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-2.6.32-358.6.2.el6.x86_64(x86_64)@dogg Created on 3/24/14 at 22:17:47 by user: annesc 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_100_3_anion Parameter: 2 <- "HELIX_100_3_ANION" 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: 3/17/14 17:25:53 CREATED BY USER: ANNESC TITLE> * RESIDUE SEQUENCE -- 31 RESIDUES LYS MET LYS ALA VAL MET ILE GLY ALA CYS PHE LEU ILE ASP PHE MET PHE PHE GLU SER THR GLY SER GLN GLU GLN LYS SER GLY VAL TRP ***** Message from SEQRDR ***** THE SYSTEM CONTAINS 6 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 0 ASP - 1 GLU - 2 LYS - 3 TYR - 0 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 = 31 Number of atoms = 296 Number of groups = 112 Number of bonds = 301 Number of angles = 428 Number of dihedrals = 171 Number of impropers = 143 Number of cross-terms = 0 Number of HB acceptors = 44 Number of HB donors = 51 Number of NB exclusions = 48 Total charge = -0.00000 CHARMM> CHARMM> !patch disu prot 6 prot 120 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: 3/17/14 17:25:53 CREATED BY USER: ANNESC 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> 51 atoms have been selected out of 296 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 754 exclusions and 501 interactions(1-4) found 278 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 MET N . Place: H , , , constructed for donor PROT 3 LYS N . Place: H , , , constructed for donor PROT 4 ALA N . Place: H , , , constructed for donor PROT 5 VAL N . Place: H , , , constructed for donor PROT 6 MET N . Place: H , , , constructed for donor PROT 7 ILE N . Place: H , , , constructed for donor PROT 8 GLY N . Place: H , , , constructed for donor PROT 9 ALA N . Place: H , , , constructed for donor PROT 10 CYS N . Place: H , , , constructed for donor PROT 11 PHE N . Place: H , , , constructed for donor PROT 12 LEU N . Place: H , , , constructed for donor PROT 13 ILE N . Place: H , , , constructed for donor PROT 14 ASP N . Place: H , , , constructed for donor PROT 15 PHE N . Place: H , , , constructed for donor PROT 16 MET N . Place: H , , , constructed for donor PROT 17 PHE N . Place: H , , , constructed for donor PROT 18 PHE N . Place: H , , , constructed for donor PROT 19 GLU N . Place: H , , , constructed for donor PROT 20 SER N . Place: H , , , constructed for donor PROT 21 THR N . Place: H , , , constructed for donor PROT 22 GLY N . Place: H , , , constructed for donor PROT 23 SER N . Place: H , , , constructed for donor PROT 24 GLN N . Place: H , , , constructed for donor PROT 25 GLU N . Place: H , , , constructed for donor PROT 26 GLN N . Place: H , , , constructed for donor PROT 27 LYS N . Place: H , , , constructed for donor PROT 28 SER N . Place: H , , , constructed for donor PROT 29 GLY N . Place: H , , , constructed for donor PROT 30 VAL N . Place: H , , , constructed for donor PROT 31 TRP N . Place: HE1 , , , constructed for donor PROT 31 TRP NE1 . NBONDX: 243 atom and 0 group interactions within 16.00 A. Spin: HT1 ,HT2 ,HT3 , constructed for donor PROT 1 LYS N . NBONDX: 243 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 1 LYS NZ . NBONDX: 267 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 3 LYS NZ . NBONDX: 185 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 20 SER OG . NBONDX: 187 atom and 0 group interactions within 16.00 A. Spin: HG1 , , , constructed for donor PROT 21 THR OG1 . NBONDX: 180 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 23 SER OG . NBONDX: 330 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 24 GLN NE2 . NBONDX: 274 atom and 0 group interactions within 16.00 A. Spin: HE21,HE22, , constructed for donor PROT 26 GLN NE2 . NBONDX: 387 atom and 0 group interactions within 16.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor PROT 27 LYS NZ . NBONDX: 138 atom and 0 group interactions within 16.00 A. Spin: HG , , , constructed for donor PROT 28 SER OG . CHARMM> CHARMM> CHARMM> CHARMM> coor orient !this aligns it with x axis ORIENT THE COORDINATES TO ALIGN WITH AXIS MOMENTS 17542.79762097 -16213.43205658 -17595.56462856 19570.31789474 18551.56520670 21975.77764146 Transpose of the rotation matrix 0.615112 0.573661 -0.540880 -0.231309 0.787126 0.571776 0.753746 -0.226596 0.616864 CENTER OF ATOMS BEFORE TRANSLATION 13.57914 7.18454 -13.17783 AXIS OF ROTATION IS 0.463932 0.752304 0.467766 ANGLE IS 59.37 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> coor rotate xdir 1. ydir 0. zdir 0. phi 90.0 ROTATION MATRIX 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 AXIS OF ROTATION IS 1.000000 0.000000 0.000000 ANGLE IS 90.00 SELECTED COORDINATES ROTATED IN THE MAIN SET. CHARMM> coor trans zdir 0 TRANSLATION VECTOR 0.000000 0.000000 0.000000 SELECTED COORDINATES TRANSLATED IN THE MAIN SET. CHARMM> CHARMM> CHARMM> open write unit 2 card name ../coor/@2.crd Parameter: 2 -> "HELIX_100_3_ANION" VOPEN> Attempting to open::../coor/helix_100_3_anion.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_100_3_anion.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_100_3_ANION" VOPEN> Attempting to open::../coor/helix_100_3_anion.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_100_3_anion.pdb CHARMM> write coor pdb unit 2 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> open unit 1 name ../lib/@2.psf write formatted Parameter: 2 -> "HELIX_100_3_ANION" VOPEN> Attempting to open::../lib/helix_100_3_anion.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_100_3_anion.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_100_3_ANION" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../lib/helix_100_3_anion.xplor.psf:: OPNLGU> Unit 1 opened for WRITE access to ../lib/helix_100_3_anion.xplor.psf CHARMM> write psf xplor card unit 1 RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB RDTITL> * CHARMM> 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 1.00 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 754 exclusions and 501 interactions(1-4) found 278 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS QM groups found: 0 among 112 groups General group nonbond list generation found: 2124 GROUP PAIRS WERE FOUND FOR GROUP LIST 4204 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 1255 atom exclusions. There are 2124 group pairs and 278 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS General group nonbond list generation found: 2124 GROUP PAIRS WERE FOUND FOR GROUP LIST 4204 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 -734.46956 0.00000 3.03887 0.00000 MINI INTERN> 8.65431 34.87031 0.00000 17.49368 3.51382 MINI EXTERN> -180.62396 -522.12994 0.00000 -96.24779 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -752.02038 17.55082 2.38155 0.04783 MINI INTERN> 5.64034 30.63914 0.00000 11.15054 3.95340 MINI EXTERN> -173.52411 -534.48147 0.00000 -95.39823 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -755.18367 3.16328 0.92659 0.01668 MINI INTERN> 4.28847 29.59984 0.00000 10.17077 4.71988 MINI EXTERN> -168.70639 -540.29389 0.00000 -94.96234 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -756.71000 1.52633 0.34355 0.00969 MINI INTERN> 4.22725 29.51405 0.00000 9.92940 4.12356 MINI EXTERN> -172.74757 -536.61121 0.00000 -95.14549 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -757.49496 0.78496 0.46489 0.00939 MINI INTERN> 4.27746 29.39240 0.00000 9.92470 4.04856 MINI EXTERN> -173.41621 -536.43504 0.00000 -95.28683 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -757.98033 0.48537 0.24093 0.00545 MINI INTERN> 4.13062 29.75337 0.00000 9.84163 4.19430 MINI EXTERN> -172.05908 -538.52347 0.00000 -95.31770 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -758.51670 0.53637 0.19175 0.00528 MINI INTERN> 4.21025 29.67322 0.00000 10.04186 4.22522 MINI EXTERN> -171.98110 -539.23124 0.00000 -95.45490 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -758.96575 0.44906 0.52770 0.00853 MINI INTERN> 4.33695 29.18459 0.00000 10.25803 4.11018 MINI EXTERN> -171.52186 -539.83076 0.00000 -95.50288 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -759.22850 0.26275 0.26034 0.00496 MINI INTERN> 4.12298 29.22184 0.00000 10.31190 4.22634 MINI EXTERN> -171.39671 -540.19411 0.00000 -95.52074 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -759.34149 0.11299 0.13433 0.00288 MINI INTERN> 4.09165 29.13964 0.00000 10.29744 4.24123 MINI EXTERN> -171.29712 -540.30133 0.00000 -95.51300 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -759.44294 0.10145 0.13454 0.00279 MINI INTERN> 4.09646 29.16184 0.00000 10.43828 4.24758 MINI EXTERN> -171.23447 -540.65524 0.00000 -95.49739 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 105 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS General group nonbond list generation found: 2121 GROUP PAIRS WERE FOUND FOR GROUP LIST 4207 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 110 -759.68542 0.24248 0.12273 0.00270 MINI INTERN> 4.05547 29.06724 0.00000 10.81258 4.41856 MINI EXTERN> -170.51533 -542.05766 0.00000 -95.46629 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 120 -759.72796 0.04253 0.15148 0.00262 MINI INTERN> 4.05306 29.08336 0.00000 10.73354 4.35465 MINI EXTERN> -170.77208 -541.70467 0.00000 -95.47581 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 130 -759.78753 0.05957 0.07683 0.00152 MINI INTERN> 4.05116 29.10490 0.00000 10.91605 4.39842 MINI EXTERN> -170.50442 -542.28569 0.00000 -95.46794 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 140 -759.88779 0.10027 0.08853 0.00245 MINI INTERN> 4.12060 29.10369 0.00000 10.75755 4.34029 MINI EXTERN> -170.67020 -542.04974 0.00000 -95.48999 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 150 -759.99771 0.10992 0.20599 0.00396 MINI INTERN> 4.09807 29.33092 0.00000 10.88694 4.39371 MINI EXTERN> -170.21342 -543.00573 0.00000 -95.48820 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 160 -760.03000 0.03229 0.04406 0.00138 MINI INTERN> 4.08611 29.34190 0.00000 10.97132 4.44033 MINI EXTERN> -169.99787 -543.38316 0.00000 -95.48862 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 170 -760.11769 0.08769 0.10688 0.00223 MINI INTERN> 4.06104 29.20539 0.00000 11.08185 4.38780 MINI EXTERN> -170.09101 -543.21265 0.00000 -95.55012 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 180 -760.23643 0.11874 0.08552 0.00216 MINI INTERN> 4.10307 29.14812 0.00000 11.05116 4.41010 MINI EXTERN> -170.03416 -543.30778 0.00000 -95.60695 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 190 -760.35457 0.11814 0.18987 0.00349 MINI INTERN> 4.09049 29.15477 0.00000 11.19840 4.41442 MINI EXTERN> -169.58759 -543.91880 0.00000 -95.70626 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -760.38367 0.02910 0.05432 0.00122 MINI INTERN> 4.09259 29.16493 0.00000 11.13146 4.39794 MINI EXTERN> -169.79186 -543.67594 0.00000 -95.70279 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 210 -760.45208 0.06842 0.10908 0.00196 MINI INTERN> 4.11307 29.09655 0.00000 11.17691 4.34643 MINI EXTERN> -169.90241 -543.53493 0.00000 -95.74771 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 220 -760.48961 0.03753 0.10736 0.00190 MINI INTERN> 4.09208 29.11761 0.00000 11.16189 4.40413 MINI EXTERN> -169.64461 -543.89488 0.00000 -95.72583 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 230 -760.50745 0.01784 0.05379 0.00110 MINI INTERN> 4.07109 29.12203 0.00000 11.13784 4.38790 MINI EXTERN> -169.69677 -543.80090 0.00000 -95.72864 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 240 -760.56378 0.05633 0.07473 0.00178 MINI INTERN> 4.08589 29.14886 0.00000 11.09837 4.38803 MINI EXTERN> -169.71848 -543.80189 0.00000 -95.76457 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 250 -760.65527 0.09149 0.14163 0.00288 MINI INTERN> 4.15489 29.15660 0.00000 11.23381 4.40157 MINI EXTERN> -169.51670 -544.23148 0.00000 -95.85395 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 252 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 30997 ATOM PAIRS AND 5906 GROUP PAIRS General group nonbond list generation found: 2119 GROUP PAIRS WERE FOUND FOR GROUP LIST 4209 GROUP PAIRS WERE BEYOND CUTOFFS 0 GROUP PAIRS WERE NOT SELECTED 0 QM group pairs excluded MINI> 260 -760.69894 0.04367 0.08791 0.00167 MINI INTERN> 4.12208 29.13313 0.00000 11.20339 4.40929 MINI EXTERN> -169.54738 -544.15396 0.00000 -95.86549 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 270 -760.72165 0.02271 0.06677 0.00162 MINI INTERN> 4.11589 29.14895 0.00000 11.22755 4.42111 MINI EXTERN> -169.46821 -544.30028 0.00000 -95.86665 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 280 -760.78595 0.06429 0.15290 0.00262 MINI INTERN> 4.17661 28.96807 0.00000 11.37070 4.42163 MINI EXTERN> -169.50606 -544.30031 0.00000 -95.91658 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 290 -760.82899 0.04304 0.07946 0.00152 MINI INTERN> 4.12969 29.00282 0.00000 11.28571 4.40497 MINI EXTERN> -169.68648 -544.04691 0.00000 -95.91878 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -760.85334 0.02435 0.06873 0.00147 MINI INTERN> 4.12588 28.95754 0.00000 11.27738 4.43843 MINI EXTERN> -169.51307 -544.22079 0.00000 -95.91871 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 -760.85334 0.02435 0.06873 0.00133 ABNR INTERN> 4.12588 28.95754 0.00000 11.27738 4.43843 ABNR EXTERN> -169.51307 -544.22079 0.00000 -95.91871 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> open write unit 2 card name ../coor/@2min.crd Parameter: 2 -> "HELIX_100_3_ANION" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 2 with status "KEEP" VOPEN> Attempting to open::../coor/helix_100_3_anionmin.crd:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_100_3_anionmin.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_100_3_ANION" VOPEN> Attempting to open::../coor/helix_100_3_anionmin.pdb:: OPNLGU> Unit 2 opened for WRITE access to ../coor/helix_100_3_anionmin.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 51 constraints will held by SHAKE. CHARMM> CHARMM> open write unit 31 card name ../rst/@2.rst Parameter: 2 -> "HELIX_100_3_ANION" VOPEN> Attempting to open::../rst/helix_100_3_anion.rst:: OPNLGU> Unit 31 opened for WRITE access to ../rst/helix_100_3_anion.rst CHARMM> open write unit 32 file name ../dcd/@2.dcd Parameter: 2 -> "HELIX_100_3_ANION" VOPEN> Attempting to open::../dcd/helix_100_3_anion.dcd:: OPNLGU> Unit 32 opened for WRITE access to ../dcd/helix_100_3_anion.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 1255 atom exclusions. There are 2119 group pairs and 278 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 = 831 SEED FOR RANDOM NUMBER GENERATOR IS 314159 GAUSSIAN OPTION IS 1 VELOCITIES ASSIGNED AT TEMPERATURE = 300.0000 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.96674231E-02 VELOCITY : 2.73643709E-03 -1.19784001E-02 1.75130898E-02 ANGULAR MOMENTUM : 86.696000 570.78531 -1473.5019 KINETIC ENERGY : 0.80486546 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -537.32824 223.52510 -760.85334 270.71708 DYNA PROP> 0.07105 -537.32291 223.54110 0.00533 16.08555 DYNA INTERN> 4.12588 28.95754 0.00000 11.27738 4.43843 DYNA EXTERN> -169.51307 -544.22079 0.00000 -95.91871 0.00000 DYNA PRESS> 0.00000 -10.72370 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 -534.12255 109.42875 -643.55129 132.53201 DYNA PROP> 14.20460 -533.02659 112.61430 1.09596 70.19703 DYNA INTERN> 30.92410 71.57747 0.00000 25.31164 21.97337 DYNA EXTERN> -164.68174 -530.67376 0.00000 -97.98237 0.00000 DYNA PRESS> 0.00000 -46.79802 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 -534.43341 115.52874 -649.96215 139.91987 DYNA PROP> 13.77931 -533.00648 118.50092 1.42694 27.51283 DYNA INTERN> 36.79319 63.42319 0.00000 22.79449 16.65575 DYNA EXTERN> -159.26234 -532.75700 0.00000 -97.60943 0.00000 DYNA PRESS> 0.00000 -18.34189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.85672 OLD TEMPERATURE - 139.9199 NEW TEMPERATURE - 482.3614 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 2.13858302E-02 VELOCITY : -3.02185204E-14 9.63414855E-15 7.98069691E-04 ANGULAR MOMENTUM : 27.002033 47.712087 4.16929508E-10 KINETIC ENERGY : 1.12006814E-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 -251.69659 398.26556 -649.96215 482.34981 DYNA PROP> 13.77931 -250.67161 401.35269 1.02498 70.12292 DYNA INTERN> 36.79319 63.42319 0.00000 22.79449 16.65575 DYNA EXTERN> -159.26234 -532.75700 0.00000 -97.60943 0.00000 DYNA PRESS> 0.00000 -46.74861 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 -246.53427 250.34483 -496.87910 303.19916 DYNA PROP> 22.70694 -244.45080 258.35912 2.08347 563.97783 DYNA INTERN> 97.40316 112.14350 0.00000 30.61563 35.53237 DYNA EXTERN> -159.51109 -513.50882 0.00000 -99.55385 0.00000 DYNA PRESS> 0.00000 -375.98522 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 -247.23099 260.19081 -507.42180 315.12388 DYNA PROP> 21.80374 -244.44297 267.88875 2.78802 -100.69510 DYNA INTERN> 85.32187 104.61913 0.00000 33.93888 32.88610 DYNA EXTERN> -143.55669 -519.29453 0.00000 -101.33656 0.00000 DYNA PRESS> 0.00000 67.13006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98075 OLD TEMPERATURE - 315.1239 NEW TEMPERATURE - 303.1074 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 2.41504590E-02 VELOCITY : -8.79727485E-15 1.66503521E-15 6.27684615E-04 ANGULAR MOMENTUM : 15.200697 34.139766 1.66509876E-10 KINETIC ENERGY : 6.92860458E-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> 400 0.80000 -257.15638 250.26543 -507.42180 303.10299 DYNA PROP> 21.80374 -254.59056 257.96133 2.56582 -101.83139 DYNA INTERN> 85.32187 104.61913 0.00000 33.93888 32.88610 DYNA EXTERN> -143.55669 -519.29453 0.00000 -101.33656 0.00000 DYNA PRESS> 0.00000 67.88759 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 -256.73904 241.82854 -498.56758 292.88486 DYNA PROP> 22.32015 -254.57980 249.82673 2.15924 363.44241 DYNA INTERN> 79.15869 122.03928 0.00000 34.64678 34.74040 DYNA EXTERN> -157.06066 -510.91384 0.00000 -101.17822 0.00000 DYNA PRESS> 0.00000 -242.29494 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 -257.52038 256.32123 -513.84161 310.43734 DYNA PROP> 21.24356 -254.47473 263.44897 3.04565 30.83923 DYNA INTERN> 69.57545 114.51479 0.00000 25.56658 36.91165 DYNA EXTERN> -137.47581 -523.89213 0.00000 -99.04215 0.00000 DYNA PRESS> 0.00000 -20.55949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -257.52038 256.32123 -513.84161 310.43734 DYNA PROP> 21.24356 -255.01562 263.44897 2.50475 30.83923 DYNA INTERN> 69.57545 114.51479 0.00000 25.56658 36.91165 DYNA EXTERN> -137.47581 -523.89213 0.00000 -99.04215 0.00000 DYNA PRESS> 0.00000 -20.55949 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 -256.94529 246.90660 -503.85190 299.03503 DYNA PROP> 21.33381 -254.54779 254.27305 2.39751 552.95197 DYNA INTERN> 83.15516 120.46289 0.00000 30.01670 32.65309 DYNA EXTERN> -152.56652 -516.78923 0.00000 -100.78398 0.00000 DYNA PRESS> 0.00000 -368.63465 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 -257.14796 252.47719 -509.62516 305.78172 DYNA PROP> 20.96564 -254.54829 259.77972 2.59967 504.32191 DYNA INTERN> 73.41973 112.08968 0.00000 30.19285 32.48613 DYNA EXTERN> -138.84165 -516.93485 0.00000 -102.03706 0.00000 DYNA PRESS> 0.00000 -336.21461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -257.14796 252.47719 -509.62516 305.78172 DYNA PROP> 20.96564 -255.55694 259.77972 1.59102 504.32191 DYNA INTERN> 73.41973 112.08968 0.00000 30.19285 32.48613 DYNA EXTERN> -138.84165 -516.93485 0.00000 -102.03706 0.00000 DYNA PRESS> 0.00000 -336.21461 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 -256.82090 240.04155 -496.86246 290.72058 DYNA PROP> 21.94152 -254.45670 247.54504 2.36421 21.40864 DYNA INTERN> 81.96533 109.02969 0.00000 37.52418 35.90748 DYNA EXTERN> -150.73579 -508.30813 0.00000 -102.24522 0.00000 DYNA PRESS> 0.00000 -14.27243 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 -256.59216 238.07697 -494.66912 288.34123 DYNA PROP> 21.87715 -254.54535 245.97409 2.04681 317.78448 DYNA INTERN> 81.08815 118.84592 0.00000 27.57757 36.36808 DYNA EXTERN> -150.55241 -507.22654 0.00000 -100.76990 0.00000 DYNA PRESS> 0.00000 -211.85632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -310.42285 219.38185 -529.80470 265.69908 AVER PROP> 20.31616 -308.19860 226.06903 2.22425 239.96453 AVER INTERN> 73.49279 102.40930 0.00000 31.83486 32.06541 AVER EXTERN> -150.65553 -519.03872 0.00000 -99.91281 0.00000 AVER PRESS> 0.00000 -159.97635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2.00000 111.90172 55.17421 58.92815 66.82293 FLUC PROP> 3.13294 112.47788 56.80080 0.87371 261.33251 FLUC INTERN> 18.33015 19.40347 0.00000 6.16759 7.60687 FLUC EXTERN> 8.32966 9.04286 0.00000 1.86878 0.00000 FLUC PRESS> 0.00000 174.22167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 0.26245152 0.26245152 E AT STEP 0 : -439.55559 -439.55559 CORR. COEFFICIENT : 0.67358302 0.67358302 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -256.59216 238.07697 -494.66912 288.34123 DYNA PROP> 21.87715 -253.44882 245.97409 3.14334 317.78448 DYNA INTERN> 81.08815 118.84592 0.00000 27.57757 36.36808 DYNA EXTERN> -150.55241 -507.22654 0.00000 -100.76990 0.00000 DYNA PRESS> 0.00000 -211.85632 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 -257.62651 266.99804 -524.62454 323.36829 DYNA PROP> 19.90164 -254.37197 273.70086 3.25454 82.35139 DYNA INTERN> 77.98116 107.50543 0.00000 29.94164 28.79038 DYNA EXTERN> -149.83199 -521.38836 0.00000 -97.62282 0.00000 DYNA PRESS> 0.00000 -54.90092 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 -256.57621 246.68732 -503.26354 298.76945 DYNA PROP> 21.76546 -254.60355 254.37500 1.97266 164.07443 DYNA INTERN> 85.94894 108.21622 0.00000 38.97975 37.42509 DYNA EXTERN> -159.20830 -515.01313 0.00000 -99.61209 0.00000 DYNA PRESS> 0.00000 -109.38296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -256.57621 246.68732 -503.26354 298.76945 DYNA PROP> 21.76546 -255.98454 254.37500 0.59167 164.07443 DYNA INTERN> 85.94894 108.21622 0.00000 38.97975 37.42509 DYNA EXTERN> -159.20830 -515.01313 0.00000 -99.61209 0.00000 DYNA PRESS> 0.00000 -109.38296 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 -257.06949 255.60773 -512.67722 309.57320 DYNA PROP> 20.44755 -254.53407 262.65734 2.53542 222.16956 DYNA INTERN> 85.54212 105.09999 0.00000 42.73597 26.75874 DYNA EXTERN> -149.73003 -521.02549 0.00000 -102.05853 0.00000 DYNA PRESS> 0.00000 -148.11304 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 -256.15581 228.63073 -484.78654 276.90064 DYNA PROP> 21.94267 -254.61785 236.42782 1.53796 245.14565 DYNA INTERN> 83.13294 119.48148 0.00000 39.76264 34.87225 DYNA EXTERN> -138.83977 -522.27346 0.00000 -100.92263 0.00000 DYNA PRESS> 0.00000 -163.43044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -256.15581 228.63073 -484.78654 276.90064 DYNA PROP> 21.94267 -251.74478 236.42782 4.41103 245.14565 DYNA INTERN> 83.13294 119.48148 0.00000 39.76264 34.87225 DYNA EXTERN> -138.83977 -522.27346 0.00000 -100.92263 0.00000 DYNA PRESS> 0.00000 -163.43044 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 -256.68768 240.29126 -496.97894 291.02301 DYNA PROP> 21.58126 -254.56295 247.45666 2.12473 333.02811 DYNA INTERN> 83.74025 114.91861 0.00000 33.41808 35.71956 DYNA EXTERN> -142.04368 -522.94792 0.00000 -99.78384 0.00000 DYNA PRESS> 0.00000 -222.01874 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 -257.07801 245.96608 -503.04409 297.89594 DYNA PROP> 19.92109 -254.50757 252.66434 2.57043 -28.28078 DYNA INTERN> 75.02605 113.80999 0.00000 44.08269 30.88430 DYNA EXTERN> -162.01021 -505.22194 0.00000 -99.61496 0.00000 DYNA PRESS> 0.00000 18.85385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -257.07801 245.96608 -503.04409 297.89594 DYNA PROP> 19.92109 -255.51823 252.66434 1.55978 -28.28078 DYNA INTERN> 75.02605 113.80999 0.00000 44.08269 30.88430 DYNA EXTERN> -162.01021 -505.22194 0.00000 -99.61496 0.00000 DYNA PRESS> 0.00000 18.85385 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 -256.34490 240.48996 -496.83486 291.26367 DYNA PROP> 21.65464 -254.53353 247.94366 1.81137 100.06890 DYNA INTERN> 79.93285 113.03575 0.00000 36.15501 46.75710 DYNA EXTERN> -147.61703 -526.39431 0.00000 -98.70424 0.00000 DYNA PRESS> 0.00000 -66.71260 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 -257.36762 259.69140 -517.05902 314.51903 DYNA PROP> 20.69222 -254.51239 266.31511 2.85523 211.39538 DYNA INTERN> 73.62540 117.44595 0.00000 32.09979 35.71765 DYNA EXTERN> -146.37408 -527.86216 0.00000 -101.71157 0.00000 DYNA PRESS> 0.00000 -140.93025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -257.36762 259.69140 -517.05902 314.51903 DYNA PROP> 20.69222 -257.37571 266.31511 -0.00809 211.39538 DYNA INTERN> 73.62540 117.44595 0.00000 32.09979 35.71765 DYNA EXTERN> -146.37408 -527.86216 0.00000 -101.71157 0.00000 DYNA PRESS> 0.00000 -140.93025 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 -256.03146 234.44326 -490.47472 283.94035 DYNA PROP> 22.38944 -254.60818 242.50019 1.42327 642.88832 DYNA INTERN> 92.35645 117.77189 0.00000 26.23973 36.63290 DYNA EXTERN> -147.70660 -513.43518 0.00000 -102.33391 0.00000 DYNA PRESS> 0.00000 -428.59221 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 -256.55537 252.33477 -508.89014 305.60923 DYNA PROP> 21.39792 -254.52625 259.84325 2.02912 105.49140 DYNA INTERN> 76.01562 112.59434 0.00000 35.03955 37.25060 DYNA EXTERN> -137.74671 -531.88610 0.00000 -100.15743 0.00000 DYNA PRESS> 0.00000 -70.32760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -256.90292 247.76298 -504.66589 300.07220 AVER PROP> 21.22205 -254.52382 254.89854 2.37910 247.56233 AVER INTERN> 80.18215 112.89425 0.00000 34.42097 36.78561 AVER EXTERN> -146.18117 -522.45378 0.00000 -100.31392 0.00000 AVER PRESS> 0.00000 -165.04156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 4.00000 0.42467 9.22013 9.47267 11.16674 FLUC PROP> 0.71399 0.05277 8.96075 0.46420 267.77746 FLUC INTERN> 6.42871 7.39682 0.00000 4.53682 4.33687 FLUC EXTERN> 8.15294 7.53892 0.00000 1.47716 0.00000 FLUC PRESS> 0.00000 178.51831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63535006E-06 1.63535006E-06 E AT STEP 0 : -254.52464 -254.52464 CORR. COEFFICIENT : 8.94605643E-03 8.94605643E-03 VELOCITIES HAVE BEEN SCALED - 0.98780 OLD TEMPERATURE - 305.6092 NEW TEMPERATURE - 298.1962 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 0.39054193 VELOCITY : 1.12830750E-13 7.02276929E-16 1.33729661E-02 ANGULAR MOMENTUM : -9.5792384 975.34724 -1.34949704E-09 KINETIC ENERGY : 0.31449830 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -263.68336 245.20678 -508.89014 296.97632 DYNA PROP> 21.39792 -261.17760 252.71401 2.50576 104.82590 DYNA INTERN> 76.01562 112.59434 0.00000 35.03955 37.25060 DYNA EXTERN> -137.74671 -531.88610 0.00000 -100.15743 0.00000 DYNA PRESS> 0.00000 -69.88393 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 -264.08417 239.67596 -503.76013 290.27781 DYNA PROP> 21.55589 -261.73758 246.80246 2.34659 50.55169 DYNA INTERN> 81.88459 111.02509 0.00000 36.66193 33.33644 DYNA EXTERN> -134.47757 -530.83580 0.00000 -101.35481 0.00000 DYNA PRESS> 0.00000 -33.70113 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 -263.90262 247.78114 -511.68376 300.09421 DYNA PROP> 21.93104 -261.76286 255.20799 2.13976 356.06095 DYNA INTERN> 87.00181 109.79393 0.00000 29.21782 39.55963 DYNA EXTERN> -154.49733 -517.93646 0.00000 -104.82316 0.00000 DYNA PRESS> 0.00000 -237.37397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -263.90262 247.78114 -511.68376 300.09421 DYNA PROP> 21.93104 -261.54219 255.20799 2.36043 356.06095 DYNA INTERN> 87.00181 109.79393 0.00000 29.21782 39.55963 DYNA EXTERN> -154.49733 -517.93646 0.00000 -104.82316 0.00000 DYNA PRESS> 0.00000 -237.37397 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 -263.99958 238.44286 -502.44244 288.78437 DYNA PROP> 22.32617 -261.76698 245.86509 2.23260 472.25606 DYNA INTERN> 87.94769 104.16490 0.00000 37.32624 37.90602 DYNA EXTERN> -155.31732 -510.01646 0.00000 -104.45351 0.00000 DYNA PRESS> 0.00000 -314.83737 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 -263.74118 244.04596 -507.78714 295.57044 DYNA PROP> 22.09171 -261.72913 251.59365 2.01204 114.44670 DYNA INTERN> 83.27388 110.12445 0.00000 35.13811 37.48103 DYNA EXTERN> -147.34602 -522.97907 0.00000 -103.47952 0.00000 DYNA PRESS> 0.00000 -76.29780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -263.74118 244.04596 -507.78714 295.57044 DYNA PROP> 22.09171 -260.65677 251.59365 3.08441 114.44670 DYNA INTERN> 83.27388 110.12445 0.00000 35.13811 37.48103 DYNA EXTERN> -147.34602 -522.97907 0.00000 -103.47952 0.00000 DYNA PRESS> 0.00000 -76.29780 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 -263.75206 240.71232 -504.46438 291.53297 DYNA PROP> 21.83759 -261.73331 248.35636 2.01875 506.85883 DYNA INTERN> 79.55636 122.91752 0.00000 36.01703 32.56510 DYNA EXTERN> -148.23706 -524.22923 0.00000 -103.05410 0.00000 DYNA PRESS> 0.00000 -337.90589 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 -263.98281 243.59111 -507.57392 295.01955 DYNA PROP> 21.55906 -261.73252 250.95148 2.25029 258.25291 DYNA INTERN> 82.82302 102.39741 0.00000 45.64753 37.20946 DYNA EXTERN> -147.03868 -525.34345 0.00000 -103.26922 0.00000 DYNA PRESS> 0.00000 -172.16861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -263.98281 243.59111 -507.57392 295.01955 DYNA PROP> 21.55906 -261.76210 250.95148 2.22071 258.25291 DYNA INTERN> 82.82302 102.39741 0.00000 45.64753 37.20946 DYNA EXTERN> -147.03868 -525.34345 0.00000 -103.26922 0.00000 DYNA PRESS> 0.00000 -172.16861 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 -263.75445 248.75584 -512.51029 301.27469 DYNA PROP> 22.00957 -261.71872 256.31164 2.03573 135.57129 DYNA INTERN> 83.43792 106.69902 0.00000 43.83204 33.50725 DYNA EXTERN> -149.77484 -525.54002 0.00000 -104.67166 0.00000 DYNA PRESS> 0.00000 -90.38086 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 -263.71080 251.18013 -514.89093 304.21081 DYNA PROP> 22.39834 -261.76386 259.03797 1.94694 599.88924 DYNA INTERN> 81.26633 114.03050 0.00000 44.73299 37.40819 DYNA EXTERN> -162.62205 -523.15925 0.00000 -106.54765 0.00000 DYNA PRESS> 0.00000 -399.92616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -263.71080 251.18013 -514.89093 304.21081 DYNA PROP> 22.39834 -259.67360 259.03797 4.03720 599.88924 DYNA INTERN> 81.26633 114.03050 0.00000 44.73299 37.40819 DYNA EXTERN> -162.62205 -523.15925 0.00000 -106.54765 0.00000 DYNA PRESS> 0.00000 -399.92616 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 -264.65824 252.47518 -517.13343 305.77928 DYNA PROP> 21.18322 -261.65025 259.54651 3.00799 85.48638 DYNA INTERN> 84.46928 102.86912 0.00000 35.93973 29.66786 DYNA EXTERN> -132.65996 -528.54741 0.00000 -108.87205 0.00000 DYNA PRESS> 0.00000 -56.99092 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 -263.95799 251.83328 -515.79127 305.00185 DYNA PROP> 22.04345 -261.69706 259.40000 2.26093 113.74073 DYNA INTERN> 87.81920 113.85975 0.00000 35.38922 38.88604 DYNA EXTERN> -154.57715 -525.81164 0.00000 -111.35670 0.00000 DYNA PRESS> 0.00000 -75.82715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -264.14805 247.56873 -511.71679 299.83695 AVER PROP> 21.44181 -261.72338 254.84139 2.42467 261.55376 AVER INTERN> 81.55283 110.12276 0.00000 36.82377 35.04282 AVER EXTERN> -148.20998 -522.49038 0.00000 -104.55862 0.00000 AVER PRESS> 0.00000 -174.36917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 6.00000 0.39929 8.93117 9.18211 10.81678 FLUC PROP> 0.66617 0.04960 8.70652 0.43576 256.49883 FLUC INTERN> 6.42842 6.82754 0.00000 4.70724 4.15976 FLUC EXTERN> 6.96011 5.69907 0.00000 2.81045 0.00000 FLUC PRESS> 0.00000 170.99922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.30340912E-06 1.30340912E-06 E AT STEP 0 : -261.72403 -261.72403 CORR. COEFFICIENT : 7.58540106E-03 7.58540106E-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> 3000 6.00000 -263.95799 251.83328 -515.79127 305.00185 DYNA PROP> 22.04345 -258.41766 259.40000 5.54033 113.74073 DYNA INTERN> 87.81920 113.85975 0.00000 35.38922 38.88604 DYNA EXTERN> -154.57715 -525.81164 0.00000 -111.35670 0.00000 DYNA PRESS> 0.00000 -75.82715 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 -263.89665 260.79064 -524.68729 315.85035 DYNA PROP> 22.09051 -261.67884 268.27641 2.21780 104.29725 DYNA INTERN> 92.30738 101.53327 0.00000 34.65283 28.47222 DYNA EXTERN> -144.37762 -526.88609 0.00000 -110.38928 0.00000 DYNA PRESS> 0.00000 -69.53150 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 -264.52817 254.89694 -519.42512 308.71234 DYNA PROP> 21.45727 -261.58795 261.81336 2.94023 -93.92341 DYNA INTERN> 82.65981 105.22445 0.00000 33.91824 32.69619 DYNA EXTERN> -135.99712 -529.16024 0.00000 -108.76644 0.00000 DYNA PRESS> 0.00000 62.61561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96357 OLD TEMPERATURE - 308.7123 NEW TEMPERATURE - 286.6284 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.3041340 VELOCITY : -9.01518020E-14 5.23702628E-15 3.77767401E-02 ANGULAR MOMENTUM : 120.95851 2456.2622 -2.87595557E-10 KINETIC ENERGY : 2.5096420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -289.78723 229.63789 -519.42512 278.12043 DYNA PROP> 21.45727 -287.48076 236.54847 2.30647 -96.52849 DYNA INTERN> 82.65981 105.22445 0.00000 33.91824 32.69619 DYNA EXTERN> -135.99712 -529.16024 0.00000 -108.76644 0.00000 DYNA PRESS> 0.00000 64.35233 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 -289.78522 244.39734 -534.18256 295.99600 DYNA PROP> 21.00686 -287.31851 251.36933 2.46671 159.01904 DYNA INTERN> 69.85320 114.25282 0.00000 33.04347 36.66514 DYNA EXTERN> -154.25420 -521.31466 0.00000 -112.42834 0.00000 DYNA PRESS> 0.00000 -106.01269 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 -289.64877 238.63352 -528.28229 289.01529 DYNA PROP> 21.19632 -287.41582 245.90548 2.23294 253.63060 DYNA INTERN> 80.38578 113.49395 0.00000 26.62038 34.53155 DYNA EXTERN> -153.04163 -515.81474 0.00000 -114.45757 0.00000 DYNA PRESS> 0.00000 -169.08707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -289.64877 238.63352 -528.28229 289.01529 DYNA PROP> 21.19632 -288.82483 245.90548 0.82394 253.63060 DYNA INTERN> 80.38578 113.49395 0.00000 26.62038 34.53155 DYNA EXTERN> -153.04163 -515.81474 0.00000 -114.45757 0.00000 DYNA PRESS> 0.00000 -169.08707 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 -289.85994 230.83435 -520.69429 279.56951 DYNA PROP> 21.05888 -287.36388 237.95088 2.49606 343.04918 DYNA INTERN> 79.93830 103.54469 0.00000 36.65162 40.57140 DYNA EXTERN> -158.34879 -507.66708 0.00000 -115.38442 0.00000 DYNA PRESS> 0.00000 -228.69945 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 -289.93605 243.77499 -533.71104 295.24225 DYNA PROP> 21.69595 -287.35295 250.99604 2.58309 -280.20909 DYNA INTERN> 74.86444 102.17217 0.00000 28.91068 35.44292 DYNA EXTERN> -152.51309 -507.69266 0.00000 -114.89551 0.00000 DYNA PRESS> 0.00000 186.80606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.05818 OLD TEMPERATURE - 295.2423 NEW TEMPERATURE - 330.5974 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.3730365 VELOCITY : -2.98768833E-14 -3.22318848E-16 7.41410785E-03 ANGULAR MOMENTUM : 15.178570 609.68831 -3.87583612E-10 KINETIC ENERGY : 9.66675268E-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> 3600 7.20000 -261.10781 272.60324 -533.71104 330.15689 DYNA PROP> 21.69595 -258.69355 279.83727 2.41426 -275.68591 DYNA INTERN> 74.86444 102.17217 0.00000 28.91068 35.44292 DYNA EXTERN> -152.51309 -507.69266 0.00000 -114.89551 0.00000 DYNA PRESS> 0.00000 183.79061 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 -260.28658 238.07557 -498.36215 288.33954 DYNA PROP> 22.77245 -257.97062 246.24738 2.31596 403.59245 DYNA INTERN> 92.14593 109.81734 0.00000 46.25428 36.29431 DYNA EXTERN> -151.23455 -516.17587 0.00000 -115.46358 0.00000 DYNA PRESS> 0.00000 -269.06163 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 -261.26020 268.52925 -529.78946 325.22278 DYNA PROP> 21.49466 -257.79319 275.73507 3.46701 28.54513 DYNA INTERN> 76.49253 106.44561 0.00000 41.83146 38.41163 DYNA EXTERN> -154.42617 -526.08322 0.00000 -112.46129 0.00000 DYNA PRESS> 0.00000 -19.03009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97758 OLD TEMPERATURE - 325.2228 NEW TEMPERATURE - 310.8005 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.3827842 VELOCITY : -1.92555445E-14 1.54522705E-15 2.62625713E-03 ANGULAR MOMENTUM : 18.680577 221.20232 -4.96786455E-10 KINETIC ENERGY : 1.21293436E-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> 3800 7.60000 -273.21880 256.57066 -529.78946 310.73942 DYNA PROP> 21.49466 -270.81889 263.77354 2.39991 27.04343 DYNA INTERN> 76.49253 106.44561 0.00000 41.83146 38.41163 DYNA EXTERN> -154.42617 -526.08322 0.00000 -112.46129 0.00000 DYNA PRESS> 0.00000 -18.02895 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 -272.81564 257.58043 -530.39606 311.96238 DYNA PROP> 22.03980 -270.12477 265.15561 2.69087 11.44434 DYNA INTERN> 85.21691 102.74240 0.00000 31.41173 36.45308 DYNA EXTERN> -135.90805 -538.75541 0.00000 -111.55673 0.00000 DYNA PRESS> 0.00000 -7.62956 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 -272.26256 238.66741 -510.92998 289.05633 DYNA PROP> 22.64219 -270.08624 246.65054 2.17632 609.11363 DYNA INTERN> 91.09655 112.44933 0.00000 40.70119 40.48234 DYNA EXTERN> -151.36408 -531.92764 0.00000 -112.36768 0.00000 DYNA PRESS> 0.00000 -406.07575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -275.35462 246.85541 -522.21003 298.97303 AVER PROP> 21.83406 -272.87150 254.30762 2.48312 248.65901 AVER INTERN> 84.54847 108.63151 0.00000 34.98055 36.51380 AVER EXTERN> -150.51947 -523.70877 0.00000 -112.65612 0.00000 AVER PRESS> 0.00000 -165.77267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 8.00000 12.39315 11.88723 10.18529 14.39694 FLUC PROP> 0.81944 12.46094 11.82750 0.46977 271.30735 FLUC INTERN> 6.73666 6.58045 0.00000 4.44831 4.38547 FLUC EXTERN> 6.81545 9.37681 0.00000 2.03050 0.00000 FLUC PRESS> 0.00000 180.87157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.07474765E-03 6.07474765E-03 E AT STEP 0 : -275.91191 -275.91191 CORR. COEFFICIENT : 0.14072999 0.14072999 VELOCITIES HAVE BEEN SCALED - 0.99312 OLD TEMPERATURE - 289.0563 NEW TEMPERATURE - 285.0947 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.3951588 VELOCITY : 2.88546826E-14 2.02930507E-15 2.77302967E-03 ANGULAR MOMENTUM : 26.011721 208.83933 -9.06328598E-11 KINETIC ENERGY : 1.35229625E-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> 4000 8.00000 -275.58503 235.34494 -510.92998 285.03240 DYNA PROP> 22.64219 -272.92425 243.32734 2.66079 608.72815 DYNA INTERN> 91.09655 112.44933 0.00000 40.70119 40.48234 DYNA EXTERN> -151.36408 -531.92764 0.00000 -112.36768 0.00000 DYNA PRESS> 0.00000 -405.81876 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 -275.85442 246.04337 -521.89779 297.98955 DYNA PROP> 21.76938 -273.45984 253.53092 2.39458 -136.58777 DYNA INTERN> 83.88354 114.30804 0.00000 39.81937 44.09428 DYNA EXTERN> -156.82826 -533.97828 0.00000 -113.19649 0.00000 DYNA PRESS> 0.00000 91.05852 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 -275.71947 242.35055 -518.07002 293.51707 DYNA PROP> 22.00697 -273.54319 250.08664 2.17628 583.88631 DYNA INTERN> 87.70533 114.46490 0.00000 36.74822 36.23748 DYNA EXTERN> -157.25031 -522.17486 0.00000 -113.80078 0.00000 DYNA PRESS> 0.00000 -389.25754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -275.71947 242.35055 -518.07002 293.51707 DYNA PROP> 22.00697 -274.31321 250.08664 1.40626 583.88631 DYNA INTERN> 87.70533 114.46490 0.00000 36.74822 36.23748 DYNA EXTERN> -157.25031 -522.17486 0.00000 -113.80078 0.00000 DYNA PRESS> 0.00000 -389.25754 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 -275.72128 253.66473 -529.38600 307.21997 DYNA PROP> 21.78000 -273.44936 261.23529 2.27192 170.41493 DYNA INTERN> 81.71098 106.09817 0.00000 33.77807 37.94550 DYNA EXTERN> -144.95753 -532.50511 0.00000 -111.45608 0.00000 DYNA PRESS> 0.00000 -113.60995 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 -275.69878 242.83915 -518.53793 294.10883 DYNA PROP> 21.83675 -273.41970 250.16036 2.27908 228.75660 DYNA INTERN> 86.14228 105.81321 0.00000 39.30855 32.41564 DYNA EXTERN> -144.99531 -526.81181 0.00000 -110.41050 0.00000 DYNA PRESS> 0.00000 -152.50440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -275.69878 242.83915 -518.53793 294.10883 DYNA PROP> 21.83675 -272.32623 250.16036 3.37255 228.75660 DYNA INTERN> 86.14228 105.81321 0.00000 39.30855 32.41564 DYNA EXTERN> -144.99531 -526.81181 0.00000 -110.41050 0.00000 DYNA PRESS> 0.00000 -152.50440 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 -275.83775 249.10973 -524.94748 301.70329 DYNA PROP> 21.60773 -273.47489 256.57416 2.36286 344.77765 DYNA INTERN> 88.88235 98.12386 0.00000 43.19848 38.53012 DYNA EXTERN> -155.35620 -526.71111 0.00000 -111.61497 0.00000 DYNA PRESS> 0.00000 -229.85177 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 -276.37946 243.37081 -519.75026 294.75273 DYNA PROP> 20.95058 -273.41455 250.29141 2.96491 335.37626 DYNA INTERN> 76.77962 107.59777 0.00000 51.00902 34.43139 DYNA EXTERN> -153.19014 -522.79437 0.00000 -113.58355 0.00000 DYNA PRESS> 0.00000 -223.58417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -276.37946 243.37081 -519.75026 294.75273 DYNA PROP> 20.95058 -272.49827 250.29141 3.88118 335.37626 DYNA INTERN> 76.77962 107.59777 0.00000 51.00902 34.43139 DYNA EXTERN> -153.19014 -522.79437 0.00000 -113.58355 0.00000 DYNA PRESS> 0.00000 -223.58417 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 -276.22117 252.74220 -528.96337 306.10267 DYNA PROP> 21.20621 -273.50362 259.73918 2.71755 208.19859 DYNA INTERN> 79.76483 105.67163 0.00000 36.48512 43.75093 DYNA EXTERN> -155.77329 -523.64062 0.00000 -115.22197 0.00000 DYNA PRESS> 0.00000 -138.79906 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 -276.05680 235.78622 -511.84302 285.56684 DYNA PROP> 21.61039 -273.38909 242.84974 2.66770 132.05767 DYNA INTERN> 79.48334 112.29208 0.00000 43.95777 40.22523 DYNA EXTERN> -154.25333 -518.73209 0.00000 -114.81602 0.00000 DYNA PRESS> 0.00000 -88.03845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -276.05680 235.78622 -511.84302 285.56684 DYNA PROP> 21.61039 -271.88461 242.84974 4.17219 132.05767 DYNA INTERN> 79.48334 112.29208 0.00000 43.95777 40.22523 DYNA EXTERN> -154.25333 -518.73209 0.00000 -114.81602 0.00000 DYNA PRESS> 0.00000 -88.03845 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 -276.01813 245.59375 -521.61187 297.44499 DYNA PROP> 21.56397 -273.41405 252.61479 2.60408 227.96781 DYNA INTERN> 92.40268 104.47417 0.00000 34.69830 40.29187 DYNA EXTERN> -157.89857 -523.32525 0.00000 -112.25507 0.00000 DYNA PRESS> 0.00000 -151.97854 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 -276.14450 253.64000 -529.78450 307.19002 DYNA PROP> 21.40464 -273.38853 260.84984 2.75596 443.51118 DYNA INTERN> 75.81634 109.39682 0.00000 37.46735 38.84481 DYNA EXTERN> -155.07481 -525.60312 0.00000 -110.63189 0.00000 DYNA PRESS> 0.00000 -295.67412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -275.91637 245.80110 -521.71748 297.69613 AVER PROP> 21.61915 -273.46821 253.14412 2.44816 254.21555 AVER INTERN> 83.20595 110.17966 0.00000 39.85741 37.56891 AVER EXTERN> -153.40190 -526.26759 0.00000 -112.85992 0.00000 AVER PRESS> 0.00000 -169.47704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 10.00000 0.37693 7.96469 8.20780 9.64624 FLUC PROP> 0.62246 0.05308 7.73875 0.40919 235.59481 FLUC INTERN> 5.77146 6.89179 0.00000 4.09460 4.69178 FLUC EXTERN> 5.60449 5.79113 0.00000 1.45653 0.00000 FLUC PRESS> 0.00000 157.06321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07384513E-06 -1.07384513E-06 E AT STEP 0 : -273.46767 -273.46767 CORR. COEFFICIENT : -5.83978591E-03 -5.83978591E-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> 5000 10.00000 -276.14450 253.64000 -529.78450 307.19002 DYNA PROP> 21.40464 -272.96478 260.84984 3.17972 443.51118 DYNA INTERN> 75.81634 109.39682 0.00000 37.46735 38.84481 DYNA EXTERN> -155.07481 -525.60312 0.00000 -110.63189 0.00000 DYNA PRESS> 0.00000 -295.67412 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 -275.93019 250.04817 -525.97837 302.83987 DYNA PROP> 21.98416 -273.40413 257.48704 2.52607 252.53562 DYNA INTERN> 78.75477 105.61101 0.00000 36.83833 41.29432 DYNA EXTERN> -163.56885 -513.29138 0.00000 -111.61657 0.00000 DYNA PRESS> 0.00000 -168.35708 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 -276.07645 254.77300 -530.84945 308.56223 DYNA PROP> 21.01781 -273.45948 261.96744 2.61697 207.91487 DYNA INTERN> 78.05542 111.06101 0.00000 37.86909 40.48952 DYNA EXTERN> -151.29356 -534.19583 0.00000 -112.83512 0.00000 DYNA PRESS> 0.00000 -138.60991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -276.07645 254.77300 -530.84945 308.56223 DYNA PROP> 21.01781 -273.08860 261.96744 2.98785 207.91487 DYNA INTERN> 78.05542 111.06101 0.00000 37.86909 40.48952 DYNA EXTERN> -151.29356 -534.19583 0.00000 -112.83512 0.00000 DYNA PRESS> 0.00000 -138.60991 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 -275.86878 244.18094 -520.04972 295.73390 DYNA PROP> 21.47075 -273.46255 251.68469 2.40623 559.99866 DYNA INTERN> 83.87782 113.39546 0.00000 42.16297 44.96646 DYNA EXTERN> -160.36071 -530.68150 0.00000 -113.41022 0.00000 DYNA PRESS> 0.00000 -373.33244 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 -275.53857 245.28521 -520.82378 297.07132 DYNA PROP> 21.50382 -273.48402 253.11320 2.05455 60.18932 DYNA INTERN> 77.13170 122.16610 0.00000 31.45195 38.85074 DYNA EXTERN> -145.01622 -533.48010 0.00000 -111.92797 0.00000 DYNA PRESS> 0.00000 -40.12622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -275.53857 245.28521 -520.82378 297.07132 DYNA PROP> 21.50382 -274.06867 253.11320 1.46990 60.18932 DYNA INTERN> 77.13170 122.16610 0.00000 31.45195 38.85074 DYNA EXTERN> -145.01622 -533.48010 0.00000 -111.92797 0.00000 DYNA PRESS> 0.00000 -40.12622 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 -276.25943 254.14249 -530.40191 307.79860 DYNA PROP> 21.04443 -273.41592 261.34590 2.84351 493.62910 DYNA INTERN> 83.33638 103.72972 0.00000 35.76831 39.59685 DYNA EXTERN> -152.02241 -528.79475 0.00000 -112.01602 0.00000 DYNA PRESS> 0.00000 -329.08607 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 -275.93946 256.03518 -531.97464 310.09089 DYNA PROP> 21.99613 -273.42275 263.55437 2.51671 341.52240 DYNA INTERN> 86.30032 100.60556 0.00000 37.66576 33.20399 DYNA EXTERN> -143.04655 -535.03754 0.00000 -111.66619 0.00000 DYNA PRESS> 0.00000 -227.68160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99334 OLD TEMPERATURE - 310.0909 NEW TEMPERATURE - 305.9733 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.9540757 VELOCITY : -2.28019041E-14 1.18495658E-14 1.14456485E-02 ANGULAR MOMENTUM : 28.892067 663.03579 -1.11429989E-09 KINETIC ENERGY : 0.23037939 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -279.90653 252.06811 -531.97464 305.28626 DYNA PROP> 21.99613 -277.39815 259.58642 2.50838 341.07716 DYNA INTERN> 86.30032 100.60556 0.00000 37.66576 33.20399 DYNA EXTERN> -143.04655 -535.03754 0.00000 -111.66619 0.00000 DYNA PRESS> 0.00000 -227.38478 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 -279.97294 249.86630 -529.83924 302.61959 DYNA PROP> 21.48154 -277.52188 257.33331 2.45106 170.33503 DYNA INTERN> 81.81887 104.70518 0.00000 37.80362 34.95304 DYNA EXTERN> -154.23511 -521.96111 0.00000 -112.92374 0.00000 DYNA PRESS> 0.00000 -113.55668 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 -279.72688 244.75342 -524.48029 296.42725 DYNA PROP> 21.91448 -277.50706 252.43455 2.21982 -503.43409 DYNA INTERN> 82.36040 109.69666 0.00000 38.66087 29.75883 DYNA EXTERN> -140.36375 -530.92623 0.00000 -113.66707 0.00000 DYNA PRESS> 0.00000 335.62273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -279.72688 244.75342 -524.48029 296.42725 DYNA PROP> 21.91448 -277.46441 252.43455 2.26247 -503.43409 DYNA INTERN> 82.36040 109.69666 0.00000 38.66087 29.75883 DYNA EXTERN> -140.36375 -530.92623 0.00000 -113.66707 0.00000 DYNA PRESS> 0.00000 335.62273 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 -279.85618 237.32849 -517.18467 287.43472 DYNA PROP> 21.40757 -277.48034 244.69292 2.37584 557.51340 DYNA INTERN> 84.70035 115.05482 0.00000 35.76893 35.56182 DYNA EXTERN> -153.84935 -520.07774 0.00000 -114.34350 0.00000 DYNA PRESS> 0.00000 -371.67560 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 -280.17682 252.73657 -532.91339 306.09586 DYNA PROP> 21.22805 -277.42613 259.76642 2.75069 350.77039 DYNA INTERN> 84.72677 100.45805 0.00000 39.86417 32.42030 DYNA EXTERN> -156.45341 -522.49506 0.00000 -111.43421 0.00000 DYNA PRESS> 0.00000 -233.84692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -277.53136 246.66876 -524.20012 298.74697 AVER PROP> 21.66783 -275.05047 254.11163 2.48089 248.55552 AVER INTERN> 82.63261 109.20855 0.00000 37.12009 37.47938 AVER EXTERN> -153.68269 -524.37424 0.00000 -112.58382 0.00000 AVER PRESS> 0.00000 -165.70368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 12.00000 2.00312 8.12304 8.38054 9.83802 FLUC PROP> 0.62629 1.98018 7.88473 0.40012 248.99950 FLUC INTERN> 6.26279 7.01024 0.00000 3.91715 4.13311 FLUC EXTERN> 8.49578 7.15293 0.00000 1.09051 0.00000 FLUC PRESS> 0.00000 165.99967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.82183720E-03 -5.82183720E-03 E AT STEP 0 : -272.13664 -272.13664 CORR. COEFFICIENT : -0.84871872 -0.84871872 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -280.17682 252.73657 -532.91339 306.09586 DYNA PROP> 21.22805 -277.49342 259.76642 2.68339 350.77039 DYNA INTERN> 84.72677 100.45805 0.00000 39.86417 32.42030 DYNA EXTERN> -156.45341 -522.49506 0.00000 -111.43421 0.00000 DYNA PRESS> 0.00000 -233.84692 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 -280.20908 259.87458 -540.08366 314.74088 DYNA PROP> 21.24358 -277.31102 266.92026 2.89806 366.49695 DYNA INTERN> 78.53802 98.97255 0.00000 32.62877 36.45730 DYNA EXTERN> -144.59561 -532.13864 0.00000 -109.94605 0.00000 DYNA PRESS> 0.00000 -244.33130 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 -279.22179 242.26040 -521.48219 293.40789 DYNA PROP> 21.94780 -277.44638 250.36105 1.77541 66.78857 DYNA INTERN> 81.77934 118.92835 0.00000 33.40504 39.66573 DYNA EXTERN> -156.93356 -528.21595 0.00000 -110.11114 0.00000 DYNA PRESS> 0.00000 -44.52571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98252 OLD TEMPERATURE - 293.4079 NEW TEMPERATURE - 283.2387 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 1.9726468 VELOCITY : 8.11390587E-14 2.72460595E-16 2.43436923E-03 ANGULAR MOMENTUM : -1.6519853 175.25925 8.27333393E-12 KINETIC ENERGY : 1.04216314E-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> 6200 12.40000 -287.65110 233.83109 -521.48219 283.19893 DYNA PROP> 21.94780 -284.95280 241.92888 2.69830 65.60187 DYNA INTERN> 81.77934 118.92835 0.00000 33.40504 39.66573 DYNA EXTERN> -156.93356 -528.21595 0.00000 -110.11114 0.00000 DYNA PRESS> 0.00000 -43.73458 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 -289.08173 246.77658 -535.85830 298.87755 DYNA PROP> 20.55473 -285.97010 253.36876 3.11162 309.37927 DYNA INTERN> 77.78276 103.26002 0.00000 32.66482 38.44885 DYNA EXTERN> -158.45043 -517.16294 0.00000 -112.40137 0.00000 DYNA PRESS> 0.00000 -206.25284 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 -288.36230 252.92686 -541.28916 306.32632 DYNA PROP> 21.25752 -286.07259 260.22405 2.28971 214.79732 DYNA INTERN> 79.55716 104.72516 0.00000 28.55843 42.51889 DYNA EXTERN> -152.47350 -533.02292 0.00000 -111.15239 0.00000 DYNA PRESS> 0.00000 -143.19821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.36230 252.92686 -541.28916 306.32632 DYNA PROP> 21.25752 -286.34400 260.22405 2.01830 214.79732 DYNA INTERN> 79.55716 104.72516 0.00000 28.55843 42.51889 DYNA EXTERN> -152.47350 -533.02292 0.00000 -111.15239 0.00000 DYNA PRESS> 0.00000 -143.19821 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 -289.62723 264.70959 -554.33682 320.59669 DYNA PROP> 19.37774 -285.89097 270.80301 3.73626 -224.47276 DYNA INTERN> 66.55619 100.78347 0.00000 38.16104 29.74743 DYNA EXTERN> -147.54453 -531.87495 0.00000 -110.16547 0.00000 DYNA PRESS> 0.00000 149.64851 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 -288.64217 249.29910 -537.94127 301.93265 DYNA PROP> 21.05032 -286.07060 256.24139 2.57157 600.13002 DYNA INTERN> 89.86416 101.97994 0.00000 29.90563 36.58720 DYNA EXTERN> -161.71483 -521.96145 0.00000 -112.60192 0.00000 DYNA PRESS> 0.00000 -400.08668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.64217 249.29910 -537.94127 301.93265 DYNA PROP> 21.05032 -286.77819 256.24139 1.86398 600.13002 DYNA INTERN> 89.86416 101.97994 0.00000 29.90563 36.58720 DYNA EXTERN> -161.71483 -521.96145 0.00000 -112.60192 0.00000 DYNA PRESS> 0.00000 -400.08668 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 -289.01475 249.47213 -538.48688 302.14221 DYNA PROP> 21.16419 -286.10088 256.26520 2.91387 -113.30838 DYNA INTERN> 81.04835 99.06224 0.00000 33.71518 41.44186 DYNA EXTERN> -146.02721 -535.14519 0.00000 -112.58211 0.00000 DYNA PRESS> 0.00000 75.53892 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 -288.36922 249.73724 -538.10647 302.46329 DYNA PROP> 21.32099 -286.15772 256.98062 2.21151 -70.99994 DYNA INTERN> 83.30140 106.71461 0.00000 32.51546 41.40827 DYNA EXTERN> -156.03741 -534.52013 0.00000 -111.48866 0.00000 DYNA PRESS> 0.00000 47.33329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.36922 249.73724 -538.10647 302.46329 DYNA PROP> 21.32099 -288.88952 256.98062 -0.52029 -70.99994 DYNA INTERN> 83.30140 106.71461 0.00000 32.51546 41.40827 DYNA EXTERN> -156.03741 -534.52013 0.00000 -111.48866 0.00000 DYNA PRESS> 0.00000 47.33329 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 -287.95724 238.71400 -526.67124 289.11275 DYNA PROP> 21.94207 -286.15585 246.34196 1.80139 133.52723 DYNA INTERN> 80.74340 111.95060 0.00000 26.62477 48.38340 DYNA EXTERN> -147.20737 -536.98301 0.00000 -110.18304 0.00000 DYNA PRESS> 0.00000 -89.01815 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 -287.94741 244.79108 -532.73849 296.47287 DYNA PROP> 21.94581 -286.07979 252.06983 1.86762 507.85349 DYNA INTERN> 91.28735 101.46678 0.00000 37.83571 39.70170 DYNA EXTERN> -163.54605 -527.18430 0.00000 -112.29968 0.00000 DYNA PRESS> 0.00000 -338.56899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -286.73252 247.03024 -533.76276 299.18477 AVER PROP> 21.30730 -284.32224 254.26160 2.41028 260.47191 AVER INTERN> 80.71235 107.45859 0.00000 34.59462 38.76932 AVER EXTERN> -154.98099 -528.96194 0.00000 -111.35471 0.00000 AVER PRESS> 0.00000 -173.64794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 14.00000 3.46170 9.22726 9.23139 11.17538 FLUC PROP> 0.68244 3.46174 8.95907 0.47594 300.29305 FLUC INTERN> 6.66215 7.05976 0.00000 4.37545 4.40643 FLUC EXTERN> 6.76667 6.00043 0.00000 0.90770 0.00000 FLUC PRESS> 0.00000 200.19537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.37012975E-03 -8.37012975E-03 E AT STEP 0 : -280.13299 -280.13299 CORR. COEFFICIENT : -0.69798640 -0.69798640 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.94741 244.79108 -532.73849 296.47287 DYNA PROP> 21.94581 -284.76082 252.06983 3.18658 507.85349 DYNA INTERN> 91.28735 101.46678 0.00000 37.83571 39.70170 DYNA EXTERN> -163.54605 -527.18430 0.00000 -112.29968 0.00000 DYNA PRESS> 0.00000 -338.56899 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 -288.48777 252.10027 -540.58805 305.32522 DYNA PROP> 20.72962 -285.96435 258.80168 2.52343 201.06055 DYNA INTERN> 74.79375 105.58690 0.00000 37.95954 38.57423 DYNA EXTERN> -151.53651 -534.91493 0.00000 -111.05103 0.00000 DYNA PRESS> 0.00000 -134.04037 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 -288.33180 247.81081 -536.14261 300.13013 DYNA PROP> 20.98607 -285.96624 254.74589 2.36557 591.90297 DYNA INTERN> 87.35697 96.37473 0.00000 33.65241 37.49404 DYNA EXTERN> -150.38247 -529.61032 0.00000 -111.02798 0.00000 DYNA PRESS> 0.00000 -394.60198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.33180 247.81081 -536.14261 300.13013 DYNA PROP> 20.98607 -284.06819 254.74589 4.26362 591.90297 DYNA INTERN> 87.35697 96.37473 0.00000 33.65241 37.49404 DYNA EXTERN> -150.38247 -529.61032 0.00000 -111.02798 0.00000 DYNA PRESS> 0.00000 -394.60198 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 -288.31303 251.57803 -539.89107 304.69272 DYNA PROP> 21.12580 -286.02882 258.49790 2.28422 -42.94453 DYNA INTERN> 74.36492 105.25855 0.00000 37.84257 44.17330 DYNA EXTERN> -150.98401 -540.71739 0.00000 -109.82902 0.00000 DYNA PRESS> 0.00000 28.62969 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 -287.45602 240.30892 -527.76494 291.04441 DYNA PROP> 22.23229 -286.06731 248.13865 1.38871 54.82894 DYNA INTERN> 80.58336 105.70120 0.00000 35.00409 48.36625 DYNA EXTERN> -150.45347 -534.42569 0.00000 -112.54069 0.00000 DYNA PRESS> 0.00000 -36.55262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.45602 240.30892 -527.76494 291.04441 DYNA PROP> 22.23229 -282.80705 248.13865 4.64897 54.82894 DYNA INTERN> 80.58336 105.70120 0.00000 35.00409 48.36625 DYNA EXTERN> -150.45347 -534.42569 0.00000 -112.54069 0.00000 DYNA PRESS> 0.00000 -36.55262 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 -288.63112 251.45296 -540.08409 304.54124 DYNA PROP> 20.17335 -285.98630 258.22445 2.64482 325.05343 DYNA INTERN> 69.90291 110.21446 0.00000 36.17871 36.58097 DYNA EXTERN> -152.13209 -529.29915 0.00000 -111.52989 0.00000 DYNA PRESS> 0.00000 -216.70229 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 -288.92324 257.47873 -546.40197 311.83921 DYNA PROP> 19.79216 -285.94936 263.77887 2.97388 -413.09827 DYNA INTERN> 70.19343 96.89278 0.00000 35.32026 29.24752 DYNA EXTERN> -140.99588 -527.06585 0.00000 -109.99422 0.00000 DYNA PRESS> 0.00000 275.39884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.92324 257.47873 -546.40197 311.83921 DYNA PROP> 19.79216 -286.65855 263.77887 2.26469 -413.09827 DYNA INTERN> 70.19343 96.89278 0.00000 35.32026 29.24752 DYNA EXTERN> -140.99588 -527.06585 0.00000 -109.99422 0.00000 DYNA PRESS> 0.00000 275.39884 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 -288.83874 247.62991 -536.46865 299.91104 DYNA PROP> 20.08945 -285.88879 253.91060 2.94995 315.76452 DYNA INTERN> 74.35697 108.43387 0.00000 35.53889 37.08276 DYNA EXTERN> -156.59175 -523.70703 0.00000 -111.58236 0.00000 DYNA PRESS> 0.00000 -210.50968 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 -287.96077 229.90898 -517.86976 278.44877 DYNA PROP> 21.65791 -286.03240 237.18453 1.92837 510.83347 DYNA INTERN> 84.31972 115.79897 0.00000 39.60548 33.45043 DYNA EXTERN> -154.35581 -524.58083 0.00000 -112.10771 0.00000 DYNA PRESS> 0.00000 -340.55565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.96077 229.90898 -517.86976 278.44877 DYNA PROP> 21.65791 -285.94854 237.18453 2.01224 510.83347 DYNA INTERN> 84.31972 115.79897 0.00000 39.60548 33.45043 DYNA EXTERN> -154.35581 -524.58083 0.00000 -112.10771 0.00000 DYNA PRESS> 0.00000 -340.55565 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 -288.18158 250.74992 -538.93151 303.68977 DYNA PROP> 20.69147 -285.95903 257.65057 2.22255 -153.91025 DYNA INTERN> 67.54475 109.76231 0.00000 36.12838 41.04209 DYNA EXTERN> -161.17113 -520.84690 0.00000 -111.39101 0.00000 DYNA PRESS> 0.00000 102.60683 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 -287.68983 241.78520 -529.47503 292.83236 DYNA PROP> 21.34252 -286.04240 249.42083 1.64743 462.07587 DYNA INTERN> 74.67428 120.15409 0.00000 37.65857 39.63407 DYNA EXTERN> -164.06234 -525.28339 0.00000 -112.25031 0.00000 DYNA PRESS> 0.00000 -308.05058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -288.29081 245.63461 -533.92542 297.49448 AVER PROP> 21.03321 -285.98437 252.55577 2.30644 239.46168 AVER INTERN> 79.19174 107.66206 0.00000 35.80525 37.90751 AVER EXTERN> -155.68589 -527.21852 0.00000 -111.58756 0.00000 AVER PRESS> 0.00000 -159.64112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 16.00000 0.40786 8.77804 9.04241 10.63132 FLUC PROP> 0.68330 0.05358 8.52443 0.44416 272.78659 FLUC INTERN> 6.40273 7.19232 0.00000 4.11252 4.27086 FLUC EXTERN> 7.04532 5.64820 0.00000 0.94824 0.00000 FLUC PRESS> 0.00000 181.85773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.61888751E-06 -4.61888751E-06 E AT STEP 0 : -285.98206 -285.98206 CORR. COEFFICIENT : -2.48830377E-02 -2.48830377E-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> 8000 16.00000 -287.68983 241.78520 -529.47503 292.83236 DYNA PROP> 21.34252 -285.61969 249.42083 2.07014 462.07587 DYNA INTERN> 74.67428 120.15409 0.00000 37.65857 39.63407 DYNA EXTERN> -164.06234 -525.28339 0.00000 -112.25031 0.00000 DYNA PRESS> 0.00000 -308.05058 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 -288.81071 247.45624 -536.26695 299.70070 DYNA PROP> 20.73974 -285.97923 254.09135 2.83149 35.97483 DYNA INTERN> 72.90955 105.30160 0.00000 37.64201 38.94731 DYNA EXTERN> -147.85775 -530.03015 0.00000 -113.17953 0.00000 DYNA PRESS> 0.00000 -23.98322 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 -287.72910 233.65622 -521.38533 282.98715 DYNA PROP> 21.91770 -286.04209 241.32419 1.68702 221.46697 DYNA INTERN> 79.37405 114.85636 0.00000 34.81674 42.07406 DYNA EXTERN> -153.63007 -523.60924 0.00000 -115.26723 0.00000 DYNA PRESS> 0.00000 -147.64465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.72910 233.65622 -521.38533 282.98715 DYNA PROP> 21.91770 -286.77700 241.32419 0.95211 221.46697 DYNA INTERN> 79.37405 114.85636 0.00000 34.81674 42.07406 DYNA EXTERN> -153.63007 -523.60924 0.00000 -115.26723 0.00000 DYNA PRESS> 0.00000 -147.64465 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 -288.71312 253.74480 -542.45792 307.31694 DYNA PROP> 20.59882 -285.88679 260.36908 2.82633 275.31684 DYNA INTERN> 77.57912 101.75378 0.00000 31.74221 37.62792 DYNA EXTERN> -150.95076 -526.78553 0.00000 -113.42466 0.00000 DYNA PRESS> 0.00000 -183.54456 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 -288.16980 241.27048 -529.44029 292.20898 DYNA PROP> 21.42473 -285.96963 248.21144 2.20017 662.72740 DYNA INTERN> 83.12239 99.55992 0.00000 36.51022 39.45246 DYNA EXTERN> -152.35979 -523.73943 0.00000 -111.98606 0.00000 DYNA PRESS> 0.00000 -441.81827 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> 8400 16.80000 -288.16980 241.27048 -529.44029 292.20898 DYNA PROP> 21.42473 -284.88225 248.21144 3.28755 662.72740 DYNA INTERN> 83.12239 99.55992 0.00000 36.51022 39.45246 DYNA EXTERN> -152.35979 -523.73943 0.00000 -111.98606 0.00000 DYNA PRESS> 0.00000 -441.81827 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 -288.59712 248.60445 -537.20157 301.09133 DYNA PROP> 20.37061 -285.80206 255.10312 2.79506 156.18323 DYNA INTERN> 77.29179 104.92575 0.00000 27.74748 41.57021 DYNA EXTERN> -145.83200 -529.83855 0.00000 -113.06625 0.00000 DYNA PRESS> 0.00000 -104.12216 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 -288.77939 252.42163 -541.20102 305.71442 DYNA PROP> 20.35408 -285.98390 258.95532 2.79549 421.99738 DYNA INTERN> 76.80290 109.03932 0.00000 27.77287 40.86360 DYNA EXTERN> -149.96874 -529.83123 0.00000 -115.87974 0.00000 DYNA PRESS> 0.00000 -281.33159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.77939 252.42163 -541.20102 305.71442 DYNA PROP> 20.35408 -286.76705 258.95532 2.01235 421.99738 DYNA INTERN> 76.80290 109.03932 0.00000 27.77287 40.86360 DYNA EXTERN> -149.96874 -529.83123 0.00000 -115.87974 0.00000 DYNA PRESS> 0.00000 -281.33159 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 -288.96983 236.98203 -525.95186 287.01512 DYNA PROP> 20.12567 -285.94186 243.25669 3.02797 142.04097 DYNA INTERN> 74.48462 118.68019 0.00000 37.49882 41.57341 DYNA EXTERN> -157.97661 -523.71810 0.00000 -116.49419 0.00000 DYNA PRESS> 0.00000 -94.69398 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 -288.73010 246.17548 -534.90558 298.14954 DYNA PROP> 20.22861 -286.01738 252.73017 2.71272 400.58670 DYNA INTERN> 90.15776 109.61742 0.00000 27.59012 31.48736 DYNA EXTERN> -163.56257 -512.39422 0.00000 -117.80144 0.00000 DYNA PRESS> 0.00000 -267.05780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.73010 246.17548 -534.90558 298.14954 DYNA PROP> 20.22861 -288.33756 252.73017 0.39254 400.58670 DYNA INTERN> 90.15776 109.61742 0.00000 27.59012 31.48736 DYNA EXTERN> -163.56257 -512.39422 0.00000 -117.80144 0.00000 DYNA PRESS> 0.00000 -267.05780 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 -288.34623 246.81953 -535.16576 298.92957 DYNA PROP> 21.25790 -286.01584 253.77135 2.33039 354.61183 DYNA INTERN> 80.73420 112.14449 0.00000 34.29459 37.83819 DYNA EXTERN> -157.54500 -524.11093 0.00000 -118.52129 0.00000 DYNA PRESS> 0.00000 -236.40789 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 -287.96640 240.09556 -528.06196 290.78600 DYNA PROP> 21.53791 -286.06421 247.30613 1.90220 42.95558 DYNA INTERN> 83.51523 108.60843 0.00000 32.02847 39.50110 DYNA EXTERN> -152.39284 -521.66251 0.00000 -117.65985 0.00000 DYNA PRESS> 0.00000 -28.63705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -288.30781 245.94362 -534.25142 297.86873 AVER PROP> 21.03659 -285.99333 252.88661 2.31448 254.82303 AVER INTERN> 78.97997 110.43038 0.00000 31.70107 38.31693 AVER EXTERN> -154.61413 -523.96181 0.00000 -115.10384 0.00000 AVER PRESS> 0.00000 -169.88202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 18.00000 0.42164 9.56333 9.81463 11.58240 FLUC PROP> 0.68635 0.06297 9.32197 0.45913 262.46365 FLUC INTERN> 6.39842 7.29354 0.00000 3.48383 4.95998 FLUC EXTERN> 6.63197 5.91855 0.00000 2.00127 0.00000 FLUC PRESS> 0.00000 174.97576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.67757307E-05 -2.67757307E-05 E AT STEP 0 : -285.97993 -285.97993 CORR. COEFFICIENT : -0.12274629 -0.12274629 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.96640 240.09556 -528.06196 290.78600 DYNA PROP> 21.53791 -286.29217 247.30613 1.67423 42.95558 DYNA INTERN> 83.51523 108.60843 0.00000 32.02847 39.50110 DYNA EXTERN> -152.39284 -521.66251 0.00000 -117.65985 0.00000 DYNA PRESS> 0.00000 -28.63705 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 -287.93447 240.80148 -528.73594 291.64095 DYNA PROP> 22.09496 -286.01756 248.06689 1.91690 851.24612 DYNA INTERN> 95.57273 110.18914 0.00000 33.36365 30.94404 DYNA EXTERN> -160.13084 -518.68987 0.00000 -119.98478 0.00000 DYNA PRESS> 0.00000 -567.49742 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 -288.80143 256.06215 -544.86359 310.12356 DYNA PROP> 19.80434 -285.97121 262.29579 2.83022 178.34726 DYNA INTERN> 70.65513 105.59860 0.00000 35.93084 31.11842 DYNA EXTERN> -152.80482 -518.10802 0.00000 -117.25373 0.00000 DYNA PRESS> 0.00000 -118.89817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.80143 256.06215 -544.86359 310.12356 DYNA PROP> 19.80434 -289.23795 262.29579 -0.43652 178.34726 DYNA INTERN> 70.65513 105.59860 0.00000 35.93084 31.11842 DYNA EXTERN> -152.80482 -518.10802 0.00000 -117.25373 0.00000 DYNA PRESS> 0.00000 -118.89817 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 -287.82608 251.45975 -539.28583 304.54946 DYNA PROP> 21.40741 -285.98431 258.69990 1.84177 341.26175 DYNA INTERN> 80.05246 104.29060 0.00000 32.99505 36.67510 DYNA EXTERN> -157.61776 -516.72165 0.00000 -118.95963 0.00000 DYNA PRESS> 0.00000 -227.50783 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 -287.93492 239.76652 -527.70144 290.38749 DYNA PROP> 21.22721 -285.96364 246.90627 1.97128 46.80191 DYNA INTERN> 77.15344 117.08499 0.00000 31.37462 39.90343 DYNA EXTERN> -150.32666 -520.58494 0.00000 -122.30632 0.00000 DYNA PRESS> 0.00000 -31.20127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -287.93492 239.76652 -527.70144 290.38749 DYNA PROP> 21.22721 -283.76556 246.90627 4.16936 46.80191 DYNA INTERN> 77.15344 117.08499 0.00000 31.37462 39.90343 DYNA EXTERN> -150.32666 -520.58494 0.00000 -122.30632 0.00000 DYNA PRESS> 0.00000 -31.20127 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 -288.20742 246.97078 -535.17820 299.11275 DYNA PROP> 21.28453 -285.96982 253.91801 2.23760 392.17968 DYNA INTERN> 84.55969 101.00881 0.00000 43.50837 38.47393 DYNA EXTERN> -150.87950 -525.96439 0.00000 -125.88511 0.00000 DYNA PRESS> 0.00000 -261.45312 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 -288.69144 253.81767 -542.50911 307.40520 DYNA PROP> 20.05508 -285.96000 260.49890 2.73144 307.65024 DYNA INTERN> 75.68827 110.45571 0.00000 36.53842 39.73858 DYNA EXTERN> -151.33299 -524.72689 0.00000 -128.87021 0.00000 DYNA PRESS> 0.00000 -205.10016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -288.69144 253.81767 -542.50911 307.40520 DYNA PROP> 20.05508 -286.68069 260.49890 2.01075 307.65024 DYNA INTERN> 75.68827 110.45571 0.00000 36.53842 39.73858 DYNA EXTERN> -151.33299 -524.72689 0.00000 -128.87021 0.00000 DYNA PRESS> 0.00000 -205.10016 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 -288.71572 258.97138 -547.68710 313.64700 DYNA PROP> 20.25221 -286.06291 265.74739 2.65281 231.03142 DYNA INTERN> 70.58495 115.83162 0.00000 30.51358 34.77175 DYNA EXTERN> -153.83256 -510.70262 0.00000 -134.85382 0.00000 DYNA PRESS> 0.00000 -154.02095 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 -288.60169 251.09317 -539.69486 304.10548 DYNA PROP> 21.25711 -286.09949 258.12924 2.50220 166.92021 DYNA INTERN> 71.86117 106.77867 0.00000 31.46308 48.67331 DYNA EXTERN> -143.59762 -516.52919 0.00000 -138.34428 0.00000 DYNA PRESS> 0.00000 -111.28014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98915 OLD TEMPERATURE - 304.1055 NEW TEMPERATURE - 297.5399 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 4.9909733 VELOCITY : -1.39023306E-13 1.08131960E-14 3.90057591E-02 ANGULAR MOMENTUM : -311.29475 2552.6201 -1.91632465E-10 KINETIC ENERGY : 2.6755944 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -302.41415 237.28071 -539.69486 287.37685 DYNA PROP> 21.25711 -300.07106 244.31531 2.34310 166.21312 DYNA INTERN> 71.86117 106.77867 0.00000 31.46308 48.67331 DYNA EXTERN> -143.59762 -516.52919 0.00000 -138.34428 0.00000 DYNA PRESS> 0.00000 -110.80875 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 -302.23619 228.60971 -530.84591 276.87519 DYNA PROP> 21.08382 -299.94301 235.75694 2.29318 203.50593 DYNA INTERN> 87.74896 118.62357 0.00000 37.52205 28.61612 DYNA EXTERN> -148.16047 -515.34910 0.00000 -139.84703 0.00000 DYNA PRESS> 0.00000 -135.67062 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 -301.98268 236.05039 -538.03306 285.88678 DYNA PROP> 20.92907 -299.87102 243.17132 2.11166 317.92474 DYNA INTERN> 76.61700 113.30994 0.00000 39.90926 38.53432 DYNA EXTERN> -145.49467 -519.61884 0.00000 -141.29006 0.00000 DYNA PRESS> 0.00000 -211.94982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -291.09689 246.21791 -537.31479 298.20093 AVER PROP> 20.83476 -288.78494 253.15501 2.31194 253.03730 AVER INTERN> 78.87155 111.33868 0.00000 33.88775 37.59963 AVER EXTERN> -152.31808 -519.11572 0.00000 -127.57860 0.00000 AVER PRESS> 0.00000 -168.69153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 20.00000 5.59335 9.13090 8.97434 11.05867 FLUC PROP> 0.58594 5.56555 8.92052 0.38455 241.53656 FLUC INTERN> 5.85124 7.28307 0.00000 3.63820 4.06168 FLUC EXTERN> 6.58679 6.55628 0.00000 8.50925 0.00000 FLUC PRESS> 0.00000 161.02437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33986656E-02 -1.33986656E-02 E AT STEP 0 : -282.07891 -282.07891 CORR. COEFFICIENT : -0.69496432 -0.69496432 VELOCITIES HAVE BEEN SCALED - 1.03416 OLD TEMPERATURE - 285.8868 NEW TEMPERATURE - 305.7505 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0186593 VELOCITY : 5.22768279E-15 6.25237326E-15 7.05683610E-03 ANGULAR MOMENTUM : -39.404996 591.87616 -1.35889268E-10 KINETIC ENERGY : 8.75755494E-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> 10000 20.00000 -285.94776 252.08530 -538.03306 305.30709 DYNA PROP> 20.92907 -283.57541 259.21129 2.37235 320.08877 DYNA INTERN> 76.61700 113.30994 0.00000 39.90926 38.53432 DYNA EXTERN> -145.49467 -519.61884 0.00000 -141.29006 0.00000 DYNA PRESS> 0.00000 -213.39251 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 -286.02403 256.09907 -542.12310 310.16827 DYNA PROP> 20.48889 -283.35094 262.98954 2.67309 73.14199 DYNA INTERN> 76.66662 117.58614 0.00000 35.08168 37.01577 DYNA EXTERN> -147.94862 -516.84347 0.00000 -143.68122 0.00000 DYNA PRESS> 0.00000 -48.76133 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 -286.48446 256.53021 -543.01467 310.69043 DYNA PROP> 20.20895 -283.52913 263.16996 2.95533 -52.45122 DYNA INTERN> 69.95087 121.41878 0.00000 38.05588 44.26812 DYNA EXTERN> -144.73955 -518.59109 0.00000 -153.37768 0.00000 DYNA PRESS> 0.00000 34.96748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97147 OLD TEMPERATURE - 310.6904 NEW TEMPERATURE - 293.2148 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0561908 VELOCITY : 1.63724464E-14 3.39017180E-15 9.08428905E-03 ANGULAR MOMENTUM : -126.75850 731.21628 1.63350829E-10 KINETIC ENERGY : 0.14512582 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -301.59459 241.42008 -543.01467 292.39016 DYNA PROP> 20.20895 -299.38119 248.05544 2.21340 -54.55587 DYNA INTERN> 69.95087 121.41878 0.00000 38.05588 44.26812 DYNA EXTERN> -144.73955 -518.59109 0.00000 -153.37768 0.00000 DYNA PRESS> 0.00000 36.37058 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 -301.02174 248.69958 -549.72131 301.20655 DYNA PROP> 22.07866 -299.04379 256.22008 1.97795 644.16749 DYNA INTERN> 90.50257 101.76495 0.00000 37.42910 37.77060 DYNA EXTERN> -143.79197 -518.83437 0.00000 -154.56220 0.00000 DYNA PRESS> 0.00000 -429.44499 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 -301.45064 262.15410 -563.60474 317.50167 DYNA PROP> 20.44818 -298.92706 269.05996 2.52358 -90.23725 DYNA INTERN> 74.74252 108.52851 0.00000 32.57183 40.23388 DYNA EXTERN> -141.95376 -525.31831 0.00000 -152.40941 0.00000 DYNA PRESS> 0.00000 60.15817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97854 OLD TEMPERATURE - 317.5017 NEW TEMPERATURE - 304.0229 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0642625 VELOCITY : 1.02803645E-14 1.41856909E-16 1.56665485E-03 ANGULAR MOMENTUM : -12.000414 131.41672 -2.27890056E-10 KINETIC ENERGY : 4.31627852E-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> 10400 20.80000 -312.59842 251.00632 -563.60474 304.00031 DYNA PROP> 20.44818 -310.29761 257.90963 2.30081 -91.62485 DYNA INTERN> 74.74252 108.52851 0.00000 32.57183 40.23388 DYNA EXTERN> -141.95376 -525.31831 0.00000 -152.40941 0.00000 DYNA PRESS> 0.00000 61.08323 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 -311.59007 241.00014 -552.59021 291.88156 DYNA PROP> 22.03616 -310.36639 248.80256 1.22368 42.68283 DYNA INTERN> 75.07527 124.33586 0.00000 34.85726 38.78327 DYNA EXTERN> -151.05198 -520.46125 0.00000 -154.12863 0.00000 DYNA PRESS> 0.00000 -28.45522 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 -312.23905 244.56808 -556.80712 296.20278 DYNA PROP> 20.46730 -310.30719 251.52749 1.93186 891.83019 DYNA INTERN> 83.36203 123.03620 0.00000 32.86113 36.18739 DYNA EXTERN> -158.50432 -514.99044 0.00000 -158.75912 0.00000 DYNA PRESS> 0.00000 -594.55346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99003 OLD TEMPERATURE - 296.2028 NEW TEMPERATURE - 290.3274 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0714069 VELOCITY : 2.59504078E-14 2.58221242E-15 1.64966071E-03 ANGULAR MOMENTUM : -18.028003 68.108870 1.67858748E-10 KINETIC ENERGY : 4.78577275E-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> 10600 21.20000 -317.10120 239.70592 -556.80712 290.31410 DYNA PROP> 20.46730 -314.77659 246.66367 2.32461 891.17141 DYNA INTERN> 83.36203 123.03620 0.00000 32.86113 36.18739 DYNA EXTERN> -158.50432 -514.99044 0.00000 -158.75912 0.00000 DYNA PRESS> 0.00000 -594.11427 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 -317.79193 248.89623 -566.68816 301.44472 DYNA PROP> 19.29632 -315.16256 255.10099 2.62936 260.53480 DYNA INTERN> 70.62856 102.51452 0.00000 37.25943 33.25029 DYNA EXTERN> -148.06198 -504.43852 0.00000 -157.84046 0.00000 DYNA PRESS> 0.00000 -173.68987 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 -318.07843 244.02940 -562.10783 295.55037 DYNA PROP> 18.62948 -315.10859 249.84737 2.96985 342.12658 DYNA INTERN> 67.65219 107.44587 0.00000 46.37868 37.44843 DYNA EXTERN> -158.36668 -505.87121 0.00000 -156.79512 0.00000 DYNA PRESS> 0.00000 -228.08439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -318.07843 244.02940 -562.10783 295.55037 DYNA PROP> 18.62948 -316.20462 249.84737 1.87382 342.12658 DYNA INTERN> 67.65219 107.44587 0.00000 46.37868 37.44843 DYNA EXTERN> -158.36668 -505.87121 0.00000 -156.79512 0.00000 DYNA PRESS> 0.00000 -228.08439 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 -317.71291 239.84536 -557.55827 290.48297 DYNA PROP> 19.50382 -315.20638 245.91250 2.50654 433.49139 DYNA INTERN> 72.66919 102.34218 0.00000 39.08695 35.14578 DYNA EXTERN> -149.23461 -501.48538 0.00000 -156.08238 0.00000 DYNA PRESS> 0.00000 -288.99426 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 -317.22662 230.51095 -547.73756 279.17782 DYNA PROP> 20.14239 -315.32139 237.18274 1.90523 262.33472 DYNA INTERN> 64.22113 131.08855 0.00000 38.08583 39.87158 DYNA EXTERN> -153.26280 -510.28256 0.00000 -157.45929 0.00000 DYNA PRESS> 0.00000 -174.88981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -306.90712 247.08936 -553.99648 299.25637 AVER PROP> 20.50120 -304.63810 253.89379 2.26902 245.48098 AVER INTERN> 77.44439 111.86388 0.00000 38.23579 36.20009 AVER EXTERN> -150.45634 -513.80651 0.00000 -153.47778 0.00000 AVER PRESS> 0.00000 -163.65399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 22.00000 12.04898 10.90101 11.17906 13.20249 FLUC PROP> 0.73911 12.12591 10.93734 0.38613 270.53951 FLUC INTERN> 6.61125 7.39644 0.00000 4.54314 4.31719 FLUC EXTERN> 7.55103 8.33534 0.00000 4.60829 0.00000 FLUC PRESS> 0.00000 180.35968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.82726348E-02 -3.82726348E-02 E AT STEP 0 : -285.48264 -285.48264 CORR. COEFFICIENT : -0.91113557 -0.91113557 VELOCITIES HAVE BEEN SCALED - 1.04606 OLD TEMPERATURE - 279.1778 NEW TEMPERATURE - 305.4858 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0892035 VELOCITY : -2.93425998E-14 -2.81529462E-15 2.78390438E-03 ANGULAR MOMENTUM : -73.437276 -15.049790 -1.23646364E-10 KINETIC ENERGY : 1.36292336E-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> 11000 22.00000 -295.56061 252.17695 -547.73756 305.41809 DYNA PROP> 20.14239 -293.33425 258.85492 2.22636 265.07676 DYNA INTERN> 64.22113 131.08855 0.00000 38.08583 39.87158 DYNA EXTERN> -153.26280 -510.28256 0.00000 -157.45929 0.00000 DYNA PRESS> 0.00000 -176.71784 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 -295.88793 261.02511 -556.91304 316.13433 DYNA PROP> 19.52962 -293.19287 267.43193 2.69506 141.70041 DYNA INTERN> 69.98530 110.21365 0.00000 39.25552 36.33314 DYNA EXTERN> -159.83791 -496.46460 0.00000 -156.39814 0.00000 DYNA PRESS> 0.00000 -94.46694 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 -295.73369 256.79130 -552.52499 311.00664 DYNA PROP> 20.76879 -293.28691 263.69348 2.44678 199.85933 DYNA INTERN> 81.72046 111.47651 0.00000 34.40552 31.78624 DYNA EXTERN> -141.89795 -516.61906 0.00000 -153.39670 0.00000 DYNA PRESS> 0.00000 -133.23955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -295.73369 256.79130 -552.52499 311.00664 DYNA PROP> 20.76879 -293.24603 263.69348 2.48766 199.85933 DYNA INTERN> 81.72046 111.47651 0.00000 34.40552 31.78624 DYNA EXTERN> -141.89795 -516.61906 0.00000 -153.39670 0.00000 DYNA PRESS> 0.00000 -133.23955 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 -295.15624 246.00026 -541.15649 297.93733 DYNA PROP> 20.82470 -293.28584 253.36698 1.87040 559.13977 DYNA INTERN> 81.85416 115.69830 0.00000 42.26821 37.24740 DYNA EXTERN> -159.60852 -505.83877 0.00000 -152.77728 0.00000 DYNA PRESS> 0.00000 -372.75985 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 -295.90042 248.26529 -544.16571 300.68056 DYNA PROP> 20.20129 -293.22212 255.05107 2.67831 365.62998 DYNA INTERN> 81.40847 117.68156 0.00000 40.63223 35.85163 DYNA EXTERN> -148.47622 -518.40612 0.00000 -152.85726 0.00000 DYNA PRESS> 0.00000 -243.75332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97945 OLD TEMPERATURE - 300.6806 NEW TEMPERATURE - 288.4522 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.1369029 VELOCITY : -8.44973490E-15 7.30004367E-15 5.55051658E-03 ANGULAR MOMENTUM : -86.989890 23.580753 -1.02252743E-10 KINETIC ENERGY : 5.41788295E-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> 11400 22.80000 -306.11399 238.05172 -544.16571 288.31065 DYNA PROP> 20.20129 -303.84871 244.83441 2.26528 364.22621 DYNA INTERN> 81.40847 117.68156 0.00000 40.63223 35.85163 DYNA EXTERN> -148.47622 -518.40612 0.00000 -152.85726 0.00000 DYNA PRESS> 0.00000 -242.81747 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 -305.92378 244.68978 -550.61356 296.35017 DYNA PROP> 20.81151 -303.60504 251.64366 2.31874 133.81800 DYNA INTERN> 77.71433 121.04809 0.00000 31.16683 37.60047 DYNA EXTERN> -169.67938 -493.95432 0.00000 -154.50958 0.00000 DYNA PRESS> 0.00000 -89.21200 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 -306.23075 259.53814 -565.76889 314.33341 DYNA PROP> 19.40783 -303.50541 266.09592 2.72534 -327.70365 DYNA INTERN> 65.78710 115.44829 0.00000 33.25041 36.69769 DYNA EXTERN> -153.16106 -513.75144 0.00000 -150.03988 0.00000 DYNA PRESS> 0.00000 218.46910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97688 OLD TEMPERATURE - 314.3334 NEW TEMPERATURE - 299.9653 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.1469840 VELOCITY : 7.10585059E-15 2.13928048E-15 2.47779444E-03 ANGULAR MOMENTUM : -21.741848 -86.198858 3.14835551E-10 KINETIC ENERGY : 1.07967578E-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> 11600 23.20000 -318.11365 247.65523 -565.76889 299.94171 DYNA PROP> 19.40783 -315.92925 254.20925 2.18441 -329.34661 DYNA INTERN> 65.78710 115.44829 0.00000 33.25041 36.69769 DYNA EXTERN> -153.16106 -513.75144 0.00000 -150.03988 0.00000 DYNA PRESS> 0.00000 219.56441 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 -317.75471 255.89724 -573.65195 309.92383 DYNA PROP> 20.06039 -315.61359 262.75515 2.14112 -127.28071 DYNA INTERN> 73.00534 100.84275 0.00000 39.97404 31.42253 DYNA EXTERN> -151.25732 -518.99301 0.00000 -148.64628 0.00000 DYNA PRESS> 0.00000 84.85381 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 -317.87077 249.76403 -567.63481 302.49574 DYNA PROP> 20.15671 -315.62961 256.61869 2.24116 150.93304 DYNA INTERN> 72.13219 106.25709 0.00000 34.55053 33.64577 DYNA EXTERN> -143.11427 -526.20948 0.00000 -144.89664 0.00000 DYNA PRESS> 0.00000 -100.62202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -317.87077 249.76403 -567.63481 302.49574 DYNA PROP> 20.15671 -316.79761 256.61869 1.07316 150.93304 DYNA INTERN> 72.13219 106.25709 0.00000 34.55053 33.64577 DYNA EXTERN> -143.11427 -526.20948 0.00000 -144.89664 0.00000 DYNA PRESS> 0.00000 -100.62202 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 -317.70165 236.81320 -554.51485 286.81065 DYNA PROP> 20.81051 -315.63633 243.95648 2.06532 204.87841 DYNA INTERN> 74.98755 121.93128 0.00000 29.50515 37.40833 DYNA EXTERN> -168.29389 -505.08963 0.00000 -144.96365 0.00000 DYNA PRESS> 0.00000 -136.58561 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 -317.82642 225.15452 -542.98094 272.69051 DYNA PROP> 20.94667 -315.61897 232.24146 2.20745 366.96187 DYNA INTERN> 87.26323 116.91249 0.00000 37.85592 37.70098 DYNA EXTERN> -146.59992 -528.66240 0.00000 -147.45124 0.00000 DYNA PRESS> 0.00000 -244.64125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -306.54580 249.58754 -556.13335 302.28199 AVER PROP> 20.45299 -304.25559 256.45889 2.29021 246.86756 AVER INTERN> 77.20085 111.93610 0.00000 38.00224 35.51225 AVER EXTERN> -153.94130 -513.76004 0.00000 -151.08345 0.00000 AVER PRESS> 0.00000 -164.57837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 24.00000 10.00555 8.62947 11.97686 10.45138 FLUC PROP> 0.58968 10.01219 8.44088 0.37716 282.66195 FLUC INTERN> 6.11783 7.21316 0.00000 5.23872 4.39245 FLUC EXTERN> 7.28143 8.27591 0.00000 3.77385 0.00000 FLUC PRESS> 0.00000 188.44130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.22167278E-02 -3.22167278E-02 E AT STEP 0 : -288.13112 -288.13112 CORR. COEFFICIENT : -0.92888415 -0.92888415 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -317.82642 225.15452 -542.98094 272.69051 DYNA PROP> 20.94667 -316.22978 232.24146 1.59665 366.96187 DYNA INTERN> 87.26323 116.91249 0.00000 37.85592 37.70098 DYNA EXTERN> -146.59992 -528.66240 0.00000 -147.45124 0.00000 DYNA PRESS> 0.00000 -244.64125 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 -318.43979 248.72428 -567.16407 301.23647 DYNA PROP> 20.08783 -315.58751 255.32058 2.85228 678.44495 DYNA INTERN> 76.37681 110.99799 0.00000 38.87616 30.72272 DYNA EXTERN> -160.23331 -514.13049 0.00000 -149.77394 0.00000 DYNA PRESS> 0.00000 -452.29663 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 -317.93107 248.26451 -566.19557 300.67962 DYNA PROP> 21.71817 -315.53726 255.34563 2.39381 502.13469 DYNA INTERN> 92.46656 93.81362 0.00000 39.17458 24.11983 DYNA EXTERN> -139.95340 -525.76539 0.00000 -150.05137 0.00000 DYNA PRESS> 0.00000 -334.75646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -317.93107 248.26451 -566.19557 300.67962 DYNA PROP> 21.71817 -315.73885 255.34563 2.19222 502.13469 DYNA INTERN> 92.46656 93.81362 0.00000 39.17458 24.11983 DYNA EXTERN> -139.95340 -525.76539 0.00000 -150.05137 0.00000 DYNA PRESS> 0.00000 -334.75646 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 -318.10566 238.26714 -556.37280 288.57155 DYNA PROP> 20.41682 -315.51940 245.04733 2.58626 36.82766 DYNA INTERN> 78.84360 112.71894 0.00000 38.34203 34.65261 DYNA EXTERN> -155.40925 -515.47492 0.00000 -150.04581 0.00000 DYNA PRESS> 0.00000 -24.55177 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 -318.59288 262.54982 -581.14270 317.98094 DYNA PROP> 19.77639 -315.52915 268.83469 3.06373 221.65540 DYNA INTERN> 70.06034 104.54332 0.00000 33.39515 34.50422 DYNA EXTERN> -154.52773 -519.95584 0.00000 -149.16217 0.00000 DYNA PRESS> 0.00000 -147.77027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -318.59288 262.54982 -581.14270 317.98094 DYNA PROP> 19.77639 -318.17688 268.83469 0.41600 221.65540 DYNA INTERN> 70.06034 104.54332 0.00000 33.39515 34.50422 DYNA EXTERN> -154.52773 -519.95584 0.00000 -149.16217 0.00000 DYNA PRESS> 0.00000 -147.77027 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 -318.35034 247.68514 -566.03548 299.97794 DYNA PROP> 20.23680 -315.77841 254.36953 2.57193 586.10390 DYNA INTERN> 78.69880 107.05175 0.00000 30.01878 32.69785 DYNA EXTERN> -156.36418 -502.45806 0.00000 -155.68042 0.00000 DYNA PRESS> 0.00000 -390.73594 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 -318.46796 256.77198 -575.23994 310.98324 DYNA PROP> 20.28650 -315.76127 263.41146 2.70669 474.55016 DYNA INTERN> 71.82084 106.76420 0.00000 35.78276 34.33461 DYNA EXTERN> -157.78395 -507.67717 0.00000 -158.48123 0.00000 DYNA PRESS> 0.00000 -316.36678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -318.46796 256.77198 -575.23994 310.98324 DYNA PROP> 20.28650 -314.75931 263.41146 3.70864 474.55016 DYNA INTERN> 71.82084 106.76420 0.00000 35.78276 34.33461 DYNA EXTERN> -157.78395 -507.67717 0.00000 -158.48123 0.00000 DYNA PRESS> 0.00000 -316.36678 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 -317.65502 244.08125 -561.73627 295.61318 DYNA PROP> 21.22002 -315.77671 251.43153 1.87830 401.34791 DYNA INTERN> 85.98591 121.09621 0.00000 28.27726 31.76976 DYNA EXTERN> -166.17751 -502.24539 0.00000 -160.44251 0.00000 DYNA PRESS> 0.00000 -267.56527 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 -317.78062 247.74422 -565.52484 300.04948 DYNA PROP> 21.22349 -315.54830 254.91358 2.23232 91.82403 DYNA INTERN> 74.68132 109.69627 0.00000 33.65729 38.67498 DYNA EXTERN> -157.71541 -505.53833 0.00000 -158.98096 0.00000 DYNA PRESS> 0.00000 -61.21602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -317.78062 247.74422 -565.52484 300.04948 DYNA PROP> 21.22349 -314.62287 254.91358 3.15775 91.82403 DYNA INTERN> 74.68132 109.69627 0.00000 33.65729 38.67498 DYNA EXTERN> -157.71541 -505.53833 0.00000 -158.98096 0.00000 DYNA PRESS> 0.00000 -61.21602 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 -318.21583 254.58243 -572.79826 308.33142 DYNA PROP> 20.61659 -315.51384 261.40525 2.70199 -67.94643 DYNA INTERN> 80.16693 103.82326 0.00000 38.05238 28.55013 DYNA EXTERN> -159.62077 -506.05196 0.00000 -157.71823 0.00000 DYNA PRESS> 0.00000 45.29762 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 -318.16802 243.92902 -562.09704 295.42880 DYNA PROP> 20.87955 -315.61034 250.92063 2.55768 46.32824 DYNA INTERN> 77.51480 112.51846 0.00000 31.79247 38.45308 DYNA EXTERN> -164.53213 -498.82493 0.00000 -159.01879 0.00000 DYNA PRESS> 0.00000 -30.88549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -317.95795 244.54459 -562.50254 296.17434 AVER PROP> 20.84340 -315.62050 251.55790 2.33745 249.15295 AVER INTERN> 79.46053 110.18218 0.00000 36.49274 33.07977 AVER EXTERN> -155.41183 -511.89103 0.00000 -154.41491 0.00000 AVER PRESS> 0.00000 -166.10197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 26.00000 0.40037 8.15312 8.42412 9.87446 FLUC PROP> 0.62998 0.12493 7.93547 0.42094 258.62484 FLUC INTERN> 5.63399 6.91803 0.00000 4.26523 3.62149 FLUC EXTERN> 7.17938 6.63308 0.00000 4.64525 0.00000 FLUC PRESS> 0.00000 172.41656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.94548911E-05 -4.94548911E-05 E AT STEP 0 : -315.59575 -315.59575 CORR. COEFFICIENT : -0.11427252 -0.11427252 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -318.16802 243.92902 -562.09704 295.42880 DYNA PROP> 20.87955 -318.00646 250.92063 0.16156 46.32824 DYNA INTERN> 77.51480 112.51846 0.00000 31.79247 38.45308 DYNA EXTERN> -164.53213 -498.82493 0.00000 -159.01879 0.00000 DYNA PRESS> 0.00000 -30.88549 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 -317.23407 244.08947 -561.32355 295.62313 DYNA PROP> 21.58940 -315.61404 251.84912 1.62003 66.04733 DYNA INTERN> 84.34481 121.65810 0.00000 26.43744 35.05653 DYNA EXTERN> -153.59763 -516.22926 0.00000 -158.99354 0.00000 DYNA PRESS> 0.00000 -44.03156 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 -317.89574 244.59054 -562.48628 296.22998 DYNA PROP> 20.55851 -315.57406 251.47640 2.32168 399.86289 DYNA INTERN> 82.10235 105.40507 0.00000 40.10246 32.82195 DYNA EXTERN> -156.13282 -502.18379 0.00000 -164.60149 0.00000 DYNA PRESS> 0.00000 -266.57526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99251 OLD TEMPERATURE - 296.2300 NEW TEMPERATURE - 291.8062 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 6.2910280 VELOCITY : -9.03560330E-14 1.90233461E-14 1.97630398E-02 ANGULAR MOMENTUM : -304.33370 782.20245 -8.49243809E-10 KINETIC ENERGY : 0.68686328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.47366 239.01261 -562.48628 289.47441 DYNA PROP> 20.55851 -321.17739 245.89748 2.29628 399.39129 DYNA INTERN> 82.10235 105.40507 0.00000 40.10246 32.82195 DYNA EXTERN> -156.13282 -502.18379 0.00000 -164.60149 0.00000 DYNA PRESS> 0.00000 -266.26086 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 -323.55184 250.69245 -574.24429 303.62017 DYNA PROP> 20.46060 -321.31587 257.34643 2.23596 426.35323 DYNA INTERN> 71.02421 99.92479 0.00000 44.57865 41.20297 DYNA EXTERN> -159.81902 -503.38416 0.00000 -167.77173 0.00000 DYNA PRESS> 0.00000 -284.23549 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 -323.54229 241.75187 -565.29416 292.79199 DYNA PROP> 20.16622 -321.27398 248.48892 2.26831 62.10837 DYNA INTERN> 68.07622 121.51759 0.00000 36.71210 37.71234 DYNA EXTERN> -156.52013 -505.76598 0.00000 -167.02630 0.00000 DYNA PRESS> 0.00000 -41.40558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.54229 241.75187 -565.29416 292.79199 DYNA PROP> 20.16622 -322.97170 248.48892 0.57059 62.10837 DYNA INTERN> 68.07622 121.51759 0.00000 36.71210 37.71234 DYNA EXTERN> -156.52013 -505.76598 0.00000 -167.02630 0.00000 DYNA PRESS> 0.00000 -41.40558 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 -323.93319 254.03435 -577.96754 307.66763 DYNA PROP> 19.84947 -321.32612 260.25250 2.60707 460.55587 DYNA INTERN> 78.82584 94.69515 0.00000 28.85467 36.67275 DYNA EXTERN> -155.14898 -495.81059 0.00000 -166.05638 0.00000 DYNA PRESS> 0.00000 -307.03724 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 -323.39835 243.86870 -567.26706 295.35575 DYNA PROP> 20.75500 -321.51402 250.58604 1.88433 398.51840 DYNA INTERN> 84.11768 101.86822 0.00000 35.47420 30.05036 DYNA EXTERN> -158.21639 -493.31447 0.00000 -167.24666 0.00000 DYNA PRESS> 0.00000 -265.67893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.39835 243.86870 -567.26706 295.35575 DYNA PROP> 20.75500 -321.26648 250.58604 2.13187 398.51840 DYNA INTERN> 84.11768 101.86822 0.00000 35.47420 30.05036 DYNA EXTERN> -158.21639 -493.31447 0.00000 -167.24666 0.00000 DYNA PRESS> 0.00000 -265.67893 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 -322.87336 233.69667 -556.57003 283.03614 DYNA PROP> 20.99598 -321.27096 240.70286 1.60240 676.19708 DYNA INTERN> 79.00461 113.20397 0.00000 35.85183 39.14576 DYNA EXTERN> -161.46078 -498.90543 0.00000 -163.40998 0.00000 DYNA PRESS> 0.00000 -450.79805 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 -323.23262 252.63266 -575.86528 305.97000 DYNA PROP> 19.87498 -321.09451 259.15364 2.13810 -8.14321 DYNA INTERN> 65.91749 99.79134 0.00000 42.26292 30.88033 DYNA EXTERN> -148.14623 -507.08463 0.00000 -159.48650 0.00000 DYNA PRESS> 0.00000 5.42881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.23262 252.63266 -575.86528 305.97000 DYNA PROP> 19.87498 -323.15575 259.15364 0.07687 -8.14321 DYNA INTERN> 65.91749 99.79134 0.00000 42.26292 30.88033 DYNA EXTERN> -148.14623 -507.08463 0.00000 -159.48650 0.00000 DYNA PRESS> 0.00000 5.42881 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 -323.78945 257.49909 -581.28853 311.86386 DYNA PROP> 19.71583 -320.90418 263.68521 2.88527 80.87421 DYNA INTERN> 63.83224 108.28654 0.00000 33.99295 36.54514 DYNA EXTERN> -157.27408 -505.66007 0.00000 -161.01125 0.00000 DYNA PRESS> 0.00000 -53.91614 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 -323.02989 234.11914 -557.14902 283.54779 DYNA PROP> 21.13526 -321.04330 241.07148 1.98659 57.10356 DYNA INTERN> 79.88233 108.76175 0.00000 43.36802 36.77107 DYNA EXTERN> -145.90651 -518.36005 0.00000 -161.66564 0.00000 DYNA PRESS> 0.00000 -38.06904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -322.31473 244.54392 -566.85864 296.17352 AVER PROP> 20.62342 -320.07808 251.25355 2.23665 273.36532 AVER INTERN> 77.39764 105.48908 0.00000 37.57422 34.47916 AVER EXTERN> -156.43984 -501.94966 0.00000 -163.40925 0.00000 AVER PRESS> 0.00000 -182.24355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 28.00000 2.22935 8.11308 7.94576 9.82596 FLUC PROP> 0.64522 2.25868 7.95434 0.38308 266.48388 FLUC INTERN> 6.15718 6.97134 0.00000 6.00673 4.03601 FLUC EXTERN> 7.77573 7.58749 0.00000 2.81720 0.00000 FLUC PRESS> 0.00000 177.65592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.16476070E-03 -5.16476070E-03 E AT STEP 0 : -317.49312 -317.49312 CORR. COEFFICIENT : -0.66009321 -0.66009321 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.02989 234.11914 -557.14902 283.54779 DYNA PROP> 21.13526 -321.91109 241.07148 1.11880 57.10356 DYNA INTERN> 79.88233 108.76175 0.00000 43.36802 36.77107 DYNA EXTERN> -145.90651 -518.36005 0.00000 -161.66564 0.00000 DYNA PRESS> 0.00000 -38.06904 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 -323.68292 259.15231 -582.83523 313.86613 DYNA PROP> 19.77533 -321.11344 265.61157 2.56948 397.65476 DYNA INTERN> 64.69272 119.39244 0.00000 41.49644 30.82309 DYNA EXTERN> -169.64739 -505.14166 0.00000 -164.45088 0.00000 DYNA PRESS> 0.00000 -265.10317 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 -323.05618 251.77492 -574.83110 304.93117 DYNA PROP> 20.61048 -321.22741 258.83286 1.82878 -52.69458 DYNA INTERN> 69.66379 121.20538 0.00000 35.42764 29.01369 DYNA EXTERN> -153.22255 -515.20631 0.00000 -161.71273 0.00000 DYNA PRESS> 0.00000 35.12972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.05618 251.77492 -574.83110 304.93117 DYNA PROP> 20.61048 -322.34416 258.83286 0.71202 -52.69458 DYNA INTERN> 69.66379 121.20538 0.00000 35.42764 29.01369 DYNA EXTERN> -153.22255 -515.20631 0.00000 -161.71273 0.00000 DYNA PRESS> 0.00000 35.12972 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 -323.99175 250.88378 -574.87553 303.85190 DYNA PROP> 19.45656 -321.17638 257.23023 2.81537 6.64006 DYNA INTERN> 66.30228 102.54429 0.00000 37.58663 37.31928 DYNA EXTERN> -150.04314 -502.58584 0.00000 -165.99903 0.00000 DYNA PRESS> 0.00000 -4.42670 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 -323.65174 254.54458 -578.19632 308.28558 DYNA PROP> 19.69258 -321.26904 260.87526 2.38270 64.62791 DYNA INTERN> 68.23981 116.07150 0.00000 34.88295 38.53683 DYNA EXTERN> -162.70059 -504.13830 0.00000 -169.08853 0.00000 DYNA PRESS> 0.00000 -43.08527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.65174 254.54458 -578.19632 308.28558 DYNA PROP> 19.69258 -323.18135 260.87526 0.47040 64.62791 DYNA INTERN> 68.23981 116.07150 0.00000 34.88295 38.53683 DYNA EXTERN> -162.70059 -504.13830 0.00000 -169.08853 0.00000 DYNA PRESS> 0.00000 -43.08527 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 -322.98742 255.74253 -578.72996 309.73646 DYNA PROP> 20.30875 -321.29274 262.51549 1.69469 301.81657 DYNA INTERN> 77.34656 109.42166 0.00000 35.28572 34.32812 DYNA EXTERN> -166.61599 -491.92822 0.00000 -176.56780 0.00000 DYNA PRESS> 0.00000 -201.21105 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 -323.13347 249.79835 -572.93182 302.53730 DYNA PROP> 20.22275 -321.28771 256.40386 1.84576 621.33897 DYNA INTERN> 84.07063 106.06717 0.00000 36.99220 32.12012 DYNA EXTERN> -165.42920 -483.43752 0.00000 -183.31522 0.00000 DYNA PRESS> 0.00000 -414.22598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97729 OLD TEMPERATURE - 302.5373 NEW TEMPERATURE - 288.9545 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.5393196 VELOCITY : 3.01057357E-14 1.60864599E-14 -3.94773478E-02 ANGULAR MOMENTUM : -214.35885 2764.8805 -1.18067298E-09 KINETIC ENERGY : 2.7406826 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -343.14035 229.79147 -572.93182 278.30645 DYNA PROP> 20.22275 -340.93831 236.39419 2.20204 620.08003 DYNA INTERN> 84.07063 106.06717 0.00000 36.99220 32.12012 DYNA EXTERN> -165.42920 -483.43752 0.00000 -183.31522 0.00000 DYNA PRESS> 0.00000 -413.38669 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 -343.52106 234.47785 -577.99891 283.98225 DYNA PROP> 19.59561 -341.38581 240.55660 2.13525 701.63024 DYNA INTERN> 75.29110 106.93824 0.00000 35.55130 33.64231 DYNA EXTERN> -154.90764 -489.41598 0.00000 -185.09826 0.00000 DYNA PRESS> 0.00000 -467.75349 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 -343.40274 225.45682 -568.85956 273.05664 DYNA PROP> 19.17351 -341.34204 231.51297 2.06070 -213.56098 DYNA INTERN> 62.29524 120.68296 0.00000 42.68725 35.07090 DYNA EXTERN> -155.27410 -488.09113 0.00000 -186.23069 0.00000 DYNA PRESS> 0.00000 142.37399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.06309 OLD TEMPERATURE - 273.0566 NEW TEMPERATURE - 308.5970 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.4877490 VELOCITY : 1.34710402E-15 -2.78663283E-16 -1.35776772E-02 ANGULAR MOMENTUM : -52.446477 736.97599 -5.20398998E-10 KINETIC ENERGY : 0.32420057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -314.79861 254.06095 -568.85956 307.69985 DYNA PROP> 19.17351 -312.77618 260.12712 2.02242 -209.14302 DYNA INTERN> 62.29524 120.68296 0.00000 42.68725 35.07090 DYNA EXTERN> -155.27410 -488.09113 0.00000 -186.23069 0.00000 DYNA PRESS> 0.00000 139.42868 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 -314.40418 245.75866 -560.16284 297.64473 DYNA PROP> 20.92402 -312.05266 252.24611 2.35152 -190.36797 DYNA INTERN> 77.94887 113.15632 0.00000 31.85900 33.18515 DYNA EXTERN> -155.73167 -477.57469 0.00000 -183.00584 0.00000 DYNA PRESS> 0.00000 126.91198 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 -314.57557 263.54896 -578.12454 319.19103 DYNA PROP> 19.85643 -312.18802 269.86318 2.38756 302.11519 DYNA INTERN> 71.50817 100.78159 0.00000 29.64897 45.61073 DYNA EXTERN> -161.44660 -478.35173 0.00000 -185.87567 0.00000 DYNA PRESS> 0.00000 -201.41013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -325.60398 246.62430 -572.22829 298.69313 AVER PROP> 20.30244 -323.43543 253.12783 2.16855 254.46405 AVER INTERN> 75.61162 107.27668 0.00000 36.59974 36.24416 AVER EXTERN> -157.01415 -495.85124 0.00000 -175.09510 0.00000 AVER PRESS> 0.00000 -169.64270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 30.00000 9.60668 11.07596 9.56320 13.41438 FLUC PROP> 0.64945 9.65429 11.03888 0.34747 291.65070 FLUC INTERN> 5.94729 6.37190 0.00000 4.31428 4.29910 FLUC EXTERN> 6.48261 13.48228 0.00000 9.81091 0.00000 FLUC PRESS> 0.00000 194.43380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13748546E-03 -1.13748546E-03 E AT STEP 0 : -322.86612 -322.86612 CORR. COEFFICIENT : -3.40121909E-02 -3.40121909E-02 VELOCITIES HAVE BEEN SCALED - 0.98913 OLD TEMPERATURE - 319.1910 NEW TEMPERATURE - 312.2914 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.4373419 VELOCITY : 1.14587807E-14 -2.65355123E-15 -1.16629101E-02 ANGULAR MOMENTUM : -36.210683 716.62734 -1.82885506E-11 KINETIC ENERGY : 0.23920853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -320.89867 257.22587 -578.12454 311.53296 DYNA PROP> 19.85643 -318.79645 263.53836 2.10221 301.39785 DYNA INTERN> 71.50817 100.78159 0.00000 29.64897 45.61073 DYNA EXTERN> -161.44660 -478.35173 0.00000 -185.87567 0.00000 DYNA PRESS> 0.00000 -200.93190 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 -321.01920 246.26946 -567.28866 298.26337 DYNA PROP> 19.82677 -318.88320 252.77611 2.13600 627.57197 DYNA INTERN> 74.61396 107.41949 0.00000 34.68876 36.35611 DYNA EXTERN> -157.59294 -472.85973 0.00000 -189.91430 0.00000 DYNA PRESS> 0.00000 -418.38131 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 -321.07576 236.27653 -557.35229 286.16067 DYNA PROP> 20.60226 -318.68875 242.80576 2.38702 649.00586 DYNA INTERN> 74.82947 115.39178 0.00000 26.38589 43.00095 DYNA EXTERN> -151.86287 -479.28183 0.00000 -185.81567 0.00000 DYNA PRESS> 0.00000 -432.67057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -321.07576 236.27653 -557.35229 286.16067 DYNA PROP> 20.60226 -321.06057 242.80576 0.01519 649.00586 DYNA INTERN> 74.82947 115.39178 0.00000 26.38589 43.00095 DYNA EXTERN> -151.86287 -479.28183 0.00000 -185.81567 0.00000 DYNA PRESS> 0.00000 -432.67057 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 -321.07631 251.42740 -572.50371 304.51028 DYNA PROP> 19.50911 -318.65059 257.74759 2.42572 87.27912 DYNA INTERN> 63.94762 113.70360 0.00000 36.51612 37.05010 DYNA EXTERN> -151.29254 -486.86541 0.00000 -185.56319 0.00000 DYNA PRESS> 0.00000 -58.18608 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 -320.54865 246.15894 -566.70759 298.12951 DYNA PROP> 20.82211 -318.66751 252.73126 1.88113 -96.86955 DYNA INTERN> 80.12086 119.53271 0.00000 36.32622 38.12504 DYNA EXTERN> -174.54172 -480.46861 0.00000 -185.80209 0.00000 DYNA PRESS> 0.00000 64.57970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -320.54865 246.15894 -566.70759 298.12951 DYNA PROP> 20.82211 -318.37486 252.73126 2.17378 -96.86955 DYNA INTERN> 80.12086 119.53271 0.00000 36.32622 38.12504 DYNA EXTERN> -174.54172 -480.46861 0.00000 -185.80209 0.00000 DYNA PRESS> 0.00000 64.57970 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 -320.99376 250.16188 -571.15563 302.97758 DYNA PROP> 20.10936 -318.57331 256.64953 2.42044 28.32272 DYNA INTERN> 80.56555 115.26295 0.00000 29.94570 39.35036 DYNA EXTERN> -159.38107 -492.09057 0.00000 -184.80855 0.00000 DYNA PRESS> 0.00000 -18.88182 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 -320.61175 261.36930 -581.98105 316.55118 DYNA PROP> 21.15365 -318.71523 268.23546 1.89652 193.42896 DYNA INTERN> 81.66296 94.46414 0.00000 43.82413 24.29356 DYNA EXTERN> -140.67104 -494.93595 0.00000 -190.61885 0.00000 DYNA PRESS> 0.00000 -128.95264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96470 OLD TEMPERATURE - 316.5512 NEW TEMPERATURE - 294.5979 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0442395 VELOCITY : 2.86592624E-15 6.20912806E-15 -3.03075147E-02 ANGULAR MOMENTUM : -14.503331 1786.2773 -4.76480346E-10 KINETIC ENERGY : 1.6153382 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -342.83242 239.14863 -581.98105 289.63914 DYNA PROP> 21.15365 -340.54295 246.00567 2.28948 190.63132 DYNA INTERN> 81.66296 94.46414 0.00000 43.82413 24.29356 DYNA EXTERN> -140.67104 -494.93595 0.00000 -190.61885 0.00000 DYNA PRESS> 0.00000 -127.08755 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 -343.51966 241.79768 -585.31733 292.84747 DYNA PROP> 20.55114 -341.31401 248.34902 2.20565 301.51528 DYNA INTERN> 76.76334 98.40330 0.00000 40.17039 30.39127 DYNA EXTERN> -150.47145 -484.79376 0.00000 -195.78042 0.00000 DYNA PRESS> 0.00000 -201.01019 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 -343.41828 235.68859 -579.10687 285.44860 DYNA PROP> 20.21611 -341.35223 241.98517 2.06605 133.92551 DYNA INTERN> 66.36010 105.85024 0.00000 42.67017 42.78805 DYNA EXTERN> -151.23536 -491.64770 0.00000 -193.89236 0.00000 DYNA PRESS> 0.00000 -89.28368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04132 OLD TEMPERATURE - 285.4486 NEW TEMPERATURE - 309.5262 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 5.0005252 VELOCITY : -5.18967751E-15 2.84913321E-16 -1.14974208E-02 ANGULAR MOMENTUM : -19.990963 559.55482 -1.08028053E-10 KINETIC ENERGY : 0.23246826 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -324.01719 255.08967 -579.10687 308.94576 DYNA PROP> 20.21611 -321.91200 261.39549 2.10519 136.81896 DYNA INTERN> 66.36010 105.85024 0.00000 42.67017 42.78805 DYNA EXTERN> -151.23536 -491.64770 0.00000 -193.89236 0.00000 DYNA PRESS> 0.00000 -91.21264 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 -323.18277 240.22226 -563.40503 290.93945 DYNA PROP> 21.47934 -321.50034 247.49405 1.68243 117.96537 DYNA INTERN> 77.54354 114.77211 0.00000 37.60115 31.71572 DYNA EXTERN> -137.25622 -497.48601 0.00000 -190.29532 0.00000 DYNA PRESS> 0.00000 -78.64358 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 -323.30618 232.04586 -555.35204 281.03679 DYNA PROP> 21.44518 -321.70137 239.08878 1.60481 474.57763 DYNA INTERN> 89.31548 101.51312 0.00000 42.41402 40.22953 DYNA EXTERN> -140.72875 -495.91227 0.00000 -192.18317 0.00000 DYNA PRESS> 0.00000 -316.38509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -325.98162 247.42381 -573.40543 299.66143 AVER PROP> 20.36321 -323.80352 253.95852 2.17810 247.05589 AVER INTERN> 76.44694 108.22943 0.00000 36.91288 36.72574 AVER EXTERN> -154.72362 -487.59160 0.00000 -189.40520 0.00000 AVER PRESS> 0.00000 -164.70392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 32.00000 8.80642 10.95314 10.66819 13.26563 FLUC PROP> 0.64013 8.82777 10.82730 0.38462 247.14289 FLUC INTERN> 6.38494 7.71542 0.00000 4.99285 4.56963 FLUC EXTERN> 7.14018 7.59596 0.00000 3.75550 0.00000 FLUC PRESS> 0.00000 164.76192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34921876E-02 -1.34921876E-02 E AT STEP 0 : -317.05068 -317.05068 CORR. COEFFICIENT : -0.44120491 -0.44120491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.30618 232.04586 -555.35204 281.03679 DYNA PROP> 21.44518 -320.28403 239.08878 3.02215 474.57763 DYNA INTERN> 89.31548 101.51312 0.00000 42.41402 40.22953 DYNA EXTERN> -140.72875 -495.91227 0.00000 -192.18317 0.00000 DYNA PRESS> 0.00000 -316.38509 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 -323.45121 231.30492 -554.75613 280.13942 DYNA PROP> 21.04486 -321.53605 238.27202 1.91515 88.95955 DYNA INTERN> 77.58622 121.01920 0.00000 32.00569 45.97660 DYNA EXTERN> -150.05005 -486.45017 0.00000 -194.84361 0.00000 DYNA PRESS> 0.00000 -59.30636 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 -323.27367 232.26531 -555.53899 281.30258 DYNA PROP> 20.62098 -321.63489 239.20533 1.63878 117.43014 DYNA INTERN> 64.87395 125.93487 0.00000 49.29833 31.67540 DYNA EXTERN> -151.24275 -477.36421 0.00000 -198.71458 0.00000 DYNA PRESS> 0.00000 -78.28676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.27367 232.26531 -555.53899 281.30258 DYNA PROP> 20.62098 -320.46509 239.20533 2.80859 117.43014 DYNA INTERN> 64.87395 125.93487 0.00000 49.29833 31.67540 DYNA EXTERN> -151.24275 -477.36421 0.00000 -198.71458 0.00000 DYNA PRESS> 0.00000 -78.28676 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 -324.13931 255.88089 -580.02020 309.90403 DYNA PROP> 19.86841 -321.52224 262.57821 2.61707 307.85399 DYNA INTERN> 74.59869 113.20492 0.00000 28.82002 40.80821 DYNA EXTERN> -161.87400 -475.67916 0.00000 -199.89888 0.00000 DYNA PRESS> 0.00000 -205.23599 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 -323.15419 245.73104 -568.88523 297.61127 DYNA PROP> 21.87625 -321.72494 253.20224 1.42925 76.58234 DYNA INTERN> 76.64456 117.83061 0.00000 29.32738 34.33094 DYNA EXTERN> -148.56565 -480.81827 0.00000 -197.63479 0.00000 DYNA PRESS> 0.00000 -51.05489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.15419 245.73104 -568.88523 297.61127 DYNA PROP> 21.87625 -324.23293 253.20224 -1.07874 76.58234 DYNA INTERN> 76.64456 117.83061 0.00000 29.32738 34.33094 DYNA EXTERN> -148.56565 -480.81827 0.00000 -197.63479 0.00000 DYNA PRESS> 0.00000 -51.05489 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 -324.27148 256.39161 -580.66309 310.52257 DYNA PROP> 19.99651 -321.47834 262.81787 2.79314 513.88337 DYNA INTERN> 69.29736 116.10278 0.00000 32.75569 40.45472 DYNA EXTERN> -151.82755 -486.37700 0.00000 -201.06909 0.00000 DYNA PRESS> 0.00000 -342.58891 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 -324.02510 256.50223 -580.52733 310.65654 DYNA PROP> 20.10847 -321.47967 262.98284 2.54543 166.03702 DYNA INTERN> 72.67681 103.76732 0.00000 37.83695 38.24894 DYNA EXTERN> -156.44500 -476.08394 0.00000 -200.52841 0.00000 DYNA PRESS> 0.00000 -110.69135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -324.02510 256.50223 -580.52733 310.65654 DYNA PROP> 20.10847 -323.88056 262.98284 0.14454 166.03702 DYNA INTERN> 72.67681 103.76732 0.00000 37.83695 38.24894 DYNA EXTERN> -156.44500 -476.08394 0.00000 -200.52841 0.00000 DYNA PRESS> 0.00000 -110.69135 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 -323.33512 240.34209 -563.67721 291.08458 DYNA PROP> 21.51774 -321.38476 247.34142 1.95036 511.99179 DYNA INTERN> 87.08691 108.68032 0.00000 32.31615 31.60528 DYNA EXTERN> -141.46384 -483.88667 0.00000 -198.01537 0.00000 DYNA PRESS> 0.00000 -341.32786 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 -323.65204 252.00229 -575.65433 305.20655 DYNA PROP> 20.57398 -321.63029 258.69058 2.02175 555.68766 DYNA INTERN> 74.97890 122.56720 0.00000 29.40118 30.69541 DYNA EXTERN> -157.21257 -477.02145 0.00000 -199.06300 0.00000 DYNA PRESS> 0.00000 -370.45844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -323.65204 252.00229 -575.65433 305.20655 DYNA PROP> 20.57398 -321.77051 258.69058 1.88153 555.68766 DYNA INTERN> 74.97890 122.56720 0.00000 29.40118 30.69541 DYNA EXTERN> -157.21257 -477.02145 0.00000 -199.06300 0.00000 DYNA PRESS> 0.00000 -370.45844 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 -323.66919 246.95032 -570.61951 299.08797 DYNA PROP> 19.97209 -321.73278 253.62909 1.93641 134.14685 DYNA INTERN> 76.95649 116.70213 0.00000 39.23114 32.20050 DYNA EXTERN> -154.23583 -480.06168 0.00000 -201.41226 0.00000 DYNA PRESS> 0.00000 -89.43123 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 -323.48604 248.39077 -571.87680 300.83254 DYNA PROP> 21.28812 -321.71849 255.27997 1.76755 319.79837 DYNA INTERN> 81.05003 114.57784 0.00000 32.28906 35.19450 DYNA EXTERN> -166.57833 -467.94235 0.00000 -200.46756 0.00000 DYNA PRESS> 0.00000 -213.19892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -323.78275 248.62109 -572.40384 301.11149 AVER PROP> 20.59011 -321.57377 255.25081 2.20898 284.31796 AVER INTERN> 77.50115 110.56691 0.00000 35.90010 35.32710 AVER EXTERN> -153.18270 -479.55776 0.00000 -198.95863 0.00000 AVER PRESS> 0.00000 -189.54531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 34.00000 0.41044 9.20060 9.44971 11.14309 FLUC PROP> 0.70144 0.10640 8.97829 0.43887 243.52123 FLUC INTERN> 6.01505 6.61444 0.00000 4.43496 3.96968 FLUC EXTERN> 6.35406 6.27909 0.00000 1.86732 0.00000 FLUC PRESS> 0.00000 162.34749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.47893948E-06 -2.47893948E-06 E AT STEP 0 : -321.57253 -321.57253 CORR. COEFFICIENT : -6.72544748E-03 -6.72544748E-03 VELOCITIES HAVE BEEN SCALED - 0.98163 OLD TEMPERATURE - 300.8325 NEW TEMPERATURE - 289.8813 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 4.0110328 VELOCITY : 3.72666371E-14 4.44349249E-15 -3.19711316E-02 ANGULAR MOMENTUM : -18.555935 2173.0049 -3.63393837E-10 KINETIC ENERGY : 1.7975411 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -337.87403 234.00277 -571.87680 283.40686 DYNA PROP> 21.28812 -335.58105 240.88971 2.29298 318.78447 DYNA INTERN> 81.05003 114.57784 0.00000 32.28906 35.19450 DYNA EXTERN> -166.57833 -467.94235 0.00000 -200.46756 0.00000 DYNA PRESS> 0.00000 -212.52298 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 -338.61520 260.69533 -599.31052 315.73491 DYNA PROP> 19.96177 -336.09298 266.66182 2.52221 96.39969 DYNA INTERN> 75.25736 99.30366 0.00000 38.81923 27.72823 DYNA EXTERN> -161.84931 -482.52783 0.00000 -196.04186 0.00000 DYNA PRESS> 0.00000 -64.26646 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 -338.74376 256.84447 -595.58823 311.07104 DYNA PROP> 18.53273 -335.98407 262.35639 2.75969 -73.20958 DYNA INTERN> 67.03585 109.15144 0.00000 39.99676 32.94082 DYNA EXTERN> -164.08438 -490.76586 0.00000 -189.86285 0.00000 DYNA PRESS> 0.00000 48.80639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.74376 256.84447 -595.58823 311.07104 DYNA PROP> 18.53273 -337.28535 262.35639 1.45841 -73.20958 DYNA INTERN> 67.03585 109.15144 0.00000 39.99676 32.94082 DYNA EXTERN> -164.08438 -490.76586 0.00000 -189.86285 0.00000 DYNA PRESS> 0.00000 48.80639 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 -338.15260 251.06636 -589.21897 304.07302 DYNA PROP> 20.19573 -335.97446 257.27445 2.17814 277.07542 DYNA INTERN> 77.85305 98.20336 0.00000 37.94049 31.95087 DYNA EXTERN> -155.30770 -491.77362 0.00000 -188.08541 0.00000 DYNA PRESS> 0.00000 -184.71694 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 -337.97298 232.73288 -570.70587 281.86887 DYNA PROP> 21.10468 -336.09419 239.31572 1.87880 746.25773 DYNA INTERN> 81.59461 113.80448 0.00000 41.48084 30.30742 DYNA EXTERN> -154.88525 -491.25845 0.00000 -191.74951 0.00000 DYNA PRESS> 0.00000 -497.50515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -337.97298 232.73288 -570.70587 281.86887 DYNA PROP> 21.10468 -333.22347 239.31572 4.74952 746.25773 DYNA INTERN> 81.59461 113.80448 0.00000 41.48084 30.30742 DYNA EXTERN> -154.88525 -491.25845 0.00000 -191.74951 0.00000 DYNA PRESS> 0.00000 -497.50515 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 -337.68149 238.35527 -576.03676 288.67829 DYNA PROP> 21.32070 -336.21407 245.20227 1.46742 79.54428 DYNA INTERN> 82.32091 98.72820 0.00000 43.51727 40.02451 DYNA EXTERN> -156.74262 -485.01089 0.00000 -198.87414 0.00000 DYNA PRESS> 0.00000 -53.02952 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 -338.04937 246.13589 -584.18526 298.10159 DYNA PROP> 20.39954 -335.94933 252.55053 2.10004 637.54755 DYNA INTERN> 83.48889 107.25378 0.00000 30.52315 34.57252 DYNA EXTERN> -149.24717 -494.88449 0.00000 -195.89193 0.00000 DYNA PRESS> 0.00000 -425.03170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.04937 246.13589 -584.18526 298.10159 DYNA PROP> 20.39954 -335.30331 252.55053 2.74606 637.54755 DYNA INTERN> 83.48889 107.25378 0.00000 30.52315 34.57252 DYNA EXTERN> -149.24717 -494.88449 0.00000 -195.89193 0.00000 DYNA PRESS> 0.00000 -425.03170 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 -338.24656 245.21478 -583.46134 296.98602 DYNA PROP> 20.00480 -336.01092 251.50963 2.23565 404.24727 DYNA INTERN> 72.09536 119.55852 0.00000 32.41478 35.11086 DYNA EXTERN> -165.31883 -480.01804 0.00000 -197.30400 0.00000 DYNA PRESS> 0.00000 -269.49818 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 -338.22883 245.78867 -584.01750 297.68107 DYNA PROP> 20.04525 -335.92078 252.20146 2.30805 657.53263 DYNA INTERN> 78.11177 115.89428 0.00000 33.06449 40.25635 DYNA EXTERN> -158.31601 -496.90440 0.00000 -196.12398 0.00000 DYNA PRESS> 0.00000 -438.35509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.22883 245.78867 -584.01750 297.68107 DYNA PROP> 20.04525 -333.00082 252.20146 5.22801 657.53263 DYNA INTERN> 78.11177 115.89428 0.00000 33.06449 40.25635 DYNA EXTERN> -158.31601 -496.90440 0.00000 -196.12398 0.00000 DYNA PRESS> 0.00000 -438.35509 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 -338.29524 247.02549 -585.32073 299.17901 DYNA PROP> 20.04333 -336.07400 253.25694 2.22124 144.81348 DYNA INTERN> 71.70966 111.01579 0.00000 38.52720 38.25718 DYNA EXTERN> -155.35871 -493.28037 0.00000 -196.19148 0.00000 DYNA PRESS> 0.00000 -96.54232 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 -337.84782 236.21832 -574.06613 286.09017 DYNA PROP> 20.56974 -335.85175 242.86366 1.99607 70.75159 DYNA INTERN> 72.32528 110.10664 0.00000 35.59971 44.22815 DYNA EXTERN> -149.98223 -492.60135 0.00000 -193.74234 0.00000 DYNA PRESS> 0.00000 -47.16773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -338.17561 246.53452 -584.71013 298.58439 AVER PROP> 20.33500 -336.05179 252.90325 2.12382 263.65954 AVER INTERN> 76.08812 109.75028 0.00000 36.66751 35.10932 AVER EXTERN> -158.06328 -489.67051 0.00000 -194.59157 0.00000 AVER PRESS> 0.00000 -175.77302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 36.00000 0.38593 8.24583 8.47876 9.98674 FLUC PROP> 0.67362 0.08968 8.02627 0.41355 278.65759 FLUC INTERN> 5.96992 7.39302 0.00000 4.85846 3.88804 FLUC EXTERN> 7.35706 5.85939 0.00000 2.97068 0.00000 FLUC PRESS> 0.00000 185.77173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05655449E-04 1.05655449E-04 E AT STEP 0 : -336.10467 -336.10467 CORR. COEFFICIENT : 0.34008056 0.34008056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -337.84782 236.21832 -574.06613 286.09017 DYNA PROP> 20.56974 -335.53117 242.86366 2.31664 70.75159 DYNA INTERN> 72.32528 110.10664 0.00000 35.59971 44.22815 DYNA EXTERN> -149.98223 -492.60135 0.00000 -193.74234 0.00000 DYNA PRESS> 0.00000 -47.16773 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 -337.82119 250.98817 -588.80935 303.97832 DYNA PROP> 20.85678 -335.85660 257.73047 1.96458 82.38390 DYNA INTERN> 72.05230 113.32254 0.00000 31.87978 39.21504 DYNA EXTERN> -159.83406 -496.69584 0.00000 -188.74912 0.00000 DYNA PRESS> 0.00000 -54.92260 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 -338.38007 248.44452 -586.82459 300.89764 DYNA PROP> 20.37080 -335.89088 254.77930 2.48919 90.48510 DYNA INTERN> 73.74506 120.36992 0.00000 37.10638 32.81712 DYNA EXTERN> -162.47528 -497.34087 0.00000 -191.04691 0.00000 DYNA PRESS> 0.00000 -60.32340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98652 OLD TEMPERATURE - 300.8976 NEW TEMPERATURE - 292.8397 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 3.5574463 VELOCITY : 9.16289573E-14 -1.48655561E-14 -1.89220749E-02 ANGULAR MOMENTUM : 265.54570 1336.7301 -5.41437056E-10 KINETIC ENERGY : 0.62965161 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -347.34941 239.47518 -586.82459 290.03463 DYNA PROP> 20.37080 -345.23669 245.80859 2.11272 89.73881 DYNA INTERN> 73.74506 120.36992 0.00000 37.10638 32.81712 DYNA EXTERN> -162.47528 -497.34087 0.00000 -191.04691 0.00000 DYNA PRESS> 0.00000 -59.82588 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 -347.00806 231.66893 -578.67699 280.58028 DYNA PROP> 20.74391 -344.96033 238.29750 2.04773 219.10406 DYNA INTERN> 83.62739 101.26113 0.00000 35.83534 39.56090 DYNA EXTERN> -149.82196 -498.81559 0.00000 -190.32420 0.00000 DYNA PRESS> 0.00000 -146.06937 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 -347.55202 254.75183 -602.30384 308.53658 DYNA PROP> 19.90865 -345.13948 260.80913 2.41254 -229.73690 DYNA INTERN> 69.25794 101.80807 0.00000 37.31934 35.29299 DYNA EXTERN> -152.23478 -500.65421 0.00000 -193.09319 0.00000 DYNA PRESS> 0.00000 153.15793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -347.55202 254.75183 -602.30384 308.53658 DYNA PROP> 19.90865 -347.26831 260.80913 0.28371 -229.73690 DYNA INTERN> 69.25794 101.80807 0.00000 37.31934 35.29299 DYNA EXTERN> -152.23478 -500.65421 0.00000 -193.09319 0.00000 DYNA PRESS> 0.00000 153.15793 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 -347.36124 236.79997 -584.16121 286.79462 DYNA PROP> 19.79326 -345.20115 243.22027 2.16009 88.38625 DYNA INTERN> 69.78344 113.98094 0.00000 34.77121 33.30545 DYNA EXTERN> -151.39054 -486.51905 0.00000 -198.09265 0.00000 DYNA PRESS> 0.00000 -58.92417 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 -347.39857 241.29227 -588.69085 292.23537 DYNA PROP> 20.30714 -345.27552 247.72039 2.12305 353.91879 DYNA INTERN> 75.90005 102.55355 0.00000 38.67840 34.26553 DYNA EXTERN> -154.03738 -482.44027 0.00000 -203.61072 0.00000 DYNA PRESS> 0.00000 -235.94586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03671 OLD TEMPERATURE - 292.2354 NEW TEMPERATURE - 314.0870 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 3.5030038 VELOCITY : 2.29736223E-15 2.50995820E-16 -7.12259506E-03 ANGULAR MOMENTUM : 57.002927 285.30288 2.57065672E-10 KINETIC ENERGY : 8.92152953E-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> 18600 37.20000 -329.51787 259.17298 -588.69085 313.89116 DYNA PROP> 20.30714 -327.37272 265.60592 2.14515 356.26489 DYNA INTERN> 75.90005 102.55355 0.00000 38.67840 34.26553 DYNA EXTERN> -154.03738 -482.44027 0.00000 -203.61072 0.00000 DYNA PRESS> 0.00000 -237.50993 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 -330.04767 252.08479 -582.13246 305.30647 DYNA PROP> 19.52608 -327.10703 258.11416 2.94064 263.26690 DYNA INTERN> 76.02408 108.28342 0.00000 39.90457 32.80754 DYNA EXTERN> -144.41544 -490.99788 0.00000 -203.73875 0.00000 DYNA PRESS> 0.00000 -175.51126 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 -329.62417 250.16998 -579.79415 302.98740 DYNA PROP> 19.98930 -326.94858 256.41123 2.67559 216.86174 DYNA INTERN> 75.90237 114.04692 0.00000 39.14436 32.04662 DYNA EXTERN> -156.17968 -478.20975 0.00000 -206.54500 0.00000 DYNA PRESS> 0.00000 -144.57449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -329.62417 250.16998 -579.79415 302.98740 DYNA PROP> 19.98930 -327.77719 256.41123 1.84697 216.86174 DYNA INTERN> 75.90237 114.04692 0.00000 39.14436 32.04662 DYNA EXTERN> -156.17968 -478.20975 0.00000 -206.54500 0.00000 DYNA PRESS> 0.00000 -144.57449 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 -329.19801 235.83844 -565.03646 285.63009 DYNA PROP> 20.22405 -327.11833 242.63386 2.07969 527.84479 DYNA INTERN> 76.40038 131.12556 0.00000 27.56421 38.85657 DYNA EXTERN> -151.04741 -478.78886 0.00000 -209.14690 0.00000 DYNA PRESS> 0.00000 -351.89653 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 -329.33498 248.86947 -578.20445 301.41230 DYNA PROP> 21.06571 -327.05988 255.68052 2.27510 533.51569 DYNA INTERN> 77.49934 111.98759 0.00000 31.80702 39.83844 DYNA EXTERN> -142.70800 -491.44469 0.00000 -205.18414 0.00000 DYNA PRESS> 0.00000 -355.67713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -338.22508 244.88697 -583.11205 296.58900 AVER PROP> 20.40930 -336.04788 251.41645 2.17720 247.53923 AVER INTERN> 76.74268 111.11319 0.00000 36.26538 35.60006 AVER EXTERN> -154.70881 -489.19168 0.00000 -198.93287 0.00000 AVER PRESS> 0.00000 -165.02615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 38.00000 8.05664 9.21754 10.80191 11.16360 FLUC PROP> 0.61355 8.07888 9.04932 0.37368 256.14090 FLUC INTERN> 6.28969 7.33510 0.00000 4.90484 4.38313 FLUC EXTERN> 7.09413 12.29061 0.00000 7.17201 0.00000 FLUC PRESS> 0.00000 170.76060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70557347E-02 1.70557347E-02 E AT STEP 0 : -344.58428 -344.58428 CORR. COEFFICIENT : 0.60943656 0.60943656 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -329.33498 248.86947 -578.20445 301.41230 DYNA PROP> 21.06571 -325.19126 255.68052 4.14372 533.51569 DYNA INTERN> 77.49934 111.98759 0.00000 31.80702 39.83844 DYNA EXTERN> -142.70800 -491.44469 0.00000 -205.18414 0.00000 DYNA PRESS> 0.00000 -355.67713 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 -328.57754 240.39127 -568.96881 291.14414 DYNA PROP> 22.03150 -326.85761 247.72659 1.71993 157.90266 DYNA INTERN> 81.51565 112.70356 0.00000 35.97586 38.19307 DYNA EXTERN> -146.90490 -485.89569 0.00000 -204.55636 0.00000 DYNA PRESS> 0.00000 -105.26844 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 -329.95325 254.20071 -584.15396 307.86911 DYNA PROP> 20.30286 -326.89145 260.57209 3.06180 745.13320 DYNA INTERN> 75.60863 104.73488 0.00000 40.54410 42.56044 DYNA EXTERN> -155.22577 -488.58372 0.00000 -203.79252 0.00000 DYNA PRESS> 0.00000 -496.75547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99312 OLD TEMPERATURE - 307.8691 NEW TEMPERATURE - 303.6487 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 3.4182139 VELOCITY : 1.59485803E-14 -1.61187833E-15 -6.56581756E-03 ANGULAR MOMENTUM : -38.150758 188.43884 -2.99507562E-10 KINETIC ENERGY : 7.58124323E-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> 19200 38.40000 -333.54825 250.60571 -584.15396 303.51511 DYNA PROP> 20.30286 -331.42483 256.97600 2.12343 744.63565 DYNA INTERN> 75.60863 104.73488 0.00000 40.54410 42.56044 DYNA EXTERN> -155.22577 -488.58372 0.00000 -203.79252 0.00000 DYNA PRESS> 0.00000 -496.42376 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 -332.95105 254.88121 -587.83226 308.69328 DYNA PROP> 21.38026 -330.68965 261.90528 2.26140 249.18293 DYNA INTERN> 84.61147 104.02729 0.00000 34.78624 37.19838 DYNA EXTERN> -161.64601 -490.43743 0.00000 -196.37219 0.00000 DYNA PRESS> 0.00000 -166.12195 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 -333.34228 253.69753 -587.03981 307.25970 DYNA PROP> 20.58464 -330.58119 260.22600 2.76109 213.61137 DYNA INTERN> 82.84580 109.71919 0.00000 37.94101 32.39238 DYNA EXTERN> -158.85291 -495.73371 0.00000 -195.35158 0.00000 DYNA PRESS> 0.00000 -142.40758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98836 OLD TEMPERATURE - 307.2597 NEW TEMPERATURE - 300.1486 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 3.4080960 VELOCITY : -4.37351101E-15 -2.17678070E-16 -2.74456056E-03 ANGULAR MOMENTUM : -40.592660 31.772404 -1.44198705E-10 KINETIC ENERGY : 1.32467227E-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> 19400 38.80000 -339.23413 247.80569 -587.03981 300.12393 DYNA PROP> 20.58464 -337.05680 254.33285 2.17733 212.90969 DYNA INTERN> 82.84580 109.71919 0.00000 37.94101 32.39238 DYNA EXTERN> -158.85291 -495.73371 0.00000 -195.35158 0.00000 DYNA PRESS> 0.00000 -141.93979 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 -339.32813 253.10522 -592.43335 306.54233 DYNA PROP> 20.94310 -336.61545 259.60735 2.71269 116.17964 DYNA INTERN> 81.93214 91.70484 0.00000 40.55939 36.72105 DYNA EXTERN> -151.99680 -496.05891 0.00000 -195.29506 0.00000 DYNA PRESS> 0.00000 -77.45309 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 -339.25272 254.74547 -593.99819 308.52888 DYNA PROP> 20.52501 -336.78181 261.44665 2.47092 466.68778 DYNA INTERN> 81.35096 100.22769 0.00000 41.89385 31.78137 DYNA EXTERN> -149.89103 -502.24905 0.00000 -197.11198 0.00000 DYNA PRESS> 0.00000 -311.12519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.25272 254.74547 -593.99819 308.52888 DYNA PROP> 20.52501 -339.25761 261.44665 -0.00489 466.68778 DYNA INTERN> 81.35096 100.22769 0.00000 41.89385 31.78137 DYNA EXTERN> -149.89103 -502.24905 0.00000 -197.11198 0.00000 DYNA PRESS> 0.00000 -311.12519 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 -338.93231 235.15807 -574.09039 284.80608 DYNA PROP> 21.04150 -336.81413 242.14432 2.11818 592.41067 DYNA INTERN> 84.79023 110.80025 0.00000 44.28017 35.11511 DYNA EXTERN> -155.55346 -495.36422 0.00000 -198.15846 0.00000 DYNA PRESS> 0.00000 -394.94045 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 -338.33498 238.05199 -576.38697 288.31097 DYNA PROP> 22.11207 -336.76759 245.47326 1.56739 15.04322 DYNA INTERN> 81.29520 114.44104 0.00000 31.95076 39.10346 DYNA EXTERN> -156.02588 -489.93512 0.00000 -197.21642 0.00000 DYNA PRESS> 0.00000 -10.02882 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> 19800 39.60000 -338.33498 238.05199 -576.38697 288.31097 DYNA PROP> 22.11207 -334.68536 245.47326 3.64962 15.04322 DYNA INTERN> 81.29520 114.44104 0.00000 31.95076 39.10346 DYNA EXTERN> -156.02588 -489.93512 0.00000 -197.21642 0.00000 DYNA PRESS> 0.00000 -10.02882 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 -339.10273 250.39013 -589.49286 303.25402 DYNA PROP> 20.86248 -336.72090 257.06883 2.38184 322.36414 DYNA INTERN> 78.23711 103.13817 0.00000 33.16465 34.26457 DYNA EXTERN> -157.40278 -480.73975 0.00000 -200.15484 0.00000 DYNA PRESS> 0.00000 -214.90942 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 -338.77346 248.11187 -586.88532 300.49476 DYNA PROP> 21.47725 -336.80073 255.19136 1.97273 738.29884 DYNA INTERN> 84.69528 109.25598 0.00000 33.49606 36.07871 DYNA EXTERN> -164.64410 -481.95309 0.00000 -203.81415 0.00000 DYNA PRESS> 0.00000 -492.19923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -335.84522 247.50876 -583.35397 299.76431 AVER PROP> 21.01392 -333.54978 254.39724 2.29543 235.61556 AVER INTERN> 79.71161 108.79935 0.00000 38.67682 35.09675 AVER EXTERN> -154.60388 -492.13015 0.00000 -198.90447 0.00000 AVER PRESS> 0.00000 -157.07704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 40.00000 4.07458 8.09610 8.40966 9.80540 FLUC PROP> 0.60018 4.06015 7.89269 0.38330 256.12431 FLUC INTERN> 5.82210 7.20437 0.00000 4.83559 3.98950 FLUC EXTERN> 5.90179 7.47802 0.00000 3.47855 0.00000 FLUC PRESS> 0.00000 170.74954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23513580E-02 -1.23513580E-02 E AT STEP 0 : -327.36793 -327.36793 CORR. COEFFICIENT : -0.87817583 -0.87817583 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.77346 248.11187 -586.88532 300.49476 DYNA PROP> 21.47725 -336.38399 255.19136 2.38947 738.29884 DYNA INTERN> 84.69528 109.25598 0.00000 33.49606 36.07871 DYNA EXTERN> -164.64410 -481.95309 0.00000 -203.81415 0.00000 DYNA PRESS> 0.00000 -492.19923 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 -338.41229 238.41416 -576.82645 288.74961 DYNA PROP> 21.65275 -336.71998 245.93778 1.69230 -165.65109 DYNA INTERN> 85.80596 116.93326 0.00000 33.28495 36.17580 DYNA EXTERN> -153.54774 -491.85153 0.00000 -203.62714 0.00000 DYNA PRESS> 0.00000 110.43406 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 -338.46195 246.15000 -584.61195 298.11869 DYNA PROP> 20.97690 -336.56325 253.32908 1.89870 -36.51930 DYNA INTERN> 75.08505 113.15053 0.00000 31.49728 38.33946 DYNA EXTERN> -161.12023 -480.37812 0.00000 -201.18593 0.00000 DYNA PRESS> 0.00000 24.34620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.46195 246.15000 -584.61195 298.11869 DYNA PROP> 20.97690 -334.61863 253.32908 3.84332 -36.51930 DYNA INTERN> 75.08505 113.15053 0.00000 31.49728 38.33946 DYNA EXTERN> -161.12023 -480.37812 0.00000 -201.18593 0.00000 DYNA PRESS> 0.00000 24.34620 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 -338.49201 234.54306 -573.03508 284.06122 DYNA PROP> 21.25529 -336.43747 241.48658 2.05455 307.24365 DYNA INTERN> 85.35443 104.26541 0.00000 44.09875 41.81142 DYNA EXTERN> -150.34917 -500.72945 0.00000 -197.48646 0.00000 DYNA PRESS> 0.00000 -204.82910 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 -339.02369 250.02456 -589.04825 302.81127 DYNA PROP> 20.25408 -336.51534 256.58549 2.50835 -180.62640 DYNA INTERN> 59.87562 128.20308 0.00000 36.59430 31.94014 DYNA EXTERN> -157.25300 -486.68236 0.00000 -201.72604 0.00000 DYNA PRESS> 0.00000 120.41760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.02369 250.02456 -589.04825 302.81127 DYNA PROP> 20.25408 -337.40244 256.58549 1.62125 -180.62640 DYNA INTERN> 59.87562 128.20308 0.00000 36.59430 31.94014 DYNA EXTERN> -157.25300 -486.68236 0.00000 -201.72604 0.00000 DYNA PRESS> 0.00000 120.41760 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 -338.38824 241.94826 -580.33650 293.02985 DYNA PROP> 21.30030 -336.42398 249.05725 1.96426 32.16737 DYNA INTERN> 90.05568 102.16057 0.00000 33.91323 32.13579 DYNA EXTERN> -156.16003 -484.91974 0.00000 -197.52200 0.00000 DYNA PRESS> 0.00000 -21.44492 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 -339.67125 261.88940 -601.56065 317.18108 DYNA PROP> 19.90116 -336.49801 267.92843 3.17324 183.43386 DYNA INTERN> 75.14414 103.79036 0.00000 39.13018 31.61194 DYNA EXTERN> -155.10153 -497.28184 0.00000 -198.85390 0.00000 DYNA PRESS> 0.00000 -122.28924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.67125 261.88940 -601.56065 317.18108 DYNA PROP> 19.90116 -337.70186 267.92843 1.96938 183.43386 DYNA INTERN> 75.14414 103.79036 0.00000 39.13018 31.61194 DYNA EXTERN> -155.10153 -497.28184 0.00000 -198.85390 0.00000 DYNA PRESS> 0.00000 -122.28924 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 -339.28140 257.57460 -596.85600 311.95532 DYNA PROP> 20.39329 -336.62353 264.17818 2.65787 589.85724 DYNA INTERN> 80.31740 101.38779 0.00000 41.78448 38.13654 DYNA EXTERN> -163.60581 -495.23777 0.00000 -199.63862 0.00000 DYNA PRESS> 0.00000 -393.23816 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 -339.13208 239.09262 -578.22470 289.57131 DYNA PROP> 21.07085 -336.71175 245.79596 2.42033 60.45586 DYNA INTERN> 78.36063 108.27231 0.00000 44.90942 31.95572 DYNA EXTERN> -142.13877 -500.44502 0.00000 -199.13898 0.00000 DYNA PRESS> 0.00000 -40.30391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.13208 239.09262 -578.22470 289.57131 DYNA PROP> 21.07085 -335.89200 245.79596 3.24008 60.45586 DYNA INTERN> 78.36063 108.27231 0.00000 44.90942 31.95572 DYNA EXTERN> -142.13877 -500.44502 0.00000 -199.13898 0.00000 DYNA PRESS> 0.00000 -40.30391 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 -339.03010 245.65357 -584.68368 297.51745 DYNA PROP> 20.71369 -336.58389 252.40297 2.44621 239.64849 DYNA INTERN> 80.75399 99.98682 0.00000 43.34473 42.83269 DYNA EXTERN> -166.51832 -487.15753 0.00000 -197.92605 0.00000 DYNA PRESS> 0.00000 -159.76566 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 -338.60209 244.25428 -582.85637 295.82273 DYNA PROP> 21.29989 -336.52970 251.24436 2.07239 77.97256 DYNA INTERN> 86.86428 105.93323 0.00000 36.99847 39.89782 DYNA EXTERN> -169.38972 -487.51589 0.00000 -195.64456 0.00000 DYNA PRESS> 0.00000 -51.98171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -338.86254 246.40694 -585.26948 298.42987 AVER PROP> 20.75762 -336.58852 253.22963 2.27403 263.19145 AVER INTERN> 79.21994 108.59456 0.00000 39.15801 36.43843 AVER EXTERN> -159.72105 -488.69695 0.00000 -200.26242 0.00000 AVER PRESS> 0.00000 -175.46097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 42.00000 0.36111 8.00400 8.23887 9.69385 FLUC PROP> 0.56665 0.11138 7.78785 0.36976 241.60460 FLUC INTERN> 6.04911 7.12078 0.00000 4.44195 3.97392 FLUC EXTERN> 7.17855 7.04374 0.00000 2.29455 0.00000 FLUC PRESS> 0.00000 161.06973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.69482293E-05 -4.69482293E-05 E AT STEP 0 : -336.56502 -336.56502 CORR. COEFFICIENT : -0.12168475 -0.12168475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.60209 244.25428 -582.85637 295.82273 DYNA PROP> 21.29989 -336.77117 251.24436 1.83092 77.97256 DYNA INTERN> 86.86428 105.93323 0.00000 36.99847 39.89782 DYNA EXTERN> -169.38972 -487.51589 0.00000 -195.64456 0.00000 DYNA PRESS> 0.00000 -51.98171 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 -339.59595 254.39710 -593.99305 308.10697 DYNA PROP> 19.93208 -336.45182 260.51501 3.14413 -489.92443 DYNA INTERN> 67.79757 105.37385 0.00000 40.79223 35.68250 DYNA EXTERN> -156.28603 -492.35190 0.00000 -195.00127 0.00000 DYNA PRESS> 0.00000 326.61629 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 -338.98331 245.13566 -584.11896 296.89019 DYNA PROP> 21.06033 -336.66294 252.05711 2.32037 736.52571 DYNA INTERN> 91.53435 112.13689 0.00000 32.58220 38.54991 DYNA EXTERN> -164.94209 -498.04711 0.00000 -195.93310 0.00000 DYNA PRESS> 0.00000 -491.01714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.98331 245.13566 -584.11896 296.89019 DYNA PROP> 21.06033 -334.92705 252.05711 4.05626 736.52571 DYNA INTERN> 91.53435 112.13689 0.00000 32.58220 38.54991 DYNA EXTERN> -164.94209 -498.04711 0.00000 -195.93310 0.00000 DYNA PRESS> 0.00000 -491.01714 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 -339.26305 237.12407 -576.38712 287.18714 DYNA PROP> 20.54290 -336.55264 243.74230 2.71042 289.21742 DYNA INTERN> 80.75498 116.09085 0.00000 37.51780 41.41610 DYNA EXTERN> -158.35029 -492.89705 0.00000 -200.91951 0.00000 DYNA PRESS> 0.00000 -192.81161 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 -339.02304 245.99377 -585.01681 297.92948 DYNA PROP> 20.55748 -336.65514 252.80573 2.36790 100.95423 DYNA INTERN> 69.96764 114.71902 0.00000 41.34241 45.42823 DYNA EXTERN> -153.91446 -500.16883 0.00000 -202.39082 0.00000 DYNA PRESS> 0.00000 -67.30282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.02304 245.99377 -585.01681 297.92948 DYNA PROP> 20.55748 -340.76869 252.80573 -1.74565 100.95423 DYNA INTERN> 69.96764 114.71902 0.00000 41.34241 45.42823 DYNA EXTERN> -153.91446 -500.16883 0.00000 -202.39082 0.00000 DYNA PRESS> 0.00000 -67.30282 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 -339.20716 240.65803 -579.86519 291.46722 DYNA PROP> 20.04045 -336.67095 247.34155 2.53621 62.76250 DYNA INTERN> 79.54209 107.25129 0.00000 41.83569 38.22932 DYNA EXTERN> -152.77288 -492.25400 0.00000 -201.69668 0.00000 DYNA PRESS> 0.00000 -41.84167 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 -338.66466 248.37334 -587.03801 300.81144 DYNA PROP> 20.50834 -336.77851 255.73601 1.88615 742.06960 DYNA INTERN> 78.51855 114.00774 0.00000 43.99792 36.01764 DYNA EXTERN> -164.77229 -487.77961 0.00000 -207.02795 0.00000 DYNA PRESS> 0.00000 -494.71307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -338.66466 248.37334 -587.03801 300.81144 DYNA PROP> 20.50834 -336.55671 255.73601 2.10796 742.06960 DYNA INTERN> 78.51855 114.00774 0.00000 43.99792 36.01764 DYNA EXTERN> -164.77229 -487.77961 0.00000 -207.02795 0.00000 DYNA PRESS> 0.00000 -494.71307 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 -338.89286 249.39818 -588.29104 302.05264 DYNA PROP> 20.63835 -336.47330 256.27461 2.41957 446.38502 DYNA INTERN> 75.56567 115.52457 0.00000 34.81259 30.77498 DYNA EXTERN> -158.58956 -485.41168 0.00000 -200.96762 0.00000 DYNA PRESS> 0.00000 -297.59001 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 -339.13456 257.31907 -596.45363 311.64584 DYNA PROP> 20.27864 -336.51988 263.83309 2.61468 217.97370 DYNA INTERN> 73.72276 105.84471 0.00000 31.23803 38.61806 DYNA EXTERN> -164.27453 -481.45335 0.00000 -200.14932 0.00000 DYNA PRESS> 0.00000 -145.31580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -339.13456 257.31907 -596.45363 311.64584 DYNA PROP> 20.27864 -339.06558 263.83309 0.06898 217.97370 DYNA INTERN> 73.72276 105.84471 0.00000 31.23803 38.61806 DYNA EXTERN> -164.27453 -481.45335 0.00000 -200.14932 0.00000 DYNA PRESS> 0.00000 -145.31580 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 -338.76108 255.19020 -593.95128 309.06751 DYNA PROP> 20.41109 -336.49278 261.86646 2.26830 -305.71757 DYNA INTERN> 74.88007 112.15804 0.00000 35.97872 37.31259 DYNA EXTERN> -159.59080 -497.14758 0.00000 -197.54232 0.00000 DYNA PRESS> 0.00000 203.81171 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 -338.82435 253.24571 -592.07006 306.71248 DYNA PROP> 20.32513 -336.64030 260.04858 2.18405 -45.32425 DYNA INTERN> 75.20790 105.17151 0.00000 36.89289 38.13232 DYNA EXTERN> -163.89942 -481.05388 0.00000 -202.52138 0.00000 DYNA PRESS> 0.00000 30.21616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -338.89872 247.06249 -585.96121 299.22383 AVER PROP> 20.74561 -336.60614 253.94095 2.29258 246.20588 AVER INTERN> 79.45389 109.50439 0.00000 38.12830 36.32633 AVER EXTERN> -158.02776 -491.07001 0.00000 -200.27636 0.00000 AVER PRESS> 0.00000 -164.13725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 44.00000 0.40944 8.91804 9.15857 10.80087 FLUC PROP> 0.67780 0.08851 8.66237 0.43472 290.34907 FLUC INTERN> 6.11353 6.66562 0.00000 4.28894 4.28821 FLUC EXTERN> 7.91125 6.32653 0.00000 3.08545 0.00000 FLUC PRESS> 0.00000 193.56605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.60466955E-05 3.60466955E-05 E AT STEP 0 : -336.62418 -336.62418 CORR. COEFFICIENT : 0.11756040 0.11756040 VELOCITIES HAVE BEEN SCALED - 0.99057 OLD TEMPERATURE - 306.7125 NEW TEMPERATURE - 300.9524 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 2.3611929 VELOCITY : 2.26508931E-14 1.61313465E-14 -1.44004019E-02 ANGULAR MOMENTUM : 47.188741 986.20878 8.05854766E-10 KINETIC ENERGY : 0.36468007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.70450 247.36555 -592.07006 299.59088 DYNA PROP> 20.32513 -342.43862 254.16702 2.26589 -46.03682 DYNA INTERN> 75.20790 105.17151 0.00000 36.89289 38.13232 DYNA EXTERN> -163.89942 -481.05388 0.00000 -202.52138 0.00000 DYNA PRESS> 0.00000 30.69121 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 -344.01974 227.44564 -571.46538 275.46534 DYNA PROP> 21.78057 -342.69245 234.87664 1.32729 -82.14715 DYNA INTERN> 78.27544 113.52798 0.00000 37.82798 32.60331 DYNA EXTERN> -151.61472 -480.33826 0.00000 -201.74711 0.00000 DYNA PRESS> 0.00000 54.76477 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 -344.82624 242.79831 -587.62456 294.05937 DYNA PROP> 20.55675 -342.55429 249.49063 2.27195 52.65632 DYNA INTERN> 76.21011 111.02524 0.00000 33.05592 35.96841 DYNA EXTERN> -146.36815 -495.02665 0.00000 -202.48945 0.00000 DYNA PRESS> 0.00000 -35.10421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.82624 242.79831 -587.62456 294.05937 DYNA PROP> 20.55675 -342.15360 249.49063 2.67264 52.65632 DYNA INTERN> 76.21011 111.02524 0.00000 33.05592 35.96841 DYNA EXTERN> -146.36815 -495.02665 0.00000 -202.48945 0.00000 DYNA PRESS> 0.00000 -35.10421 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 -344.96515 241.35951 -586.32466 292.31680 DYNA PROP> 20.17021 -342.62098 248.08995 2.34417 395.02339 DYNA INTERN> 75.65328 116.93937 0.00000 28.63619 41.02954 DYNA EXTERN> -154.01128 -494.58544 0.00000 -199.98632 0.00000 DYNA PRESS> 0.00000 -263.34892 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 -344.80239 251.52278 -596.32517 304.62580 DYNA PROP> 20.91455 -342.57671 258.39778 2.22568 617.18750 DYNA INTERN> 74.77852 114.52966 0.00000 34.64778 33.82128 DYNA EXTERN> -157.53180 -500.24944 0.00000 -196.32118 0.00000 DYNA PRESS> 0.00000 -411.45833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.80239 251.52278 -596.32517 304.62580 DYNA PROP> 20.91455 -343.94643 258.39778 0.85596 617.18750 DYNA INTERN> 74.77852 114.52966 0.00000 34.64778 33.82128 DYNA EXTERN> -157.53180 -500.24944 0.00000 -196.32118 0.00000 DYNA PRESS> 0.00000 -411.45833 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 -344.75534 245.92894 -590.68429 297.85096 DYNA PROP> 21.00158 -342.46812 252.94229 2.28722 369.11260 DYNA INTERN> 71.98407 121.37849 0.00000 36.95099 37.89097 DYNA EXTERN> -165.73888 -493.25520 0.00000 -199.89474 0.00000 DYNA PRESS> 0.00000 -246.07506 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 -344.72513 240.28928 -585.01441 291.02062 DYNA PROP> 20.70887 -342.50721 247.09088 2.21792 150.65155 DYNA INTERN> 80.83252 116.79464 0.00000 40.24625 31.38531 DYNA EXTERN> -165.06446 -493.14125 0.00000 -196.06742 0.00000 DYNA PRESS> 0.00000 -100.43437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.72513 240.28928 -585.01441 291.02062 DYNA PROP> 20.70887 -341.60067 247.09088 3.12446 150.65155 DYNA INTERN> 80.83252 116.79464 0.00000 40.24625 31.38531 DYNA EXTERN> -165.06446 -493.14125 0.00000 -196.06742 0.00000 DYNA PRESS> 0.00000 -100.43437 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 -344.71110 239.45453 -584.16563 290.00963 DYNA PROP> 20.65069 -342.52758 246.40397 2.18352 -43.28559 DYNA INTERN> 71.64409 119.34286 0.00000 33.62023 39.03986 DYNA EXTERN> -150.44687 -499.26724 0.00000 -198.09856 0.00000 DYNA PRESS> 0.00000 28.85706 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 -344.78074 243.87998 -588.66072 295.36941 DYNA PROP> 20.98516 -342.54810 250.76091 2.23264 477.98106 DYNA INTERN> 86.13800 106.49602 0.00000 32.49181 38.61397 DYNA EXTERN> -155.10892 -500.43114 0.00000 -196.86047 0.00000 DYNA PRESS> 0.00000 -318.65404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.78074 243.87998 -588.66072 295.36941 DYNA PROP> 20.98516 -341.45162 250.76091 3.32912 477.98106 DYNA INTERN> 86.13800 106.49602 0.00000 32.49181 38.61397 DYNA EXTERN> -155.10892 -500.43114 0.00000 -196.86047 0.00000 DYNA PRESS> 0.00000 -318.65404 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 -345.21710 249.35288 -594.56998 301.99778 DYNA PROP> 19.82503 -342.53975 255.73736 2.67735 439.43248 DYNA INTERN> 78.52156 107.22908 0.00000 30.93833 31.93485 DYNA EXTERN> -163.89973 -480.43877 0.00000 -198.85530 0.00000 DYNA PRESS> 0.00000 -292.95499 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 -345.30969 248.30003 -593.60972 300.72265 DYNA PROP> 19.71090 -342.60798 254.70789 2.70171 43.86882 DYNA INTERN> 73.16833 117.49080 0.00000 35.62890 33.25350 DYNA EXTERN> -165.86750 -485.70784 0.00000 -201.57593 0.00000 DYNA PRESS> 0.00000 -29.24588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -344.82407 243.24124 -588.06531 294.59581 AVER PROP> 20.43716 -342.56769 250.00836 2.25638 252.84080 AVER INTERN> 76.26102 110.76938 0.00000 35.66084 35.73725 AVER EXTERN> -158.77094 -488.72602 0.00000 -198.99684 0.00000 AVER PRESS> 0.00000 -168.56053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 46.00000 0.34611 8.69643 8.91736 10.53248 FLUC PROP> 0.60293 0.06754 8.50978 0.37227 274.90575 FLUC INTERN> 6.27740 7.03394 0.00000 3.99725 3.48414 FLUC EXTERN> 6.71890 7.35293 0.00000 2.73557 0.00000 FLUC PRESS> 0.00000 183.27050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.35835869E-05 7.35835869E-05 E AT STEP 0 : -342.60452 -342.60452 CORR. COEFFICIENT : 0.31448360 0.31448360 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -345.30969 248.30003 -593.60972 300.72265 DYNA PROP> 19.71090 -343.75183 254.70789 1.55787 43.86882 DYNA INTERN> 73.16833 117.49080 0.00000 35.62890 33.25350 DYNA EXTERN> -165.86750 -485.70784 0.00000 -201.57593 0.00000 DYNA PRESS> 0.00000 -29.24588 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 -345.38420 253.78441 -599.16861 307.36492 DYNA PROP> 19.47711 -342.61352 260.08231 2.77069 -31.24063 DYNA INTERN> 70.48044 101.88179 0.00000 30.50201 34.24001 DYNA EXTERN> -144.40789 -491.85769 0.00000 -200.00728 0.00000 DYNA PRESS> 0.00000 20.82708 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 -344.65782 240.36143 -585.01925 291.10800 DYNA PROP> 21.00196 -342.58559 247.37549 2.07224 498.02475 DYNA INTERN> 82.34047 111.97449 0.00000 32.88140 36.57240 DYNA EXTERN> -162.26615 -482.85594 0.00000 -203.66592 0.00000 DYNA PRESS> 0.00000 -332.01650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.65782 240.36143 -585.01925 291.10800 DYNA PROP> 21.00196 -341.55409 247.37549 3.10373 498.02475 DYNA INTERN> 82.34047 111.97449 0.00000 32.88140 36.57240 DYNA EXTERN> -162.26615 -482.85594 0.00000 -203.66592 0.00000 DYNA PRESS> 0.00000 -332.01650 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 -345.19187 250.77767 -595.96954 303.72338 DYNA PROP> 20.14161 -342.48313 257.01754 2.70873 201.97820 DYNA INTERN> 76.47290 103.81404 0.00000 34.61639 32.51505 DYNA EXTERN> -158.55698 -481.06000 0.00000 -203.77094 0.00000 DYNA PRESS> 0.00000 -134.65213 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 -344.78096 239.33458 -584.11554 289.86435 DYNA PROP> 20.55793 -342.60951 246.20199 2.17145 18.76419 DYNA INTERN> 71.06109 111.98773 0.00000 33.16496 44.97759 DYNA EXTERN> -155.18611 -490.75804 0.00000 -199.36277 0.00000 DYNA PRESS> 0.00000 -12.50946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.78096 239.33458 -584.11554 289.86435 DYNA PROP> 20.55793 -341.80184 246.20199 2.97912 18.76419 DYNA INTERN> 71.06109 111.98773 0.00000 33.16496 44.97759 DYNA EXTERN> -155.18611 -490.75804 0.00000 -199.36277 0.00000 DYNA PRESS> 0.00000 -12.50946 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 -345.12364 250.03383 -595.15747 302.82249 DYNA PROP> 20.14948 -342.57689 256.65750 2.54675 90.41084 DYNA INTERN> 67.09233 114.93529 0.00000 31.25436 30.33285 DYNA EXTERN> -153.00439 -480.74784 0.00000 -205.02007 0.00000 DYNA PRESS> 0.00000 -60.27389 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 -344.72547 238.06951 -582.79497 288.33219 DYNA PROP> 21.33642 -342.75309 245.48776 1.97237 -70.93738 DYNA INTERN> 76.25349 103.28500 0.00000 33.66506 40.88432 DYNA EXTERN> -136.98863 -497.91717 0.00000 -201.97705 0.00000 DYNA PRESS> 0.00000 47.29159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.72547 238.06951 -582.79497 288.33219 DYNA PROP> 21.33642 -341.05179 245.48776 3.67367 -70.93738 DYNA INTERN> 76.25349 103.28500 0.00000 33.66506 40.88432 DYNA EXTERN> -136.98863 -497.91717 0.00000 -201.97705 0.00000 DYNA PRESS> 0.00000 47.29159 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 -345.08870 248.49309 -593.58179 300.95647 DYNA PROP> 20.61471 -342.62990 255.29122 2.45880 84.00008 DYNA INTERN> 76.35634 111.85523 0.00000 30.19703 37.31847 DYNA EXTERN> -154.25666 -490.69901 0.00000 -204.35319 0.00000 DYNA PRESS> 0.00000 -56.00006 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 -344.71678 244.55404 -589.27082 296.18578 DYNA PROP> 20.50392 -342.83609 251.60256 1.88070 4.94474 DYNA INTERN> 72.65223 108.33138 0.00000 44.88762 37.28126 DYNA EXTERN> -157.00319 -488.33390 0.00000 -207.08623 0.00000 DYNA PRESS> 0.00000 -3.29649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -344.71678 244.55404 -589.27082 296.18578 DYNA PROP> 20.50392 -342.35572 251.60256 2.36106 4.94474 DYNA INTERN> 72.65223 108.33138 0.00000 44.88762 37.28126 DYNA EXTERN> -157.00319 -488.33390 0.00000 -207.08623 0.00000 DYNA PRESS> 0.00000 -3.29649 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 -344.68284 229.85585 -574.53869 278.38442 DYNA PROP> 20.79670 -342.79865 236.88946 1.88419 628.81379 DYNA INTERN> 77.85341 117.10253 0.00000 35.12490 38.64048 DYNA EXTERN> -163.65042 -471.74365 0.00000 -207.86593 0.00000 DYNA PRESS> 0.00000 -419.20919 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 -345.16319 248.69589 -593.85908 301.20209 DYNA PROP> 20.32758 -342.60016 255.14205 2.56302 355.63905 DYNA INTERN> 73.92328 107.79736 0.00000 31.62681 35.43158 DYNA EXTERN> -148.19049 -492.41281 0.00000 -202.03480 0.00000 DYNA PRESS> 0.00000 -237.09270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -344.92100 244.83461 -589.75561 296.52558 AVER PROP> 20.60288 -342.65233 251.64210 2.26868 265.04791 AVER INTERN> 76.89564 108.17978 0.00000 34.76051 36.43464 AVER EXTERN> -154.59768 -487.77450 0.00000 -203.65400 0.00000 AVER PRESS> 0.00000 -176.69861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 48.00000 0.32615 8.55865 8.76441 10.36560 FLUC PROP> 0.57575 0.08129 8.36749 0.34511 233.63229 FLUC INTERN> 5.76969 6.79044 0.00000 4.06104 3.80136 FLUC EXTERN> 7.12182 6.83495 0.00000 2.80326 0.00000 FLUC PRESS> 0.00000 155.75486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70457721E-04 -1.70457721E-04 E AT STEP 0 : -342.56702 -342.56702 CORR. COEFFICIENT : -0.60536157 -0.60536157 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -345.16319 248.69589 -593.85908 301.20209 DYNA PROP> 20.32758 -344.87687 255.14205 0.28632 355.63905 DYNA INTERN> 73.92328 107.79736 0.00000 31.62681 35.43158 DYNA EXTERN> -148.19049 -492.41281 0.00000 -202.03480 0.00000 DYNA PRESS> 0.00000 -237.09270 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 -344.54747 255.13019 -599.67765 308.99483 DYNA PROP> 20.96962 -342.55441 262.11454 1.99306 323.73475 DYNA INTERN> 86.40104 103.63675 0.00000 35.86492 34.90882 DYNA EXTERN> -167.83009 -488.46176 0.00000 -204.19733 0.00000 DYNA PRESS> 0.00000 -215.82317 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 -344.22032 245.29093 -589.51125 297.07825 DYNA PROP> 21.16595 -342.50527 252.50793 1.71505 109.06302 DYNA INTERN> 82.88833 109.82698 0.00000 42.37023 37.52549 DYNA EXTERN> -162.22525 -496.23519 0.00000 -203.66185 0.00000 DYNA PRESS> 0.00000 -72.70868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98528 OLD TEMPERATURE - 297.0782 NEW TEMPERATURE - 288.3947 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 0.23694466 VELOCITY : 4.29294235E-14 -4.38841009E-15 -5.12702468E-02 ANGULAR MOMENTUM : 327.57512 706.77182 -1.21631477E-09 KINETIC ENERGY : 4.6226778 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -356.74677 232.76448 -589.51125 281.90714 DYNA PROP> 21.16595 -354.34426 239.97965 2.40251 108.12077 DYNA INTERN> 82.88833 109.82698 0.00000 42.37023 37.52549 DYNA EXTERN> -162.22525 -496.23519 0.00000 -203.66185 0.00000 DYNA PRESS> 0.00000 -72.08051 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 -357.08319 237.71074 -594.79394 287.89768 DYNA PROP> 20.88056 -354.99492 244.43486 2.08828 564.52497 DYNA INTERN> 88.52715 99.09440 0.00000 43.32936 38.55942 DYNA EXTERN> -145.98898 -517.79534 0.00000 -200.51995 0.00000 DYNA PRESS> 0.00000 -376.34998 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 -357.31448 257.06114 -614.37561 311.33345 DYNA PROP> 20.65673 -355.17952 263.75690 2.13496 -109.84496 DYNA INTERN> 71.08386 108.97195 0.00000 42.75939 32.73926 DYNA EXTERN> -153.62322 -514.26385 0.00000 -202.04301 0.00000 DYNA PRESS> 0.00000 73.22997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -357.31448 257.06114 -614.37561 311.33345 DYNA PROP> 20.65673 -356.79514 263.75690 0.51933 -109.84496 DYNA INTERN> 71.08386 108.97195 0.00000 42.75939 32.73926 DYNA EXTERN> -153.62322 -514.26385 0.00000 -202.04301 0.00000 DYNA PRESS> 0.00000 73.22997 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 -357.10856 233.25635 -590.36491 282.50285 DYNA PROP> 21.14801 -355.20799 240.14272 1.90057 502.37127 DYNA INTERN> 76.24094 118.82758 0.00000 38.58907 43.02407 DYNA EXTERN> -162.70196 -504.20970 0.00000 -200.13490 0.00000 DYNA PRESS> 0.00000 -334.91418 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 -358.65264 267.63204 -626.28468 324.13614 DYNA PROP> 19.07566 -355.12056 273.19652 3.53209 -243.33572 DYNA INTERN> 69.47014 82.73234 0.00000 36.95686 35.05049 DYNA EXTERN> -155.92659 -494.23018 0.00000 -200.33774 0.00000 DYNA PRESS> 0.00000 162.22381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -358.65264 267.63204 -626.28468 324.13614 DYNA PROP> 19.07566 -358.42165 273.19652 0.23099 -243.33572 DYNA INTERN> 69.47014 82.73234 0.00000 36.95686 35.05049 DYNA EXTERN> -155.92659 -494.23018 0.00000 -200.33774 0.00000 DYNA PRESS> 0.00000 162.22381 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 -357.21916 245.44233 -602.66148 297.26161 DYNA PROP> 21.16251 -355.14598 252.34096 2.07318 401.74891 DYNA INTERN> 82.20372 97.94775 0.00000 37.31907 40.89637 DYNA EXTERN> -159.83208 -499.87857 0.00000 -201.31774 0.00000 DYNA PRESS> 0.00000 -267.83261 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 -357.52981 249.90536 -607.43517 302.66690 DYNA PROP> 20.37584 -354.90816 256.46830 2.62165 557.90843 DYNA INTERN> 87.95361 99.24668 0.00000 40.82016 26.92511 DYNA EXTERN> -177.25416 -485.32097 0.00000 -199.80559 0.00000 DYNA PRESS> 0.00000 -371.93895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -357.52981 249.90536 -607.43517 302.66690 DYNA PROP> 20.37584 -355.13229 256.46830 2.39752 557.90843 DYNA INTERN> 87.95361 99.24668 0.00000 40.82016 26.92511 DYNA EXTERN> -177.25416 -485.32097 0.00000 -199.80559 0.00000 DYNA PRESS> 0.00000 -371.93895 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 -357.74061 246.96677 -604.70738 299.10790 DYNA PROP> 20.26364 -355.07667 253.50948 2.66394 158.46894 DYNA INTERN> 76.43345 106.93458 0.00000 38.76668 31.89204 DYNA EXTERN> -159.98276 -496.56734 0.00000 -202.18402 0.00000 DYNA PRESS> 0.00000 -105.64596 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 -357.32337 251.15085 -608.47422 304.17535 DYNA PROP> 20.05706 -354.99044 257.78763 2.33293 -151.86274 DYNA INTERN> 68.26298 108.71837 0.00000 32.77701 43.05999 DYNA EXTERN> -168.42206 -490.84851 0.00000 -202.02201 0.00000 DYNA PRESS> 0.00000 101.24182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -354.82443 247.29362 -602.11805 299.50376 AVER PROP> 20.49238 -352.58604 254.00732 2.23839 241.07753 AVER INTERN> 76.95638 105.59199 0.00000 38.69912 36.60451 AVER EXTERN> -160.53412 -497.93672 0.00000 -201.49922 0.00000 AVER PRESS> 0.00000 -160.71835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 50.00000 5.04037 9.28097 9.75284 11.24043 FLUC PROP> 0.64461 5.02986 9.07845 0.40496 289.06900 FLUC INTERN> 6.48230 6.53315 0.00000 4.35703 3.98395 FLUC EXTERN> 7.70576 7.44098 0.00000 1.44811 0.00000 FLUC PRESS> 0.00000 192.71267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19969918E-02 -1.19969918E-02 E AT STEP 0 : -346.58154 -346.58154 CORR. COEFFICIENT : -0.68853504 -0.68853504 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -357.32337 251.15085 -608.47422 304.17535 DYNA PROP> 20.05706 -354.93282 257.78763 2.39054 -151.86274 DYNA INTERN> 68.26298 108.71837 0.00000 32.77701 43.05999 DYNA EXTERN> -168.42206 -490.84851 0.00000 -202.02201 0.00000 DYNA PRESS> 0.00000 101.24182 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 -356.90108 241.28337 -598.18445 292.22458 DYNA PROP> 21.35607 -355.16731 248.48938 1.73377 357.43275 DYNA INTERN> 77.99175 111.27299 0.00000 35.76247 38.31556 DYNA EXTERN> -161.84399 -489.86324 0.00000 -209.82000 0.00000 DYNA PRESS> 0.00000 -238.28850 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 -357.96070 242.72335 -600.68406 293.96859 DYNA PROP> 20.03839 -355.14421 248.79870 2.81649 632.45584 DYNA INTERN> 82.10548 97.19364 0.00000 34.65357 36.62285 DYNA EXTERN> -145.74894 -498.79811 0.00000 -206.71255 0.00000 DYNA PRESS> 0.00000 -421.63722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -357.96070 242.72335 -600.68406 293.96859 DYNA PROP> 20.03839 -356.22521 248.79870 1.73549 632.45584 DYNA INTERN> 82.10548 97.19364 0.00000 34.65357 36.62285 DYNA EXTERN> -145.74894 -498.79811 0.00000 -206.71255 0.00000 DYNA PRESS> 0.00000 -421.63722 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 -357.75136 242.82415 -600.57552 294.09067 DYNA PROP> 20.63860 -355.25359 249.46636 2.49777 211.54161 DYNA INTERN> 75.51367 107.87339 0.00000 39.70251 39.21744 DYNA EXTERN> -158.00362 -496.40436 0.00000 -208.47455 0.00000 DYNA PRESS> 0.00000 -141.02774 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 -358.13114 257.97190 -616.10305 312.43650 DYNA PROP> 19.86989 -354.98977 264.21798 3.14137 98.04584 DYNA INTERN> 71.50560 104.83133 0.00000 35.43181 34.21524 DYNA EXTERN> -159.20004 -498.19598 0.00000 -204.69101 0.00000 DYNA PRESS> 0.00000 -65.36389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -358.13114 257.97190 -616.10305 312.43650 DYNA PROP> 19.86989 -356.07511 264.21798 2.05603 98.04584 DYNA INTERN> 71.50560 104.83133 0.00000 35.43181 34.21524 DYNA EXTERN> -159.20004 -498.19598 0.00000 -204.69101 0.00000 DYNA PRESS> 0.00000 -65.36389 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 -357.96282 259.37763 -617.34045 314.13901 DYNA PROP> 19.88031 -355.07076 265.57860 2.89206 427.68469 DYNA INTERN> 75.46584 101.07861 0.00000 42.72935 37.42971 DYNA EXTERN> -176.97897 -489.38361 0.00000 -207.68138 0.00000 DYNA PRESS> 0.00000 -285.12313 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 -356.93439 247.46679 -604.40118 299.71348 DYNA PROP> 21.54299 -355.17791 254.59909 1.75649 -283.40714 DYNA INTERN> 90.63263 96.59797 0.00000 42.97310 33.22469 DYNA EXTERN> -164.47437 -497.38442 0.00000 -205.97078 0.00000 DYNA PRESS> 0.00000 188.93810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98689 OLD TEMPERATURE - 299.7135 NEW TEMPERATURE - 291.9080 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -1.6261382 VELOCITY : -2.23652301E-15 -6.66759039E-15 -6.43053366E-02 ANGULAR MOMENTUM : 42.164881 258.83145 -5.64934978E-10 KINETIC ENERGY : 7.2720497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -370.70850 233.69268 -604.40118 283.03130 DYNA PROP> 21.54299 -368.33101 240.82414 2.37749 -283.98930 DYNA INTERN> 90.63263 96.59797 0.00000 42.97310 33.22469 DYNA EXTERN> -164.47437 -497.38442 0.00000 -205.97078 0.00000 DYNA PRESS> 0.00000 189.32620 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 -371.16827 240.94669 -612.11496 291.81683 DYNA PROP> 20.37323 -368.97351 247.43519 2.19475 479.48380 DYNA INTERN> 82.54739 98.24500 0.00000 44.26771 36.54843 DYNA EXTERN> -162.19365 -503.22721 0.00000 -208.30262 0.00000 DYNA PRESS> 0.00000 -319.65587 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 -370.80902 237.92581 -608.73483 288.15815 DYNA PROP> 20.57957 -368.95087 244.78171 1.85815 501.43269 DYNA INTERN> 82.40710 116.00477 0.00000 33.03219 32.98081 DYNA EXTERN> -159.11974 -509.79630 0.00000 -204.24366 0.00000 DYNA PRESS> 0.00000 -334.28846 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> 25800 51.60000 -370.80902 237.92581 -608.73483 288.15815 DYNA PROP> 20.57957 -369.53463 244.78171 1.27439 501.43269 DYNA INTERN> 82.40710 116.00477 0.00000 33.03219 32.98081 DYNA EXTERN> -159.11974 -509.79630 0.00000 -204.24366 0.00000 DYNA PRESS> 0.00000 -334.28846 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 -370.66276 242.25120 -612.91396 293.39675 DYNA PROP> 20.89083 -369.05526 249.47075 1.60749 579.43885 DYNA INTERN> 79.66496 121.53938 0.00000 29.37297 41.31432 DYNA EXTERN> -168.46485 -509.03125 0.00000 -207.30949 0.00000 DYNA PRESS> 0.00000 -386.29257 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 -370.25589 233.18586 -603.44174 282.41748 DYNA PROP> 21.61888 -369.08952 240.65265 1.16637 4.91733 DYNA INTERN> 90.44961 110.36298 0.00000 30.86953 33.90535 DYNA EXTERN> -163.65770 -495.22690 0.00000 -210.14461 0.00000 DYNA PRESS> 0.00000 -3.27822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -362.91076 244.85691 -607.76767 296.55260 AVER PROP> 20.51054 -360.67913 251.55273 2.23162 250.26413 AVER INTERN> 78.05671 106.82530 0.00000 37.24691 35.71484 AVER EXTERN> -159.53485 -499.28350 0.00000 -206.79309 0.00000 AVER PRESS> 0.00000 -166.84275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 52.00000 6.78345 9.17672 9.89727 11.11416 FLUC PROP> 0.58154 6.80254 9.03408 0.35975 311.12312 FLUC INTERN> 5.86663 7.14729 0.00000 4.13892 3.97356 FLUC EXTERN> 6.63208 8.38061 0.00000 1.64960 0.00000 FLUC PRESS> 0.00000 207.41541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.00345766E-02 -2.00345766E-02 E AT STEP 0 : -350.65183 -350.65183 CORR. COEFFICIENT : -0.85019452 -0.85019452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -370.25589 233.18586 -603.44174 282.41748 DYNA PROP> 21.61888 -366.86990 240.65265 3.38599 4.91733 DYNA INTERN> 90.44961 110.36298 0.00000 30.86953 33.90535 DYNA EXTERN> -163.65770 -495.22690 0.00000 -210.14461 0.00000 DYNA PRESS> 0.00000 -3.27822 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 -371.40482 237.01018 -608.41500 287.04921 DYNA PROP> 20.05783 -369.26216 243.49318 2.14266 428.65948 DYNA INTERN> 85.69920 99.96278 0.00000 35.36179 31.20308 DYNA EXTERN> -158.46721 -490.63361 0.00000 -211.54104 0.00000 DYNA PRESS> 0.00000 -285.77299 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 -371.22079 248.74288 -619.96367 301.25899 DYNA PROP> 20.37578 -369.22113 255.36024 1.99965 382.52104 DYNA INTERN> 87.32704 102.09786 0.00000 29.67915 27.52854 DYNA EXTERN> -154.89389 -502.01935 0.00000 -209.68301 0.00000 DYNA PRESS> 0.00000 -255.01403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -371.22079 248.74288 -619.96367 301.25899 DYNA PROP> 20.37578 -369.44250 255.36024 1.77829 382.52104 DYNA INTERN> 87.32704 102.09786 0.00000 29.67915 27.52854 DYNA EXTERN> -154.89389 -502.01935 0.00000 -209.68301 0.00000 DYNA PRESS> 0.00000 -255.01403 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 -370.60102 223.61623 -594.21725 270.82745 DYNA PROP> 21.19890 -369.07839 230.71268 1.52263 208.25594 DYNA INTERN> 85.73231 110.90749 0.00000 39.26820 38.71751 DYNA EXTERN> -152.75433 -504.39672 0.00000 -211.69171 0.00000 DYNA PRESS> 0.00000 -138.83729 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 -371.54282 259.63386 -631.17668 314.44934 DYNA PROP> 19.31679 -368.99693 265.82411 2.54589 59.93831 DYNA INTERN> 70.61328 117.82238 0.00000 32.95547 26.80589 DYNA EXTERN> -153.57781 -516.98022 0.00000 -208.81568 0.00000 DYNA PRESS> 0.00000 -39.95887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -371.54282 259.63386 -631.17668 314.44934 DYNA PROP> 19.31679 -369.82990 265.82411 1.71292 59.93831 DYNA INTERN> 70.61328 117.82238 0.00000 32.95547 26.80589 DYNA EXTERN> -153.57781 -516.98022 0.00000 -208.81568 0.00000 DYNA PRESS> 0.00000 -39.95887 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 -371.27784 243.92200 -615.19984 295.42030 DYNA PROP> 19.99522 -368.97047 250.20041 2.30737 436.74632 DYNA INTERN> 73.17022 110.12802 0.00000 34.65322 47.75517 DYNA EXTERN> -166.68470 -505.81474 0.00000 -208.40703 0.00000 DYNA PRESS> 0.00000 -291.16422 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 -371.17406 246.60507 -617.77913 298.66984 DYNA PROP> 19.69612 -368.87163 252.96854 2.30242 -61.32577 DYNA INTERN> 76.11886 108.41904 0.00000 39.33015 37.29709 DYNA EXTERN> -175.25363 -497.02799 0.00000 -206.66263 0.00000 DYNA PRESS> 0.00000 40.88385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -371.17406 246.60507 -617.77913 298.66984 DYNA PROP> 19.69612 -366.34120 252.96854 4.83286 -61.32577 DYNA INTERN> 76.11886 108.41904 0.00000 39.33015 37.29709 DYNA EXTERN> -175.25363 -497.02799 0.00000 -206.66263 0.00000 DYNA PRESS> 0.00000 40.88385 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 -370.73862 242.02350 -612.76212 293.12097 DYNA PROP> 21.05272 -369.05283 248.91601 1.68579 722.96017 DYNA INTERN> 86.34689 114.46095 0.00000 29.91193 32.95129 DYNA EXTERN> -175.61908 -484.20272 0.00000 -216.61138 0.00000 DYNA PRESS> 0.00000 -481.97345 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 -370.89033 244.18369 -615.07402 295.73724 DYNA PROP> 20.93404 -369.07781 250.97891 1.81252 295.92996 DYNA INTERN> 84.18398 96.70759 0.00000 42.97837 34.00625 DYNA EXTERN> -167.85867 -485.01346 0.00000 -220.07808 0.00000 DYNA PRESS> 0.00000 -197.28664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -370.89033 244.18369 -615.07402 295.73724 DYNA PROP> 20.93404 -368.05300 250.97891 2.83732 295.92996 DYNA INTERN> 84.18398 96.70759 0.00000 42.97837 34.00625 DYNA EXTERN> -167.85867 -485.01346 0.00000 -220.07808 0.00000 DYNA PRESS> 0.00000 -197.28664 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 -371.36131 262.51807 -633.87938 317.94248 DYNA PROP> 20.27001 -369.12934 269.06396 2.23197 236.95067 DYNA INTERN> 72.41038 95.62266 0.00000 32.66611 39.12751 DYNA EXTERN> -160.47032 -494.14941 0.00000 -219.08631 0.00000 DYNA PRESS> 0.00000 -157.96711 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 -371.28271 247.41098 -618.69369 299.64589 DYNA PROP> 20.38398 -369.11129 253.81854 2.17142 163.64974 DYNA INTERN> 78.21632 106.95229 0.00000 37.35783 41.40725 DYNA EXTERN> -168.86023 -489.75790 0.00000 -224.00925 0.00000 DYNA PRESS> 0.00000 -109.09983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -371.21264 244.15559 -615.36822 295.70320 AVER PROP> 20.22524 -369.05199 250.63658 2.16065 233.83951 AVER INTERN> 77.61733 109.11367 0.00000 34.68952 36.08659 AVER EXTERN> -161.10780 -498.88495 0.00000 -212.88258 0.00000 AVER PRESS> 0.00000 -155.89301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 54.00000 0.33152 8.82873 9.00881 10.69271 FLUC PROP> 0.56120 0.09730 8.64124 0.34406 248.59419 FLUC INTERN> 5.92419 7.12662 0.00000 3.74522 4.58727 FLUC EXTERN> 8.09104 9.86033 0.00000 4.84348 0.00000 FLUC PRESS> 0.00000 165.72946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71168060E-04 1.71168060E-04 E AT STEP 0 : -369.13766 -369.13766 CORR. COEFFICIENT : 0.50783280 0.50783280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -371.28271 247.41098 -618.69369 299.64589 DYNA PROP> 20.38398 -369.39323 253.81854 1.88948 163.64974 DYNA INTERN> 78.21632 106.95229 0.00000 37.35783 41.40725 DYNA EXTERN> -168.86023 -489.75790 0.00000 -224.00925 0.00000 DYNA PRESS> 0.00000 -109.09983 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 -370.97101 241.34649 -612.31750 292.30103 DYNA PROP> 20.75270 -369.02647 248.08839 1.94455 29.99479 DYNA INTERN> 84.84554 110.50219 0.00000 28.66320 36.89422 DYNA EXTERN> -161.49179 -487.19930 0.00000 -224.53156 0.00000 DYNA PRESS> 0.00000 -19.99653 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 -371.03843 247.67844 -618.71687 299.96982 DYNA PROP> 20.84998 -369.14463 254.61854 1.89380 439.95850 DYNA INTERN> 82.35861 110.20265 0.00000 26.05911 32.04375 DYNA EXTERN> -166.23467 -474.02700 0.00000 -229.11932 0.00000 DYNA PRESS> 0.00000 -293.30567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99045 OLD TEMPERATURE - 299.9698 NEW TEMPERATURE - 294.2667 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -3.6096294 VELOCITY : 5.09384361E-15 1.31342326E-14 -6.59019562E-02 ANGULAR MOMENTUM : 62.614748 934.92656 -3.15626102E-10 KINETIC ENERGY : 7.6376442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -384.05604 234.66082 -618.71687 284.20384 DYNA PROP> 20.84998 -381.74226 241.59931 2.31378 439.35842 DYNA INTERN> 82.35861 110.20265 0.00000 26.05911 32.04375 DYNA EXTERN> -166.23467 -474.02700 0.00000 -229.11932 0.00000 DYNA PRESS> 0.00000 -292.90561 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 -383.99980 239.30196 -623.30176 289.82485 DYNA PROP> 21.22858 -382.35827 246.34072 1.64154 325.24542 DYNA INTERN> 81.47256 112.76877 0.00000 30.80194 32.72100 DYNA EXTERN> -157.48957 -498.10796 0.00000 -225.46851 0.00000 DYNA PRESS> 0.00000 -216.83028 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 -383.45483 231.34805 -614.80287 280.19166 DYNA PROP> 22.22400 -382.34888 238.74807 1.10595 70.33456 DYNA INTERN> 89.57600 105.12870 0.00000 31.19987 32.26771 DYNA EXTERN> -155.23414 -490.71059 0.00000 -227.03043 0.00000 DYNA PRESS> 0.00000 -46.88971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03616 OLD TEMPERATURE - 280.1917 NEW TEMPERATURE - 300.8208 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -3.6638974 VELOCITY : -6.53854922E-15 -8.11368490E-16 -1.40985167E-02 ANGULAR MOMENTUM : -46.958950 164.47316 -3.33594708E-10 KINETIC ENERGY : 0.34955028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -366.80043 248.00245 -614.80287 300.36224 DYNA PROP> 22.22400 -364.33094 255.40581 2.46948 72.15963 DYNA INTERN> 89.57600 105.12870 0.00000 31.19987 32.26771 DYNA EXTERN> -155.23414 -490.71059 0.00000 -227.03043 0.00000 DYNA PRESS> 0.00000 -48.10642 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 -367.31334 247.39602 -614.70937 299.62777 DYNA PROP> 21.42519 -365.45304 254.41158 1.86030 372.30596 DYNA INTERN> 91.09999 108.55517 0.00000 30.29112 34.36207 DYNA EXTERN> -148.67333 -507.07650 0.00000 -223.26788 0.00000 DYNA PRESS> 0.00000 -248.20398 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 -368.00614 264.95981 -632.96595 320.89974 DYNA PROP> 20.19002 -365.42932 271.53340 2.57682 297.45585 DYNA INTERN> 68.25440 104.05012 0.00000 30.41779 35.62043 DYNA EXTERN> -146.60774 -502.95216 0.00000 -221.74880 0.00000 DYNA PRESS> 0.00000 -198.30390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99028 OLD TEMPERATURE - 320.8997 NEW TEMPERATURE - 314.6906 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -3.7192688 VELOCITY : 6.18362285E-15 1.74900036E-15 -1.33370417E-02 ANGULAR MOMENTUM : -28.034405 151.50420 -2.36411229E-10 KINETIC ENERGY : 0.31281086 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -373.46682 259.49913 -632.96595 314.28616 DYNA PROP> 20.19002 -371.27575 266.07180 2.19107 296.93136 DYNA INTERN> 68.25440 104.05012 0.00000 30.41779 35.62043 DYNA EXTERN> -146.60774 -502.95216 0.00000 -221.74880 0.00000 DYNA PRESS> 0.00000 -197.95424 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 -373.52387 247.86391 -621.38778 300.19445 DYNA PROP> 20.17168 -370.87854 254.29935 2.64533 449.56882 DYNA INTERN> 81.53084 108.33525 0.00000 28.82746 38.81406 DYNA EXTERN> -156.00387 -497.17317 0.00000 -225.71835 0.00000 DYNA PRESS> 0.00000 -299.71254 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 -372.85064 237.08037 -609.93101 287.13422 DYNA PROP> 21.61248 -370.88690 244.19701 1.96374 728.21755 DYNA INTERN> 92.54926 107.69400 0.00000 30.44462 35.97734 DYNA EXTERN> -157.54067 -493.92611 0.00000 -225.12945 0.00000 DYNA PRESS> 0.00000 -485.47836 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> 27800 55.60000 -372.85064 237.08037 -609.93101 287.13422 DYNA PROP> 21.61248 -370.52954 244.19701 2.32109 728.21755 DYNA INTERN> 92.54926 107.69400 0.00000 30.44462 35.97734 DYNA EXTERN> -157.54067 -493.92611 0.00000 -225.12945 0.00000 DYNA PRESS> 0.00000 -485.47836 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 -373.26469 243.23561 -616.50029 294.58899 DYNA PROP> 20.86117 -370.82894 250.01429 2.43574 526.59935 DYNA INTERN> 84.56284 117.85920 0.00000 27.71834 28.65851 DYNA EXTERN> -158.50069 -490.16115 0.00000 -226.63735 0.00000 DYNA PRESS> 0.00000 -351.06623 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 -372.96286 252.98974 -625.95259 306.40247 DYNA PROP> 21.42603 -370.86776 259.91080 2.09510 353.68509 DYNA INTERN> 81.82748 100.00613 0.00000 30.44124 37.83515 DYNA EXTERN> -164.68034 -480.22821 0.00000 -231.15404 0.00000 DYNA PRESS> 0.00000 -235.79006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -373.92085 246.04823 -619.96908 297.99543 AVER PROP> 20.70588 -371.69760 252.71602 2.22326 232.82922 AVER INTERN> 80.05900 108.25595 0.00000 31.13932 35.92509 AVER EXTERN> -157.44993 -492.27947 0.00000 -225.61905 0.00000 AVER PRESS> 0.00000 -155.21948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 56.00000 5.64918 9.39436 8.94660 11.37776 FLUC PROP> 0.68920 5.66240 9.19879 0.40436 274.02219 FLUC INTERN> 6.27052 7.74364 0.00000 3.83328 4.58460 FLUC EXTERN> 6.74267 8.11613 0.00000 2.13330 0.00000 FLUC PRESS> 0.00000 182.68146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.72286428E-03 3.72286428E-03 E AT STEP 0 : -373.56089 -373.56089 CORR. COEFFICIENT : 0.18979538 0.18979538 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -372.96286 252.98974 -625.95259 306.40247 DYNA PROP> 21.42603 -368.25324 259.91080 4.70962 353.68509 DYNA INTERN> 81.82748 100.00613 0.00000 30.44124 37.83515 DYNA EXTERN> -164.68034 -480.22821 0.00000 -231.15404 0.00000 DYNA PRESS> 0.00000 -235.79006 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 -373.18096 245.12185 -618.30282 296.87347 DYNA PROP> 20.71213 -370.79073 251.68688 2.39023 -264.58185 DYNA INTERN> 79.12769 111.29414 0.00000 31.59092 34.21369 DYNA EXTERN> -151.18452 -495.59516 0.00000 -227.74959 0.00000 DYNA PRESS> 0.00000 176.38790 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 -372.33198 224.04498 -596.37696 271.34672 DYNA PROP> 21.80804 -370.96798 231.41180 1.36400 29.83626 DYNA INTERN> 77.41293 113.27477 0.00000 39.56276 38.42676 DYNA EXTERN> -149.88582 -483.68620 0.00000 -231.48215 0.00000 DYNA PRESS> 0.00000 -19.89084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -372.33198 224.04498 -596.37696 271.34672 DYNA PROP> 21.80804 -372.50368 231.41180 -0.17169 29.83626 DYNA INTERN> 77.41293 113.27477 0.00000 39.56276 38.42676 DYNA EXTERN> -149.88582 -483.68620 0.00000 -231.48215 0.00000 DYNA PRESS> 0.00000 -19.89084 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 -373.18266 249.04841 -622.23106 301.62902 DYNA PROP> 20.09335 -370.81881 255.60054 2.36385 393.78056 DYNA INTERN> 78.34332 99.25812 0.00000 35.63365 39.93595 DYNA EXTERN> -153.73242 -487.12634 0.00000 -234.54334 0.00000 DYNA PRESS> 0.00000 -262.52037 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 -372.96092 260.00209 -632.96301 314.89532 DYNA PROP> 20.81813 -370.93019 266.87154 2.03073 366.98114 DYNA INTERN> 71.90368 117.55381 0.00000 29.65684 36.41647 DYNA EXTERN> -163.60308 -486.99111 0.00000 -237.89962 0.00000 DYNA PRESS> 0.00000 -244.65410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -372.96092 260.00209 -632.96301 314.89532 DYNA PROP> 20.81813 -371.35779 266.87154 1.60313 366.98114 DYNA INTERN> 71.90368 117.55381 0.00000 29.65684 36.41647 DYNA EXTERN> -163.60308 -486.99111 0.00000 -237.89962 0.00000 DYNA PRESS> 0.00000 -244.65410 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 -373.29706 255.30903 -628.60610 309.21143 DYNA PROP> 19.96305 -370.89098 261.96402 2.40608 732.45631 DYNA INTERN> 78.18710 106.06351 0.00000 30.83224 44.17698 DYNA EXTERN> -153.27592 -496.74901 0.00000 -237.84099 0.00000 DYNA PRESS> 0.00000 -488.30421 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 -372.85693 258.84332 -631.70024 313.49189 DYNA PROP> 20.94898 -370.91740 266.00003 1.93953 561.51326 DYNA INTERN> 79.64804 105.59879 0.00000 34.97663 37.20866 DYNA EXTERN> -160.28889 -489.81887 0.00000 -239.02459 0.00000 DYNA PRESS> 0.00000 -374.34218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98121 OLD TEMPERATURE - 313.4919 NEW TEMPERATURE - 301.8203 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -5.1570751 VELOCITY : 3.48551880E-14 -1.17480501E-14 -7.42933626E-02 ANGULAR MOMENTUM : -23.086570 892.56135 -4.50110501E-10 KINETIC ENERGY : 9.7065040 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.80130 238.89894 -631.70024 289.33674 DYNA PROP> 20.94898 -390.41574 246.05370 2.38556 560.49060 DYNA INTERN> 79.64804 105.59879 0.00000 34.97663 37.20866 DYNA EXTERN> -160.28889 -489.81887 0.00000 -239.02459 0.00000 DYNA PRESS> 0.00000 -373.66040 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 -392.74871 231.06087 -623.80958 279.84384 DYNA PROP> 21.21464 -390.97469 238.29608 1.77402 328.48012 DYNA INTERN> 78.25057 110.87434 0.00000 33.08197 37.97437 DYNA EXTERN> -162.20334 -483.64448 0.00000 -238.14301 0.00000 DYNA PRESS> 0.00000 -218.98675 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 -392.77380 241.28663 -634.06043 292.22854 DYNA PROP> 21.32830 -390.92835 248.54276 1.84545 416.64650 DYNA INTERN> 81.35906 100.09409 0.00000 39.84084 36.70014 DYNA EXTERN> -157.38825 -494.72110 0.00000 -239.94521 0.00000 DYNA PRESS> 0.00000 -277.76433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03466 OLD TEMPERATURE - 292.2285 NEW TEMPERATURE - 312.8377 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -5.2272659 VELOCITY : -5.37705237E-15 -3.88966974E-15 -1.81824293E-02 ANGULAR MOMENTUM : -30.423337 311.28120 6.17107878E-11 KINETIC ENERGY : 0.58138875 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -376.41737 257.64306 -634.06043 312.03824 DYNA PROP> 21.32830 -373.99969 264.90349 2.41768 418.77758 DYNA INTERN> 81.35906 100.09409 0.00000 39.84084 36.70014 DYNA EXTERN> -157.38825 -494.72110 0.00000 -239.94521 0.00000 DYNA PRESS> 0.00000 -279.18505 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 -376.50120 258.52363 -635.02483 313.10471 DYNA PROP> 20.65894 -373.97851 265.41714 2.52269 -128.31156 DYNA INTERN> 78.73571 111.19090 0.00000 31.89243 31.40555 DYNA EXTERN> -160.23322 -493.53223 0.00000 -234.48397 0.00000 DYNA PRESS> 0.00000 85.54104 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 -375.97321 248.68646 -624.65967 301.19066 DYNA PROP> 21.24249 -374.00188 256.14804 1.97133 -208.72490 DYNA INTERN> 75.95685 105.61344 0.00000 39.75019 42.74721 DYNA EXTERN> -155.07369 -496.73822 0.00000 -236.91545 0.00000 DYNA PRESS> 0.00000 139.14993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -377.75474 246.41119 -624.16592 298.43502 AVER PROP> 20.83314 -375.49157 253.20627 2.26317 253.91794 AVER INTERN> 79.15667 107.61964 0.00000 35.05843 38.44146 AVER EXTERN> -159.79346 -489.06649 0.00000 -235.58217 0.00000 AVER PRESS> 0.00000 -169.27863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 58.00000 7.82627 9.16127 9.75404 11.09546 FLUC PROP> 0.67550 7.81130 8.96893 0.40849 268.73531 FLUC INTERN> 6.43498 6.59006 0.00000 3.88408 4.30884 FLUC EXTERN> 7.13901 6.12544 0.00000 3.18516 0.00000 FLUC PRESS> 0.00000 179.15687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.26360718E-02 -1.26360718E-02 E AT STEP 0 : -369.16721 -369.16721 CORR. COEFFICIENT : -0.46697970 -0.46697970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -375.97321 248.68646 -624.65967 301.19066 DYNA PROP> 21.24249 -375.52240 256.14804 0.45081 -208.72490 DYNA INTERN> 75.95685 105.61344 0.00000 39.75019 42.74721 DYNA EXTERN> -155.07369 -496.73822 0.00000 -236.91545 0.00000 DYNA PRESS> 0.00000 139.14993 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 -376.17434 253.65660 -629.83095 307.21013 DYNA PROP> 21.33076 -374.01182 260.91032 2.16253 420.70555 DYNA INTERN> 81.70263 119.66198 0.00000 32.60182 36.08290 DYNA EXTERN> -158.67910 -499.06934 0.00000 -242.13183 0.00000 DYNA PRESS> 0.00000 -280.47037 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 -375.85907 229.79613 -605.65520 278.31209 DYNA PROP> 21.98555 -374.04935 237.28861 1.80973 485.21791 DYNA INTERN> 97.13457 101.49772 0.00000 36.93169 39.68149 DYNA EXTERN> -157.64875 -476.61526 0.00000 -246.63667 0.00000 DYNA PRESS> 0.00000 -323.47861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98913 OLD TEMPERATURE - 278.3121 NEW TEMPERATURE - 272.2970 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -5.5160181 VELOCITY : 6.42254474E-16 2.43183273E-16 -3.42529544E-02 ANGULAR MOMENTUM : -13.617040 554.29034 -5.89604628E-11 KINETIC ENERGY : 2.0632834 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -383.12796 222.52724 -605.65520 269.50855 DYNA PROP> 21.98555 -380.62811 230.01869 2.49985 484.62892 DYNA INTERN> 97.13457 101.49772 0.00000 36.93169 39.68149 DYNA EXTERN> -157.64875 -476.61526 0.00000 -246.63667 0.00000 DYNA PRESS> 0.00000 -323.08595 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 -383.39916 240.87856 -624.27772 291.73431 DYNA PROP> 21.87328 -381.59996 248.31005 1.79919 296.52055 DYNA INTERN> 87.34333 100.16458 0.00000 32.82060 39.02652 DYNA EXTERN> -163.99267 -473.09323 0.00000 -246.54686 0.00000 DYNA PRESS> 0.00000 -197.68037 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 -383.22426 239.36243 -622.58670 289.89809 DYNA PROP> 22.26795 -381.61578 247.07661 1.60849 589.72500 DYNA INTERN> 95.87071 100.01617 0.00000 35.53055 37.80291 DYNA EXTERN> -164.43753 -478.86420 0.00000 -248.50531 0.00000 DYNA PRESS> 0.00000 -393.15000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -383.22426 239.36243 -622.58670 289.89809 DYNA PROP> 22.26795 -378.42791 247.07661 4.79635 589.72500 DYNA INTERN> 95.87071 100.01617 0.00000 35.53055 37.80291 DYNA EXTERN> -164.43753 -478.86420 0.00000 -248.50531 0.00000 DYNA PRESS> 0.00000 -393.15000 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 -384.37462 257.36551 -641.74013 311.70209 DYNA PROP> 20.35477 -381.52151 264.01652 2.85310 48.29273 DYNA INTERN> 75.97516 109.60664 0.00000 33.08002 31.13343 DYNA EXTERN> -161.32947 -482.88329 0.00000 -247.32262 0.00000 DYNA PRESS> 0.00000 -32.19515 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 -383.99275 250.40464 -634.39739 303.27160 DYNA PROP> 21.61702 -381.54105 257.36287 2.45170 866.67168 DYNA INTERN> 84.85412 106.98284 0.00000 37.12382 37.47875 DYNA EXTERN> -170.01844 -482.14920 0.00000 -248.66929 0.00000 DYNA PRESS> 0.00000 -577.78112 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> 29600 59.20000 -383.99275 250.40464 -634.39739 303.27160 DYNA PROP> 21.61702 -381.11957 257.36287 2.87318 866.67168 DYNA INTERN> 84.85412 106.98284 0.00000 37.12382 37.47875 DYNA EXTERN> -170.01844 -482.14920 0.00000 -248.66929 0.00000 DYNA PRESS> 0.00000 -577.78112 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 -384.29161 264.68595 -648.97756 320.56806 DYNA PROP> 19.54235 -381.34377 270.97159 2.94784 92.88221 DYNA INTERN> 73.89235 96.94986 0.00000 34.84735 33.56186 DYNA EXTERN> -157.68680 -481.07337 0.00000 -249.46881 0.00000 DYNA PRESS> 0.00000 -61.92147 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 -382.96000 231.83849 -614.79849 280.78564 DYNA PROP> 21.45760 -381.40986 239.37893 1.55014 309.80324 DYNA INTERN> 85.41794 123.61236 0.00000 38.15795 31.56260 DYNA EXTERN> -160.46141 -483.05443 0.00000 -250.03350 0.00000 DYNA PRESS> 0.00000 -206.53549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -382.96000 231.83849 -614.79849 280.78564 DYNA PROP> 21.45760 -378.86003 239.37893 4.09997 309.80324 DYNA INTERN> 85.41794 123.61236 0.00000 38.15795 31.56260 DYNA EXTERN> -160.46141 -483.05443 0.00000 -250.03350 0.00000 DYNA PRESS> 0.00000 -206.53549 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 -383.60149 257.21804 -640.81953 311.52348 DYNA PROP> 20.38091 -381.39152 263.93609 2.20996 228.80281 DYNA INTERN> 78.16667 106.76588 0.00000 34.68135 35.70939 DYNA EXTERN> -162.91834 -484.88526 0.00000 -248.33922 0.00000 DYNA PRESS> 0.00000 -152.53521 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 -383.22090 253.44762 -636.66851 306.95702 DYNA PROP> 20.87720 -381.33806 260.32769 1.88284 318.40657 DYNA INTERN> 75.92270 111.63703 0.00000 38.79062 39.99771 DYNA EXTERN> -165.17539 -490.91144 0.00000 -246.92975 0.00000 DYNA PRESS> 0.00000 -212.27105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -382.30002 247.62802 -629.92804 299.90875 AVER PROP> 21.02942 -379.97907 254.58820 2.32095 232.84433 AVER INTERN> 81.17069 107.77402 0.00000 36.69159 37.53654 AVER EXTERN> -160.68046 -485.54225 0.00000 -246.87816 0.00000 AVER PRESS> 0.00000 -155.22955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 60.00000 2.97507 8.59982 8.82035 10.41546 FLUC PROP> 0.59844 2.96964 8.38064 0.36567 247.26464 FLUC INTERN> 6.15173 7.23125 0.00000 3.68701 3.88896 FLUC EXTERN> 6.65226 7.21722 0.00000 3.31560 0.00000 FLUC PRESS> 0.00000 164.84310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.96633621E-03 -6.96633621E-03 E AT STEP 0 : -376.49242 -376.49242 CORR. COEFFICIENT : -0.67718843 -0.67718843 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -383.22090 253.44762 -636.66851 306.95702 DYNA PROP> 20.87720 -380.86510 260.32769 2.35580 318.40657 DYNA INTERN> 75.92270 111.63703 0.00000 38.79062 39.99771 DYNA EXTERN> -165.17539 -490.91144 0.00000 -246.92975 0.00000 DYNA PRESS> 0.00000 -212.27105 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 -384.36782 257.78104 -642.14885 312.20534 DYNA PROP> 19.55879 -381.38963 263.95526 2.97818 99.79151 DYNA INTERN> 68.08563 114.63253 0.00000 33.52113 36.19690 DYNA EXTERN> -170.14327 -471.77858 0.00000 -252.66319 0.00000 DYNA PRESS> 0.00000 -66.52767 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 -383.81832 253.93370 -637.75202 307.54573 DYNA PROP> 21.10953 -381.38811 260.78986 2.43021 769.72409 DYNA INTERN> 82.24368 113.13987 0.00000 39.51926 35.08383 DYNA EXTERN> -165.80037 -485.98540 0.00000 -255.95289 0.00000 DYNA PRESS> 0.00000 -513.14939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98418 OLD TEMPERATURE - 307.5457 NEW TEMPERATURE - 297.8948 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -6.7359074 VELOCITY : 2.26853630E-14 6.03703107E-15 -5.31625052E-02 ANGULAR MOMENTUM : -194.61413 1261.0172 -8.21145115E-10 KINETIC ENERGY : 4.9701979 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.13039 239.62163 -637.75202 290.21200 DYNA PROP> 21.10953 -395.84339 246.47564 2.28700 768.74453 DYNA INTERN> 82.24368 113.13987 0.00000 39.51926 35.08383 DYNA EXTERN> -165.80037 -485.98540 0.00000 -255.95289 0.00000 DYNA PRESS> 0.00000 -512.49635 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 -398.30181 250.47469 -648.77650 303.35644 DYNA PROP> 20.63466 -395.84226 257.22002 2.45955 28.85938 DYNA INTERN> 76.94348 103.18484 0.00000 34.02071 40.64222 DYNA EXTERN> -164.35735 -484.49735 0.00000 -254.71305 0.00000 DYNA PRESS> 0.00000 -19.23959 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 -398.33388 240.28599 -638.61986 291.01663 DYNA PROP> 21.19373 -395.84236 247.17131 2.49152 -43.68142 DYNA INTERN> 78.17735 98.64392 0.00000 39.51228 40.56819 DYNA EXTERN> -158.48604 -481.20733 0.00000 -255.82823 0.00000 DYNA PRESS> 0.00000 29.12095 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> 30400 60.80000 -398.33388 240.28599 -638.61986 291.01663 DYNA PROP> 21.19373 -396.66337 247.17131 1.67051 -43.68142 DYNA INTERN> 78.17735 98.64392 0.00000 39.51228 40.56819 DYNA EXTERN> -158.48604 -481.20733 0.00000 -255.82823 0.00000 DYNA PRESS> 0.00000 29.12095 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 -398.76678 253.62441 -652.39119 307.17114 DYNA PROP> 20.83325 -395.95488 260.18245 2.81190 518.21224 DYNA INTERN> 85.28552 97.64590 0.00000 34.96034 37.26042 DYNA EXTERN> -169.65440 -480.92808 0.00000 -256.96089 0.00000 DYNA PRESS> 0.00000 -345.47483 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 -397.06962 241.12782 -638.19744 292.03619 DYNA PROP> 22.68157 -396.08548 249.13199 0.98415 369.02226 DYNA INTERN> 88.47480 113.51069 0.00000 36.65182 33.74677 DYNA EXTERN> -170.37422 -480.15977 0.00000 -260.04753 0.00000 DYNA PRESS> 0.00000 -246.01484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.06962 241.12782 -638.19744 292.03619 DYNA PROP> 22.68157 -391.85923 249.13199 5.21039 369.02226 DYNA INTERN> 88.47480 113.51069 0.00000 36.65182 33.74677 DYNA EXTERN> -170.37422 -480.15977 0.00000 -260.04753 0.00000 DYNA PRESS> 0.00000 -246.01484 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 -398.36394 243.42798 -641.79192 294.82198 DYNA PROP> 20.61443 -395.96682 250.00244 2.39712 322.39250 DYNA INTERN> 77.63423 106.43160 0.00000 31.88690 40.16491 DYNA EXTERN> -156.82320 -482.10341 0.00000 -258.98294 0.00000 DYNA PRESS> 0.00000 -214.92833 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 -397.53135 233.22363 -630.75498 282.46322 DYNA PROP> 21.57822 -395.96274 240.53311 1.56861 -242.42289 DYNA INTERN> 85.55810 111.60478 0.00000 32.80416 41.75792 DYNA EXTERN> -161.19288 -481.18749 0.00000 -260.09958 0.00000 DYNA PRESS> 0.00000 161.61526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.53135 233.22363 -630.75498 282.46322 DYNA PROP> 21.57822 -395.24583 240.53311 2.28552 -242.42289 DYNA INTERN> 85.55810 111.60478 0.00000 32.80416 41.75792 DYNA EXTERN> -161.19288 -481.18749 0.00000 -260.09958 0.00000 DYNA PRESS> 0.00000 161.61526 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 -397.95380 248.26344 -646.21725 300.67834 DYNA PROP> 20.99454 -395.84270 255.09076 2.11110 -14.81127 DYNA INTERN> 87.12361 105.57260 0.00000 26.43122 36.20522 DYNA EXTERN> -160.59073 -478.70319 0.00000 -262.25599 0.00000 DYNA PRESS> 0.00000 9.87418 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 -397.61950 235.35677 -632.97627 285.04673 DYNA PROP> 21.73133 -395.93199 242.60612 1.68750 439.67855 DYNA INTERN> 87.72165 107.05547 0.00000 31.17310 35.90098 DYNA EXTERN> -154.01184 -474.46660 0.00000 -266.34904 0.00000 DYNA PRESS> 0.00000 -293.11903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.27449 247.19276 -642.46726 299.38161 AVER PROP> 20.94252 -392.99429 254.03238 2.28021 233.25258 AVER INTERN> 79.48506 107.70858 0.00000 34.48184 38.31309 AVER EXTERN> -162.24332 -483.02674 0.00000 -257.18577 0.00000 AVER PRESS> 0.00000 -155.50172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 62.00000 5.80644 8.61203 9.30392 10.43025 FLUC PROP> 0.71166 5.78778 8.35038 0.45853 308.35996 FLUC INTERN> 6.79901 7.37635 0.00000 2.97643 4.58149 FLUC EXTERN> 7.55553 7.74410 0.00000 4.36382 0.00000 FLUC PRESS> 0.00000 205.57331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38993794E-02 -1.38993794E-02 E AT STEP 0 : -386.03765 -386.03765 CORR. COEFFICIENT : -0.69325423 -0.69325423 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.61950 235.35677 -632.97627 285.04673 DYNA PROP> 21.73133 -393.84488 242.60612 3.77462 439.67855 DYNA INTERN> 87.72165 107.05547 0.00000 31.17310 35.90098 DYNA EXTERN> -154.01184 -474.46660 0.00000 -266.34904 0.00000 DYNA PRESS> 0.00000 -293.11903 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 -398.36684 240.18381 -638.55065 290.89288 DYNA PROP> 20.69410 -395.88663 246.77104 2.48022 -197.52500 DYNA INTERN> 75.26848 115.37219 0.00000 33.19922 39.48394 DYNA EXTERN> -159.24471 -476.49536 0.00000 -266.13441 0.00000 DYNA PRESS> 0.00000 131.68333 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 -397.87341 239.09455 -636.96796 289.57365 DYNA PROP> 21.42223 -395.99267 246.13299 1.88074 153.31958 DYNA INTERN> 84.70009 104.03935 0.00000 36.62130 37.29971 DYNA EXTERN> -169.24989 -458.99231 0.00000 -271.38620 0.00000 DYNA PRESS> 0.00000 -102.21306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.87341 239.09455 -636.96796 289.57365 DYNA PROP> 21.42223 -396.41735 246.13299 1.45605 153.31958 DYNA INTERN> 84.70009 104.03935 0.00000 36.62130 37.29971 DYNA EXTERN> -169.24989 -458.99231 0.00000 -271.38620 0.00000 DYNA PRESS> 0.00000 -102.21306 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 -398.26956 246.47043 -644.73999 298.50677 DYNA PROP> 20.81509 -395.94413 253.13911 2.32543 117.93980 DYNA INTERN> 77.93704 102.77295 0.00000 29.57643 42.92024 DYNA EXTERN> -163.54573 -464.57160 0.00000 -269.82932 0.00000 DYNA PRESS> 0.00000 -78.62653 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 -397.85782 250.19137 -648.04919 303.01330 DYNA PROP> 21.50225 -395.88201 257.22954 1.97581 45.68016 DYNA INTERN> 84.76327 100.76864 0.00000 38.69785 32.31856 DYNA EXTERN> -163.21588 -472.26082 0.00000 -269.12081 0.00000 DYNA PRESS> 0.00000 -30.45344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.85782 250.19137 -648.04919 303.01330 DYNA PROP> 21.50225 -390.39811 257.22954 7.45971 45.68016 DYNA INTERN> 84.76327 100.76864 0.00000 38.69785 32.31856 DYNA EXTERN> -163.21588 -472.26082 0.00000 -269.12081 0.00000 DYNA PRESS> 0.00000 -30.45344 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 -397.92827 241.62935 -639.55762 292.64361 DYNA PROP> 20.83947 -395.79487 248.53857 2.13340 17.38050 DYNA INTERN> 73.08137 111.75193 0.00000 38.42127 35.03771 DYNA EXTERN> -153.70657 -475.38939 0.00000 -268.75394 0.00000 DYNA PRESS> 0.00000 -11.58700 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 -398.35276 238.85827 -637.21103 289.28749 DYNA PROP> 20.91032 -395.67722 245.57031 2.67553 458.76171 DYNA INTERN> 76.68104 112.93555 0.00000 37.86846 39.33249 DYNA EXTERN> -162.92985 -474.47330 0.00000 -266.62542 0.00000 DYNA PRESS> 0.00000 -305.84114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.35276 238.85827 -637.21103 289.28749 DYNA PROP> 20.91032 -398.02543 245.57031 0.32733 458.76171 DYNA INTERN> 76.68104 112.93555 0.00000 37.86846 39.33249 DYNA EXTERN> -162.92985 -474.47330 0.00000 -266.62542 0.00000 DYNA PRESS> 0.00000 -305.84114 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 -397.45427 239.10800 -636.56227 289.58994 DYNA PROP> 21.78306 -395.56160 246.35024 1.89266 260.02317 DYNA INTERN> 85.01584 103.90705 0.00000 33.69526 30.63962 DYNA EXTERN> -153.07186 -471.35630 0.00000 -265.39188 0.00000 DYNA PRESS> 0.00000 -173.34878 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 -398.02010 238.92769 -636.94779 289.37156 DYNA PROP> 20.86718 -395.61293 245.93257 2.40718 251.14319 DYNA INTERN> 81.58366 109.62482 0.00000 35.73822 36.08133 DYNA EXTERN> -154.53425 -477.31531 0.00000 -268.12626 0.00000 DYNA PRESS> 0.00000 -167.42879 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> 31800 63.60000 -398.02010 238.92769 -636.94779 289.37156 DYNA PROP> 20.86718 -394.46186 245.93257 3.55825 251.14319 DYNA INTERN> 81.58366 109.62482 0.00000 35.73822 36.08133 DYNA EXTERN> -154.53425 -477.31531 0.00000 -268.12626 0.00000 DYNA PRESS> 0.00000 -167.42879 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 -397.77657 233.25602 -631.03258 282.50245 DYNA PROP> 21.74277 -395.72484 240.54754 2.05173 365.75160 DYNA INTERN> 81.12314 109.77020 0.00000 42.80058 42.12964 DYNA EXTERN> -165.03576 -470.64668 0.00000 -271.17369 0.00000 DYNA PRESS> 0.00000 -243.83440 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 -397.94496 244.01199 -641.95695 295.52928 DYNA PROP> 21.26491 -395.68903 251.18895 2.25593 -71.76479 DYNA INTERN> 82.97547 110.12912 0.00000 34.07650 31.20217 DYNA EXTERN> -163.53295 -466.59762 0.00000 -270.20965 0.00000 DYNA PRESS> 0.00000 47.84319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.09644 244.12635 -642.22279 295.66779 AVER PROP> 21.01281 -395.80446 251.00464 2.29199 245.84766 AVER INTERN> 79.30180 107.01421 0.00000 36.23176 35.64289 AVER EXTERN> -160.14522 -471.17650 0.00000 -269.09174 0.00000 AVER PRESS> 0.00000 -163.89844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 64.00000 0.38762 8.37470 8.63744 10.14281 FLUC PROP> 0.62240 0.15302 8.11553 0.40370 273.97865 FLUC INTERN> 6.13870 6.98315 0.00000 3.94458 4.54385 FLUC EXTERN> 6.54979 5.64538 0.00000 1.76883 0.00000 FLUC PRESS> 0.00000 182.65243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.12536397E-04 4.12536397E-04 E AT STEP 0 : -396.01093 -396.01093 CORR. COEFFICIENT : 0.77826258 0.77826258 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.94496 244.01199 -641.95695 295.52928 DYNA PROP> 21.26491 -396.92428 251.18895 1.02068 -71.76479 DYNA INTERN> 82.97547 110.12912 0.00000 34.07650 31.20217 DYNA EXTERN> -163.53295 -466.59762 0.00000 -270.20965 0.00000 DYNA PRESS> 0.00000 47.84319 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 -397.03226 220.18047 -617.21272 266.66631 DYNA PROP> 22.76977 -395.66441 228.08973 1.36784 -401.12115 DYNA INTERN> 84.85742 122.55003 0.00000 38.57829 30.80255 DYNA EXTERN> -147.09253 -481.69957 0.00000 -265.20892 0.00000 DYNA PRESS> 0.00000 267.41410 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 -398.41870 259.10679 -657.52550 313.81100 DYNA PROP> 20.29428 -395.68560 265.77434 2.73311 208.76329 DYNA INTERN> 71.06800 108.58595 0.00000 30.51493 32.53529 DYNA EXTERN> -157.91585 -471.18438 0.00000 -271.12943 0.00000 DYNA PRESS> 0.00000 -139.17552 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> 32200 64.40000 -398.41870 259.10679 -657.52550 313.81100 DYNA PROP> 20.29428 -399.27214 265.77434 -0.85344 208.76329 DYNA INTERN> 71.06800 108.58595 0.00000 30.51493 32.53529 DYNA EXTERN> -157.91585 -471.18438 0.00000 -271.12943 0.00000 DYNA PRESS> 0.00000 -139.17552 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 -397.24066 237.90967 -635.15033 288.13861 DYNA PROP> 21.77555 -395.83741 245.88829 1.40325 124.90123 DYNA INTERN> 78.73471 122.90322 0.00000 38.98187 32.27268 DYNA EXTERN> -165.83473 -470.64537 0.00000 -271.56271 0.00000 DYNA PRESS> 0.00000 -83.26749 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 -398.04176 237.09619 -635.13794 287.15338 DYNA PROP> 21.50331 -395.90893 244.26868 2.13283 354.45859 DYNA INTERN> 84.79679 100.50016 0.00000 33.89208 40.98701 DYNA EXTERN> -159.62967 -464.44870 0.00000 -271.23561 0.00000 DYNA PRESS> 0.00000 -236.30573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.04176 237.09619 -635.13794 287.15338 DYNA PROP> 21.50331 -396.47284 244.26868 1.56892 354.45859 DYNA INTERN> 84.79679 100.50016 0.00000 33.89208 40.98701 DYNA EXTERN> -159.62967 -464.44870 0.00000 -271.23561 0.00000 DYNA PRESS> 0.00000 -236.30573 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 -398.65473 255.09225 -653.74699 308.94889 DYNA PROP> 20.57576 -395.92621 261.59393 2.72852 604.29802 DYNA INTERN> 80.98471 91.88169 0.00000 36.73013 30.10009 DYNA EXTERN> -151.44175 -466.21928 0.00000 -275.78259 0.00000 DYNA PRESS> 0.00000 -402.86535 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 -398.17096 246.67642 -644.84738 298.75625 DYNA PROP> 21.62102 -395.99132 253.75395 2.17965 -26.79527 DYNA INTERN> 84.64520 106.50070 0.00000 32.77933 30.99867 DYNA EXTERN> -157.10813 -467.16384 0.00000 -275.49932 0.00000 DYNA PRESS> 0.00000 17.86351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.17096 246.67642 -644.84738 298.75625 DYNA PROP> 21.62102 -396.34972 253.75395 1.82124 -26.79527 DYNA INTERN> 84.64520 106.50070 0.00000 32.77933 30.99867 DYNA EXTERN> -157.10813 -467.16384 0.00000 -275.49932 0.00000 DYNA PRESS> 0.00000 17.86351 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 -397.78482 232.18727 -629.97209 281.20806 DYNA PROP> 22.00972 -396.04209 239.64150 1.74273 266.89243 DYNA INTERN> 85.55428 106.55870 0.00000 32.62843 36.39807 DYNA EXTERN> -156.46535 -458.20847 0.00000 -276.43775 0.00000 DYNA PRESS> 0.00000 -177.92829 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 -398.24526 234.66386 -632.90913 284.20753 DYNA PROP> 20.61726 -395.88297 241.44924 2.36229 38.40649 DYNA INTERN> 69.08757 118.65165 0.00000 39.33774 37.32048 DYNA EXTERN> -160.96358 -461.02932 0.00000 -275.31368 0.00000 DYNA PRESS> 0.00000 -25.60433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.24526 234.66386 -632.90913 284.20753 DYNA PROP> 20.61726 -396.56724 241.44924 1.67803 38.40649 DYNA INTERN> 69.08757 118.65165 0.00000 39.33774 37.32048 DYNA EXTERN> -160.96358 -461.02932 0.00000 -275.31368 0.00000 DYNA PRESS> 0.00000 -25.60433 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 -398.04950 244.51896 -642.56846 296.14329 DYNA PROP> 21.48599 -395.92718 251.46500 2.12231 -153.57495 DYNA INTERN> 82.24556 103.58335 0.00000 35.35559 31.87717 DYNA EXTERN> -156.75309 -464.99537 0.00000 -273.88168 0.00000 DYNA PRESS> 0.00000 102.38330 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 -398.42842 257.11855 -655.54697 311.40299 DYNA PROP> 20.17769 -395.82236 263.64107 2.60606 22.01397 DYNA INTERN> 77.95501 98.14946 0.00000 39.75219 31.77606 DYNA EXTERN> -158.86149 -472.60607 0.00000 -271.71213 0.00000 DYNA PRESS> 0.00000 -14.67598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.16130 243.56411 -641.72541 294.98685 AVER PROP> 21.06967 -395.83904 250.52777 2.32227 267.72801 AVER INTERN> 79.14735 107.90810 0.00000 35.58443 34.69398 AVER EXTERN> -158.97933 -466.69428 0.00000 -273.38565 0.00000 AVER PRESS> 0.00000 -178.48534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 66.00000 0.44210 9.16738 9.42510 11.10285 FLUC PROP> 0.72726 0.12425 8.91874 0.47257 258.65216 FLUC INTERN> 6.49289 6.84635 0.00000 3.85656 3.97881 FLUC EXTERN> 6.53479 8.11196 0.00000 3.15617 0.00000 FLUC PRESS> 0.00000 172.43477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.74580393E-04 -2.74580393E-04 E AT STEP 0 : -395.70161 -395.70161 CORR. COEFFICIENT : -0.63792643 -0.63792643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.42842 257.11855 -655.54697 311.40299 DYNA PROP> 20.17769 -395.62360 263.64107 2.80482 22.01397 DYNA INTERN> 77.95501 98.14946 0.00000 39.75219 31.77606 DYNA EXTERN> -158.86149 -472.60607 0.00000 -271.71213 0.00000 DYNA PRESS> 0.00000 -14.67598 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 -397.98738 253.97811 -651.96549 307.59952 DYNA PROP> 20.87294 -395.77410 260.82322 2.21328 279.26007 DYNA INTERN> 83.63168 99.99590 0.00000 40.42884 35.36271 DYNA EXTERN> -160.81899 -479.15718 0.00000 -271.40844 0.00000 DYNA PRESS> 0.00000 -186.17338 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 -397.59477 247.54713 -645.14190 299.81079 DYNA PROP> 21.71942 -395.97049 254.79661 1.62428 450.00921 DYNA INTERN> 82.28092 110.60328 0.00000 36.98578 34.66876 DYNA EXTERN> -156.13519 -481.45285 0.00000 -272.09260 0.00000 DYNA PRESS> 0.00000 -300.00614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.59477 247.54713 -645.14190 299.81079 DYNA PROP> 21.71942 -395.86134 254.79661 1.73343 450.00921 DYNA INTERN> 82.28092 110.60328 0.00000 36.98578 34.66876 DYNA EXTERN> -156.13519 -481.45285 0.00000 -272.09260 0.00000 DYNA PRESS> 0.00000 -300.00614 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 -398.19513 255.71768 -653.91281 309.70636 DYNA PROP> 20.24773 -395.82138 262.18828 2.37375 251.08030 DYNA INTERN> 66.90832 111.83845 0.00000 40.28960 38.92046 DYNA EXTERN> -175.98564 -462.90157 0.00000 -272.98242 0.00000 DYNA PRESS> 0.00000 -167.38687 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 -398.34812 255.19405 -653.54217 309.07217 DYNA PROP> 20.90390 -395.80809 261.89086 2.54004 4.25077 DYNA INTERN> 74.76181 100.70482 0.00000 32.15566 35.03666 DYNA EXTERN> -151.24216 -474.80877 0.00000 -270.15019 0.00000 DYNA PRESS> 0.00000 -2.83385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.34812 255.19405 -653.54217 309.07217 DYNA PROP> 20.90390 -395.12881 261.89086 3.21931 4.25077 DYNA INTERN> 74.76181 100.70482 0.00000 32.15566 35.03666 DYNA EXTERN> -151.24216 -474.80877 0.00000 -270.15019 0.00000 DYNA PRESS> 0.00000 -2.83385 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 -398.63060 258.34107 -656.97167 312.88361 DYNA PROP> 20.61060 -395.89808 264.90536 2.73252 367.83065 DYNA INTERN> 79.35369 105.92034 0.00000 33.41923 35.62442 DYNA EXTERN> -160.75461 -475.51453 0.00000 -275.02020 0.00000 DYNA PRESS> 0.00000 -245.22043 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 -397.92089 259.92090 -657.84179 314.79698 DYNA PROP> 21.11711 -395.89232 266.95736 2.02857 154.84388 DYNA INTERN> 71.58396 105.04339 0.00000 34.83782 33.53244 DYNA EXTERN> -160.66008 -472.27421 0.00000 -269.90512 0.00000 DYNA PRESS> 0.00000 -103.22925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99085 OLD TEMPERATURE - 314.7970 NEW TEMPERATURE - 309.0616 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -11.191341 VELOCITY : -2.70819802E-14 -4.27111141E-15 -6.12795831E-03 ANGULAR MOMENTUM : 225.72109 1972.7177 -3.46411325E-10 KINETIC ENERGY : 6.60380761E-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> 33600 67.20000 -405.64528 252.19651 -657.84179 305.44177 DYNA PROP> 21.11711 -403.30030 259.23185 2.34498 154.26172 DYNA INTERN> 71.58396 105.04339 0.00000 34.83782 33.53244 DYNA EXTERN> -160.66008 -472.27421 0.00000 -269.90512 0.00000 DYNA PRESS> 0.00000 -102.84115 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 -406.50582 255.45276 -661.95858 309.38551 DYNA PROP> 20.18256 -403.69886 261.93825 2.80695 168.29788 DYNA INTERN> 74.71320 106.82335 0.00000 29.14722 32.64500 DYNA EXTERN> -163.29368 -472.60613 0.00000 -269.38754 0.00000 DYNA PRESS> 0.00000 -112.19859 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 -406.08508 247.04699 -653.13207 299.20506 DYNA PROP> 20.50970 -403.69863 253.98650 2.38645 282.57722 DYNA INTERN> 67.82787 114.38218 0.00000 37.10267 31.24135 DYNA EXTERN> -167.91956 -462.37697 0.00000 -273.38962 0.00000 DYNA PRESS> 0.00000 -188.38482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.08508 247.04699 -653.13207 299.20506 DYNA PROP> 20.50970 -402.73295 253.98650 3.35213 282.57722 DYNA INTERN> 67.82787 114.38218 0.00000 37.10267 31.24135 DYNA EXTERN> -167.91956 -462.37697 0.00000 -273.38962 0.00000 DYNA PRESS> 0.00000 -188.38482 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 -406.40426 238.74175 -645.14601 289.14636 DYNA PROP> 20.15400 -403.81537 245.29475 2.58889 720.47083 DYNA INTERN> 82.31199 110.88567 0.00000 42.33427 32.33961 DYNA EXTERN> -159.64797 -478.80748 0.00000 -274.56209 0.00000 DYNA PRESS> 0.00000 -480.31389 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 -405.79901 253.24666 -659.04567 306.71364 DYNA PROP> 21.35902 -403.96083 260.52247 1.83818 257.97950 DYNA INTERN> 88.54802 96.32396 0.00000 34.94816 31.09741 DYNA EXTERN> -160.61281 -480.54678 0.00000 -268.80363 0.00000 DYNA PRESS> 0.00000 -171.98633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.30503 248.06991 -649.37493 300.44394 AVER PROP> 20.78067 -399.02347 254.91515 2.28155 273.49958 AVER INTERN> 77.97057 107.60650 0.00000 35.05433 34.70360 AVER EXTERN> -159.74413 -472.99170 0.00000 -271.97411 0.00000 AVER PRESS> 0.00000 -182.33305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 68.00000 3.92001 8.70516 9.27163 10.54304 FLUC PROP> 0.69091 3.88762 8.43545 0.45317 244.00731 FLUC INTERN> 5.91759 7.12282 0.00000 4.03374 3.91441 FLUC EXTERN> 6.88604 5.43376 0.00000 1.73502 0.00000 FLUC PRESS> 0.00000 162.67154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.14798718E-02 -1.14798718E-02 E AT STEP 0 : -393.27780 -393.27780 CORR. COEFFICIENT : -0.85243714 -0.85243714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79901 253.24666 -659.04567 306.71364 DYNA PROP> 21.35902 -402.19836 260.52247 3.60065 257.97950 DYNA INTERN> 88.54802 96.32396 0.00000 34.94816 31.09741 DYNA EXTERN> -160.61281 -480.54678 0.00000 -268.80363 0.00000 DYNA PRESS> 0.00000 -171.98633 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 -406.38159 245.42028 -651.80186 297.23490 DYNA PROP> 20.28585 -403.86963 251.99705 2.51196 -74.96608 DYNA INTERN> 72.90736 102.52506 0.00000 35.05712 34.96873 DYNA EXTERN> -155.00488 -475.01668 0.00000 -267.23857 0.00000 DYNA PRESS> 0.00000 49.97739 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 -406.43012 249.14866 -655.57877 301.75044 DYNA PROP> 20.67806 -403.97519 255.75981 2.45493 195.21145 DYNA INTERN> 77.04380 104.26847 0.00000 28.57190 31.84158 DYNA EXTERN> -147.03472 -479.35813 0.00000 -270.91166 0.00000 DYNA PRESS> 0.00000 -130.14097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.43012 249.14866 -655.57877 301.75044 DYNA PROP> 20.67806 -403.19538 255.75981 3.23474 195.21145 DYNA INTERN> 77.04380 104.26847 0.00000 28.57190 31.84158 DYNA EXTERN> -147.03472 -479.35813 0.00000 -270.91166 0.00000 DYNA PRESS> 0.00000 -130.14097 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 -406.12107 236.32432 -642.44539 286.21855 DYNA PROP> 20.67906 -403.78956 243.07582 2.33151 84.51163 DYNA INTERN> 80.23625 116.45021 0.00000 40.65720 38.81840 DYNA EXTERN> -169.12458 -476.80552 0.00000 -272.67735 0.00000 DYNA PRESS> 0.00000 -56.34109 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 -406.70915 253.84700 -660.55616 307.44073 DYNA PROP> 19.83336 -403.74391 259.99683 2.96524 23.98166 DYNA INTERN> 72.37547 105.98992 0.00000 29.33327 40.18534 DYNA EXTERN> -166.47417 -469.66099 0.00000 -272.30500 0.00000 DYNA PRESS> 0.00000 -15.98777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.70915 253.84700 -660.55616 307.44073 DYNA PROP> 19.83336 -403.10654 259.99683 3.60262 23.98166 DYNA INTERN> 72.37547 105.98992 0.00000 29.33327 40.18534 DYNA EXTERN> -166.47417 -469.66099 0.00000 -272.30500 0.00000 DYNA PRESS> 0.00000 -15.98777 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 -406.06845 245.09612 -651.16457 296.84230 DYNA PROP> 20.51792 -403.83652 251.82018 2.23194 529.06582 DYNA INTERN> 77.83391 104.14061 0.00000 31.81443 36.96248 DYNA EXTERN> -148.85803 -479.47188 0.00000 -273.58609 0.00000 DYNA PRESS> 0.00000 -352.71055 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 -406.31159 244.86702 -651.17860 296.56483 DYNA PROP> 20.57240 -403.76578 251.53215 2.54580 293.05999 DYNA INTERN> 78.41180 106.70552 0.00000 33.32662 37.01869 DYNA EXTERN> -149.64241 -483.71507 0.00000 -273.28375 0.00000 DYNA PRESS> 0.00000 -195.37333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.31159 244.86702 -651.17860 296.56483 DYNA PROP> 20.57240 -401.63795 251.53215 4.67364 293.05999 DYNA INTERN> 78.41180 106.70552 0.00000 33.32662 37.01869 DYNA EXTERN> -149.64241 -483.71507 0.00000 -273.28375 0.00000 DYNA PRESS> 0.00000 -195.37333 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 -406.88870 261.55279 -668.44149 316.77341 DYNA PROP> 19.05996 -403.68844 267.47979 3.20026 593.92746 DYNA INTERN> 73.72704 105.43239 0.00000 35.88116 28.57985 DYNA EXTERN> -152.29864 -485.24562 0.00000 -274.51767 0.00000 DYNA PRESS> 0.00000 -395.95164 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 -405.83995 247.44981 -653.28976 299.69292 DYNA PROP> 20.93659 -403.68714 254.36472 2.15281 214.45514 DYNA INTERN> 78.62657 97.26023 0.00000 31.37085 41.54098 DYNA EXTERN> -152.81711 -476.84522 0.00000 -272.42605 0.00000 DYNA PRESS> 0.00000 -142.97009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.83995 247.44981 -653.28976 299.69292 DYNA PROP> 20.93659 -402.91769 254.36472 2.92226 214.45514 DYNA INTERN> 78.62657 97.26023 0.00000 31.37085 41.54098 DYNA EXTERN> -152.81711 -476.84522 0.00000 -272.42605 0.00000 DYNA PRESS> 0.00000 -142.97009 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 -405.71341 233.12176 -638.83518 282.33985 DYNA PROP> 21.39401 -403.55775 240.14993 2.15567 166.06517 DYNA INTERN> 81.38288 103.48986 0.00000 42.59026 40.06121 DYNA EXTERN> -154.69669 -483.78784 0.00000 -267.87485 0.00000 DYNA PRESS> 0.00000 -110.71011 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 -406.37743 239.02291 -645.40034 289.48689 DYNA PROP> 20.08949 -403.69253 245.43925 2.68490 -358.13910 DYNA INTERN> 75.77227 108.46908 0.00000 36.87930 29.30168 DYNA EXTERN> -145.76728 -475.74335 0.00000 -274.31204 0.00000 DYNA PRESS> 0.00000 238.75940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.07771 244.84381 -650.92153 296.53673 AVER PROP> 20.84553 -403.80839 251.65265 2.26932 243.61181 AVER INTERN> 79.23007 105.07803 0.00000 33.89522 36.35793 AVER EXTERN> -156.44894 -476.78630 0.00000 -272.24754 0.00000 AVER PRESS> 0.00000 -162.40787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 70.00000 0.38124 8.43516 8.68011 10.21604 FLUC PROP> 0.62665 0.11654 8.21857 0.39726 285.09357 FLUC INTERN> 6.30303 6.70396 0.00000 4.06560 4.24500 FLUC EXTERN> 7.17643 6.76319 0.00000 2.75243 0.00000 FLUC PRESS> 0.00000 190.06238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.30868985E-04 3.30868985E-04 E AT STEP 0 : -403.97399 -403.97399 CORR. COEFFICIENT : 0.81960420 0.81960420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.37743 239.02291 -645.40034 289.48689 DYNA PROP> 20.08949 -405.36767 245.43925 1.00976 -358.13910 DYNA INTERN> 75.77227 108.46908 0.00000 36.87930 29.30168 DYNA EXTERN> -145.76728 -475.74335 0.00000 -274.31204 0.00000 DYNA PRESS> 0.00000 238.75940 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 -406.69792 243.34397 -650.04189 294.72023 DYNA PROP> 19.45296 -403.72979 249.53776 2.96814 256.16912 DYNA INTERN> 70.61780 108.64521 0.00000 37.26462 32.13241 DYNA EXTERN> -157.76112 -462.15455 0.00000 -278.78626 0.00000 DYNA PRESS> 0.00000 -170.77941 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 -405.84906 240.64483 -646.49389 291.45123 DYNA PROP> 21.31084 -403.80822 247.50886 2.04085 116.23170 DYNA INTERN> 79.18251 103.51956 0.00000 34.68430 30.06131 DYNA EXTERN> -143.71305 -476.11976 0.00000 -274.10875 0.00000 DYNA PRESS> 0.00000 -77.48780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84906 240.64483 -646.49389 291.45123 DYNA PROP> 21.31084 -406.07040 247.50886 -0.22134 116.23170 DYNA INTERN> 79.18251 103.51956 0.00000 34.68430 30.06131 DYNA EXTERN> -143.71305 -476.11976 0.00000 -274.10875 0.00000 DYNA PRESS> 0.00000 -77.48780 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 -405.95814 254.08417 -660.04232 307.72797 DYNA PROP> 20.34371 -403.58269 260.72072 2.37546 -103.45881 DYNA INTERN> 77.92249 91.21020 0.00000 35.25121 37.33462 DYNA EXTERN> -159.83638 -468.26014 0.00000 -273.66431 0.00000 DYNA PRESS> 0.00000 68.97254 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 -406.59261 247.37492 -653.96754 299.60223 DYNA PROP> 19.48241 -403.46010 253.52433 3.13251 189.20767 DYNA INTERN> 70.99179 106.98055 0.00000 29.78045 33.60000 DYNA EXTERN> -142.96232 -482.81307 0.00000 -269.54494 0.00000 DYNA PRESS> 0.00000 -126.13844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59261 247.37492 -653.96754 299.60223 DYNA PROP> 19.48241 -404.03360 253.52433 2.55901 189.20767 DYNA INTERN> 70.99179 106.98055 0.00000 29.78045 33.60000 DYNA EXTERN> -142.96232 -482.81307 0.00000 -269.54494 0.00000 DYNA PRESS> 0.00000 -126.13844 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 -405.98620 240.81252 -646.79873 291.65433 DYNA PROP> 20.52927 -403.52519 247.59838 2.46101 429.10507 DYNA INTERN> 80.42941 101.87443 0.00000 37.34129 37.36422 DYNA EXTERN> -153.74966 -476.20725 0.00000 -273.85118 0.00000 DYNA PRESS> 0.00000 -286.07004 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 -406.35143 252.64478 -658.99621 305.98468 DYNA PROP> 20.68514 -403.62736 259.18713 2.72408 306.85105 DYNA INTERN> 80.40429 91.74083 0.00000 39.80151 31.29980 DYNA EXTERN> -142.03245 -490.14779 0.00000 -270.06241 0.00000 DYNA PRESS> 0.00000 -204.56737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.35143 252.64478 -658.99621 305.98468 DYNA PROP> 20.68514 -402.30979 259.18713 4.04165 306.85105 DYNA INTERN> 80.40429 91.74083 0.00000 39.80151 31.29980 DYNA EXTERN> -142.03245 -490.14779 0.00000 -270.06241 0.00000 DYNA PRESS> 0.00000 -204.56737 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 -405.63186 253.53315 -659.16501 307.06062 DYNA PROP> 21.29393 -403.45341 260.55007 2.17845 287.05887 DYNA INTERN> 76.03422 102.25352 0.00000 26.27524 42.72730 DYNA EXTERN> -148.45853 -489.54882 0.00000 -268.44794 0.00000 DYNA PRESS> 0.00000 -191.37258 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 -405.89379 245.29802 -651.19181 297.08684 DYNA PROP> 20.79996 -403.36254 252.10459 2.53125 178.87410 DYNA INTERN> 79.05259 109.98397 0.00000 34.24118 27.44211 DYNA EXTERN> -147.85986 -488.55015 0.00000 -265.50164 0.00000 DYNA PRESS> 0.00000 -119.24940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.89379 245.29802 -651.19181 297.08684 DYNA PROP> 20.79996 -404.91927 252.10459 0.97452 178.87410 DYNA INTERN> 79.05259 109.98397 0.00000 34.24118 27.44211 DYNA EXTERN> -147.85986 -488.55015 0.00000 -265.50164 0.00000 DYNA PRESS> 0.00000 -119.24940 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 -406.44966 254.16732 -660.61698 307.82867 DYNA PROP> 20.57427 -403.59127 260.73324 2.85838 147.51856 DYNA INTERN> 76.90370 101.06735 0.00000 32.37841 34.40660 DYNA EXTERN> -155.59544 -479.46954 0.00000 -270.30805 0.00000 DYNA PRESS> 0.00000 -98.34570 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 -405.14712 232.24135 -637.38847 281.27356 DYNA PROP> 22.87623 -403.66136 240.11289 1.48576 650.91042 DYNA INTERN> 93.53569 110.91124 0.00000 38.79848 38.95083 DYNA EXTERN> -163.87844 -484.37478 0.00000 -271.33148 0.00000 DYNA PRESS> 0.00000 -433.94028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.90842 242.60629 -648.51472 293.82681 AVER PROP> 20.92862 -403.61654 249.48470 2.29188 240.70844 AVER INTERN> 78.33980 105.54761 0.00000 35.17154 35.64506 AVER EXTERN> -154.12404 -477.40496 0.00000 -271.68973 0.00000 AVER PRESS> 0.00000 -160.47229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 72.00000 0.36224 8.06372 8.26419 9.76618 FLUC PROP> 0.59531 0.12592 7.87274 0.37578 279.26351 FLUC INTERN> 5.80027 6.94764 0.00000 4.46060 3.74297 FLUC EXTERN> 6.93240 8.24941 0.00000 3.53600 0.00000 FLUC PRESS> 0.00000 186.17567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.69618511E-04 2.69618511E-04 E AT STEP 0 : -403.75149 -403.75149 CORR. COEFFICIENT : 0.61812058 0.61812058 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14712 232.24135 -637.38847 281.27356 DYNA PROP> 22.87623 -403.73678 240.11289 1.41034 650.91042 DYNA INTERN> 93.53569 110.91124 0.00000 38.79848 38.95083 DYNA EXTERN> -163.87844 -484.37478 0.00000 -271.33148 0.00000 DYNA PRESS> 0.00000 -433.94028 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 -405.21528 226.74435 -631.95963 274.61600 DYNA PROP> 22.27698 -403.74578 234.57793 1.46950 373.98078 DYNA INTERN> 82.11769 105.87004 0.00000 49.34391 39.91492 DYNA EXTERN> -162.80613 -475.51898 0.00000 -270.88108 0.00000 DYNA PRESS> 0.00000 -249.32052 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 -405.98803 240.64491 -646.63294 291.45133 DYNA PROP> 20.49007 -403.47099 247.37733 2.51704 224.57067 DYNA INTERN> 75.73056 113.31225 0.00000 32.20799 34.87240 DYNA EXTERN> -156.75795 -480.06671 0.00000 -265.93148 0.00000 DYNA PRESS> 0.00000 -149.71378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98803 240.64491 -646.63294 291.45133 DYNA PROP> 20.49007 -402.76665 247.37733 3.22138 224.57067 DYNA INTERN> 75.73056 113.31225 0.00000 32.20799 34.87240 DYNA EXTERN> -156.75795 -480.06671 0.00000 -265.93148 0.00000 DYNA PRESS> 0.00000 -149.71378 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 -405.27803 235.33059 -640.60862 285.01502 DYNA PROP> 22.06864 -403.55017 242.99685 1.72786 534.68982 DYNA INTERN> 81.30176 125.84576 0.00000 33.60618 27.75181 DYNA EXTERN> -177.80483 -461.85979 0.00000 -269.44951 0.00000 DYNA PRESS> 0.00000 -356.45988 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 -405.75730 236.98155 -642.73885 287.01454 DYNA PROP> 21.35630 -403.44136 243.99007 2.31594 328.33900 DYNA INTERN> 82.35324 111.54553 0.00000 39.25213 32.31516 DYNA EXTERN> -166.74482 -472.60499 0.00000 -268.85511 0.00000 DYNA PRESS> 0.00000 -218.89266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.75730 236.98155 -642.73885 287.01454 DYNA PROP> 21.35630 -403.29716 243.99007 2.46014 328.33900 DYNA INTERN> 82.35324 111.54553 0.00000 39.25213 32.31516 DYNA EXTERN> -166.74482 -472.60499 0.00000 -268.85511 0.00000 DYNA PRESS> 0.00000 -218.89266 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 -405.52763 238.33571 -643.86334 288.65460 DYNA PROP> 21.52110 -403.60998 245.56641 1.91765 95.17522 DYNA INTERN> 83.43627 103.02627 0.00000 38.36049 41.08390 DYNA EXTERN> -168.13560 -471.27409 0.00000 -270.36059 0.00000 DYNA PRESS> 0.00000 -63.45015 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 -405.58959 239.35074 -644.94033 289.88392 DYNA PROP> 21.11021 -403.44969 246.51067 2.13991 44.80850 DYNA INTERN> 78.65786 111.89170 0.00000 30.80700 29.72527 DYNA EXTERN> -135.40787 -495.50610 0.00000 -265.10819 0.00000 DYNA PRESS> 0.00000 -29.87233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58959 239.35074 -644.94033 289.88392 DYNA PROP> 21.11021 -405.06286 246.51067 0.52673 44.80850 DYNA INTERN> 78.65786 111.89170 0.00000 30.80700 29.72527 DYNA EXTERN> -135.40787 -495.50610 0.00000 -265.10819 0.00000 DYNA PRESS> 0.00000 -29.87233 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 -405.41091 232.14929 -637.56020 281.16206 DYNA PROP> 22.04231 -403.56596 239.66685 1.84495 337.64603 DYNA INTERN> 87.63640 114.76326 0.00000 29.22919 39.78459 DYNA EXTERN> -157.70597 -488.58438 0.00000 -262.68328 0.00000 DYNA PRESS> 0.00000 -225.09735 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 -406.76709 241.32150 -648.08860 292.27077 DYNA PROP> 19.85330 -403.62330 247.54662 3.14380 175.50342 DYNA INTERN> 72.96030 109.09321 0.00000 39.82182 35.19250 DYNA EXTERN> -155.25388 -481.76189 0.00000 -268.14066 0.00000 DYNA PRESS> 0.00000 -117.00228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76709 241.32150 -648.08860 292.27077 DYNA PROP> 19.85330 -404.98665 247.54662 1.78044 175.50342 DYNA INTERN> 72.96030 109.09321 0.00000 39.82182 35.19250 DYNA EXTERN> -155.25388 -481.76189 0.00000 -268.14066 0.00000 DYNA PRESS> 0.00000 -117.00228 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 -405.79678 248.17523 -653.97201 300.57150 DYNA PROP> 20.52640 -403.64881 255.19083 2.14797 352.06466 DYNA INTERN> 73.64096 111.96169 0.00000 33.88589 37.13360 DYNA EXTERN> -156.53291 -488.05133 0.00000 -266.00990 0.00000 DYNA PRESS> 0.00000 -234.70977 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 -405.41055 238.08010 -643.49065 288.34502 DYNA PROP> 20.75731 -403.47526 245.16592 1.93530 183.40279 DYNA INTERN> 85.98307 116.70324 0.00000 33.54330 33.24196 DYNA EXTERN> -158.88271 -487.49832 0.00000 -266.58119 0.00000 DYNA PRESS> 0.00000 -122.26853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.86724 244.76617 -650.63341 296.44270 AVER PROP> 21.02169 -403.54100 251.74020 2.32625 244.90499 AVER INTERN> 79.75575 108.58364 0.00000 35.01105 34.71778 AVER EXTERN> -159.44439 -481.66596 0.00000 -267.59128 0.00000 AVER PRESS> 0.00000 -163.27000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 74.00000 0.39222 8.54847 8.79275 10.35327 FLUC PROP> 0.64689 0.09187 8.31761 0.41899 292.42655 FLUC INTERN> 6.68696 7.17796 0.00000 5.30917 3.95765 FLUC EXTERN> 6.91327 7.00617 0.00000 1.93890 0.00000 FLUC PRESS> 0.00000 194.95103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05367022E-05 -1.05367022E-05 E AT STEP 0 : -403.53572 -403.53572 CORR. COEFFICIENT : -3.31083410E-02 -3.31083410E-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> 37000 74.00000 -405.41055 238.08010 -643.49065 288.34502 DYNA PROP> 20.75731 -400.59457 245.16592 4.81599 183.40279 DYNA INTERN> 85.98307 116.70324 0.00000 33.54330 33.24196 DYNA EXTERN> -158.88271 -487.49832 0.00000 -266.58119 0.00000 DYNA PRESS> 0.00000 -122.26853 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 -405.77092 243.79738 -649.56830 295.26937 DYNA PROP> 21.04249 -403.50717 250.82290 2.26375 162.24737 DYNA INTERN> 81.52777 107.17451 0.00000 40.09649 32.16789 DYNA EXTERN> -162.30350 -484.37170 0.00000 -263.85976 0.00000 DYNA PRESS> 0.00000 -108.16491 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 -405.96254 266.18123 -672.14378 322.37904 DYNA PROP> 20.15479 -403.51336 272.73380 2.44919 461.37012 DYNA INTERN> 80.24764 107.80126 0.00000 29.20625 25.01947 DYNA EXTERN> -160.95010 -486.12531 0.00000 -267.34299 0.00000 DYNA PRESS> 0.00000 -307.58008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.96254 266.18123 -672.14378 322.37904 DYNA PROP> 20.15479 -404.85433 272.73380 1.10821 461.37012 DYNA INTERN> 80.24764 107.80126 0.00000 29.20625 25.01947 DYNA EXTERN> -160.95010 -486.12531 0.00000 -267.34299 0.00000 DYNA PRESS> 0.00000 -307.58008 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 -405.21036 242.04095 -647.25131 293.14211 DYNA PROP> 21.21284 -403.62938 249.43473 1.58098 330.06075 DYNA INTERN> 80.90145 118.38665 0.00000 35.02793 43.65649 DYNA EXTERN> -162.63865 -492.69730 0.00000 -269.88788 0.00000 DYNA PRESS> 0.00000 -220.04050 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 -405.69734 243.01238 -648.70972 294.31863 DYNA PROP> 21.13300 -403.56543 250.08539 2.13191 32.98149 DYNA INTERN> 85.46393 106.44652 0.00000 33.31595 38.82218 DYNA EXTERN> -156.37834 -489.76097 0.00000 -266.61900 0.00000 DYNA PRESS> 0.00000 -21.98766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.69734 243.01238 -648.70972 294.31863 DYNA PROP> 21.13300 -404.44295 250.08539 1.25439 32.98149 DYNA INTERN> 85.46393 106.44652 0.00000 33.31595 38.82218 DYNA EXTERN> -156.37834 -489.76097 0.00000 -266.61900 0.00000 DYNA PRESS> 0.00000 -21.98766 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 -405.66727 242.45870 -648.12597 293.64806 DYNA PROP> 20.86071 -403.59551 249.65696 2.07176 157.70093 DYNA INTERN> 81.89885 114.17032 0.00000 28.15304 29.32859 DYNA EXTERN> -152.66947 -480.37906 0.00000 -268.62825 0.00000 DYNA PRESS> 0.00000 -105.13395 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 -406.29313 254.98797 -661.28110 308.82259 DYNA PROP> 20.61862 -403.67706 261.71106 2.61607 263.48666 DYNA INTERN> 76.37276 109.74995 0.00000 28.27252 33.26949 DYNA EXTERN> -166.51384 -474.77457 0.00000 -267.65742 0.00000 DYNA PRESS> 0.00000 -175.65777 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> 37600 75.20000 -406.29313 254.98797 -661.28110 308.82259 DYNA PROP> 20.61862 -402.98294 261.71106 3.31019 263.48666 DYNA INTERN> 76.37276 109.74995 0.00000 28.27252 33.26949 DYNA EXTERN> -166.51384 -474.77457 0.00000 -267.65742 0.00000 DYNA PRESS> 0.00000 -175.65777 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 -406.39583 255.66819 -662.06403 309.64642 DYNA PROP> 20.16785 -403.63291 262.05101 2.76293 18.24957 DYNA INTERN> 69.96908 107.14603 0.00000 28.99219 33.82816 DYNA EXTERN> -148.88456 -483.21187 0.00000 -269.90305 0.00000 DYNA PRESS> 0.00000 -12.16638 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 -406.20932 254.24906 -660.45838 307.92767 DYNA PROP> 20.50525 -403.59836 260.95711 2.61097 320.29443 DYNA INTERN> 73.90140 106.59141 0.00000 35.86421 34.86554 DYNA EXTERN> -154.55976 -487.78190 0.00000 -269.33928 0.00000 DYNA PRESS> 0.00000 -213.52962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20932 254.24906 -660.45838 307.92767 DYNA PROP> 20.50525 -403.58094 260.95711 2.62839 320.29443 DYNA INTERN> 73.90140 106.59141 0.00000 35.86421 34.86554 DYNA EXTERN> -154.55976 -487.78190 0.00000 -269.33928 0.00000 DYNA PRESS> 0.00000 -213.52962 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 -405.97836 237.07540 -643.05376 287.12820 DYNA PROP> 20.55406 -403.58519 243.95800 2.39317 434.40544 DYNA INTERN> 82.19432 124.97381 0.00000 34.26882 25.82426 DYNA EXTERN> -161.57272 -478.45756 0.00000 -270.28468 0.00000 DYNA PRESS> 0.00000 -289.60362 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 -405.29562 239.89160 -645.18722 290.53898 DYNA PROP> 22.02834 -403.71006 247.38295 1.58556 -227.82748 DYNA INTERN> 86.22459 105.46102 0.00000 34.86942 33.30664 DYNA EXTERN> -157.33768 -473.51638 0.00000 -274.19485 0.00000 DYNA PRESS> 0.00000 151.88499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.89199 246.74117 -652.63315 298.83466 AVER PROP> 20.86238 -403.59122 253.64462 2.30077 255.36979 AVER INTERN> 81.15108 109.15431 0.00000 33.57886 33.33720 AVER EXTERN> -158.92376 -482.22965 0.00000 -268.70120 0.00000 AVER PRESS> 0.00000 -170.24652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 76.00000 0.38281 7.89794 8.13701 9.56540 FLUC PROP> 0.64809 0.08147 7.64660 0.40634 225.26663 FLUC INTERN> 6.25239 7.37105 0.00000 3.59049 3.79118 FLUC EXTERN> 6.96506 6.28650 0.00000 2.29820 0.00000 FLUC PRESS> 0.00000 150.17775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80700100E-04 -1.80700100E-04 E AT STEP 0 : -403.50078 -403.50078 CORR. COEFFICIENT : -0.64030577 -0.64030577 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29562 239.89160 -645.18722 290.53898 DYNA PROP> 22.02834 -400.95867 247.38295 4.33695 -227.82748 DYNA INTERN> 86.22459 105.46102 0.00000 34.86942 33.30664 DYNA EXTERN> -157.33768 -473.51638 0.00000 -274.19485 0.00000 DYNA PRESS> 0.00000 151.88499 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 -405.36243 243.23531 -648.59775 294.58863 DYNA PROP> 20.98073 -403.39051 250.20429 1.97192 -18.56896 DYNA INTERN> 82.82986 104.18742 0.00000 34.93036 35.02049 DYNA EXTERN> -160.12978 -473.14825 0.00000 -272.28785 0.00000 DYNA PRESS> 0.00000 12.37931 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 -405.23547 238.76308 -643.99855 289.17220 DYNA PROP> 21.22758 -403.30671 245.79260 1.92876 411.19064 DYNA INTERN> 83.54066 105.87789 0.00000 35.56953 34.43122 DYNA EXTERN> -157.47403 -474.04141 0.00000 -271.90241 0.00000 DYNA PRESS> 0.00000 -274.12709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.23547 238.76308 -643.99855 289.17220 DYNA PROP> 21.22758 -402.82900 245.79260 2.40647 411.19064 DYNA INTERN> 83.54066 105.87789 0.00000 35.56953 34.43122 DYNA EXTERN> -157.47403 -474.04141 0.00000 -271.90241 0.00000 DYNA PRESS> 0.00000 -274.12709 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 -405.68103 230.07592 -635.75694 278.65094 DYNA PROP> 20.35385 -403.40099 236.78864 2.28004 57.20208 DYNA INTERN> 67.69058 123.80612 0.00000 33.06151 33.41397 DYNA EXTERN> -160.29717 -462.68870 0.00000 -270.74326 0.00000 DYNA PRESS> 0.00000 -38.13472 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 -405.64326 236.05053 -641.69379 285.88696 DYNA PROP> 21.17445 -403.59227 243.13509 2.05099 539.79115 DYNA INTERN> 85.34573 106.14350 0.00000 35.12526 40.00658 DYNA EXTERN> -158.35404 -474.98185 0.00000 -274.97898 0.00000 DYNA PRESS> 0.00000 -359.86077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64326 236.05053 -641.69379 285.88696 DYNA PROP> 21.17445 -403.48339 243.13509 2.15987 539.79115 DYNA INTERN> 85.34573 106.14350 0.00000 35.12526 40.00658 DYNA EXTERN> -158.35404 -474.98185 0.00000 -274.97898 0.00000 DYNA PRESS> 0.00000 -359.86077 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 -407.00043 252.05258 -659.05302 305.26746 DYNA PROP> 19.19523 -403.60191 257.99871 3.39853 629.87861 DYNA INTERN> 72.04851 100.77750 0.00000 34.70292 30.73805 DYNA EXTERN> -156.70427 -464.20905 0.00000 -276.40668 0.00000 DYNA PRESS> 0.00000 -419.91907 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 -405.61834 233.05506 -638.67339 282.25906 DYNA PROP> 21.14665 -403.64088 240.16397 1.97746 339.14363 DYNA INTERN> 71.48631 122.65938 0.00000 32.60111 32.77326 DYNA EXTERN> -162.32785 -461.05688 0.00000 -274.80872 0.00000 DYNA PRESS> 0.00000 -226.09575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03890 OLD TEMPERATURE - 282.2591 NEW TEMPERATURE - 304.6486 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3868489 VELOCITY : -1.39046286E-14 1.83991000E-14 -2.94423630E-02 ANGULAR MOMENTUM : 987.35645 792.18064 6.64044906E-10 KINETIC ENERGY : 1.5244323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.94957 248.72383 -638.67339 301.23591 DYNA PROP> 21.14665 -387.58523 255.83778 2.36433 341.51015 DYNA INTERN> 71.48631 122.65938 0.00000 32.60111 32.77326 DYNA EXTERN> -162.32785 -461.05688 0.00000 -274.80872 0.00000 DYNA PRESS> 0.00000 -227.67343 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 -389.57478 241.18065 -630.75543 292.10018 DYNA PROP> 21.84086 -387.55383 248.54385 2.02094 411.26723 DYNA INTERN> 92.17939 103.59692 0.00000 34.69302 34.21929 DYNA EXTERN> -149.62889 -474.94873 0.00000 -270.86642 0.00000 DYNA PRESS> 0.00000 -274.17815 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 -390.32777 244.97560 -635.30337 296.69634 DYNA PROP> 21.00398 -387.64046 251.73534 2.68731 533.38498 DYNA INTERN> 86.43960 112.34771 0.00000 38.23216 36.77011 DYNA EXTERN> -164.69939 -465.41426 0.00000 -278.97931 0.00000 DYNA PRESS> 0.00000 -355.58999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98632 OLD TEMPERATURE - 296.6963 NEW TEMPERATURE - 288.6360 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4006768 VELOCITY : -5.02544042E-15 1.37065214E-15 -3.22522962E-03 ANGULAR MOMENTUM : -12.296221 -69.386645 5.77732841E-11 KINETIC ENERGY : 1.82929644E-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> 38800 77.60000 -397.00589 238.29748 -635.30337 288.60829 DYNA PROP> 21.00398 -394.75449 245.05414 2.25140 532.27800 DYNA INTERN> 86.43960 112.34771 0.00000 38.23216 36.77011 DYNA EXTERN> -164.69939 -465.41426 0.00000 -278.97931 0.00000 DYNA PRESS> 0.00000 -354.85200 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 -397.20391 267.67350 -664.87741 324.18636 DYNA PROP> 19.95072 -394.36610 274.04155 2.83782 14.75340 DYNA INTERN> 73.56132 100.80372 0.00000 40.70923 31.46647 DYNA EXTERN> -162.90239 -474.21287 0.00000 -274.30289 0.00000 DYNA PRESS> 0.00000 -9.83560 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 -396.63860 244.34799 -640.98659 295.93623 DYNA PROP> 20.68146 -394.28005 251.02911 2.35855 202.31320 DYNA INTERN> 81.80104 112.40650 0.00000 41.25779 32.56887 DYNA EXTERN> -162.77170 -475.46617 0.00000 -270.78293 0.00000 DYNA PRESS> 0.00000 -134.87547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.77352 243.50303 -644.27655 294.91287 AVER PROP> 20.78131 -398.48159 250.38080 2.29193 245.73981 AVER INTERN> 79.74327 109.29383 0.00000 35.00728 33.81678 AVER EXTERN> -157.63195 -471.12226 0.00000 -273.38350 0.00000 AVER PRESS> 0.00000 -163.82654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 78.00000 6.46252 8.97829 8.65798 10.87384 FLUC PROP> 0.57453 6.48778 8.84292 0.35253 257.00382 FLUC INTERN> 6.44092 6.47413 0.00000 4.06753 3.42315 FLUC EXTERN> 7.07747 6.88449 0.00000 2.35461 0.00000 FLUC PRESS> 0.00000 171.33588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63181176E-02 1.63181176E-02 E AT STEP 0 : -406.64881 -406.64881 CORR. COEFFICIENT : 0.72607718 0.72607718 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.63860 244.34799 -640.98659 295.93623 DYNA PROP> 20.68146 -395.70509 251.02911 0.93352 202.31320 DYNA INTERN> 81.80104 112.40650 0.00000 41.25779 32.56887 DYNA EXTERN> -162.77170 -475.46617 0.00000 -270.78293 0.00000 DYNA PRESS> 0.00000 -134.87547 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 -395.80900 235.46120 -631.27020 285.17320 DYNA PROP> 22.10059 -394.33146 243.04728 1.47753 327.83009 DYNA INTERN> 91.99056 107.43615 0.00000 40.30216 37.77480 DYNA EXTERN> -162.64997 -472.76128 0.00000 -273.36261 0.00000 DYNA PRESS> 0.00000 -218.55339 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 -397.33943 261.43134 -658.77076 316.62631 DYNA PROP> 19.69273 -394.23523 267.66329 3.10419 848.23067 DYNA INTERN> 67.70731 106.48039 0.00000 36.85322 42.51580 DYNA EXTERN> -169.34056 -469.88734 0.00000 -273.09958 0.00000 DYNA PRESS> 0.00000 -565.48712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.33943 261.43134 -658.77076 316.62631 DYNA PROP> 19.69273 -394.92810 267.66329 2.41133 848.23067 DYNA INTERN> 67.70731 106.48039 0.00000 36.85322 42.51580 DYNA EXTERN> -169.34056 -469.88734 0.00000 -273.09958 0.00000 DYNA PRESS> 0.00000 -565.48712 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 -396.32784 239.79712 -636.12496 290.42455 DYNA PROP> 20.98035 -394.32838 247.04378 1.99946 416.84739 DYNA INTERN> 77.35048 107.96521 0.00000 40.60833 47.91902 DYNA EXTERN> -164.44018 -472.09974 0.00000 -273.42808 0.00000 DYNA PRESS> 0.00000 -277.89826 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 -396.35025 242.88858 -639.23883 294.16869 DYNA PROP> 21.19749 -394.20169 250.18014 2.14857 147.83165 DYNA INTERN> 73.69899 111.99713 0.00000 39.52622 44.18784 DYNA EXTERN> -164.93739 -471.72275 0.00000 -271.98887 0.00000 DYNA PRESS> 0.00000 -98.55443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99187 OLD TEMPERATURE - 294.1687 NEW TEMPERATURE - 289.4043 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4721042 VELOCITY : 5.58885919E-15 -5.66733189E-15 -3.97064360E-03 ANGULAR MOMENTUM : -64.952927 -154.15761 3.13268348E-11 KINETIC ENERGY : 2.77258342E-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> 39400 78.80000 -400.33738 238.90145 -639.23883 289.33978 DYNA PROP> 21.19749 -397.90476 246.19207 2.43262 147.35392 DYNA INTERN> 73.69899 111.99713 0.00000 39.52622 44.18784 DYNA EXTERN> -164.93739 -471.72275 0.00000 -271.98887 0.00000 DYNA PRESS> 0.00000 -98.23595 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 -400.53076 246.87332 -647.40409 298.99472 DYNA PROP> 21.13175 -398.16275 253.94923 2.36801 190.20656 DYNA INTERN> 75.51073 112.02838 0.00000 29.96832 39.59206 DYNA EXTERN> -161.25670 -475.91102 0.00000 -267.33585 0.00000 DYNA PRESS> 0.00000 -126.80438 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 -400.82540 239.33004 -640.15544 289.85886 DYNA PROP> 20.34508 -398.11865 246.06301 2.70674 -185.95709 DYNA INTERN> 79.35988 106.70996 0.00000 39.49996 35.34626 DYNA EXTERN> -152.06421 -480.74850 0.00000 -268.25879 0.00000 DYNA PRESS> 0.00000 123.97140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.82540 239.33004 -640.15544 289.85886 DYNA PROP> 20.34508 -397.54985 246.06301 3.27555 -185.95709 DYNA INTERN> 79.35988 106.70996 0.00000 39.49996 35.34626 DYNA EXTERN> -152.06421 -480.74850 0.00000 -268.25879 0.00000 DYNA PRESS> 0.00000 123.97140 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 -400.46844 248.28349 -648.75193 300.70261 DYNA PROP> 21.11648 -398.26584 255.33498 2.20259 265.68203 DYNA INTERN> 89.71937 95.93421 0.00000 37.40274 42.81943 DYNA EXTERN> -154.49766 -488.41704 0.00000 -271.71298 0.00000 DYNA PRESS> 0.00000 -177.12136 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 -400.50031 242.99707 -643.49738 294.30009 DYNA PROP> 20.88461 -398.21071 249.96882 2.28960 137.61102 DYNA INTERN> 76.01362 102.40499 0.00000 49.66385 40.91921 DYNA EXTERN> -146.02725 -493.91887 0.00000 -272.55294 0.00000 DYNA PRESS> 0.00000 -91.74068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.50031 242.99707 -643.49738 294.30009 DYNA PROP> 20.88461 -397.94674 249.96882 2.55357 137.61102 DYNA INTERN> 76.01362 102.40499 0.00000 49.66385 40.91921 DYNA EXTERN> -146.02725 -493.91887 0.00000 -272.55294 0.00000 DYNA PRESS> 0.00000 -91.74068 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 -400.26564 247.92028 -648.18592 300.26272 DYNA PROP> 21.38137 -398.33219 255.08412 1.93345 253.42723 DYNA INTERN> 84.98350 104.08682 0.00000 34.73839 36.12896 DYNA EXTERN> -152.83258 -482.65144 0.00000 -272.63958 0.00000 DYNA PRESS> 0.00000 -168.95149 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 -400.66011 257.31952 -657.97963 311.64639 DYNA PROP> 20.25006 -398.30756 263.91945 2.35255 269.09975 DYNA INTERN> 77.55065 102.69140 0.00000 43.15193 33.06266 DYNA EXTERN> -153.91991 -488.87081 0.00000 -271.64555 0.00000 DYNA PRESS> 0.00000 -179.39983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.97795 246.86605 -645.84400 298.98591 AVER PROP> 20.77679 -396.67174 253.78448 2.30621 248.82137 AVER INTERN> 79.60104 107.51950 0.00000 38.25306 36.73134 AVER EXTERN> -156.90673 -479.01526 0.00000 -272.02695 0.00000 AVER PRESS> 0.00000 -165.88092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 80.00000 1.97200 8.49557 8.92139 10.28921 FLUC PROP> 0.58302 1.94357 8.28567 0.37444 246.62196 FLUC INTERN> 6.30219 6.41700 0.00000 5.03325 4.25935 FLUC EXTERN> 7.52018 9.46254 0.00000 2.20592 0.00000 FLUC PRESS> 0.00000 164.41464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.77343484E-03 -5.77343484E-03 E AT STEP 0 : -393.78214 -393.78214 CORR. COEFFICIENT : -0.85751752 -0.85751752 VELOCITIES HAVE BEEN SCALED - 0.99017 OLD TEMPERATURE - 311.6464 NEW TEMPERATURE - 305.5481 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4965679 VELOCITY : 4.51783006E-15 -5.05987876E-15 -1.31902977E-03 ANGULAR MOMENTUM : -37.942342 -223.88051 -7.79415017E-11 KINETIC ENERGY : 3.05965178E-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> 40000 80.00000 -405.74945 252.23019 -657.97963 305.48256 DYNA PROP> 20.25006 -403.55251 258.82838 2.19693 268.40071 DYNA INTERN> 77.55065 102.69140 0.00000 43.15193 33.06266 DYNA EXTERN> -153.91991 -488.87081 0.00000 -271.64555 0.00000 DYNA PRESS> 0.00000 -178.93381 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 -406.17900 243.43832 -649.61731 294.83450 DYNA PROP> 19.95926 -403.30604 249.68976 2.87296 116.54232 DYNA INTERN> 67.40022 115.62216 0.00000 45.97989 33.15840 DYNA EXTERN> -157.49712 -482.91917 0.00000 -271.36169 0.00000 DYNA PRESS> 0.00000 -77.69488 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 -406.56628 260.99788 -667.56416 316.10134 DYNA PROP> 19.42223 -403.30271 267.00456 3.26357 -4.24513 DYNA INTERN> 73.22131 95.14331 0.00000 40.95053 28.92123 DYNA EXTERN> -150.09490 -487.76479 0.00000 -267.94087 0.00000 DYNA PRESS> 0.00000 2.83009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.56628 260.99788 -667.56416 316.10134 DYNA PROP> 19.42223 -405.09911 267.00456 1.46717 -4.24513 DYNA INTERN> 73.22131 95.14331 0.00000 40.95053 28.92123 DYNA EXTERN> -150.09490 -487.76479 0.00000 -267.94087 0.00000 DYNA PRESS> 0.00000 2.83009 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 -405.80073 243.99397 -649.79470 295.50746 DYNA PROP> 20.51823 -403.43517 250.62458 2.36556 -24.19658 DYNA INTERN> 79.73583 98.78549 0.00000 33.60695 44.09816 DYNA EXTERN> -150.57029 -484.06174 0.00000 -271.38910 0.00000 DYNA PRESS> 0.00000 16.13105 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 -405.79452 239.00298 -644.79750 289.46274 DYNA PROP> 20.86796 -403.50157 245.84779 2.29295 306.71895 DYNA INTERN> 76.56259 111.66335 0.00000 39.38457 34.71363 DYNA EXTERN> -150.43615 -481.60882 0.00000 -275.07665 0.00000 DYNA PRESS> 0.00000 -204.47930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79452 239.00298 -644.79750 289.46274 DYNA PROP> 20.86796 -404.52492 245.84779 1.26960 306.71895 DYNA INTERN> 76.56259 111.66335 0.00000 39.38457 34.71363 DYNA EXTERN> -150.43615 -481.60882 0.00000 -275.07665 0.00000 DYNA PRESS> 0.00000 -204.47930 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 -405.95463 248.25379 -654.20842 300.66665 DYNA PROP> 20.45731 -403.54719 254.96674 2.40744 1018.57647 DYNA INTERN> 83.77384 108.52016 0.00000 37.57718 32.19882 DYNA EXTERN> -166.70494 -474.71144 0.00000 -274.86204 0.00000 DYNA PRESS> 0.00000 -679.05098 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 -406.07650 253.89824 -659.97473 307.50278 DYNA PROP> 20.72831 -403.52279 260.57816 2.55371 164.61181 DYNA INTERN> 74.25009 106.11962 0.00000 36.44334 38.14132 DYNA EXTERN> -162.48814 -477.67737 0.00000 -274.76360 0.00000 DYNA PRESS> 0.00000 -109.74121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07650 253.89824 -659.97473 307.50278 DYNA PROP> 20.72831 -403.93897 260.57816 2.13753 164.61181 DYNA INTERN> 74.25009 106.11962 0.00000 36.44334 38.14132 DYNA EXTERN> -162.48814 -477.67737 0.00000 -274.76360 0.00000 DYNA PRESS> 0.00000 -109.74121 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 -405.90185 258.12794 -664.02979 312.62548 DYNA PROP> 21.19844 -403.39292 265.04739 2.50894 89.50880 DYNA INTERN> 80.53214 109.21210 0.00000 22.45686 33.56552 DYNA EXTERN> -151.72487 -486.04789 0.00000 -272.02365 0.00000 DYNA PRESS> 0.00000 -59.67254 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 -404.97472 243.36703 -648.34175 294.74816 DYNA PROP> 22.14179 -403.42511 250.97196 1.54961 199.47555 DYNA INTERN> 81.26524 113.13213 0.00000 38.22276 32.31373 DYNA EXTERN> -150.67653 -491.13552 0.00000 -271.46357 0.00000 DYNA PRESS> 0.00000 -132.98370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98546 OLD TEMPERATURE - 294.7482 NEW TEMPERATURE - 286.2413 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4004138 VELOCITY : 1.26205300E-14 1.56157816E-15 4.54723185E-03 ANGULAR MOMENTUM : -63.174579 -139.22182 4.55346065E-10 KINETIC ENERGY : 3.63627738E-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> 40800 81.60000 -412.05748 236.28427 -648.34175 286.17004 DYNA PROP> 22.14179 -409.52319 243.88755 2.53430 198.63972 DYNA INTERN> 81.26524 113.13213 0.00000 38.22276 32.31373 DYNA EXTERN> -150.67653 -491.13552 0.00000 -271.46357 0.00000 DYNA PRESS> 0.00000 -132.42648 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 -412.63049 235.94948 -648.57997 285.76457 DYNA PROP> 20.94714 -410.39091 242.73423 2.23958 280.14690 DYNA INTERN> 87.51830 103.71241 0.00000 37.81689 31.04175 DYNA EXTERN> -151.36145 -489.72215 0.00000 -267.58572 0.00000 DYNA PRESS> 0.00000 -186.76460 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 -411.99345 235.24054 -647.23398 284.90595 DYNA PROP> 21.90479 -410.49514 242.94657 1.49831 -284.21536 DYNA INTERN> 86.94411 108.31956 0.00000 29.10096 35.00912 DYNA EXTERN> -149.10437 -487.02908 0.00000 -270.47428 0.00000 DYNA PRESS> 0.00000 189.47691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.12954 246.69562 -653.82516 298.77950 AVER PROP> 20.84454 -404.84658 253.54519 2.28296 258.47461 AVER INTERN> 79.60259 106.99308 0.00000 36.04268 35.82258 AVER EXTERN> -157.78146 -482.46740 0.00000 -272.03723 0.00000 AVER PRESS> 0.00000 -172.31640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 82.00000 2.83170 9.07611 9.01588 10.99232 FLUC PROP> 0.63705 2.80616 8.86978 0.40751 243.75371 FLUC INTERN> 6.30955 6.70767 0.00000 4.77367 3.79177 FLUC EXTERN> 6.39351 5.31126 0.00000 2.09455 0.00000 FLUC PRESS> 0.00000 162.50247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.82593019E-03 -6.82593019E-03 E AT STEP 0 : -401.43020 -401.43020 CORR. COEFFICIENT : -0.70219695 -0.70219695 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.99345 235.24054 -647.23398 284.90595 DYNA PROP> 21.90479 -409.35894 242.94657 2.63450 -284.21536 DYNA INTERN> 86.94411 108.31956 0.00000 29.10096 35.00912 DYNA EXTERN> -149.10437 -487.02908 0.00000 -270.47428 0.00000 DYNA PRESS> 0.00000 189.47691 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 -412.35389 236.49354 -648.84743 286.42350 DYNA PROP> 21.56339 -410.61521 243.94143 1.73867 296.26727 DYNA INTERN> 74.63090 109.07181 0.00000 33.30112 43.70250 DYNA EXTERN> -153.27137 -483.90146 0.00000 -272.38093 0.00000 DYNA PRESS> 0.00000 -197.51151 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 -412.74013 241.67416 -654.41428 292.69788 DYNA PROP> 21.12842 -410.59394 248.66303 2.14619 688.35827 DYNA INTERN> 86.15006 102.71264 0.00000 35.99307 37.62511 DYNA EXTERN> -161.69303 -485.27148 0.00000 -269.93066 0.00000 DYNA PRESS> 0.00000 -458.90551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.74013 241.67416 -654.41428 292.69788 DYNA PROP> 21.12842 -408.86709 248.66303 3.87304 688.35827 DYNA INTERN> 86.15006 102.71264 0.00000 35.99307 37.62511 DYNA EXTERN> -161.69303 -485.27148 0.00000 -269.93066 0.00000 DYNA PRESS> 0.00000 -458.90551 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 -412.81260 238.03607 -650.84868 288.29170 DYNA PROP> 21.66265 -410.76903 245.48178 2.04357 322.01038 DYNA INTERN> 81.15593 102.47554 0.00000 42.59576 33.53316 DYNA EXTERN> -153.93945 -484.00834 0.00000 -272.66128 0.00000 DYNA PRESS> 0.00000 -214.67359 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 -413.11991 243.67998 -656.79988 295.12718 DYNA PROP> 21.08671 -410.64794 250.65190 2.47197 255.32901 DYNA INTERN> 80.10829 99.68787 0.00000 39.50715 39.90201 DYNA EXTERN> -147.57974 -492.43723 0.00000 -275.98822 0.00000 DYNA PRESS> 0.00000 -170.21934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03571 OLD TEMPERATURE - 295.1272 NEW TEMPERATURE - 316.5844 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4823113 VELOCITY : 6.10963251E-15 -9.29386873E-15 -6.52850891E-03 ANGULAR MOMENTUM : 26.412518 -98.707316 3.58382209E-11 KINETIC ENERGY : 7.49533090E-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> 41400 82.80000 -395.48773 261.31215 -656.79988 316.48197 DYNA PROP> 21.08671 -393.16368 268.29167 2.32405 258.18011 DYNA INTERN> 80.10829 99.68787 0.00000 39.50715 39.90201 DYNA EXTERN> -147.57974 -492.43723 0.00000 -275.98822 0.00000 DYNA PRESS> 0.00000 -172.12008 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 -395.42470 254.41576 -649.84046 308.12956 DYNA PROP> 21.95323 -392.85901 261.68825 2.56569 361.49402 DYNA INTERN> 81.88521 98.25847 0.00000 40.54430 34.77124 DYNA EXTERN> -148.17798 -480.51015 0.00000 -276.61155 0.00000 DYNA PRESS> 0.00000 -240.99601 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 -395.79518 261.33337 -657.12855 316.50767 DYNA PROP> 20.83770 -392.69913 268.15501 3.09605 51.72531 DYNA INTERN> 80.42070 105.90207 0.00000 37.31782 35.86817 DYNA EXTERN> -146.51589 -494.76887 0.00000 -275.35255 0.00000 DYNA PRESS> 0.00000 -34.48354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.79518 261.33337 -657.12855 316.50767 DYNA PROP> 20.83770 -394.89331 268.15501 0.90187 51.72531 DYNA INTERN> 80.42070 105.90207 0.00000 37.31782 35.86817 DYNA EXTERN> -146.51589 -494.76887 0.00000 -275.35255 0.00000 DYNA PRESS> 0.00000 -34.48354 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 -394.44935 227.40009 -621.84944 275.41018 DYNA PROP> 22.54670 -392.69934 235.57711 1.75001 -2.23383 DYNA INTERN> 88.22322 121.11431 0.00000 36.17183 39.81631 DYNA EXTERN> -158.02884 -473.44951 0.00000 -275.69677 0.00000 DYNA PRESS> 0.00000 1.48922 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 -395.23547 250.99631 -646.23178 303.98818 DYNA PROP> 21.76688 -392.48446 258.18697 2.75101 160.62609 DYNA INTERN> 87.84826 97.79353 0.00000 37.08850 31.39729 DYNA EXTERN> -145.17688 -479.96428 0.00000 -275.21821 0.00000 DYNA PRESS> 0.00000 -107.08406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.23547 250.99631 -646.23178 303.98818 DYNA PROP> 21.76688 -389.15526 258.18697 6.08021 160.62609 DYNA INTERN> 87.84826 97.79353 0.00000 37.08850 31.39729 DYNA EXTERN> -145.17688 -479.96428 0.00000 -275.21821 0.00000 DYNA PRESS> 0.00000 -107.08406 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 -395.28733 242.99189 -638.27922 294.29382 DYNA PROP> 21.72964 -392.81936 250.32540 2.46797 487.39161 DYNA INTERN> 84.24492 99.07176 0.00000 38.54699 39.82347 DYNA EXTERN> -149.57155 -469.55901 0.00000 -280.83579 0.00000 DYNA PRESS> 0.00000 -324.92774 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 -394.70250 240.51636 -635.21886 291.29563 DYNA PROP> 22.55375 -392.79371 248.18117 1.90879 -54.15188 DYNA INTERN> 87.54280 110.96333 0.00000 35.26339 31.31920 DYNA EXTERN> -146.02768 -477.37429 0.00000 -276.90562 0.00000 DYNA PRESS> 0.00000 36.10125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.27058 243.70441 -645.97499 295.15677 AVER PROP> 21.51990 -399.85870 250.93906 2.41188 245.64544 AVER INTERN> 82.96050 106.61446 0.00000 36.43860 36.01020 AVER EXTERN> -153.89080 -478.96281 0.00000 -275.14513 0.00000 AVER PRESS> 0.00000 -163.76363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 84.00000 8.71180 8.41444 9.78214 10.19095 FLUC PROP> 0.67413 8.77386 8.29613 0.38233 220.54484 FLUC INTERN> 6.15253 7.12877 0.00000 4.66494 4.43209 FLUC EXTERN> 6.99219 7.59190 0.00000 3.36650 0.00000 FLUC PRESS> 0.00000 147.02989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.57671809E-02 2.57671809E-02 E AT STEP 0 : -412.75518 -412.75518 CORR. COEFFICIENT : 0.84778383 0.84778383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.70250 240.51636 -635.21886 291.29563 DYNA PROP> 22.55375 -391.53642 248.18117 3.16607 -54.15188 DYNA INTERN> 87.54280 110.96333 0.00000 35.26339 31.31920 DYNA EXTERN> -146.02768 -477.37429 0.00000 -276.90562 0.00000 DYNA PRESS> 0.00000 36.10125 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 -394.76918 243.67427 -638.44345 295.12027 DYNA PROP> 22.18733 -392.75805 251.13725 2.01113 337.84144 DYNA INTERN> 89.61986 107.43130 0.00000 28.20962 39.14448 DYNA EXTERN> -146.84796 -479.42645 0.00000 -276.57430 0.00000 DYNA PRESS> 0.00000 -225.22763 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 -394.92980 237.26460 -632.19440 287.35735 DYNA PROP> 21.22930 -392.59205 244.50256 2.33775 -303.94778 DYNA INTERN> 73.89947 112.71751 0.00000 35.27773 35.87466 DYNA EXTERN> -148.65330 -465.16198 0.00000 -276.14849 0.00000 DYNA PRESS> 0.00000 202.63185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.92980 237.26460 -632.19440 287.35735 DYNA PROP> 21.22930 -392.55003 244.50256 2.37977 -303.94778 DYNA INTERN> 73.89947 112.71751 0.00000 35.27773 35.87466 DYNA EXTERN> -148.65330 -465.16198 0.00000 -276.14849 0.00000 DYNA PRESS> 0.00000 202.63185 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 -395.50647 252.09483 -647.60131 305.31863 DYNA PROP> 20.39799 -392.71368 259.13061 2.79279 34.21881 DYNA INTERN> 77.65619 110.59436 0.00000 33.84070 30.01784 DYNA EXTERN> -158.05258 -462.52550 0.00000 -279.13232 0.00000 DYNA PRESS> 0.00000 -22.81254 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 -395.22291 251.51107 -646.73398 304.61162 DYNA PROP> 21.53214 -392.69732 258.73301 2.52559 -200.13819 DYNA INTERN> 83.56474 99.52500 0.00000 28.72496 30.47067 DYNA EXTERN> -154.90953 -458.76687 0.00000 -275.34295 0.00000 DYNA PRESS> 0.00000 133.42546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.22291 251.51107 -646.73398 304.61162 DYNA PROP> 21.53214 -394.92400 258.73301 0.29892 -200.13819 DYNA INTERN> 83.56474 99.52500 0.00000 28.72496 30.47067 DYNA EXTERN> -154.90953 -458.76687 0.00000 -275.34295 0.00000 DYNA PRESS> 0.00000 133.42546 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 -395.52633 253.43821 -648.96453 306.94562 DYNA PROP> 20.97380 -392.65797 260.24931 2.86836 45.88255 DYNA INTERN> 72.54045 115.15625 0.00000 35.96439 35.95680 DYNA EXTERN> -157.65739 -476.16324 0.00000 -274.76179 0.00000 DYNA PRESS> 0.00000 -30.58837 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 -395.10672 248.91983 -644.02655 301.47330 DYNA PROP> 21.43303 -392.53287 255.96784 2.57385 -110.35033 DYNA INTERN> 77.21395 105.67731 0.00000 31.23055 31.33881 DYNA EXTERN> -135.61343 -479.37005 0.00000 -274.50369 0.00000 DYNA PRESS> 0.00000 73.56689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.10672 248.91983 -644.02655 301.47330 DYNA PROP> 21.43303 -392.06869 255.96784 3.03803 -110.35033 DYNA INTERN> 77.21395 105.67731 0.00000 31.23055 31.33881 DYNA EXTERN> -135.61343 -479.37005 0.00000 -274.50369 0.00000 DYNA PRESS> 0.00000 73.56689 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 -395.23070 259.41631 -654.64701 314.18586 DYNA PROP> 20.78406 -392.56532 266.14312 2.66538 159.82188 DYNA INTERN> 83.47942 94.26004 0.00000 38.35701 34.65729 DYNA EXTERN> -160.01131 -467.69469 0.00000 -277.69476 0.00000 DYNA PRESS> 0.00000 -106.54792 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 -394.56056 240.20590 -634.76646 290.91963 DYNA PROP> 21.88586 -392.65994 247.61808 1.90062 195.89838 DYNA INTERN> 87.13779 94.14129 0.00000 40.20067 37.17166 DYNA EXTERN> -145.51374 -468.81439 0.00000 -279.08973 0.00000 DYNA PRESS> 0.00000 -130.59892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.56056 240.20590 -634.76646 290.91963 DYNA PROP> 21.88586 -393.29867 247.61808 1.26189 195.89838 DYNA INTERN> 87.13779 94.14129 0.00000 40.20067 37.17166 DYNA EXTERN> -145.51374 -468.81439 0.00000 -279.08973 0.00000 DYNA PRESS> 0.00000 -130.59892 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 -394.79432 243.69875 -638.49307 295.14992 DYNA PROP> 22.07909 -392.68801 251.04151 2.10631 378.51117 DYNA INTERN> 92.10451 93.69224 0.00000 45.36082 29.56408 DYNA EXTERN> -148.97275 -475.44409 0.00000 -274.79787 0.00000 DYNA PRESS> 0.00000 -252.34078 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 -394.66093 243.67161 -638.33254 295.11704 DYNA PROP> 22.06213 -392.61196 251.03358 2.04896 217.48160 DYNA INTERN> 86.22356 116.10691 0.00000 39.74292 33.29819 DYNA EXTERN> -159.79865 -476.23660 0.00000 -277.66886 0.00000 DYNA PRESS> 0.00000 -144.98773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.06160 245.87796 -640.93956 297.78921 AVER PROP> 21.47022 -392.66158 253.07820 2.40001 246.30881 AVER INTERN> 83.25801 107.65280 0.00000 35.44505 34.25771 AVER EXTERN> -152.24081 -472.16432 0.00000 -277.14800 0.00000 AVER PRESS> 0.00000 -164.20587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 86.00000 0.38774 8.52460 8.75310 10.32437 FLUC PROP> 0.63234 0.07929 8.26351 0.40967 255.25497 FLUC INTERN> 6.18687 6.99394 0.00000 4.38585 4.08925 FLUC EXTERN> 6.63518 7.62745 0.00000 2.09343 0.00000 FLUC PRESS> 0.00000 170.16998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38572909E-04 1.38572909E-04 E AT STEP 0 : -392.73094 -392.73094 CORR. COEFFICIENT : 0.50452151 0.50452151 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.66093 243.67161 -638.33254 295.11704 DYNA PROP> 22.06213 -392.06011 251.03358 2.60081 217.48160 DYNA INTERN> 86.22356 116.10691 0.00000 39.74292 33.29819 DYNA EXTERN> -159.79865 -476.23660 0.00000 -277.66886 0.00000 DYNA PRESS> 0.00000 -144.98773 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 -394.94808 236.77040 -631.71848 286.75881 DYNA PROP> 21.27647 -392.68886 243.97019 2.25922 -314.50155 DYNA INTERN> 78.32092 111.57032 0.00000 43.95516 34.60137 DYNA EXTERN> -156.18816 -466.71478 0.00000 -277.26332 0.00000 DYNA PRESS> 0.00000 209.66770 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 -394.08980 233.22268 -627.31248 282.46207 DYNA PROP> 22.67635 -392.68290 241.27206 1.40690 59.78213 DYNA INTERN> 87.05685 114.62732 0.00000 40.09861 38.81274 DYNA EXTERN> -150.30408 -482.31215 0.00000 -275.29177 0.00000 DYNA PRESS> 0.00000 -39.85475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98967 OLD TEMPERATURE - 282.4621 NEW TEMPERATURE - 276.6580 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.020979 VELOCITY : -6.18438043E-16 -1.49700391E-14 -1.29722556E-02 ANGULAR MOMENTUM : -34.603776 -380.66822 -4.92160703E-11 KINETIC ENERGY : 0.29593328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.32192 227.99056 -627.31248 276.12531 DYNA PROP> 22.67635 -396.64122 236.03880 2.68070 59.18385 DYNA INTERN> 87.05685 114.62732 0.00000 40.09861 38.81274 DYNA EXTERN> -150.30408 -482.31215 0.00000 -275.29177 0.00000 DYNA PRESS> 0.00000 -39.45590 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 -400.15538 239.10544 -639.26082 289.58683 DYNA PROP> 21.46909 -397.82951 246.11350 2.32588 303.30719 DYNA INTERN> 79.66775 109.40205 0.00000 41.74659 40.44409 DYNA EXTERN> -160.29326 -476.14590 0.00000 -274.08214 0.00000 DYNA PRESS> 0.00000 -202.20479 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 -399.91823 235.06948 -634.98771 284.69878 DYNA PROP> 21.68220 -397.62882 242.27723 2.28940 310.07609 DYNA INTERN> 80.35561 114.94282 0.00000 37.21180 35.71019 DYNA EXTERN> -154.92057 -474.27084 0.00000 -274.01671 0.00000 DYNA PRESS> 0.00000 -206.71739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99211 OLD TEMPERATURE - 284.6988 NEW TEMPERATURE - 280.2265 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.015119 VELOCITY : -4.51139063E-16 -7.61847992E-15 2.00248313E-03 ANGULAR MOMENTUM : -54.898372 -32.108413 1.04645487E-10 KINETIC ENERGY : 7.05180902E-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> 43400 86.80000 -403.62146 231.36625 -634.98771 280.21370 DYNA PROP> 21.68220 -401.21709 238.57328 2.40437 309.66368 DYNA INTERN> 80.35561 114.94282 0.00000 37.21180 35.71019 DYNA EXTERN> -154.92057 -474.27084 0.00000 -274.01671 0.00000 DYNA PRESS> 0.00000 -206.44245 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 -403.51219 238.09688 -641.60908 288.36535 DYNA PROP> 21.68087 -401.39065 245.33403 2.12155 523.63967 DYNA INTERN> 87.90662 118.35604 0.00000 27.87130 37.27037 DYNA EXTERN> -161.30820 -478.10700 0.00000 -273.59820 0.00000 DYNA PRESS> 0.00000 -349.09312 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 -403.41398 233.23061 -636.64460 282.47168 DYNA PROP> 22.24177 -401.37547 240.58178 2.03851 127.38671 DYNA INTERN> 84.65723 116.65955 0.00000 34.24703 30.01893 DYNA EXTERN> -163.28888 -465.15120 0.00000 -273.78725 0.00000 DYNA PRESS> 0.00000 -84.92447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.41398 233.23061 -636.64460 282.47168 DYNA PROP> 22.24177 -398.58477 240.58178 4.82921 127.38671 DYNA INTERN> 84.65723 116.65955 0.00000 34.24703 30.01893 DYNA EXTERN> -163.28888 -465.15120 0.00000 -273.78725 0.00000 DYNA PRESS> 0.00000 -84.92447 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 -403.79728 250.47128 -654.26856 303.35230 DYNA PROP> 21.67019 -401.54024 257.58928 2.25705 626.56422 DYNA INTERN> 92.19098 103.68254 0.00000 30.12220 28.00297 DYNA EXTERN> -160.49517 -472.70301 0.00000 -275.06908 0.00000 DYNA PRESS> 0.00000 -417.70948 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 -403.50993 243.71687 -647.22680 295.17186 DYNA PROP> 21.32154 -401.51592 250.91743 1.99402 123.01890 DYNA INTERN> 82.65461 108.87211 0.00000 40.01592 35.25725 DYNA EXTERN> -169.57200 -472.76377 0.00000 -271.69092 0.00000 DYNA PRESS> 0.00000 -82.01260 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> 43800 87.60000 -403.50993 243.71687 -647.22680 295.17186 DYNA PROP> 21.32154 -399.40476 250.91743 4.10517 123.01890 DYNA INTERN> 82.65461 108.87211 0.00000 40.01592 35.25725 DYNA EXTERN> -169.57200 -472.76377 0.00000 -271.69092 0.00000 DYNA PRESS> 0.00000 -82.01260 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 -403.90069 246.17136 -650.07205 298.14455 DYNA PROP> 21.39607 -401.57530 253.09338 2.32539 246.65376 DYNA INTERN> 84.05368 100.21872 0.00000 28.74011 38.25795 DYNA EXTERN> -164.75152 -465.02137 0.00000 -271.56962 0.00000 DYNA PRESS> 0.00000 -164.43584 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 -403.35639 239.77274 -643.12913 290.39502 DYNA PROP> 22.19449 -401.56470 247.35109 1.79169 230.28629 DYNA INTERN> 94.28316 113.23458 0.00000 36.11539 29.93297 DYNA EXTERN> -164.04950 -480.71156 0.00000 -271.93417 0.00000 DYNA PRESS> 0.00000 -153.52420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.30187 246.63200 -647.93387 298.70245 AVER PROP> 21.29558 -398.95816 253.66395 2.34371 265.46915 AVER INTERN> 81.36360 107.92112 0.00000 35.53644 33.77157 AVER EXTERN> -158.91079 -473.71114 0.00000 -273.90467 0.00000 AVER PRESS> 0.00000 -176.97943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 88.00000 3.48764 8.69268 8.58677 10.52793 FLUC PROP> 0.59457 3.48349 8.51791 0.38392 234.86214 FLUC INTERN> 5.86120 6.68546 0.00000 4.20116 3.74047 FLUC EXTERN> 5.46212 5.86859 0.00000 2.20988 0.00000 FLUC PRESS> 0.00000 156.57476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.03341183E-02 -1.03341183E-02 E AT STEP 0 : -393.78593 -393.78593 CORR. COEFFICIENT : -0.85638218 -0.85638218 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35639 239.77274 -643.12913 290.39502 DYNA PROP> 22.19449 -401.06117 247.35109 2.29522 230.28629 DYNA INTERN> 94.28316 113.23458 0.00000 36.11539 29.93297 DYNA EXTERN> -164.04950 -480.71156 0.00000 -271.93417 0.00000 DYNA PRESS> 0.00000 -153.52420 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 -404.36869 255.34976 -659.71845 309.26075 DYNA PROP> 20.85883 -401.52970 261.93374 2.83899 -67.84995 DYNA INTERN> 79.17549 107.36433 0.00000 32.91973 34.54966 DYNA EXTERN> -154.66616 -487.85435 0.00000 -271.20716 0.00000 DYNA PRESS> 0.00000 45.23330 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 -403.43478 244.60014 -648.03491 296.24161 DYNA PROP> 21.87099 -401.70892 252.10520 1.72585 322.88563 DYNA INTERN> 88.91647 109.96216 0.00000 28.86771 31.52038 DYNA EXTERN> -156.36476 -474.23526 0.00000 -276.70161 0.00000 DYNA PRESS> 0.00000 -215.25709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43478 244.60014 -648.03491 296.24161 DYNA PROP> 21.87099 -400.38605 252.10520 3.04872 322.88563 DYNA INTERN> 88.91647 109.96216 0.00000 28.86771 31.52038 DYNA EXTERN> -156.36476 -474.23526 0.00000 -276.70161 0.00000 DYNA PRESS> 0.00000 -215.25709 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 -403.95116 246.14602 -650.09718 298.11387 DYNA PROP> 21.41244 -401.62884 253.18832 2.32231 767.78023 DYNA INTERN> 88.83354 110.59376 0.00000 28.60404 35.71886 DYNA EXTERN> -159.29250 -480.12147 0.00000 -274.43341 0.00000 DYNA PRESS> 0.00000 -511.85349 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 -404.10951 257.54559 -661.65510 311.92018 DYNA PROP> 20.96040 -401.33331 264.21998 2.77620 -5.95797 DYNA INTERN> 77.33202 114.02579 0.00000 28.23742 27.35202 DYNA EXTERN> -154.87292 -480.41818 0.00000 -273.31124 0.00000 DYNA PRESS> 0.00000 3.97198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.10951 257.54559 -661.65510 311.92018 DYNA PROP> 20.96040 -401.70208 264.21998 2.40743 -5.95797 DYNA INTERN> 77.33202 114.02579 0.00000 28.23742 27.35202 DYNA EXTERN> -154.87292 -480.41818 0.00000 -273.31124 0.00000 DYNA PRESS> 0.00000 3.97198 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 -403.44576 255.25609 -658.70185 309.14731 DYNA PROP> 21.31300 -401.45313 262.34660 1.99262 164.59659 DYNA INTERN> 72.98312 119.30243 0.00000 38.08215 32.29781 DYNA EXTERN> -175.73970 -473.73197 0.00000 -271.89569 0.00000 DYNA PRESS> 0.00000 -109.73106 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 -403.54662 236.46614 -640.01275 286.39031 DYNA PROP> 21.98821 -401.62275 243.69887 1.92387 381.34897 DYNA INTERN> 98.81844 101.18296 0.00000 28.13306 29.56361 DYNA EXTERN> -154.96961 -465.98936 0.00000 -276.75186 0.00000 DYNA PRESS> 0.00000 -254.23265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54662 236.46614 -640.01275 286.39031 DYNA PROP> 21.98821 -399.23103 243.69887 4.31559 381.34897 DYNA INTERN> 98.81844 101.18296 0.00000 28.13306 29.56361 DYNA EXTERN> -154.96961 -465.98936 0.00000 -276.75186 0.00000 DYNA PRESS> 0.00000 -254.23265 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 -403.58531 245.70611 -649.29142 297.58109 DYNA PROP> 21.84527 -401.67978 252.99905 1.90553 -126.04350 DYNA INTERN> 80.75929 99.12320 0.00000 35.68935 35.98720 DYNA EXTERN> -153.72064 -474.57246 0.00000 -272.55735 0.00000 DYNA PRESS> 0.00000 84.02900 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 -403.79361 253.12245 -656.91606 306.56321 DYNA PROP> 21.16099 -401.50325 259.80692 2.29036 322.31841 DYNA INTERN> 81.49502 107.00838 0.00000 30.66395 36.00985 DYNA EXTERN> -161.18425 -476.16844 0.00000 -274.74057 0.00000 DYNA PRESS> 0.00000 -214.87894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.79361 253.12245 -656.91606 306.56321 DYNA PROP> 21.16099 -398.02572 259.80692 5.76789 322.31841 DYNA INTERN> 81.49502 107.00838 0.00000 30.66395 36.00985 DYNA EXTERN> -161.18425 -476.16844 0.00000 -274.74057 0.00000 DYNA PRESS> 0.00000 -214.87894 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 -403.89630 238.06835 -641.96465 288.33079 DYNA PROP> 20.75912 -401.63127 244.76544 2.26503 545.38376 DYNA INTERN> 85.94592 109.92993 0.00000 32.80565 30.89035 DYNA EXTERN> -150.07961 -479.58699 0.00000 -271.86991 0.00000 DYNA PRESS> 0.00000 -363.58917 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 -403.37517 234.56964 -637.94481 284.09341 DYNA PROP> 22.00501 -401.71641 241.94365 1.65876 223.25598 DYNA INTERN> 91.93039 102.21579 0.00000 36.85488 36.66646 DYNA EXTERN> -155.87462 -473.11101 0.00000 -276.62670 0.00000 DYNA PRESS> 0.00000 -148.83732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.84757 245.14572 -648.99328 296.90237 AVER PROP> 21.18804 -401.54693 252.04745 2.30063 244.40020 AVER INTERN> 82.14131 108.32103 0.00000 34.34420 33.43554 AVER EXTERN> -155.66557 -477.75826 0.00000 -273.81153 0.00000 AVER PRESS> 0.00000 -162.93346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 90.00000 0.36134 8.48104 8.69291 10.27161 FLUC PROP> 0.62311 0.10137 8.28931 0.38109 275.67202 FLUC INTERN> 6.57159 6.81136 0.00000 3.57877 4.21130 FLUC EXTERN> 7.73322 7.01144 0.00000 1.80111 0.00000 FLUC PRESS> 0.00000 183.78135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.88733243E-05 -5.88733243E-05 E AT STEP 0 : -401.51747 -401.51747 CORR. COEFFICIENT : -0.16765280 -0.16765280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.37517 234.56964 -637.94481 284.09341 DYNA PROP> 22.00501 -401.20680 241.94365 2.16837 223.25598 DYNA INTERN> 91.93039 102.21579 0.00000 36.85488 36.66646 DYNA EXTERN> -155.87462 -473.11101 0.00000 -276.62670 0.00000 DYNA PRESS> 0.00000 -148.83732 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 -403.66389 239.78800 -643.45189 290.41350 DYNA PROP> 21.12016 -401.63255 246.76767 2.03134 -301.46042 DYNA INTERN> 79.29439 90.61487 0.00000 42.96119 33.73422 DYNA EXTERN> -137.33364 -476.30831 0.00000 -276.41460 0.00000 DYNA PRESS> 0.00000 200.97361 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 -404.40037 244.39451 -648.79488 295.99257 DYNA PROP> 19.89803 -401.58069 250.71698 2.81968 595.40853 DYNA INTERN> 80.70702 103.78657 0.00000 35.75629 33.91111 DYNA EXTERN> -157.70224 -468.86910 0.00000 -276.38453 0.00000 DYNA PRESS> 0.00000 -396.93902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.40037 244.39451 -648.79488 295.99257 DYNA PROP> 19.89803 -402.69520 250.71698 1.70517 595.40853 DYNA INTERN> 80.70702 103.78657 0.00000 35.75629 33.91111 DYNA EXTERN> -157.70224 -468.86910 0.00000 -276.38453 0.00000 DYNA PRESS> 0.00000 -396.93902 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 -403.69898 242.87105 -646.57004 294.14747 DYNA PROP> 20.95017 -401.71881 249.78285 1.98018 482.95939 DYNA INTERN> 80.31176 111.15656 0.00000 32.28617 27.37273 DYNA EXTERN> -164.33104 -459.57441 0.00000 -273.79181 0.00000 DYNA PRESS> 0.00000 -321.97292 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 -403.58850 233.72330 -637.31181 283.06839 DYNA PROP> 21.15647 -401.69811 240.64327 1.89039 339.62565 DYNA INTERN> 86.16389 108.09991 0.00000 35.62540 39.11734 DYNA EXTERN> -159.93528 -472.27544 0.00000 -274.10762 0.00000 DYNA PRESS> 0.00000 -226.41710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.58850 233.72330 -637.31181 283.06839 DYNA PROP> 21.15647 -402.46705 240.64327 1.12145 339.62565 DYNA INTERN> 86.16389 108.09991 0.00000 35.62540 39.11734 DYNA EXTERN> -159.93528 -472.27544 0.00000 -274.10762 0.00000 DYNA PRESS> 0.00000 -226.41710 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 -403.91225 250.00827 -653.92052 302.79154 DYNA PROP> 20.26773 -401.60827 256.35773 2.30398 39.61565 DYNA INTERN> 77.76406 103.79867 0.00000 32.29192 34.71942 DYNA EXTERN> -159.11341 -466.57222 0.00000 -276.80896 0.00000 DYNA PRESS> 0.00000 -26.41043 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 -403.69054 242.02741 -645.71796 293.12571 DYNA PROP> 20.27727 -401.50809 248.44962 2.18245 -77.39992 DYNA INTERN> 76.59116 103.72683 0.00000 35.25292 41.91354 DYNA EXTERN> -152.26003 -476.58823 0.00000 -274.35415 0.00000 DYNA PRESS> 0.00000 51.59995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.69054 242.02741 -645.71796 293.12571 DYNA PROP> 20.27727 -401.89023 248.44962 1.80031 -77.39992 DYNA INTERN> 76.59116 103.72683 0.00000 35.25292 41.91354 DYNA EXTERN> -152.26003 -476.58823 0.00000 -274.35415 0.00000 DYNA PRESS> 0.00000 51.59995 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 -404.25888 250.81104 -655.06992 303.76379 DYNA PROP> 19.44007 -401.70026 256.96589 2.55862 557.24129 DYNA INTERN> 70.64924 104.61612 0.00000 37.83576 32.49871 DYNA EXTERN> -145.74233 -474.81191 0.00000 -280.11552 0.00000 DYNA PRESS> 0.00000 -371.49419 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 -403.62716 235.00119 -638.62835 284.61607 DYNA PROP> 20.41992 -401.61198 241.66365 2.01519 -415.54690 DYNA INTERN> 80.04990 115.89073 0.00000 38.46938 30.93680 DYNA EXTERN> -156.04929 -470.42049 0.00000 -277.50539 0.00000 DYNA PRESS> 0.00000 277.03127 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> 45800 91.60000 -403.62716 235.00119 -638.62835 284.61607 DYNA PROP> 20.41992 -401.71055 241.66365 1.91661 -415.54690 DYNA INTERN> 80.04990 115.89073 0.00000 38.46938 30.93680 DYNA EXTERN> -156.04929 -470.42049 0.00000 -277.50539 0.00000 DYNA PRESS> 0.00000 277.03127 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 -403.62693 246.26280 -649.88973 298.25530 DYNA PROP> 19.88686 -401.57349 252.88946 2.05344 228.49457 DYNA INTERN> 67.80720 119.03774 0.00000 35.51296 35.34243 DYNA EXTERN> -151.04135 -480.02011 0.00000 -276.52861 0.00000 DYNA PRESS> 0.00000 -152.32971 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 -403.47087 247.57955 -651.05041 299.85005 DYNA PROP> 20.29535 -401.41963 254.10893 2.05123 683.87774 DYNA INTERN> 81.48591 99.35498 0.00000 40.84188 35.12898 DYNA EXTERN> -149.40028 -483.96674 0.00000 -274.49515 0.00000 DYNA PRESS> 0.00000 -455.91849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.81899 241.66332 -645.48231 292.68476 AVER PROP> 20.53016 -401.61576 248.27047 2.20323 259.48948 AVER INTERN> 78.10811 109.00246 0.00000 35.20810 34.14231 AVER EXTERN> -153.05371 -472.82119 0.00000 -276.06839 0.00000 AVER PRESS> 0.00000 -172.99298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 92.00000 0.36819 8.17742 8.42453 9.90389 FLUC PROP> 0.65430 0.08437 7.92809 0.38629 266.95214 FLUC INTERN> 6.72454 6.89154 0.00000 4.41838 4.35467 FLUC EXTERN> 7.03520 6.63570 0.00000 1.91963 0.00000 FLUC PRESS> 0.00000 177.96809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13226215E-04 1.13226215E-04 E AT STEP 0 : -401.67243 -401.67243 CORR. COEFFICIENT : 0.38740861 0.38740861 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47087 247.57955 -651.05041 299.85005 DYNA PROP> 20.29535 -399.99084 254.10893 3.48003 683.87774 DYNA INTERN> 81.48591 99.35498 0.00000 40.84188 35.12898 DYNA EXTERN> -149.40028 -483.96674 0.00000 -274.49515 0.00000 DYNA PRESS> 0.00000 -455.91849 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 -403.88849 246.86000 -650.74849 298.97858 DYNA PROP> 19.77975 -401.55606 253.02296 2.33243 318.60752 DYNA INTERN> 74.99929 93.95950 0.00000 35.04966 45.79429 DYNA EXTERN> -146.11865 -481.77360 0.00000 -272.65898 0.00000 DYNA PRESS> 0.00000 -212.40501 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 -403.56617 249.26750 -652.83367 301.89438 DYNA PROP> 20.08484 -401.48000 255.64021 2.08617 -124.07162 DYNA INTERN> 69.42020 114.84880 0.00000 35.56926 44.89538 DYNA EXTERN> -153.37336 -493.55664 0.00000 -270.63731 0.00000 DYNA PRESS> 0.00000 82.71441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56617 249.26750 -652.83367 301.89438 DYNA PROP> 20.08484 -399.15997 255.64021 4.40619 -124.07162 DYNA INTERN> 69.42020 114.84880 0.00000 35.56926 44.89538 DYNA EXTERN> -153.37336 -493.55664 0.00000 -270.63731 0.00000 DYNA PRESS> 0.00000 82.71441 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 -403.70809 240.90234 -644.61043 291.76311 DYNA PROP> 19.95164 -401.70847 247.50643 1.99961 325.80736 DYNA INTERN> 72.68212 115.78643 0.00000 38.84433 35.55600 DYNA EXTERN> -161.20301 -473.92883 0.00000 -272.34747 0.00000 DYNA PRESS> 0.00000 -217.20491 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 -404.19276 238.05476 -642.24752 288.31433 DYNA PROP> 19.88088 -401.56780 244.30357 2.62496 658.33506 DYNA INTERN> 77.09839 108.12685 0.00000 41.66555 38.33914 DYNA EXTERN> -153.48478 -479.62511 0.00000 -274.36755 0.00000 DYNA PRESS> 0.00000 -438.89004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.19276 238.05476 -642.24752 288.31433 DYNA PROP> 19.88088 -402.56393 244.30357 1.62883 658.33506 DYNA INTERN> 77.09839 108.12685 0.00000 41.66555 38.33914 DYNA EXTERN> -153.48478 -479.62511 0.00000 -274.36755 0.00000 DYNA PRESS> 0.00000 -438.89004 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 -403.26552 221.75545 -625.02097 268.57381 DYNA PROP> 21.89632 -401.60531 228.96270 1.66021 -39.22546 DYNA INTERN> 89.87999 109.17919 0.00000 39.88000 31.71852 DYNA EXTERN> -145.47130 -479.77414 0.00000 -270.43324 0.00000 DYNA PRESS> 0.00000 26.15031 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 -403.82220 243.68042 -647.50262 295.12771 DYNA PROP> 20.34627 -401.53488 250.19237 2.28731 267.30445 DYNA INTERN> 68.32861 126.76684 0.00000 33.07363 36.27273 DYNA EXTERN> -166.14259 -473.48273 0.00000 -272.31911 0.00000 DYNA PRESS> 0.00000 -178.20297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.82220 243.68042 -647.50262 295.12771 DYNA PROP> 20.34627 -398.42145 250.19237 5.40075 267.30445 DYNA INTERN> 68.32861 126.76684 0.00000 33.07363 36.27273 DYNA EXTERN> -166.14259 -473.48273 0.00000 -272.31911 0.00000 DYNA PRESS> 0.00000 -178.20297 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 -404.06183 260.41053 -664.47237 315.38999 DYNA PROP> 20.49960 -401.58908 266.83047 2.47276 21.96787 DYNA INTERN> 75.65774 104.08026 0.00000 34.74203 31.35409 DYNA EXTERN> -159.22664 -478.31108 0.00000 -272.76877 0.00000 DYNA PRESS> 0.00000 -14.64525 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 -403.78047 241.16608 -644.94655 292.08253 DYNA PROP> 20.24073 -401.33916 247.46696 2.44130 412.98147 DYNA INTERN> 77.81602 109.46550 0.00000 36.38525 43.27575 DYNA EXTERN> -165.48580 -477.79073 0.00000 -268.61256 0.00000 DYNA PRESS> 0.00000 -275.32098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.78047 241.16608 -644.94655 292.08253 DYNA PROP> 20.24073 -400.82465 247.46696 2.95581 412.98147 DYNA INTERN> 77.81602 109.46550 0.00000 36.38525 43.27575 DYNA EXTERN> -165.48580 -477.79073 0.00000 -268.61256 0.00000 DYNA PRESS> 0.00000 -275.32098 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 -403.16388 230.12924 -633.29312 278.71552 DYNA PROP> 21.21983 -401.42827 237.19398 1.73561 488.02775 DYNA INTERN> 86.67899 116.14340 0.00000 41.61190 34.37918 DYNA EXTERN> -164.70019 -474.43162 0.00000 -272.97478 0.00000 DYNA PRESS> 0.00000 -325.35183 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 -404.25058 248.35714 -652.60773 300.79182 DYNA PROP> 20.06119 -401.37099 254.43552 2.87960 -97.00539 DYNA INTERN> 67.68591 102.72866 0.00000 34.79705 45.44729 DYNA EXTERN> -161.32756 -466.83059 0.00000 -275.10849 0.00000 DYNA PRESS> 0.00000 64.67026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.69628 245.43274 -649.12903 297.25000 AVER PROP> 20.40397 -401.51879 251.96245 2.17749 224.75563 AVER INTERN> 76.61923 109.54875 0.00000 37.34200 35.76490 AVER EXTERN> -157.28014 -478.98267 0.00000 -272.14109 0.00000 AVER PRESS> 0.00000 -149.83709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 94.00000 0.39925 8.88505 9.10634 10.76092 FLUC PROP> 0.71968 0.10953 8.65577 0.42246 276.74907 FLUC INTERN> 6.26696 6.72836 0.00000 5.05196 4.19859 FLUC EXTERN> 7.21921 6.78803 0.00000 2.17619 0.00000 FLUC PRESS> 0.00000 184.49938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39724967E-04 1.39724967E-04 E AT STEP 0 : -401.58873 -401.58873 CORR. COEFFICIENT : 0.36825051 0.36825051 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.25058 248.35714 -652.60773 300.79182 DYNA PROP> 20.06119 -399.38823 254.43552 4.86235 -97.00539 DYNA INTERN> 67.68591 102.72866 0.00000 34.79705 45.44729 DYNA EXTERN> -161.32756 -466.83059 0.00000 -275.10849 0.00000 DYNA PRESS> 0.00000 64.67026 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 -404.02479 249.94029 -653.96509 302.70921 DYNA PROP> 20.24308 -401.69992 256.20638 2.32488 359.41790 DYNA INTERN> 76.31662 105.60485 0.00000 39.08019 34.90362 DYNA EXTERN> -160.48853 -472.16973 0.00000 -277.21211 0.00000 DYNA PRESS> 0.00000 -239.61193 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 -403.66316 247.13019 -650.79335 299.30582 DYNA PROP> 21.43673 -401.72152 253.98780 1.94164 516.98976 DYNA INTERN> 89.48104 104.94885 0.00000 30.37957 32.05021 DYNA EXTERN> -162.52142 -469.18152 0.00000 -275.95008 0.00000 DYNA PRESS> 0.00000 -344.65984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66316 247.13019 -650.79335 299.30582 DYNA PROP> 21.43673 -402.32406 253.98780 1.33910 516.98976 DYNA INTERN> 89.48104 104.94885 0.00000 30.37957 32.05021 DYNA EXTERN> -162.52142 -469.18152 0.00000 -275.95008 0.00000 DYNA PRESS> 0.00000 -344.65984 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 -403.21294 250.23372 -653.44666 303.06458 DYNA PROP> 21.60222 -401.69531 257.34516 1.51763 424.18395 DYNA INTERN> 83.22862 91.68553 0.00000 39.58317 41.18349 DYNA EXTERN> -161.47777 -470.89157 0.00000 -276.75812 0.00000 DYNA PRESS> 0.00000 -282.78930 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 -403.90043 242.45194 -646.35238 293.63988 DYNA PROP> 20.42782 -401.60202 248.97190 2.29841 -71.72370 DYNA INTERN> 88.53691 104.39196 0.00000 32.23587 37.50101 DYNA EXTERN> -155.57438 -477.11708 0.00000 -276.32665 0.00000 DYNA PRESS> 0.00000 47.81580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.90043 242.45194 -646.35238 293.63988 DYNA PROP> 20.42782 -401.32214 248.97190 2.57829 -71.72370 DYNA INTERN> 88.53691 104.39196 0.00000 32.23587 37.50101 DYNA EXTERN> -155.57438 -477.11708 0.00000 -276.32665 0.00000 DYNA PRESS> 0.00000 47.81580 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 -402.94172 233.37416 -636.31588 282.64553 DYNA PROP> 21.86230 -401.48133 240.70191 1.46039 2.58714 DYNA INTERN> 87.01761 110.67092 0.00000 29.85822 39.66510 DYNA EXTERN> -158.17034 -473.04950 0.00000 -272.30788 0.00000 DYNA PRESS> 0.00000 -1.72476 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 -403.66740 244.35669 -648.02409 295.94676 DYNA PROP> 20.24935 -401.47372 250.97061 2.19368 11.38019 DYNA INTERN> 71.55224 125.53221 0.00000 40.90803 34.62894 DYNA EXTERN> -158.11413 -489.29369 0.00000 -273.23768 0.00000 DYNA PRESS> 0.00000 -7.58679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66740 244.35669 -648.02409 295.94676 DYNA PROP> 20.24935 -402.21736 250.97061 1.45004 11.38019 DYNA INTERN> 71.55224 125.53221 0.00000 40.90803 34.62894 DYNA EXTERN> -158.11413 -489.29369 0.00000 -273.23768 0.00000 DYNA PRESS> 0.00000 -7.58679 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 -403.28953 235.09539 -638.38492 284.73016 DYNA PROP> 20.63216 -401.42689 241.87128 1.86263 -229.65369 DYNA INTERN> 75.33341 110.60259 0.00000 37.90422 39.46898 DYNA EXTERN> -148.44370 -478.17110 0.00000 -275.07932 0.00000 DYNA PRESS> 0.00000 153.10246 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 -403.80351 244.58703 -648.39054 296.22573 DYNA PROP> 19.47858 -401.29788 250.86489 2.50563 155.86205 DYNA INTERN> 70.34451 110.59576 0.00000 39.70641 44.08912 DYNA EXTERN> -161.19168 -477.80958 0.00000 -274.12507 0.00000 DYNA PRESS> 0.00000 -103.90803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.80351 244.58703 -648.39054 296.22573 DYNA PROP> 19.47858 -402.11263 250.86489 1.69088 155.86205 DYNA INTERN> 70.34451 110.59576 0.00000 39.70641 44.08912 DYNA EXTERN> -161.19168 -477.80958 0.00000 -274.12507 0.00000 DYNA PRESS> 0.00000 -103.90803 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 -402.81854 232.16532 -634.98385 281.18147 DYNA PROP> 21.61864 -401.41120 239.69183 1.40734 390.85411 DYNA INTERN> 81.92226 111.18645 0.00000 42.66118 36.47906 DYNA EXTERN> -156.46823 -478.41208 0.00000 -272.35249 0.00000 DYNA PRESS> 0.00000 -260.56941 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 -403.19256 245.87905 -649.07161 297.79053 DYNA PROP> 20.44846 -401.18193 252.78497 2.01063 12.50560 DYNA INTERN> 73.93472 116.73440 0.00000 43.85537 32.83326 DYNA EXTERN> -161.34165 -485.97014 0.00000 -269.11759 0.00000 DYNA PRESS> 0.00000 -8.33707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.69429 246.31644 -650.01072 298.32026 AVER PROP> 20.55903 -401.48963 252.93693 2.20466 269.26996 AVER INTERN> 78.47745 108.74893 0.00000 36.44327 35.68526 AVER EXTERN> -157.57622 -477.13964 0.00000 -274.64976 0.00000 AVER PRESS> 0.00000 -179.51331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 96.00000 0.37307 8.16942 8.39360 9.89420 FLUC PROP> 0.61001 0.16162 7.96149 0.37624 250.30417 FLUC INTERN> 5.99101 7.65473 0.00000 4.36392 3.76770 FLUC EXTERN> 6.46638 6.76405 0.00000 2.33619 0.00000 FLUC PRESS> 0.00000 166.86945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.81771422E-04 4.81771422E-04 E AT STEP 0 : -401.73076 -401.73076 CORR. COEFFICIENT : 0.86053443 0.86053443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19256 245.87905 -649.07161 297.79053 DYNA PROP> 20.44846 -402.69615 252.78497 0.49641 12.50560 DYNA INTERN> 73.93472 116.73440 0.00000 43.85537 32.83326 DYNA EXTERN> -161.34165 -485.97014 0.00000 -269.11759 0.00000 DYNA PRESS> 0.00000 -8.33707 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 -403.14533 240.42242 -643.56775 291.18187 DYNA PROP> 21.40291 -401.18260 247.40112 1.96273 41.40077 DYNA INTERN> 81.69685 105.55301 0.00000 42.94091 40.08553 DYNA EXTERN> -156.28329 -490.06010 0.00000 -267.50066 0.00000 DYNA PRESS> 0.00000 -27.60051 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 -404.11572 264.02691 -668.14263 319.76988 DYNA PROP> 19.75036 -401.16439 270.08342 2.95133 696.95230 DYNA INTERN> 76.19195 116.12807 0.00000 39.71832 23.53916 DYNA EXTERN> -171.41079 -482.06317 0.00000 -270.24617 0.00000 DYNA PRESS> 0.00000 -464.63487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.11572 264.02691 -668.14263 319.76988 DYNA PROP> 19.75036 -401.54375 270.08342 2.57197 696.95230 DYNA INTERN> 76.19195 116.12807 0.00000 39.71832 23.53916 DYNA EXTERN> -171.41079 -482.06317 0.00000 -270.24617 0.00000 DYNA PRESS> 0.00000 -464.63487 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 -402.96822 237.95697 -640.92519 288.19590 DYNA PROP> 21.96583 -401.33986 245.18679 1.62836 -67.83993 DYNA INTERN> 93.67574 100.40369 0.00000 35.38427 32.42798 DYNA EXTERN> -156.34575 -474.03182 0.00000 -272.43929 0.00000 DYNA PRESS> 0.00000 45.22662 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 -403.34846 259.28523 -662.63369 314.02711 DYNA PROP> 20.86560 -401.35131 266.14421 1.99715 159.83981 DYNA INTERN> 74.94650 109.94621 0.00000 35.63736 32.78992 DYNA EXTERN> -148.13928 -499.43786 0.00000 -268.37654 0.00000 DYNA PRESS> 0.00000 -106.55987 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> 48400 96.80000 -403.34846 259.28523 -662.63369 314.02711 DYNA PROP> 20.86560 -399.58259 266.14421 3.76587 159.83981 DYNA INTERN> 74.94650 109.94621 0.00000 35.63736 32.78992 DYNA EXTERN> -148.13928 -499.43786 0.00000 -268.37654 0.00000 DYNA PRESS> 0.00000 -106.55987 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 -403.42967 235.70586 -639.13553 285.46952 DYNA PROP> 20.44266 -401.48385 242.51944 1.94582 786.49564 DYNA INTERN> 77.55139 114.95358 0.00000 38.01372 35.11505 DYNA EXTERN> -166.56343 -461.63603 0.00000 -276.56982 0.00000 DYNA PRESS> 0.00000 -524.33043 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 -404.05980 240.10529 -644.16509 290.79778 DYNA PROP> 19.95772 -401.30712 246.21397 2.75268 588.21959 DYNA INTERN> 87.73627 100.97635 0.00000 47.28759 33.28225 DYNA EXTERN> -169.42568 -469.02608 0.00000 -274.99579 0.00000 DYNA PRESS> 0.00000 -392.14640 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> 48600 97.20000 -404.05980 240.10529 -644.16509 290.79778 DYNA PROP> 19.95772 -401.97609 246.21397 2.08371 588.21959 DYNA INTERN> 87.73627 100.97635 0.00000 47.28759 33.28225 DYNA EXTERN> -169.42568 -469.02608 0.00000 -274.99579 0.00000 DYNA PRESS> 0.00000 -392.14640 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 -403.23974 239.06178 -642.30152 289.53396 DYNA PROP> 21.14444 -401.32509 245.97268 1.91464 489.51064 DYNA INTERN> 85.45389 108.25841 0.00000 36.64055 35.43879 DYNA EXTERN> -155.68719 -479.78266 0.00000 -272.62331 0.00000 DYNA PRESS> 0.00000 -326.34042 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 -403.06938 236.15571 -639.22509 286.01434 DYNA PROP> 21.25800 -401.29622 243.27426 1.77316 269.03362 DYNA INTERN> 81.58026 118.50883 0.00000 35.19800 25.48021 DYNA EXTERN> -157.05334 -471.15963 0.00000 -271.77941 0.00000 DYNA PRESS> 0.00000 -179.35575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.06938 236.15571 -639.22509 286.01434 DYNA PROP> 21.25800 -402.47180 243.27426 0.59758 269.03362 DYNA INTERN> 81.58026 118.50883 0.00000 35.19800 25.48021 DYNA EXTERN> -157.05334 -471.15963 0.00000 -271.77941 0.00000 DYNA PRESS> 0.00000 -179.35575 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 -403.67636 239.33498 -643.01134 289.86484 DYNA PROP> 20.26584 -401.21844 245.82615 2.45791 -244.35096 DYNA INTERN> 79.81061 110.43589 0.00000 36.26174 29.49654 DYNA EXTERN> -156.98190 -472.18095 0.00000 -269.85327 0.00000 DYNA PRESS> 0.00000 162.90064 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 -403.94436 244.73754 -648.68191 296.40802 DYNA PROP> 20.39195 -401.22756 251.03098 2.71680 368.89832 DYNA INTERN> 79.94362 109.46194 0.00000 38.04006 30.54706 DYNA EXTERN> -153.07490 -480.76925 0.00000 -272.83043 0.00000 DYNA PRESS> 0.00000 -245.93221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.50893 244.92547 -648.43440 296.63563 AVER PROP> 20.62031 -401.28691 251.58733 2.22202 254.74448 AVER INTERN> 79.95769 109.55610 0.00000 37.83776 33.29138 AVER EXTERN> -159.57555 -477.72018 0.00000 -271.78160 0.00000 AVER PRESS> 0.00000 -169.82965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 98.00000 0.36169 9.06145 9.26907 10.97456 FLUC PROP> 0.59556 0.10418 8.85899 0.38111 262.11227 FLUC INTERN> 6.13382 6.86451 0.00000 3.27983 3.98608 FLUC EXTERN> 6.56693 7.60180 0.00000 2.34633 0.00000 FLUC PRESS> 0.00000 174.74151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.25882511E-04 -1.25882511E-04 E AT STEP 0 : -401.22391 -401.22391 CORR. COEFFICIENT : -0.34880891 -0.34880891 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.94436 244.73754 -648.68191 296.40802 DYNA PROP> 20.39195 -400.81247 251.03098 3.13189 368.89832 DYNA INTERN> 79.94362 109.46194 0.00000 38.04006 30.54706 DYNA EXTERN> -153.07490 -480.76925 0.00000 -272.83043 0.00000 DYNA PRESS> 0.00000 -245.93221 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 -404.11517 255.64792 -659.76309 309.62187 DYNA PROP> 19.65223 -401.29955 261.64647 2.81562 319.20651 DYNA INTERN> 71.15117 101.69721 0.00000 40.96799 36.28311 DYNA EXTERN> -158.33178 -480.97720 0.00000 -270.55359 0.00000 DYNA PRESS> 0.00000 -212.80434 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 -404.36250 265.40718 -669.76968 321.44156 DYNA PROP> 19.47236 -401.21336 271.16027 3.14914 524.92705 DYNA INTERN> 79.36132 105.52897 0.00000 37.73358 27.95206 DYNA EXTERN> -169.19080 -479.47512 0.00000 -271.67970 0.00000 DYNA PRESS> 0.00000 -349.95137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.36250 265.40718 -669.76968 321.44156 DYNA PROP> 19.47236 -401.80839 271.16027 2.55411 524.92705 DYNA INTERN> 79.36132 105.52897 0.00000 37.73358 27.95206 DYNA EXTERN> -169.19080 -479.47512 0.00000 -271.67970 0.00000 DYNA PRESS> 0.00000 -349.95137 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 -403.21406 236.82806 -640.04212 286.82864 DYNA PROP> 20.70127 -401.09018 243.44271 2.12388 272.44336 DYNA INTERN> 72.78547 111.89706 0.00000 41.74882 31.44935 DYNA EXTERN> -146.12508 -480.59017 0.00000 -271.20757 0.00000 DYNA PRESS> 0.00000 -181.62890 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 -402.99787 237.91625 -640.91411 288.14657 DYNA PROP> 20.71609 -401.03370 244.68015 1.96417 -318.75400 DYNA INTERN> 75.29694 124.84144 0.00000 35.98219 31.13777 DYNA EXTERN> -146.39245 -494.20061 0.00000 -267.57941 0.00000 DYNA PRESS> 0.00000 212.50267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.99787 237.91625 -640.91411 288.14657 DYNA PROP> 20.71609 -401.01437 244.68015 1.98349 -318.75400 DYNA INTERN> 75.29694 124.84144 0.00000 35.98219 31.13777 DYNA EXTERN> -146.39245 -494.20061 0.00000 -267.57941 0.00000 DYNA PRESS> 0.00000 212.50267 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 -403.30086 249.57644 -652.87730 302.26854 DYNA PROP> 21.07700 -401.20869 256.30943 2.09217 723.35809 DYNA INTERN> 83.72155 113.60328 0.00000 39.69335 33.27477 DYNA EXTERN> -168.88686 -478.86998 0.00000 -275.41342 0.00000 DYNA PRESS> 0.00000 -482.23872 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 -403.85870 253.74560 -657.60430 307.31792 DYNA PROP> 20.25755 -401.25163 259.94282 2.60707 82.04787 DYNA INTERN> 72.70263 114.18898 0.00000 32.26143 38.22907 DYNA EXTERN> -159.54874 -481.39896 0.00000 -274.03871 0.00000 DYNA PRESS> 0.00000 -54.69858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99289 OLD TEMPERATURE - 307.3179 NEW TEMPERATURE - 302.9610 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.168987 VELOCITY : 1.88170318E-14 -3.81995341E-14 1.26406370E-02 ANGULAR MOMENTUM : -295.17603 -445.71281 7.62354520E-10 KINETIC ENERGY : 0.28099638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.08141 249.52289 -657.60430 302.20368 DYNA PROP> 20.25755 -406.01646 255.71941 2.06495 81.66908 DYNA INTERN> 72.70263 114.18898 0.00000 32.26143 38.22907 DYNA EXTERN> -159.54874 -481.39896 0.00000 -274.03871 0.00000 DYNA PRESS> 0.00000 -54.44605 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 -407.71126 253.25901 -660.97027 306.72860 DYNA PROP> 20.39399 -405.68440 259.63605 2.02686 289.93100 DYNA INTERN> 79.75132 108.63323 0.00000 26.95531 34.91993 DYNA EXTERN> -159.55461 -475.62224 0.00000 -276.05321 0.00000 DYNA PRESS> 0.00000 -193.28734 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 -408.24635 252.90418 -661.15052 306.29885 DYNA PROP> 19.69338 -405.77095 258.92780 2.47539 471.35518 DYNA INTERN> 85.19521 100.89871 0.00000 39.67830 30.47685 DYNA EXTERN> -161.40860 -479.83724 0.00000 -276.15375 0.00000 DYNA PRESS> 0.00000 -314.23678 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> 49800 99.60000 -408.24635 252.90418 -661.15052 306.29885 DYNA PROP> 19.69338 -406.76083 258.92780 1.48552 471.35518 DYNA INTERN> 85.19521 100.89871 0.00000 39.67830 30.47685 DYNA EXTERN> -161.40860 -479.83724 0.00000 -276.15375 0.00000 DYNA PRESS> 0.00000 -314.23678 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 -407.83877 242.61353 -650.45230 293.83557 DYNA PROP> 20.03507 -405.72069 248.98153 2.11808 111.62980 DYNA INTERN> 73.09247 113.25551 0.00000 37.16102 37.71468 DYNA EXTERN> -155.98266 -479.79367 0.00000 -275.89964 0.00000 DYNA PRESS> 0.00000 -74.41987 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 -408.21510 266.39884 -674.61394 322.64259 DYNA PROP> 20.39278 -405.81168 272.72402 2.40342 263.92591 DYNA INTERN> 71.12333 107.85435 0.00000 34.26092 29.60504 DYNA EXTERN> -153.44314 -488.00748 0.00000 -276.00695 0.00000 DYNA PRESS> 0.00000 -175.95061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.18093 246.21409 -651.39503 298.19631 AVER PROP> 20.51165 -403.01196 252.72106 2.16897 264.55429 AVER INTERN> 79.18559 107.86334 0.00000 37.55746 32.39828 AVER EXTERN> -155.95026 -479.17320 0.00000 -273.27623 0.00000 AVER PRESS> 0.00000 -176.36953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 100.00000 2.20173 8.91873 9.19723 10.80171 FLUC PROP> 0.63508 2.20684 8.71252 0.38630 250.91959 FLUC INTERN> 6.12415 6.70617 0.00000 4.30490 3.60510 FLUC EXTERN> 7.23198 6.63655 0.00000 2.66279 0.00000 FLUC PRESS> 0.00000 167.27972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.44735610E-03 -6.44735610E-03 E AT STEP 0 : -399.78506 -399.78506 CORR. COEFFICIENT : -0.84337540 -0.84337540 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.21510 266.39884 -674.61394 322.64259 DYNA PROP> 20.39278 -405.14784 272.72402 3.06726 263.92591 DYNA INTERN> 71.12333 107.85435 0.00000 34.26092 29.60504 DYNA EXTERN> -153.44314 -488.00748 0.00000 -276.00695 0.00000 DYNA PRESS> 0.00000 -175.95061 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 -407.42873 242.73313 -650.16186 293.98042 DYNA PROP> 21.02546 -405.52700 249.46514 1.90173 575.63089 DYNA INTERN> 85.85124 106.68168 0.00000 31.18656 38.55227 DYNA EXTERN> -163.18628 -476.51114 0.00000 -272.73619 0.00000 DYNA PRESS> 0.00000 -383.75393 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 -407.36940 246.91455 -654.28395 299.04465 DYNA PROP> 20.94437 -405.36109 253.54926 2.00831 156.30798 DYNA INTERN> 78.84518 106.75801 0.00000 34.30327 35.54782 DYNA EXTERN> -158.14590 -485.42407 0.00000 -266.16826 0.00000 DYNA PRESS> 0.00000 -104.20532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.36940 246.91455 -654.28395 299.04465 DYNA PROP> 20.94437 -405.62638 253.54926 1.74302 156.30798 DYNA INTERN> 78.84518 106.75801 0.00000 34.30327 35.54782 DYNA EXTERN> -158.14590 -485.42407 0.00000 -266.16826 0.00000 DYNA PRESS> 0.00000 -104.20532 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 -407.37284 244.68995 -652.06279 296.35038 DYNA PROP> 20.48869 -405.35201 251.47512 2.02083 489.25029 DYNA INTERN> 80.61605 109.11216 0.00000 34.71151 38.21149 DYNA EXTERN> -164.62801 -476.81257 0.00000 -273.27342 0.00000 DYNA PRESS> 0.00000 -326.16686 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 -408.08390 266.61609 -674.69999 322.90570 DYNA PROP> 18.89734 -405.40381 272.48849 2.68009 254.94251 DYNA INTERN> 69.97468 91.41152 0.00000 41.69078 35.52143 DYNA EXTERN> -155.98633 -483.73294 0.00000 -273.57913 0.00000 DYNA PRESS> 0.00000 -169.96167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.08390 266.61609 -674.69999 322.90570 DYNA PROP> 18.89734 -407.15996 272.48849 0.92394 254.94251 DYNA INTERN> 69.97468 91.41152 0.00000 41.69078 35.52143 DYNA EXTERN> -155.98633 -483.73294 0.00000 -273.57913 0.00000 DYNA PRESS> 0.00000 -169.96167 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 -407.95520 251.74136 -659.69656 304.89052 DYNA PROP> 19.44319 -405.53222 257.68426 2.42298 -208.44813 DYNA INTERN> 61.09248 107.10340 0.00000 37.96072 36.27526 DYNA EXTERN> -142.81136 -486.16591 0.00000 -273.15114 0.00000 DYNA PRESS> 0.00000 138.96542 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 -407.94567 243.84657 -651.79224 295.32894 DYNA PROP> 19.82014 -405.68372 249.85600 2.26195 315.40192 DYNA INTERN> 73.88947 118.88276 0.00000 40.77088 35.33332 DYNA EXTERN> -156.50751 -489.29096 0.00000 -274.87020 0.00000 DYNA PRESS> 0.00000 -210.26795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94567 243.84657 -651.79224 295.32894 DYNA PROP> 19.82014 -407.88734 249.85600 0.05832 315.40192 DYNA INTERN> 73.88947 118.88276 0.00000 40.77088 35.33332 DYNA EXTERN> -156.50751 -489.29096 0.00000 -274.87020 0.00000 DYNA PRESS> 0.00000 -210.26795 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 -407.46796 247.62647 -655.09442 299.90688 DYNA PROP> 20.45386 -405.62518 254.01855 1.84278 -55.13130 DYNA INTERN> 81.41265 111.50632 0.00000 40.67708 26.85935 DYNA EXTERN> -162.14159 -478.87713 0.00000 -274.53110 0.00000 DYNA PRESS> 0.00000 36.75420 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 -407.37217 238.00126 -645.37343 288.24954 DYNA PROP> 20.55901 -405.57661 244.42888 1.79556 253.84046 DYNA INTERN> 89.22528 110.71997 0.00000 36.35077 42.67787 DYNA EXTERN> -162.58468 -488.18081 0.00000 -273.58182 0.00000 DYNA PRESS> 0.00000 -169.22697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.37217 238.00126 -645.37343 288.24954 DYNA PROP> 20.55901 -406.27417 244.42888 1.09800 253.84046 DYNA INTERN> 89.22528 110.71997 0.00000 36.35077 42.67787 DYNA EXTERN> -162.58468 -488.18081 0.00000 -273.58182 0.00000 DYNA PRESS> 0.00000 -169.22697 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 -407.93596 251.37723 -659.31319 304.44952 DYNA PROP> 19.33038 -405.45037 257.21081 2.48559 77.36567 DYNA INTERN> 76.18993 102.96412 0.00000 30.33954 41.50328 DYNA EXTERN> -161.24139 -475.89956 0.00000 -273.16911 0.00000 DYNA PRESS> 0.00000 -51.57711 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 -407.77555 239.03033 -646.80587 289.49587 DYNA PROP> 19.64283 -405.39501 245.18630 2.38053 103.46792 DYNA INTERN> 81.94851 103.60207 0.00000 32.82363 29.74468 DYNA EXTERN> -147.88944 -475.36814 0.00000 -271.66718 0.00000 DYNA PRESS> 0.00000 -68.97861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.64215 245.27333 -652.91548 297.05693 AVER PROP> 20.30138 -405.52788 251.61934 2.11427 241.41571 AVER INTERN> 78.38797 108.84109 0.00000 37.10184 34.97382 AVER EXTERN> -157.11647 -482.14238 0.00000 -272.96136 0.00000 AVER PRESS> 0.00000 -160.94381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 102.00000 0.33576 8.05539 8.26817 9.75609 FLUC PROP> 0.62738 0.11548 7.85024 0.35221 264.41132 FLUC INTERN> 5.96780 6.71012 0.00000 4.87773 4.58065 FLUC EXTERN> 6.81416 6.42721 0.00000 2.47068 0.00000 FLUC PRESS> 0.00000 176.27421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.35958107E-05 -6.35958107E-05 E AT STEP 0 : -405.49605 -405.49605 CORR. COEFFICIENT : -0.15897450 -0.15897450 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.77555 239.03033 -646.80587 289.49587 DYNA PROP> 19.64283 -407.69357 245.18630 0.08197 103.46792 DYNA INTERN> 81.94851 103.60207 0.00000 32.82363 29.74468 DYNA EXTERN> -147.88944 -475.36814 0.00000 -271.66718 0.00000 DYNA PRESS> 0.00000 -68.97861 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 -407.99765 258.18955 -666.18719 312.70009 DYNA PROP> 19.68588 -405.32159 264.09596 2.67606 567.57178 DYNA INTERN> 78.75100 94.86526 0.00000 36.11450 38.95711 DYNA EXTERN> -165.51874 -476.16563 0.00000 -273.19071 0.00000 DYNA PRESS> 0.00000 -378.38119 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 -408.06561 245.28085 -653.34647 297.06604 DYNA PROP> 19.70468 -405.41305 251.19517 2.65257 164.39803 DYNA INTERN> 74.06549 113.30015 0.00000 36.16843 37.30124 DYNA EXTERN> -158.82850 -482.70894 0.00000 -272.64434 0.00000 DYNA PRESS> 0.00000 -109.59869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.06561 245.28085 -653.34647 297.06604 DYNA PROP> 19.70468 -406.64953 251.19517 1.41609 164.39803 DYNA INTERN> 74.06549 113.30015 0.00000 36.16843 37.30124 DYNA EXTERN> -158.82850 -482.70894 0.00000 -272.64434 0.00000 DYNA PRESS> 0.00000 -109.59869 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 -407.54675 233.58599 -641.13274 282.90209 DYNA PROP> 21.19256 -405.54140 240.20460 2.00535 -71.87392 DYNA INTERN> 92.72730 101.68673 0.00000 31.20100 40.02455 DYNA EXTERN> -145.15414 -487.36408 0.00000 -274.25410 0.00000 DYNA PRESS> 0.00000 47.91595 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 -407.79715 241.42024 -649.21739 292.39035 DYNA PROP> 20.60983 -405.68319 247.79368 2.11395 192.47025 DYNA INTERN> 84.18035 105.61780 0.00000 39.15847 31.48521 DYNA EXTERN> -151.19037 -479.76479 0.00000 -278.70406 0.00000 DYNA PRESS> 0.00000 -128.31350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.79715 241.42024 -649.21739 292.39035 DYNA PROP> 20.60983 -406.32666 247.79368 1.47049 192.47025 DYNA INTERN> 84.18035 105.61780 0.00000 39.15847 31.48521 DYNA EXTERN> -151.19037 -479.76479 0.00000 -278.70406 0.00000 DYNA PRESS> 0.00000 -128.31350 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 -407.91529 255.39407 -663.30936 309.31442 DYNA PROP> 20.61820 -405.73691 261.71157 2.17838 238.53376 DYNA INTERN> 79.14519 97.80575 0.00000 31.03637 35.65713 DYNA EXTERN> -161.20383 -469.82423 0.00000 -275.92573 0.00000 DYNA PRESS> 0.00000 -159.02251 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 -407.48385 243.84538 -651.32922 295.32750 DYNA PROP> 20.90488 -405.79634 250.60143 1.68750 400.89501 DYNA INTERN> 76.82765 102.75900 0.00000 39.50763 38.13841 DYNA EXTERN> -159.00034 -475.75060 0.00000 -273.81098 0.00000 DYNA PRESS> 0.00000 -267.26334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.48385 243.84538 -651.32922 295.32750 DYNA PROP> 20.90488 -405.72056 250.60143 1.76328 400.89501 DYNA INTERN> 76.82765 102.75900 0.00000 39.50763 38.13841 DYNA EXTERN> -159.00034 -475.75060 0.00000 -273.81098 0.00000 DYNA PRESS> 0.00000 -267.26334 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 -407.19407 237.79080 -644.98486 287.99464 DYNA PROP> 21.01324 -405.69911 244.69686 1.49495 798.04642 DYNA INTERN> 81.66949 124.49628 0.00000 32.26833 38.64567 DYNA EXTERN> -169.41094 -479.29634 0.00000 -273.35736 0.00000 DYNA PRESS> 0.00000 -532.03095 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 -407.35555 248.04138 -655.39693 300.40939 DYNA PROP> 20.20128 -405.28825 254.40685 2.06730 -136.00271 DYNA INTERN> 73.93419 112.24631 0.00000 34.30869 36.23930 DYNA EXTERN> -150.81866 -499.26997 0.00000 -262.03678 0.00000 DYNA PRESS> 0.00000 90.66848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.35555 248.04138 -655.39693 300.40939 DYNA PROP> 20.20128 -405.03499 254.40685 2.32055 -136.00271 DYNA INTERN> 73.93419 112.24631 0.00000 34.30869 36.23930 DYNA EXTERN> -150.81866 -499.26997 0.00000 -262.03678 0.00000 DYNA PRESS> 0.00000 90.66848 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 -407.19907 236.74346 -643.94253 286.72618 DYNA PROP> 21.14320 -405.46011 243.43349 1.73897 419.15051 DYNA INTERN> 89.38158 104.01014 0.00000 37.57077 33.19677 DYNA EXTERN> -157.67826 -483.65407 0.00000 -266.76945 0.00000 DYNA PRESS> 0.00000 -279.43367 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 -407.99637 246.34091 -654.33728 298.34990 DYNA PROP> 19.67099 -405.58324 252.39214 2.41313 -34.91407 DYNA INTERN> 66.11339 109.86990 0.00000 37.30883 39.20938 DYNA EXTERN> -150.22079 -484.56586 0.00000 -272.05212 0.00000 DYNA PRESS> 0.00000 23.27605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.65281 244.87311 -652.52592 296.57222 AVER PROP> 20.18743 -405.52678 251.24967 2.12603 253.78302 AVER INTERN> 77.11021 110.22722 0.00000 35.61705 34.88948 AVER EXTERN> -156.29465 -481.27739 0.00000 -272.79785 0.00000 AVER PRESS> 0.00000 -169.18868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 104.00000 0.38003 9.39545 9.58379 11.37907 FLUC PROP> 0.66671 0.14510 9.20489 0.38724 275.44645 FLUC INTERN> 6.22314 7.28057 0.00000 3.83905 3.72152 FLUC EXTERN> 7.89131 8.82128 0.00000 3.77961 0.00000 FLUC PRESS> 0.00000 183.63096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.93478629E-06 9.93478629E-06 E AT STEP 0 : -405.53176 -405.53176 CORR. COEFFICIENT : 1.97645661E-02 1.97645661E-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> 52000 104.00000 -407.99637 246.34091 -654.33728 298.34990 DYNA PROP> 19.67099 -406.75239 252.39214 1.24398 -34.91407 DYNA INTERN> 66.11339 109.86990 0.00000 37.30883 39.20938 DYNA EXTERN> -150.22079 -484.56586 0.00000 -272.05212 0.00000 DYNA PRESS> 0.00000 23.27605 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 -407.64077 243.39466 -651.03543 294.78162 DYNA PROP> 19.62318 -405.51682 249.72982 2.12395 -481.12158 DYNA INTERN> 75.32544 115.39380 0.00000 32.72128 35.35109 DYNA EXTERN> -138.09256 -502.76259 0.00000 -268.97190 0.00000 DYNA PRESS> 0.00000 320.74772 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 -407.41635 242.71091 -650.12726 293.95352 DYNA PROP> 20.43673 -405.54543 249.35348 1.87092 612.88722 DYNA INTERN> 88.79054 110.82763 0.00000 37.46256 35.53977 DYNA EXTERN> -163.87150 -484.95867 0.00000 -273.91761 0.00000 DYNA PRESS> 0.00000 -408.59148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.41635 242.71091 -650.12726 293.95352 DYNA PROP> 20.43673 -404.77183 249.35348 2.64452 612.88722 DYNA INTERN> 88.79054 110.82763 0.00000 37.46256 35.53977 DYNA EXTERN> -163.87150 -484.95867 0.00000 -273.91761 0.00000 DYNA PRESS> 0.00000 -408.59148 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 -407.45065 252.38875 -659.83940 305.67459 DYNA PROP> 19.96730 -405.42580 258.99289 2.02485 341.37985 DYNA INTERN> 76.84055 99.83298 0.00000 33.77577 36.43253 DYNA EXTERN> -144.65483 -491.31540 0.00000 -270.75099 0.00000 DYNA PRESS> 0.00000 -227.58657 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 -407.38150 234.50245 -641.88395 284.01204 DYNA PROP> 20.98233 -405.51524 241.29787 1.86626 547.20925 DYNA INTERN> 83.96570 119.02226 0.00000 40.22070 34.79546 DYNA EXTERN> -164.65504 -482.67012 0.00000 -272.56290 0.00000 DYNA PRESS> 0.00000 -364.80616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.38150 234.50245 -641.88395 284.01204 DYNA PROP> 20.98233 -403.82202 241.29787 3.55948 547.20925 DYNA INTERN> 83.96570 119.02226 0.00000 40.22070 34.79546 DYNA EXTERN> -164.65504 -482.67012 0.00000 -272.56290 0.00000 DYNA PRESS> 0.00000 -364.80616 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 -407.14702 248.72375 -655.87078 301.23583 DYNA PROP> 21.39397 -405.59966 255.91380 1.54737 546.93775 DYNA INTERN> 76.55111 113.75219 0.00000 30.17871 36.78119 DYNA EXTERN> -155.56410 -483.78107 0.00000 -273.78881 0.00000 DYNA PRESS> 0.00000 -364.62517 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 -407.70435 241.13347 -648.83782 292.04303 DYNA PROP> 19.46412 -405.28331 247.57535 2.42104 88.53644 DYNA INTERN> 69.15084 115.39503 0.00000 34.47985 35.31738 DYNA EXTERN> -143.99717 -488.62024 0.00000 -270.56350 0.00000 DYNA PRESS> 0.00000 -59.02429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.70435 241.13347 -648.83782 292.04303 DYNA PROP> 19.46412 -404.69551 247.57535 3.00884 88.53644 DYNA INTERN> 69.15084 115.39503 0.00000 34.47985 35.31738 DYNA EXTERN> -143.99717 -488.62024 0.00000 -270.56350 0.00000 DYNA PRESS> 0.00000 -59.02429 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 -407.83610 263.98264 -671.81874 319.71627 DYNA PROP> 20.06211 -405.30230 270.27594 2.53379 383.76194 DYNA INTERN> 77.63178 109.06262 0.00000 28.77474 26.25803 DYNA EXTERN> -159.83704 -482.70724 0.00000 -271.00164 0.00000 DYNA PRESS> 0.00000 -255.84129 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 -407.67391 244.70533 -652.37924 296.36901 DYNA PROP> 21.28328 -405.46082 251.43602 2.21308 557.52815 DYNA INTERN> 85.13613 111.22792 0.00000 31.53684 35.38136 DYNA EXTERN> -155.78970 -485.60278 0.00000 -274.26901 0.00000 DYNA PRESS> 0.00000 -371.68543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.67391 244.70533 -652.37924 296.36901 DYNA PROP> 21.28328 -403.37528 251.43602 4.29863 557.52815 DYNA INTERN> 85.13613 111.22792 0.00000 31.53684 35.38136 DYNA EXTERN> -155.78970 -485.60278 0.00000 -274.26901 0.00000 DYNA PRESS> 0.00000 -371.68543 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 -408.09267 249.98752 -658.08019 302.76640 DYNA PROP> 20.65417 -405.55319 256.36689 2.53948 241.34646 DYNA INTERN> 73.48473 115.67455 0.00000 32.85616 31.59969 DYNA EXTERN> -156.35848 -482.08255 0.00000 -273.25429 0.00000 DYNA PRESS> 0.00000 -160.89764 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 -407.98734 247.11121 -655.09855 299.28283 DYNA PROP> 20.82573 -405.46142 253.72460 2.52592 333.43203 DYNA INTERN> 77.49335 98.78474 0.00000 40.90734 33.80017 DYNA EXTERN> -161.83435 -470.36041 0.00000 -273.88940 0.00000 DYNA PRESS> 0.00000 -222.28802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.66317 245.94530 -653.60847 297.87077 AVER PROP> 20.47328 -405.46999 252.52323 2.19318 261.26933 AVER INTERN> 77.32060 110.80650 0.00000 34.63367 34.55426 AVER EXTERN> -155.15284 -483.92218 0.00000 -271.84848 0.00000 AVER PRESS> 0.00000 -174.17955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 106.00000 0.33717 8.62198 8.82363 10.44230 FLUC PROP> 0.61581 0.11655 8.41752 0.35236 265.86454 FLUC INTERN> 5.80818 6.87514 0.00000 4.03288 4.24035 FLUC EXTERN> 7.28648 6.73121 0.00000 1.98947 0.00000 FLUC PRESS> 0.00000 177.24303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88640556E-04 1.88640556E-04 E AT STEP 0 : -405.56440 -405.56440 CORR. COEFFICIENT : 0.46722927 0.46722927 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.98734 247.11121 -655.09855 299.28283 DYNA PROP> 20.82573 -404.36855 253.72460 3.61879 333.43203 DYNA INTERN> 77.49335 98.78474 0.00000 40.90734 33.80017 DYNA EXTERN> -161.83435 -470.36041 0.00000 -273.88940 0.00000 DYNA PRESS> 0.00000 -222.28802 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 -407.63604 241.83616 -649.47220 292.89408 DYNA PROP> 21.44026 -405.51670 248.78842 2.11934 735.30296 DYNA INTERN> 83.56674 113.04433 0.00000 41.61241 29.38408 DYNA EXTERN> -164.03626 -479.55039 0.00000 -273.49312 0.00000 DYNA PRESS> 0.00000 -490.20197 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 -407.70324 243.77417 -651.47741 295.24126 DYNA PROP> 20.72796 -405.62551 250.55036 2.07773 205.96559 DYNA INTERN> 74.71738 118.85955 0.00000 35.59403 27.37666 DYNA EXTERN> -169.51628 -460.00046 0.00000 -278.50829 0.00000 DYNA PRESS> 0.00000 -137.31039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.70324 243.77417 -651.47741 295.24126 DYNA PROP> 20.72796 -406.27926 250.55036 1.42398 205.96559 DYNA INTERN> 74.71738 118.85955 0.00000 35.59403 27.37666 DYNA EXTERN> -169.51628 -460.00046 0.00000 -278.50829 0.00000 DYNA PRESS> 0.00000 -137.31039 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 -407.67712 241.88712 -649.56424 292.95580 DYNA PROP> 20.89588 -405.44559 248.73644 2.23153 481.97104 DYNA INTERN> 84.36830 114.53595 0.00000 32.51092 33.58258 DYNA EXTERN> -157.10464 -486.96769 0.00000 -270.48966 0.00000 DYNA PRESS> 0.00000 -321.31402 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 -407.75802 244.13842 -651.89644 295.68240 DYNA PROP> 20.61346 -405.31971 250.74445 2.43831 371.76093 DYNA INTERN> 78.18236 114.51485 0.00000 35.57379 38.61627 DYNA EXTERN> -166.78867 -485.00249 0.00000 -266.99255 0.00000 DYNA PRESS> 0.00000 -247.84062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.75802 244.13842 -651.89644 295.68240 DYNA PROP> 20.61346 -407.31014 250.74445 0.44788 371.76093 DYNA INTERN> 78.18236 114.51485 0.00000 35.57379 38.61627 DYNA EXTERN> -166.78867 -485.00249 0.00000 -266.99255 0.00000 DYNA PRESS> 0.00000 -247.84062 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 -407.41075 246.84905 -654.25980 298.96533 DYNA PROP> 21.26702 -405.19494 253.84479 2.21581 -534.85031 DYNA INTERN> 71.43457 104.62369 0.00000 37.04834 33.44555 DYNA EXTERN> -143.24248 -490.83745 0.00000 -266.73202 0.00000 DYNA PRESS> 0.00000 356.56687 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 -407.84263 227.19416 -635.03680 275.16078 DYNA PROP> 21.57483 -405.44844 234.28493 2.39420 199.00735 DYNA INTERN> 84.25638 116.83054 0.00000 27.31049 40.87389 DYNA EXTERN> -139.98343 -496.26171 0.00000 -268.06295 0.00000 DYNA PRESS> 0.00000 -132.67157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.84263 227.19416 -635.03680 275.16078 DYNA PROP> 21.57483 -409.35041 234.28493 -1.50777 199.00735 DYNA INTERN> 84.25638 116.83054 0.00000 27.31049 40.87389 DYNA EXTERN> -139.98343 -496.26171 0.00000 -268.06295 0.00000 DYNA PRESS> 0.00000 -132.67157 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 -407.60042 250.74278 -658.34320 303.68113 DYNA PROP> 21.61200 -405.35745 257.99044 2.24296 84.88905 DYNA INTERN> 84.95353 106.88413 0.00000 30.26261 27.11179 DYNA EXTERN> -150.03797 -491.83959 0.00000 -265.67770 0.00000 DYNA PRESS> 0.00000 -56.59270 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 -408.31212 253.82386 -662.13598 307.41270 DYNA PROP> 20.22827 -405.22292 260.15930 3.08920 -163.67948 DYNA INTERN> 76.92516 106.96843 0.00000 33.42192 30.99688 DYNA EXTERN> -161.34149 -480.35128 0.00000 -268.75559 0.00000 DYNA PRESS> 0.00000 109.11965 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> 53800 107.60000 -408.31212 253.82386 -662.13598 307.41270 DYNA PROP> 20.22827 -406.52909 260.15930 1.78303 -163.67948 DYNA INTERN> 76.92516 106.96843 0.00000 33.42192 30.99688 DYNA EXTERN> -161.34149 -480.35128 0.00000 -268.75559 0.00000 DYNA PRESS> 0.00000 109.11965 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 -407.55348 244.00973 -651.56321 295.52655 DYNA PROP> 21.77452 -405.39058 251.11966 2.16290 848.73183 DYNA INTERN> 81.07421 110.69325 0.00000 37.03042 25.25320 DYNA EXTERN> -158.12091 -475.44550 0.00000 -272.04788 0.00000 DYNA PRESS> 0.00000 -565.82122 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 -408.04143 244.45323 -652.49466 296.06369 DYNA PROP> 20.79823 -405.25989 251.24300 2.78154 110.76024 DYNA INTERN> 78.06053 111.03015 0.00000 28.56520 29.85005 DYNA EXTERN> -142.82396 -488.96557 0.00000 -268.21105 0.00000 DYNA PRESS> 0.00000 -73.84016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.70255 244.64067 -652.34322 296.29070 AVER PROP> 20.97752 -405.40000 251.54915 2.30255 234.50161 AVER INTERN> 79.54080 110.21651 0.00000 34.23385 33.51195 AVER EXTERN> -156.26630 -483.73812 0.00000 -269.84190 0.00000 AVER PRESS> 0.00000 -156.33441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 108.00000 0.43989 8.42874 8.72470 10.20827 FLUC PROP> 0.73676 0.12571 8.14808 0.47176 269.84648 FLUC INTERN> 6.37227 6.96435 0.00000 4.01797 4.11310 FLUC EXTERN> 6.47969 6.79442 0.00000 2.97184 0.00000 FLUC PRESS> 0.00000 179.89765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34752003E-04 2.34752003E-04 E AT STEP 0 : -405.51749 -405.51749 CORR. COEFFICIENT : 0.53908312 0.53908312 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04143 244.45323 -652.49466 296.06369 DYNA PROP> 20.79823 -405.06762 251.24300 2.97381 110.76024 DYNA INTERN> 78.06053 111.03015 0.00000 28.56520 29.85005 DYNA EXTERN> -142.82396 -488.96557 0.00000 -268.21105 0.00000 DYNA PRESS> 0.00000 -73.84016 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 -408.22538 261.72705 -669.95243 316.98446 DYNA PROP> 20.78491 -405.46411 268.37364 2.76127 488.69338 DYNA INTERN> 79.18013 101.96370 0.00000 25.73596 28.36819 DYNA EXTERN> -162.05294 -469.77061 0.00000 -273.37685 0.00000 DYNA PRESS> 0.00000 -325.79559 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 -407.31078 229.01624 -636.32702 277.36755 DYNA PROP> 22.23814 -405.46605 236.46346 1.84473 350.73996 DYNA INTERN> 93.40149 108.94692 0.00000 31.75580 35.50809 DYNA EXTERN> -155.27332 -482.35359 0.00000 -268.31241 0.00000 DYNA PRESS> 0.00000 -233.82664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31078 229.01624 -636.32702 277.36755 DYNA PROP> 22.23814 -404.69311 236.46346 2.61767 350.73996 DYNA INTERN> 93.40149 108.94692 0.00000 31.75580 35.50809 DYNA EXTERN> -155.27332 -482.35359 0.00000 -268.31241 0.00000 DYNA PRESS> 0.00000 -233.82664 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 -408.34365 245.30729 -653.65094 297.09806 DYNA PROP> 20.09840 -405.24789 251.65302 3.09575 263.04907 DYNA INTERN> 76.33065 110.31597 0.00000 25.50094 33.72908 DYNA EXTERN> -156.06009 -474.72457 0.00000 -268.74292 0.00000 DYNA PRESS> 0.00000 -175.36605 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 -407.33865 235.20770 -642.54635 284.86618 DYNA PROP> 21.63962 -405.15725 242.54506 2.18141 261.80026 DYNA INTERN> 86.14474 113.68690 0.00000 42.35828 30.00703 DYNA EXTERN> -163.66232 -486.31972 0.00000 -264.76127 0.00000 DYNA PRESS> 0.00000 -174.53351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.33865 235.20770 -642.54635 284.86618 DYNA PROP> 21.63962 -403.96311 242.54506 3.37555 261.80026 DYNA INTERN> 86.14474 113.68690 0.00000 42.35828 30.00703 DYNA EXTERN> -163.66232 -486.31972 0.00000 -264.76127 0.00000 DYNA PRESS> 0.00000 -174.53351 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 -407.79676 247.43452 -655.23128 299.67440 DYNA PROP> 20.93764 -405.22173 254.39531 2.57503 119.66640 DYNA INTERN> 72.25305 113.27189 0.00000 32.06753 29.45079 DYNA EXTERN> -158.60149 -471.93227 0.00000 -271.74078 0.00000 DYNA PRESS> 0.00000 -79.77760 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 -407.65764 241.04877 -648.70641 291.94045 DYNA PROP> 21.03265 -405.27741 248.11737 2.38023 252.58271 DYNA INTERN> 83.64791 97.97073 0.00000 35.24421 31.40837 DYNA EXTERN> -148.95993 -482.04840 0.00000 -265.96930 0.00000 DYNA PRESS> 0.00000 -168.38847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65764 241.04877 -648.70641 291.94045 DYNA PROP> 21.03265 -404.36002 248.11737 3.29763 252.58271 DYNA INTERN> 83.64791 97.97073 0.00000 35.24421 31.40837 DYNA EXTERN> -148.95993 -482.04840 0.00000 -265.96930 0.00000 DYNA PRESS> 0.00000 -168.38847 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 -408.44045 246.31257 -654.75302 298.31558 DYNA PROP> 20.15791 -405.35454 252.56777 3.08591 302.15970 DYNA INTERN> 75.39049 107.31055 0.00000 32.50811 28.44473 DYNA EXTERN> -146.62887 -482.38159 0.00000 -269.39644 0.00000 DYNA PRESS> 0.00000 -201.43980 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 -408.09797 238.74526 -646.84324 289.15062 DYNA PROP> 21.02859 -405.36451 245.21402 2.73347 -0.29171 DYNA INTERN> 76.43152 116.42863 0.00000 34.90483 28.24890 DYNA EXTERN> -143.58367 -486.96321 0.00000 -272.31024 0.00000 DYNA PRESS> 0.00000 0.19447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.09797 238.74526 -646.84324 289.15062 DYNA PROP> 21.02859 -405.33307 245.21402 2.76490 -0.29171 DYNA INTERN> 76.43152 116.42863 0.00000 34.90483 28.24890 DYNA EXTERN> -143.58367 -486.96321 0.00000 -272.31024 0.00000 DYNA PRESS> 0.00000 0.19447 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 -407.50906 238.54932 -646.05839 288.91331 DYNA PROP> 21.46875 -405.44742 245.49056 2.06164 -23.10822 DYNA INTERN> 74.86773 113.91032 0.00000 40.88523 29.62980 DYNA EXTERN> -145.86670 -486.45681 0.00000 -273.02795 0.00000 DYNA PRESS> 0.00000 15.40548 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 -407.17712 238.37519 -645.55231 288.70241 DYNA PROP> 20.75315 -405.31260 245.54256 1.86452 157.56549 DYNA INTERN> 80.63153 103.88160 0.00000 29.56065 34.63148 DYNA EXTERN> -143.84810 -479.04024 0.00000 -271.36923 0.00000 DYNA PRESS> 0.00000 -105.04366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.67840 242.57687 -650.25527 293.79117 AVER PROP> 21.22114 -405.34900 249.56566 2.32940 242.38278 AVER INTERN> 81.49245 106.63687 0.00000 35.57671 31.16566 AVER EXTERN> -155.02196 -479.92645 0.00000 -270.17855 0.00000 AVER PRESS> 0.00000 -161.58852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 110.00000 0.40857 8.34585 8.61993 10.10788 FLUC PROP> 0.66878 0.11156 8.08778 0.43129 261.13465 FLUC INTERN> 6.35413 6.88112 0.00000 5.01920 3.79705 FLUC EXTERN> 7.12070 5.49831 0.00000 2.94300 0.00000 FLUC PRESS> 0.00000 174.08976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.62596502E-05 6.62596502E-05 E AT STEP 0 : -405.38216 -405.38216 CORR. COEFFICIENT : 0.17145423 0.17145423 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.17712 238.37519 -645.55231 288.70241 DYNA PROP> 20.75315 -403.43362 245.54256 3.74350 157.56549 DYNA INTERN> 80.63153 103.88160 0.00000 29.56065 34.63148 DYNA EXTERN> -143.84810 -479.04024 0.00000 -271.36923 0.00000 DYNA PRESS> 0.00000 -105.04366 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 -407.41879 234.95635 -642.37514 284.56176 DYNA PROP> 21.92043 -405.35497 242.11373 2.06383 373.02962 DYNA INTERN> 94.77511 99.32412 0.00000 39.67670 28.34614 DYNA EXTERN> -155.52176 -478.18438 0.00000 -270.79108 0.00000 DYNA PRESS> 0.00000 -248.68641 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 -407.30130 231.71824 -639.01954 280.64001 DYNA PROP> 21.78123 -405.50132 239.11679 1.79997 573.11720 DYNA INTERN> 87.74338 109.78010 0.00000 44.29848 28.10149 DYNA EXTERN> -161.66262 -473.67977 0.00000 -273.60060 0.00000 DYNA PRESS> 0.00000 -382.07814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.30130 231.71824 -639.01954 280.64001 DYNA PROP> 21.78123 -405.12953 239.11679 2.17176 573.11720 DYNA INTERN> 87.74338 109.78010 0.00000 44.29848 28.10149 DYNA EXTERN> -161.66262 -473.67977 0.00000 -273.60060 0.00000 DYNA PRESS> 0.00000 -382.07814 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 -408.02562 246.37283 -654.39846 298.38857 DYNA PROP> 20.44359 -405.49768 253.13241 2.52794 89.57601 DYNA INTERN> 79.74801 109.51038 0.00000 37.72399 28.42343 DYNA EXTERN> -155.24562 -478.96613 0.00000 -275.59251 0.00000 DYNA PRESS> 0.00000 -59.71734 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 -407.95882 251.37899 -659.33781 304.45165 DYNA PROP> 21.34884 -405.31113 258.34683 2.64769 -32.57694 DYNA INTERN> 83.39701 107.71736 0.00000 28.65014 28.80307 DYNA EXTERN> -159.24012 -475.20806 0.00000 -273.45721 0.00000 DYNA PRESS> 0.00000 21.71796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.95882 251.37899 -659.33781 304.45165 DYNA PROP> 21.34884 -407.10324 258.34683 0.85558 -32.57694 DYNA INTERN> 83.39701 107.71736 0.00000 28.65014 28.80307 DYNA EXTERN> -159.24012 -475.20806 0.00000 -273.45721 0.00000 DYNA PRESS> 0.00000 21.71796 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 -407.96054 248.45799 -656.41853 300.91395 DYNA PROP> 20.94567 -405.21624 255.27231 2.74430 -17.22964 DYNA INTERN> 81.17727 97.63246 0.00000 34.31751 32.09441 DYNA EXTERN> -152.35853 -477.89062 0.00000 -271.39102 0.00000 DYNA PRESS> 0.00000 11.48643 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 -407.83487 241.10809 -648.94296 292.01230 DYNA PROP> 21.27272 -405.20127 248.07563 2.63360 190.22427 DYNA INTERN> 80.13024 101.49238 0.00000 33.18820 37.01177 DYNA EXTERN> -143.13550 -483.55176 0.00000 -274.07828 0.00000 DYNA PRESS> 0.00000 -126.81618 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> 55600 111.20000 -407.83487 241.10809 -648.94296 292.01230 DYNA PROP> 21.27272 -407.33619 248.07563 0.49868 190.22427 DYNA INTERN> 80.13024 101.49238 0.00000 33.18820 37.01177 DYNA EXTERN> -143.13550 -483.55176 0.00000 -274.07828 0.00000 DYNA PRESS> 0.00000 -126.81618 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 -407.88569 244.69024 -652.57592 296.35073 DYNA PROP> 21.82596 -405.33455 251.82378 2.55114 156.33655 DYNA INTERN> 81.38757 105.95755 0.00000 36.11124 31.70127 DYNA EXTERN> -151.64178 -485.15249 0.00000 -270.93929 0.00000 DYNA PRESS> 0.00000 -104.22437 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 -407.83764 243.51099 -651.34863 294.92251 DYNA PROP> 21.88159 -405.30200 250.71980 2.53565 36.77064 DYNA INTERN> 86.73091 96.06407 0.00000 37.41182 26.67145 DYNA EXTERN> -147.00571 -477.79893 0.00000 -273.42225 0.00000 DYNA PRESS> 0.00000 -24.51376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.83764 243.51099 -651.34863 294.92251 DYNA PROP> 21.88159 -402.56442 250.71980 5.27322 36.77064 DYNA INTERN> 86.73091 96.06407 0.00000 37.41182 26.67145 DYNA EXTERN> -147.00571 -477.79893 0.00000 -273.42225 0.00000 DYNA PRESS> 0.00000 -24.51376 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 -408.35365 247.63687 -655.99052 299.91948 DYNA PROP> 21.14030 -405.36951 254.45654 2.98414 477.64933 DYNA INTERN> 84.41447 92.70571 0.00000 38.97913 29.37961 DYNA EXTERN> -143.67300 -488.22884 0.00000 -269.56761 0.00000 DYNA PRESS> 0.00000 -318.43288 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 -407.99287 241.19108 -649.18394 292.11281 DYNA PROP> 21.06727 -405.43467 248.18662 2.55820 -146.53852 DYNA INTERN> 81.90202 102.76796 0.00000 30.88186 30.71475 DYNA EXTERN> -149.14927 -476.23499 0.00000 -270.06626 0.00000 DYNA PRESS> 0.00000 97.69235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.72916 242.25229 -649.98145 293.39807 AVER PROP> 21.44156 -405.35584 249.37291 2.37332 242.37887 AVER INTERN> 83.12158 105.24091 0.00000 35.36471 31.65256 AVER EXTERN> -153.25468 -479.08861 0.00000 -273.01791 0.00000 AVER PRESS> 0.00000 -161.58592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 112.00000 0.40692 8.43731 8.71408 10.21865 FLUC PROP> 0.69589 0.08991 8.17610 0.43656 259.89943 FLUC INTERN> 6.39197 6.32449 0.00000 4.32515 3.81521 FLUC EXTERN> 6.42370 5.64981 0.00000 2.40298 0.00000 FLUC PRESS> 0.00000 173.26628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.66566502E-07 9.66566502E-07 E AT STEP 0 : -405.35632 -405.35632 CORR. COEFFICIENT : 3.10329289E-03 3.10329289E-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> 56000 112.00000 -407.99287 241.19108 -649.18394 292.11281 DYNA PROP> 21.06727 -405.94752 248.18662 2.04535 -146.53852 DYNA INTERN> 81.90202 102.76796 0.00000 30.88186 30.71475 DYNA EXTERN> -149.14927 -476.23499 0.00000 -270.06626 0.00000 DYNA PRESS> 0.00000 97.69235 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 -408.41133 237.87398 -646.28530 288.09538 DYNA PROP> 20.53675 -405.43861 244.56077 2.97271 -427.67930 DYNA INTERN> 74.23811 100.85941 0.00000 46.83956 33.12381 DYNA EXTERN> -147.39554 -481.27487 0.00000 -272.67578 0.00000 DYNA PRESS> 0.00000 285.11953 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 -407.21446 223.18296 -630.39742 270.30271 DYNA PROP> 23.14756 -405.64763 231.10441 1.56682 439.48928 DYNA INTERN> 101.67934 93.91717 0.00000 39.84209 33.75985 DYNA EXTERN> -163.26774 -459.92350 0.00000 -276.40462 0.00000 DYNA PRESS> 0.00000 -292.99285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21446 223.18296 -630.39742 270.30271 DYNA PROP> 23.14756 -404.07660 231.10441 3.13786 439.48928 DYNA INTERN> 101.67934 93.91717 0.00000 39.84209 33.75985 DYNA EXTERN> -163.26774 -459.92350 0.00000 -276.40462 0.00000 DYNA PRESS> 0.00000 -292.99285 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 -407.95758 244.39463 -652.35221 295.99271 DYNA PROP> 21.76026 -405.53726 251.58251 2.42032 -32.19963 DYNA INTERN> 92.06004 87.65334 0.00000 35.71327 32.00248 DYNA EXTERN> -147.15028 -475.71923 0.00000 -276.91182 0.00000 DYNA PRESS> 0.00000 21.46642 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 -407.73707 243.33986 -651.07692 294.71525 DYNA PROP> 21.75939 -405.38765 250.77552 2.34942 447.84274 DYNA INTERN> 85.96087 109.12469 0.00000 31.22402 33.57674 DYNA EXTERN> -153.89757 -479.13368 0.00000 -277.93199 0.00000 DYNA PRESS> 0.00000 -298.56182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.73707 243.33986 -651.07692 294.71525 DYNA PROP> 21.75939 -402.26233 250.77552 5.47473 447.84274 DYNA INTERN> 85.96087 109.12469 0.00000 31.22402 33.57674 DYNA EXTERN> -153.89757 -479.13368 0.00000 -277.93199 0.00000 DYNA PRESS> 0.00000 -298.56182 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 -408.53405 264.90401 -673.43807 320.83216 DYNA PROP> 21.15418 -405.53753 271.71010 2.99653 376.63741 DYNA INTERN> 80.16854 88.02072 0.00000 36.99094 27.17441 DYNA EXTERN> -150.07088 -475.39799 0.00000 -280.32380 0.00000 DYNA PRESS> 0.00000 -251.09160 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 -407.42901 229.66679 -637.09580 278.15544 DYNA PROP> 22.46158 -405.68029 237.48787 1.74872 -172.48521 DYNA INTERN> 89.83897 107.96542 0.00000 35.17084 34.08959 DYNA EXTERN> -143.30454 -483.05008 0.00000 -277.80601 0.00000 DYNA PRESS> 0.00000 114.99014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42901 229.66679 -637.09580 278.15544 DYNA PROP> 22.46158 -405.45828 237.48787 1.97073 -172.48521 DYNA INTERN> 89.83897 107.96542 0.00000 35.17084 34.08959 DYNA EXTERN> -143.30454 -483.05008 0.00000 -277.80601 0.00000 DYNA PRESS> 0.00000 114.99014 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 -407.45652 230.53478 -637.99130 279.20669 DYNA PROP> 22.19390 -405.58272 238.15445 1.87380 297.66475 DYNA INTERN> 81.67630 118.70030 0.00000 34.31086 33.82879 DYNA EXTERN> -148.95650 -478.63810 0.00000 -278.91295 0.00000 DYNA PRESS> 0.00000 -198.44317 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 -408.19213 237.95575 -646.14789 288.19442 DYNA PROP> 21.48674 -405.45756 244.90120 2.73458 324.94289 DYNA INTERN> 80.30599 113.01219 0.00000 32.96472 32.42048 DYNA EXTERN> -148.20159 -481.99175 0.00000 -274.65793 0.00000 DYNA PRESS> 0.00000 -216.62859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03692 OLD TEMPERATURE - 288.1944 NEW TEMPERATURE - 309.8656 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.535879 VELOCITY : -1.71003420E-14 -2.35079689E-14 -1.35112860E-02 ANGULAR MOMENTUM : -299.66900 -15.679562 2.57993651E-10 KINETIC ENERGY : 0.32103781 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.68719 255.46070 -646.14789 309.39512 DYNA PROP> 21.48674 -388.37447 262.41319 2.31272 327.68700 DYNA INTERN> 80.30599 113.01219 0.00000 32.96472 32.42048 DYNA EXTERN> -148.20159 -481.99175 0.00000 -274.65793 0.00000 DYNA PRESS> 0.00000 -218.45800 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 -390.61155 259.07203 -649.68358 313.76890 DYNA PROP> 20.91426 -387.50997 265.82731 3.10158 266.84255 DYNA INTERN> 80.67219 110.46645 0.00000 32.73115 30.92662 DYNA EXTERN> -146.55197 -482.34071 0.00000 -275.58732 0.00000 DYNA PRESS> 0.00000 -177.89503 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 -390.30155 245.20774 -635.50929 296.97749 DYNA PROP> 21.66476 -387.60382 252.38843 2.69773 706.20922 DYNA INTERN> 87.62165 105.69788 0.00000 37.39599 35.79296 DYNA EXTERN> -137.95851 -484.66407 0.00000 -279.39519 0.00000 DYNA PRESS> 0.00000 -470.80615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.37089 243.69683 -648.06772 295.14759 AVER PROP> 21.71980 -401.95117 250.95687 2.41971 254.54331 AVER INTERN> 83.57885 104.41641 0.00000 35.32539 33.61711 AVER EXTERN> -151.90314 -476.45559 0.00000 -276.64675 0.00000 AVER PRESS> 0.00000 -169.69554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 114.00000 7.17178 9.57303 10.18578 11.59414 FLUC PROP> 0.69771 7.18308 9.35989 0.45502 285.45136 FLUC INTERN> 6.37201 7.73363 0.00000 3.44610 4.04592 FLUC EXTERN> 8.06194 6.58398 0.00000 2.46548 0.00000 FLUC PRESS> 0.00000 190.30090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71941970E-02 1.71941970E-02 E AT STEP 0 : -410.55687 -410.55687 CORR. COEFFICIENT : 0.69100371 0.69100371 VELOCITIES HAVE BEEN SCALED - 0.99130 OLD TEMPERATURE - 296.9775 NEW TEMPERATURE - 291.8310 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.510723 VELOCITY : 4.57479063E-15 -2.07608565E-16 5.75693192E-03 ANGULAR MOMENTUM : 88.752622 -26.136566 -6.80022527E-11 KINETIC ENERGY : 5.82834158E-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> 57000 114.00000 -394.61548 240.89381 -635.50929 291.75278 DYNA PROP> 21.66476 -392.22097 248.07338 2.39451 705.74505 DYNA INTERN> 87.62165 105.69788 0.00000 37.39599 35.79296 DYNA EXTERN> -137.95851 -484.66407 0.00000 -279.39519 0.00000 DYNA PRESS> 0.00000 -470.49670 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 -394.50490 241.31742 -635.82231 292.26582 DYNA PROP> 22.01247 -392.17778 248.82446 2.32712 229.72317 DYNA INTERN> 95.05146 100.12899 0.00000 32.23822 35.31134 DYNA EXTERN> -139.19812 -478.54013 0.00000 -280.81407 0.00000 DYNA PRESS> 0.00000 -153.14878 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 -394.10488 228.37392 -622.47880 276.58961 DYNA PROP> 22.40193 -392.12288 235.95989 1.98201 385.63713 DYNA INTERN> 87.07978 112.63757 0.00000 44.33307 27.05150 DYNA EXTERN> -142.57659 -471.48907 0.00000 -279.51506 0.00000 DYNA PRESS> 0.00000 -257.09142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.10488 228.37392 -622.47880 276.58961 DYNA PROP> 22.40193 -388.61644 235.95989 5.48845 385.63713 DYNA INTERN> 87.07978 112.63757 0.00000 44.33307 27.05150 DYNA EXTERN> -142.57659 -471.48907 0.00000 -279.51506 0.00000 DYNA PRESS> 0.00000 -257.09142 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 -394.90485 263.30100 -658.20585 318.89071 DYNA PROP> 21.54031 -392.15911 270.21727 2.74574 285.69477 DYNA INTERN> 81.22754 103.48375 0.00000 38.86242 27.84937 DYNA EXTERN> -153.07347 -474.15257 0.00000 -282.40288 0.00000 DYNA PRESS> 0.00000 -190.46318 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 -394.32813 248.68527 -643.01339 301.18922 DYNA PROP> 22.02840 -392.21737 256.14279 2.11076 -317.39010 DYNA INTERN> 79.56953 102.88312 0.00000 33.61366 36.72223 DYNA EXTERN> -146.88074 -468.79729 0.00000 -280.12391 0.00000 DYNA PRESS> 0.00000 211.59340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.32813 248.68527 -643.01339 301.18922 DYNA PROP> 22.02840 -394.61560 256.14279 -0.28748 -317.39010 DYNA INTERN> 79.56953 102.88312 0.00000 33.61366 36.72223 DYNA EXTERN> -146.88074 -468.79729 0.00000 -280.12391 0.00000 DYNA PRESS> 0.00000 211.59340 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 -393.98194 240.05562 -634.03756 290.73763 DYNA PROP> 22.32340 -392.33622 247.87298 1.64572 292.23920 DYNA INTERN> 82.11913 103.89272 0.00000 37.27812 34.66317 DYNA EXTERN> -145.91526 -465.49402 0.00000 -280.58143 0.00000 DYNA PRESS> 0.00000 -194.82614 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 -394.63610 242.35963 -636.99573 293.52808 DYNA PROP> 21.92157 -392.25108 249.39505 2.38502 909.24982 DYNA INTERN> 93.63749 106.42214 0.00000 38.91485 32.62879 DYNA EXTERN> -159.85432 -466.76698 0.00000 -281.97770 0.00000 DYNA PRESS> 0.00000 -606.16654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.63610 242.35963 -636.99573 293.52808 DYNA PROP> 21.92157 -392.79404 249.39505 1.84206 909.24982 DYNA INTERN> 93.63749 106.42214 0.00000 38.91485 32.62879 DYNA EXTERN> -159.85432 -466.76698 0.00000 -281.97770 0.00000 DYNA PRESS> 0.00000 -606.16654 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 -394.46548 253.00838 -647.47386 306.42506 DYNA PROP> 21.67264 -392.18180 260.06341 2.28368 521.27344 DYNA INTERN> 81.97480 106.83000 0.00000 37.97251 30.80973 DYNA EXTERN> -150.91943 -471.19152 0.00000 -282.94997 0.00000 DYNA PRESS> 0.00000 -347.51563 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 -394.59140 249.40047 -643.99187 302.05541 DYNA PROP> 20.77378 -392.09978 256.16900 2.49162 347.18879 DYNA INTERN> 73.88418 110.68549 0.00000 38.47824 40.63048 DYNA EXTERN> -154.77681 -472.28313 0.00000 -280.61033 0.00000 DYNA PRESS> 0.00000 -231.45920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.59140 249.40047 -643.99187 302.05541 DYNA PROP> 20.77378 -390.75293 256.16900 3.83847 347.18879 DYNA INTERN> 73.88418 110.68549 0.00000 38.47824 40.63048 DYNA EXTERN> -154.77681 -472.28313 0.00000 -280.61033 0.00000 DYNA PRESS> 0.00000 -231.45920 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 -394.82016 256.64336 -651.46352 310.82747 DYNA PROP> 20.98382 -392.31011 263.37386 2.51006 147.10886 DYNA INTERN> 79.00942 103.91710 0.00000 34.11108 31.82177 DYNA EXTERN> -148.15889 -470.41239 0.00000 -281.75161 0.00000 DYNA PRESS> 0.00000 -98.07257 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 -394.85645 238.56367 -633.42012 288.93068 DYNA PROP> 21.11066 -392.47835 245.33608 2.37810 53.40475 DYNA INTERN> 78.29353 118.69831 0.00000 47.38519 32.93608 DYNA EXTERN> -153.44735 -473.32338 0.00000 -283.96250 0.00000 DYNA PRESS> 0.00000 -35.60317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.57014 246.52826 -641.09840 298.57681 AVER PROP> 21.54458 -392.20007 253.64027 2.37007 277.26771 AVER INTERN> 83.28919 105.89199 0.00000 37.01442 33.84888 AVER EXTERN> -148.92777 -471.14877 0.00000 -281.06634 0.00000 AVER PRESS> 0.00000 -184.84514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 116.00000 0.36158 8.49878 8.71471 10.29310 FLUC PROP> 0.63533 0.09113 8.27571 0.38910 249.09931 FLUC INTERN> 6.22017 7.51137 0.00000 3.79154 4.15961 FLUC EXTERN> 5.70015 5.67397 0.00000 1.58378 0.00000 FLUC PRESS> 0.00000 166.06621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.64378953E-04 -1.64378953E-04 E AT STEP 0 : -392.11779 -392.11779 CORR. COEFFICIENT : -0.52072361 -0.52072361 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.85645 238.56367 -633.42012 288.93068 DYNA PROP> 21.11066 -395.92343 245.33608 -1.06698 53.40475 DYNA INTERN> 78.29353 118.69831 0.00000 47.38519 32.93608 DYNA EXTERN> -153.44735 -473.32338 0.00000 -283.96250 0.00000 DYNA PRESS> 0.00000 -35.60317 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 -394.44313 240.77963 -635.22276 291.61449 DYNA PROP> 21.49232 -392.30987 247.78264 2.13325 96.96345 DYNA INTERN> 76.05518 115.87464 0.00000 38.00536 34.55376 DYNA EXTERN> -140.47702 -479.65971 0.00000 -279.57498 0.00000 DYNA PRESS> 0.00000 -64.64230 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 -394.18977 257.12147 -651.31124 311.40652 DYNA PROP> 21.80289 -392.29978 264.29250 1.89000 102.95891 DYNA INTERN> 86.68093 101.07395 0.00000 40.14700 32.82361 DYNA EXTERN> -150.15126 -481.58228 0.00000 -280.30319 0.00000 DYNA PRESS> 0.00000 -68.63927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98715 OLD TEMPERATURE - 311.4065 NEW TEMPERATURE - 303.4567 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.201717 VELOCITY : 1.57298921E-15 -2.35657976E-15 1.09862911E-02 ANGULAR MOMENTUM : 148.39252 -326.22657 1.82384392E-11 KINETIC ENERGY : 0.21225846 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.06416 250.24708 -651.31124 303.08077 DYNA PROP> 21.80289 -398.67294 257.41718 2.39122 102.32094 DYNA INTERN> 86.68093 101.07395 0.00000 40.14700 32.82361 DYNA EXTERN> -150.15126 -481.58228 0.00000 -280.30319 0.00000 DYNA PRESS> 0.00000 -68.21396 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 -400.90178 239.75201 -640.65379 290.36992 DYNA PROP> 21.39484 -399.07285 246.86883 1.82893 613.56164 DYNA INTERN> 72.60713 126.37141 0.00000 35.69497 32.88832 DYNA EXTERN> -153.93471 -472.93441 0.00000 -281.34648 0.00000 DYNA PRESS> 0.00000 -409.04109 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 -401.35048 241.47324 -642.82372 292.45454 DYNA PROP> 20.14556 -398.99387 248.09304 2.35661 619.13394 DYNA INTERN> 75.01507 108.95513 0.00000 28.57968 42.23836 DYNA EXTERN> -156.05755 -463.73102 0.00000 -277.82339 0.00000 DYNA PRESS> 0.00000 -412.75596 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> 58400 116.80000 -401.35048 241.47324 -642.82372 292.45454 DYNA PROP> 20.14556 -397.60161 248.09304 3.74887 619.13394 DYNA INTERN> 75.01507 108.95513 0.00000 28.57968 42.23836 DYNA EXTERN> -156.05755 -463.73102 0.00000 -277.82339 0.00000 DYNA PRESS> 0.00000 -412.75596 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 -401.32529 250.25573 -651.58102 303.09124 DYNA PROP> 21.24276 -399.06747 256.97261 2.25782 392.77485 DYNA INTERN> 87.25543 95.54501 0.00000 36.73903 30.03925 DYNA EXTERN> -151.83316 -475.40960 0.00000 -273.91699 0.00000 DYNA PRESS> 0.00000 -261.84990 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 -402.30251 265.58222 -667.88472 321.65355 DYNA PROP> 19.23031 -399.04895 271.50369 3.25355 770.58007 DYNA INTERN> 75.13145 106.22575 0.00000 31.45036 35.25811 DYNA EXTERN> -152.29681 -486.66681 0.00000 -276.98677 0.00000 DYNA PRESS> 0.00000 -513.72005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.30251 265.58222 -667.88472 321.65355 DYNA PROP> 19.23031 -400.41378 271.50369 1.88872 770.58007 DYNA INTERN> 75.13145 106.22575 0.00000 31.45036 35.25811 DYNA EXTERN> -152.29681 -486.66681 0.00000 -276.98677 0.00000 DYNA PRESS> 0.00000 -513.72005 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 -401.03200 243.68707 -644.71907 295.13576 DYNA PROP> 20.64358 -399.04705 250.61313 1.98495 603.32902 DYNA INTERN> 75.98265 121.63760 0.00000 29.99755 39.32627 DYNA EXTERN> -156.74983 -479.55263 0.00000 -275.36068 0.00000 DYNA PRESS> 0.00000 -402.21935 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 -400.90831 241.89395 -642.80226 292.96408 DYNA PROP> 21.18000 -398.82409 248.55674 2.08422 169.67886 DYNA INTERN> 89.76611 98.74681 0.00000 35.67564 37.15126 DYNA EXTERN> -141.30972 -493.28008 0.00000 -269.55229 0.00000 DYNA PRESS> 0.00000 -113.11924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.90831 241.89395 -642.80226 292.96408 DYNA PROP> 21.18000 -399.59801 248.55674 1.31030 169.67886 DYNA INTERN> 89.76611 98.74681 0.00000 35.67564 37.15126 DYNA EXTERN> -141.30972 -493.28008 0.00000 -269.55229 0.00000 DYNA PRESS> 0.00000 -113.11924 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 -401.47898 240.94251 -642.42149 291.81176 DYNA PROP> 19.92689 -398.87166 247.08933 2.60733 413.85916 DYNA INTERN> 69.76364 112.93750 0.00000 34.14454 39.78582 DYNA EXTERN> -143.75001 -482.62482 0.00000 -272.67816 0.00000 DYNA PRESS> 0.00000 -275.90611 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 -401.52832 239.00760 -640.53592 289.46834 DYNA PROP> 20.00277 -398.83562 245.12694 2.69270 -254.82323 DYNA INTERN> 68.55196 109.94216 0.00000 48.15196 33.39951 DYNA EXTERN> -146.96493 -477.65664 0.00000 -275.95995 0.00000 DYNA PRESS> 0.00000 169.88215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.90772 246.81459 -646.72231 298.92359 AVER PROP> 21.01612 -397.66880 253.52870 2.23892 242.98241 AVER INTERN> 80.98812 107.19693 0.00000 35.31496 34.95448 AVER EXTERN> -151.25580 -477.16849 0.00000 -276.75250 0.00000 AVER PRESS> 0.00000 -161.98827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 118.00000 2.66956 8.68138 8.66589 10.51424 FLUC PROP> 0.64486 2.67335 8.49573 0.37345 261.60451 FLUC INTERN> 6.45006 7.36010 0.00000 4.30855 4.17325 FLUC EXTERN> 6.22635 7.01911 0.00000 3.39376 0.00000 FLUC PRESS> 0.00000 174.40301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.19921897E-03 -6.19921897E-03 E AT STEP 0 : -394.56610 -394.56610 CORR. COEFFICIENT : -0.66940593 -0.66940593 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.52832 239.00760 -640.53592 289.46834 DYNA PROP> 20.00277 -400.60258 245.12694 0.92575 -254.82323 DYNA INTERN> 68.55196 109.94216 0.00000 48.15196 33.39951 DYNA EXTERN> -146.96493 -477.65664 0.00000 -275.95995 0.00000 DYNA PRESS> 0.00000 169.88215 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 -400.61949 249.21187 -649.83136 301.82700 DYNA PROP> 22.21078 -399.01800 256.59206 1.60149 -176.91543 DYNA INTERN> 96.33609 101.62911 0.00000 35.80388 33.12858 DYNA EXTERN> -156.51666 -485.40337 0.00000 -274.80899 0.00000 DYNA PRESS> 0.00000 117.94362 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 -401.09671 242.84411 -643.94081 294.11483 DYNA PROP> 21.27489 -399.03945 249.66781 2.05726 229.92942 DYNA INTERN> 75.74551 104.32974 0.00000 38.32661 40.49826 DYNA EXTERN> -147.29705 -477.91116 0.00000 -277.63273 0.00000 DYNA PRESS> 0.00000 -153.28628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.09671 242.84411 -643.94081 294.11483 DYNA PROP> 21.27489 -398.91275 249.66781 2.18396 229.92942 DYNA INTERN> 75.74551 104.32974 0.00000 38.32661 40.49826 DYNA EXTERN> -147.29705 -477.91116 0.00000 -277.63273 0.00000 DYNA PRESS> 0.00000 -153.28628 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 -401.33942 240.26312 -641.60255 290.98894 DYNA PROP> 20.96786 -398.95076 246.76658 2.38866 622.62582 DYNA INTERN> 86.64352 105.85083 0.00000 36.96493 34.65552 DYNA EXTERN> -156.59907 -472.61983 0.00000 -276.49844 0.00000 DYNA PRESS> 0.00000 -415.08388 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 -400.69765 240.09737 -640.79502 290.78819 DYNA PROP> 21.21690 -398.98532 246.94915 1.71234 325.10928 DYNA INTERN> 86.85411 103.29052 0.00000 40.69746 36.04263 DYNA EXTERN> -154.43872 -477.36521 0.00000 -275.87581 0.00000 DYNA PRESS> 0.00000 -216.73952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.69765 240.09737 -640.79502 290.78819 DYNA PROP> 21.21690 -398.73456 246.94915 1.96309 325.10928 DYNA INTERN> 86.85411 103.29052 0.00000 40.69746 36.04263 DYNA EXTERN> -154.43872 -477.36521 0.00000 -275.87581 0.00000 DYNA PRESS> 0.00000 -216.73952 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 -400.95674 242.63540 -643.59215 293.86207 DYNA PROP> 21.09132 -399.09781 249.38445 1.85894 -210.90328 DYNA INTERN> 84.16078 110.27133 0.00000 38.29615 25.27102 DYNA EXTERN> -153.90166 -469.82548 0.00000 -277.86429 0.00000 DYNA PRESS> 0.00000 140.60218 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 -400.48964 249.65899 -650.14863 302.36851 DYNA PROP> 21.70800 -398.93930 256.64585 1.55035 73.17785 DYNA INTERN> 88.23026 101.56624 0.00000 38.42173 28.55997 DYNA EXTERN> -154.38308 -475.30146 0.00000 -277.24230 0.00000 DYNA PRESS> 0.00000 -48.78523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.48964 249.65899 -650.14863 302.36851 DYNA PROP> 21.70800 -397.09464 256.64585 3.39500 73.17785 DYNA INTERN> 88.23026 101.56624 0.00000 38.42173 28.55997 DYNA EXTERN> -154.38308 -475.30146 0.00000 -277.24230 0.00000 DYNA PRESS> 0.00000 -48.78523 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 -401.17584 249.31340 -650.48923 301.94996 DYNA PROP> 20.27970 -398.91305 255.68629 2.26279 48.28598 DYNA INTERN> 76.60684 103.40033 0.00000 35.78259 29.82184 DYNA EXTERN> -137.35549 -482.00670 0.00000 -276.73865 0.00000 DYNA PRESS> 0.00000 -32.19066 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 -400.36093 234.09188 -634.45281 283.51478 DYNA PROP> 22.00175 -399.10003 241.49217 1.26090 282.16127 DYNA INTERN> 94.22631 105.88117 0.00000 36.09236 35.69866 DYNA EXTERN> -151.19600 -476.83826 0.00000 -278.31704 0.00000 DYNA PRESS> 0.00000 -188.10751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.36093 234.09188 -634.45281 283.51478 DYNA PROP> 22.00175 -397.90450 241.49217 2.45643 282.16127 DYNA INTERN> 94.22631 105.88117 0.00000 36.09236 35.69866 DYNA EXTERN> -151.19600 -476.83826 0.00000 -278.31704 0.00000 DYNA PRESS> 0.00000 -188.10751 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 -400.79120 229.50576 -630.29696 277.96041 DYNA PROP> 21.68144 -399.08027 236.37277 1.71094 -79.51311 DYNA INTERN> 81.19160 114.10263 0.00000 36.73090 40.09551 DYNA EXTERN> -141.00793 -486.82240 0.00000 -274.58727 0.00000 DYNA PRESS> 0.00000 53.00874 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 -400.98080 240.33909 -641.31990 291.08095 DYNA PROP> 21.00059 -398.88400 246.86243 2.09680 211.11285 DYNA INTERN> 86.33270 111.17647 0.00000 32.13187 30.75851 DYNA EXTERN> -144.73508 -484.94756 0.00000 -272.03680 0.00000 DYNA PRESS> 0.00000 -140.74190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.15876 246.79536 -647.95412 298.90030 AVER PROP> 20.70868 -398.96882 253.36531 2.18995 258.50445 AVER INTERN> 79.08308 109.02261 0.00000 36.49751 33.60432 AVER EXTERN> -151.45976 -478.07165 0.00000 -276.63023 0.00000 AVER PRESS> 0.00000 -172.33630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 120.00000 0.35071 8.86614 9.07663 10.73801 FLUC PROP> 0.62729 0.06894 8.67537 0.37527 306.50723 FLUC INTERN> 6.37236 6.60324 0.00000 3.94166 3.75596 FLUC EXTERN> 7.90065 5.57771 0.00000 2.06467 0.00000 FLUC PRESS> 0.00000 204.33815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21467121E-05 2.21467121E-05 E AT STEP 0 : -398.97990 -398.97990 CORR. COEFFICIENT : 9.27383929E-02 9.27383929E-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> 60000 120.00000 -400.98080 240.33909 -641.31990 291.08095 DYNA PROP> 21.00059 -399.08515 246.86243 1.89565 211.11285 DYNA INTERN> 86.33270 111.17647 0.00000 32.13187 30.75851 DYNA EXTERN> -144.73508 -484.94756 0.00000 -272.03680 0.00000 DYNA PRESS> 0.00000 -140.74190 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 -401.08165 240.05370 -641.13535 290.73530 DYNA PROP> 20.38820 -398.97897 246.60085 2.10267 141.43549 DYNA INTERN> 78.78191 104.91090 0.00000 38.31325 35.20207 DYNA EXTERN> -149.16788 -472.36793 0.00000 -276.80766 0.00000 DYNA PRESS> 0.00000 -94.29033 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 -400.99484 245.40939 -646.40423 297.22171 DYNA PROP> 20.68620 -399.00636 252.00907 1.98848 557.61345 DYNA INTERN> 77.92848 102.15742 0.00000 40.31867 34.82366 DYNA EXTERN> -150.55848 -471.71974 0.00000 -279.35423 0.00000 DYNA PRESS> 0.00000 -371.74230 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> 60200 120.40000 -400.99484 245.40939 -646.40423 297.22171 DYNA PROP> 20.68620 -397.08672 252.00907 3.90812 557.61345 DYNA INTERN> 77.92848 102.15742 0.00000 40.31867 34.82366 DYNA EXTERN> -150.55848 -471.71974 0.00000 -279.35423 0.00000 DYNA PRESS> 0.00000 -371.74230 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 -401.70063 250.24334 -651.94397 303.07624 DYNA PROP> 19.31682 -398.99081 256.17608 2.70982 296.83388 DYNA INTERN> 79.41340 99.74141 0.00000 37.68539 33.62932 DYNA EXTERN> -147.28698 -477.23857 0.00000 -277.88795 0.00000 DYNA PRESS> 0.00000 -197.88926 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 -401.34232 248.10783 -649.45015 300.48986 DYNA PROP> 20.18603 -399.21521 254.55240 2.12711 423.41836 DYNA INTERN> 76.21963 102.64842 0.00000 41.19676 36.99018 DYNA EXTERN> -152.62789 -474.53243 0.00000 -279.34483 0.00000 DYNA PRESS> 0.00000 -282.27891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.34232 248.10783 -649.45015 300.48986 DYNA PROP> 20.18603 -399.23373 254.55240 2.10859 423.41836 DYNA INTERN> 76.21963 102.64842 0.00000 41.19676 36.99018 DYNA EXTERN> -152.62789 -474.53243 0.00000 -279.34483 0.00000 DYNA PRESS> 0.00000 -282.27891 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 -400.95749 255.19302 -656.15051 309.07092 DYNA PROP> 20.19483 -399.01236 261.72713 1.94513 5.97715 DYNA INTERN> 72.49932 108.56011 0.00000 32.32346 32.68771 DYNA EXTERN> -147.54175 -476.25815 0.00000 -278.42122 0.00000 DYNA PRESS> 0.00000 -3.98477 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 -401.02549 244.40322 -645.42871 296.00312 DYNA PROP> 21.06873 -398.89758 250.83255 2.12790 436.24193 DYNA INTERN> 90.02683 107.49969 0.00000 32.52282 32.39069 DYNA EXTERN> -150.18267 -480.18147 0.00000 -277.50460 0.00000 DYNA PRESS> 0.00000 -290.82796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.02549 244.40322 -645.42871 296.00312 DYNA PROP> 21.06873 -398.35727 250.83255 2.66821 436.24193 DYNA INTERN> 90.02683 107.49969 0.00000 32.52282 32.39069 DYNA EXTERN> -150.18267 -480.18147 0.00000 -277.50460 0.00000 DYNA PRESS> 0.00000 -290.82796 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 -401.33460 241.59265 -642.92725 292.59916 DYNA PROP> 20.15807 -398.94482 247.85838 2.38979 369.01247 DYNA INTERN> 78.52246 111.97532 0.00000 34.83608 30.69939 DYNA EXTERN> -145.43956 -474.84360 0.00000 -278.67736 0.00000 DYNA PRESS> 0.00000 -246.00831 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 -401.18875 246.46824 -647.65699 298.50411 DYNA PROP> 20.41536 -399.05341 252.92833 2.13534 177.16346 DYNA INTERN> 79.56338 114.54066 0.00000 33.74491 28.91958 DYNA EXTERN> -154.54630 -469.33364 0.00000 -280.54558 0.00000 DYNA PRESS> 0.00000 -118.10898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.18875 246.46824 -647.65699 298.50411 DYNA PROP> 20.41536 -398.75993 252.92833 2.42882 177.16346 DYNA INTERN> 79.56338 114.54066 0.00000 33.74491 28.91958 DYNA EXTERN> -154.54630 -469.33364 0.00000 -280.54558 0.00000 DYNA PRESS> 0.00000 -118.10898 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 -401.23887 237.12322 -638.36209 287.18612 DYNA PROP> 20.29971 -398.93645 243.56726 2.30242 33.78543 DYNA INTERN> 70.90381 117.26106 0.00000 41.27452 32.44592 DYNA EXTERN> -143.75761 -478.61414 0.00000 -277.87564 0.00000 DYNA PRESS> 0.00000 -22.52362 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 -401.17558 243.50170 -644.67727 294.91126 DYNA PROP> 20.89063 -398.83669 249.93235 2.33888 227.47980 DYNA INTERN> 84.94979 108.83935 0.00000 39.43310 26.39206 DYNA EXTERN> -143.54655 -484.36040 0.00000 -276.38463 0.00000 DYNA PRESS> 0.00000 -151.65320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.15084 243.60963 -644.76047 295.04198 AVER PROP> 20.49225 -399.00268 250.05291 2.14815 250.68796 AVER INTERN> 77.28917 108.72657 0.00000 37.73901 34.56459 AVER EXTERN> -147.07273 -477.90783 0.00000 -278.09925 0.00000 AVER PRESS> 0.00000 -167.12531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 122.00000 0.32646 8.34676 8.54237 10.10898 FLUC PROP> 0.58023 0.08440 8.15701 0.34661 231.25535 FLUC INTERN> 6.02594 6.64848 0.00000 4.63453 4.35656 FLUC EXTERN> 7.73334 7.13345 0.00000 1.98120 0.00000 FLUC PRESS> 0.00000 154.17024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85215159E-05 1.85215159E-05 E AT STEP 0 : -399.01195 -399.01195 CORR. COEFFICIENT : 6.33466725E-02 6.33466725E-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> 61000 122.00000 -401.17558 243.50170 -644.67727 294.91126 DYNA PROP> 20.89063 -398.41808 249.93235 2.75750 227.47980 DYNA INTERN> 84.94979 108.83935 0.00000 39.43310 26.39206 DYNA EXTERN> -143.54655 -484.36040 0.00000 -276.38463 0.00000 DYNA PRESS> 0.00000 -151.65320 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 -401.59676 249.92659 -651.52335 302.69261 DYNA PROP> 19.72807 -398.81335 255.98191 2.78342 534.13655 DYNA INTERN> 73.15255 114.91241 0.00000 40.84123 28.14913 DYNA EXTERN> -152.63261 -480.04258 0.00000 -275.90349 0.00000 DYNA PRESS> 0.00000 -356.09104 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 -400.56648 245.08335 -645.64983 296.82684 DYNA PROP> 21.01845 -398.74010 252.09793 1.82638 393.72431 DYNA INTERN> 81.18931 110.14792 0.00000 29.14646 39.56948 DYNA EXTERN> -145.97080 -485.54394 0.00000 -274.18826 0.00000 DYNA PRESS> 0.00000 -262.48288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.56648 245.08335 -645.64983 296.82684 DYNA PROP> 21.01845 -397.94849 252.09793 2.61799 393.72431 DYNA INTERN> 81.18931 110.14792 0.00000 29.14646 39.56948 DYNA EXTERN> -145.97080 -485.54394 0.00000 -274.18826 0.00000 DYNA PRESS> 0.00000 -262.48288 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 -401.02264 240.88362 -641.90626 291.74043 DYNA PROP> 20.65931 -398.70637 247.41021 2.31628 -33.92156 DYNA INTERN> 78.40343 115.69135 0.00000 36.85832 32.68880 DYNA EXTERN> -158.05057 -476.63118 0.00000 -270.86641 0.00000 DYNA PRESS> 0.00000 22.61437 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 -401.36323 247.88900 -649.25223 300.22484 DYNA PROP> 20.22492 -398.88786 254.26316 2.47537 497.54535 DYNA INTERN> 66.97558 106.95620 0.00000 42.87731 37.69548 DYNA EXTERN> -156.68824 -468.52086 0.00000 -278.54769 0.00000 DYNA PRESS> 0.00000 -331.69690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.36323 247.88900 -649.25223 300.22484 DYNA PROP> 20.22492 -399.36810 254.26316 1.99513 497.54535 DYNA INTERN> 66.97558 106.95620 0.00000 42.87731 37.69548 DYNA EXTERN> -156.68824 -468.52086 0.00000 -278.54769 0.00000 DYNA PRESS> 0.00000 -331.69690 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 -401.38323 248.45003 -649.83326 300.90432 DYNA PROP> 20.29620 -398.82463 254.91923 2.55859 294.81711 DYNA INTERN> 81.32418 105.76361 0.00000 36.81089 29.11244 DYNA EXTERN> -140.04972 -489.53836 0.00000 -273.25631 0.00000 DYNA PRESS> 0.00000 -196.54474 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 -401.80368 243.68535 -645.48903 295.13369 DYNA PROP> 20.52590 -399.17665 250.15482 2.62703 -371.52248 DYNA INTERN> 78.09787 98.92649 0.00000 48.62202 34.53754 DYNA EXTERN> -132.57771 -493.72277 0.00000 -279.37247 0.00000 DYNA PRESS> 0.00000 247.68165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80368 243.68535 -645.48903 295.13369 DYNA PROP> 20.52590 -402.23906 250.15482 -0.43538 -371.52248 DYNA INTERN> 78.09787 98.92649 0.00000 48.62202 34.53754 DYNA EXTERN> -132.57771 -493.72277 0.00000 -279.37247 0.00000 DYNA PRESS> 0.00000 247.68165 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 -400.59880 236.17010 -636.76889 286.03177 DYNA PROP> 21.99610 -399.21885 243.58883 1.37995 65.47257 DYNA INTERN> 84.26130 111.38417 0.00000 40.82221 33.94774 DYNA EXTERN> -142.19978 -484.44296 0.00000 -280.54157 0.00000 DYNA PRESS> 0.00000 -43.64838 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 -401.50381 252.45987 -653.96368 305.76073 DYNA PROP> 20.36539 -398.93644 259.04023 2.56736 30.83915 DYNA INTERN> 68.32728 114.07243 0.00000 32.82051 33.35093 DYNA EXTERN> -136.19068 -492.63852 0.00000 -273.70563 0.00000 DYNA PRESS> 0.00000 -20.55944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.50381 252.45987 -653.96368 305.76073 DYNA PROP> 20.36539 -399.28480 259.04023 2.21901 30.83915 DYNA INTERN> 68.32728 114.07243 0.00000 32.82051 33.35093 DYNA EXTERN> -136.19068 -492.63852 0.00000 -273.70563 0.00000 DYNA PRESS> 0.00000 -20.55944 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 -400.77671 246.56390 -647.34062 298.61997 DYNA PROP> 21.81641 -398.92819 253.76935 1.84852 566.51681 DYNA INTERN> 93.33560 109.38315 0.00000 33.39258 24.87601 DYNA EXTERN> -152.78915 -484.20425 0.00000 -271.33456 0.00000 DYNA PRESS> 0.00000 -377.67787 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 -401.26996 256.03463 -657.30459 310.09022 DYNA PROP> 20.69186 -398.80472 262.79813 2.46524 115.08221 DYNA INTERN> 70.51881 114.62530 0.00000 31.47388 37.55354 DYNA EXTERN> -162.05475 -480.41027 0.00000 -269.01110 0.00000 DYNA PRESS> 0.00000 -76.72147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.13341 245.00654 -646.13995 296.73381 AVER PROP> 20.87093 -398.89718 251.71657 2.23623 249.36170 AVER INTERN> 79.79484 109.66645 0.00000 37.29151 33.40062 AVER EXTERN> -148.96895 -481.94667 0.00000 -275.37776 0.00000 AVER PRESS> 0.00000 -166.24114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 124.00000 0.35643 7.55769 7.76244 9.15331 FLUC PROP> 0.57506 0.15134 7.39619 0.34343 280.84511 FLUC INTERN> 5.77312 6.85017 0.00000 4.35515 3.98167 FLUC EXTERN> 7.74182 6.67711 0.00000 3.70806 0.00000 FLUC PRESS> 0.00000 187.23007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.82917520E-04 -2.82917520E-04 E AT STEP 0 : -398.75558 -398.75558 CORR. COEFFICIENT : -0.53964209 -0.53964209 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.26996 256.03463 -657.30459 310.09022 DYNA PROP> 20.69186 -399.50866 262.79813 1.76130 115.08221 DYNA INTERN> 70.51881 114.62530 0.00000 31.47388 37.55354 DYNA EXTERN> -162.05475 -480.41027 0.00000 -269.01110 0.00000 DYNA PRESS> 0.00000 -76.72147 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 -401.02146 244.20546 -645.22692 295.76360 DYNA PROP> 21.37876 -399.02346 251.49037 1.99799 133.20239 DYNA INTERN> 82.00214 108.32148 0.00000 38.55132 32.78350 DYNA EXTERN> -140.32885 -496.16717 0.00000 -270.38934 0.00000 DYNA PRESS> 0.00000 -88.80159 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 -401.20247 238.01564 -639.21811 288.26695 DYNA PROP> 21.59158 -399.05784 245.22285 2.14464 350.29337 DYNA INTERN> 79.38142 121.63885 0.00000 42.25991 31.33706 DYNA EXTERN> -148.25402 -490.23043 0.00000 -275.35088 0.00000 DYNA PRESS> 0.00000 -233.52891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.20247 238.01564 -639.21811 288.26695 DYNA PROP> 21.59158 -397.79607 245.22285 3.40640 350.29337 DYNA INTERN> 79.38142 121.63885 0.00000 42.25991 31.33706 DYNA EXTERN> -148.25402 -490.23043 0.00000 -275.35088 0.00000 DYNA PRESS> 0.00000 -233.52891 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 -401.52308 248.23158 -649.75466 300.63974 DYNA PROP> 20.75384 -399.14275 255.18478 2.38033 155.97505 DYNA INTERN> 72.46505 114.68243 0.00000 43.02890 29.23186 DYNA EXTERN> -142.48761 -489.26280 0.00000 -277.41248 0.00000 DYNA PRESS> 0.00000 -103.98337 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 -401.56230 253.90869 -655.47099 307.51544 DYNA PROP> 20.87418 -399.06476 260.64589 2.49754 399.31448 DYNA INTERN> 88.62289 106.87097 0.00000 33.34608 34.78784 DYNA EXTERN> -149.22040 -495.88130 0.00000 -273.99707 0.00000 DYNA PRESS> 0.00000 -266.20965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.56230 253.90869 -655.47099 307.51544 DYNA PROP> 20.87418 -398.87820 260.64589 2.68410 399.31448 DYNA INTERN> 88.62289 106.87097 0.00000 33.34608 34.78784 DYNA EXTERN> -149.22040 -495.88130 0.00000 -273.99707 0.00000 DYNA PRESS> 0.00000 -266.20965 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 -401.00687 251.55935 -652.56622 304.67009 DYNA PROP> 21.34987 -398.97597 258.53304 2.03090 -73.09781 DYNA INTERN> 76.63292 113.38181 0.00000 29.06814 35.27632 DYNA EXTERN> -144.26668 -491.49022 0.00000 -271.16852 0.00000 DYNA PRESS> 0.00000 48.73188 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 -401.36996 253.91740 -655.28735 307.52598 DYNA PROP> 20.28463 -399.02685 260.42516 2.34311 334.35139 DYNA INTERN> 79.80888 109.75359 0.00000 32.17063 34.62359 DYNA EXTERN> -149.41328 -485.94281 0.00000 -276.28794 0.00000 DYNA PRESS> 0.00000 -222.90093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.36996 253.91740 -655.28735 307.52598 DYNA PROP> 20.28463 -402.34781 260.42516 -0.97785 334.35139 DYNA INTERN> 79.80888 109.75359 0.00000 32.17063 34.62359 DYNA EXTERN> -149.41328 -485.94281 0.00000 -276.28794 0.00000 DYNA PRESS> 0.00000 -222.90093 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 -401.46641 254.20074 -655.66714 307.86914 DYNA PROP> 20.16841 -398.87612 260.56689 2.59029 820.69825 DYNA INTERN> 78.01189 111.01751 0.00000 37.13743 27.08901 DYNA EXTERN> -156.94223 -473.18524 0.00000 -278.79550 0.00000 DYNA PRESS> 0.00000 -547.13217 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 -401.60836 244.85779 -646.46615 296.55366 DYNA PROP> 20.06077 -399.01956 251.22451 2.58880 301.36326 DYNA INTERN> 78.23093 107.40200 0.00000 34.27812 34.27031 DYNA EXTERN> -133.22410 -490.33290 0.00000 -277.09051 0.00000 DYNA PRESS> 0.00000 -200.90884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.60836 244.85779 -646.46615 296.55366 DYNA PROP> 20.06077 -398.69050 251.22451 2.91786 301.36326 DYNA INTERN> 78.23093 107.40200 0.00000 34.27812 34.27031 DYNA EXTERN> -133.22410 -490.33290 0.00000 -277.09051 0.00000 DYNA PRESS> 0.00000 -200.90884 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 -401.58488 248.69960 -650.28448 301.20657 DYNA PROP> 20.19080 -399.12407 255.31114 2.46081 11.93639 DYNA INTERN> 70.95599 111.57769 0.00000 33.53492 39.60792 DYNA EXTERN> -154.67951 -470.07603 0.00000 -281.20546 0.00000 DYNA PRESS> 0.00000 -7.95759 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 -400.83337 236.65491 -637.48827 286.61893 DYNA PROP> 21.38953 -398.96755 243.87147 1.86581 -28.22021 DYNA INTERN> 79.48928 106.30887 0.00000 38.10800 35.93885 DYNA EXTERN> -152.39086 -470.18632 0.00000 -274.75609 0.00000 DYNA PRESS> 0.00000 18.81347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.29545 245.90716 -647.20261 297.82457 AVER PROP> 20.82386 -399.01164 252.76009 2.28381 253.41087 AVER INTERN> 80.03205 109.04527 0.00000 37.37432 33.27846 AVER EXTERN> -148.20689 -483.38153 0.00000 -275.34429 0.00000 AVER PRESS> 0.00000 -168.94058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 126.00000 0.41355 9.02201 9.27159 10.92680 FLUC PROP> 0.67973 0.10663 8.77925 0.43173 253.16497 FLUC INTERN> 6.39885 6.61315 0.00000 4.69017 3.67057 FLUC EXTERN> 7.13372 8.33809 0.00000 3.23185 0.00000 FLUC PRESS> 0.00000 168.77664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.50206702E-05 6.50206702E-05 E AT STEP 0 : -399.04418 -399.04418 CORR. COEFFICIENT : 0.17602465 0.17602465 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.83337 236.65491 -637.48827 286.61893 DYNA PROP> 21.38953 -399.52129 243.87147 1.31208 -28.22021 DYNA INTERN> 79.48928 106.30887 0.00000 38.10800 35.93885 DYNA EXTERN> -152.39086 -470.18632 0.00000 -274.75609 0.00000 DYNA PRESS> 0.00000 18.81347 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 -401.17937 241.52813 -642.70749 292.52102 DYNA PROP> 21.11752 -398.93999 248.31919 2.23937 94.85118 DYNA INTERN> 85.93038 100.26927 0.00000 37.64711 29.95932 DYNA EXTERN> -157.47774 -458.70726 0.00000 -280.32856 0.00000 DYNA PRESS> 0.00000 -63.23412 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 -401.06505 237.50634 -638.57139 287.65013 DYNA PROP> 20.65335 -399.00584 244.55020 2.05921 -132.68627 DYNA INTERN> 75.22499 102.92387 0.00000 43.98653 33.12650 DYNA EXTERN> -134.41630 -484.06032 0.00000 -275.35666 0.00000 DYNA PRESS> 0.00000 88.45751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.06505 237.50634 -638.57139 287.65013 DYNA PROP> 20.65335 -400.14335 244.55020 0.92169 -132.68627 DYNA INTERN> 75.22499 102.92387 0.00000 43.98653 33.12650 DYNA EXTERN> -134.41630 -484.06032 0.00000 -275.35666 0.00000 DYNA PRESS> 0.00000 88.45751 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 -401.57522 241.40154 -642.97677 292.36771 DYNA PROP> 20.66260 -399.01790 247.94570 2.55733 189.47350 DYNA INTERN> 81.74645 109.08845 0.00000 45.32255 31.24958 DYNA EXTERN> -154.38507 -474.17301 0.00000 -281.82572 0.00000 DYNA PRESS> 0.00000 -126.31566 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 -400.94914 255.59582 -656.54497 309.55877 DYNA PROP> 21.49447 -398.85890 262.54973 2.09024 356.20932 DYNA INTERN> 79.72472 103.61507 0.00000 32.42649 31.27808 DYNA EXTERN> -155.54926 -467.24673 0.00000 -280.79333 0.00000 DYNA PRESS> 0.00000 -237.47288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.94914 255.59582 -656.54497 309.55877 DYNA PROP> 21.49447 -399.55539 262.54973 1.39375 356.20932 DYNA INTERN> 79.72472 103.61507 0.00000 32.42649 31.27808 DYNA EXTERN> -155.54926 -467.24673 0.00000 -280.79333 0.00000 DYNA PRESS> 0.00000 -237.47288 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 -401.54357 245.07353 -646.61710 296.81495 DYNA PROP> 20.47294 -398.92042 251.42740 2.62315 281.09436 DYNA INTERN> 84.79460 106.60044 0.00000 29.73478 32.04147 DYNA EXTERN> -144.71382 -476.55681 0.00000 -278.51776 0.00000 DYNA PRESS> 0.00000 -187.39624 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 -400.68280 240.28438 -640.96717 291.01468 DYNA PROP> 21.68689 -398.97546 247.46182 1.70734 401.61082 DYNA INTERN> 88.60631 91.45366 0.00000 38.25242 33.41384 DYNA EXTERN> -140.50914 -478.89550 0.00000 -273.28877 0.00000 DYNA PRESS> 0.00000 -267.74054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.68280 240.28438 -640.96717 291.01468 DYNA PROP> 21.68689 -400.35758 247.46182 0.32522 401.61082 DYNA INTERN> 88.60631 91.45366 0.00000 38.25242 33.41384 DYNA EXTERN> -140.50914 -478.89550 0.00000 -273.28877 0.00000 DYNA PRESS> 0.00000 -267.74054 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 -400.75838 235.82762 -636.58600 285.61698 DYNA PROP> 20.79577 -398.91698 242.57929 1.84140 137.00981 DYNA INTERN> 77.33472 115.94898 0.00000 41.41452 36.07936 DYNA EXTERN> -158.00125 -473.61016 0.00000 -275.75216 0.00000 DYNA PRESS> 0.00000 -91.33987 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 -400.64141 244.65619 -645.29760 296.30949 DYNA PROP> 21.48262 -398.83868 251.68349 1.80273 145.26689 DYNA INTERN> 81.89298 112.18050 0.00000 29.80569 34.00240 DYNA EXTERN> -158.83851 -467.51449 0.00000 -276.82617 0.00000 DYNA PRESS> 0.00000 -96.84459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.64141 244.65619 -645.29760 296.30949 DYNA PROP> 21.48262 -396.78407 251.68349 3.85734 145.26689 DYNA INTERN> 81.89298 112.18050 0.00000 29.80569 34.00240 DYNA EXTERN> -158.83851 -467.51449 0.00000 -276.82617 0.00000 DYNA PRESS> 0.00000 -96.84459 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 -401.43928 249.49307 -650.93235 302.16757 DYNA PROP> 20.55677 -398.90371 255.94201 2.53557 348.27702 DYNA INTERN> 77.75476 100.91253 0.00000 38.85606 34.25250 DYNA EXTERN> -139.55481 -484.54694 0.00000 -278.60646 0.00000 DYNA PRESS> 0.00000 -232.18468 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 -401.21956 260.43122 -661.65078 315.41504 DYNA PROP> 20.93677 -398.99228 267.17619 2.22729 359.50391 DYNA INTERN> 81.52060 94.99621 0.00000 34.10239 35.14586 DYNA EXTERN> -154.39374 -474.86851 0.00000 -278.15359 0.00000 DYNA PRESS> 0.00000 -239.66927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.15671 243.36814 -644.52485 294.74950 AVER PROP> 20.89334 -398.90913 250.11084 2.24758 242.25493 AVER INTERN> 80.98769 105.58051 0.00000 38.07851 33.73824 AVER EXTERN> -151.73820 -473.25755 0.00000 -277.91405 0.00000 AVER PRESS> 0.00000 -161.50329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 128.00000 0.36409 8.83509 9.03961 10.70040 FLUC PROP> 0.63011 0.07948 8.64434 0.38710 265.04452 FLUC INTERN> 6.15242 6.54241 0.00000 4.53204 3.94704 FLUC EXTERN> 7.63103 6.93091 0.00000 2.47313 0.00000 FLUC PRESS> 0.00000 176.69635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.58402781E-05 9.58402781E-05 E AT STEP 0 : -398.95710 -398.95710 CORR. COEFFICIENT : 0.34810973 0.34810973 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.21956 260.43122 -661.65078 315.41504 DYNA PROP> 20.93677 -400.88788 267.17619 0.33169 359.50391 DYNA INTERN> 81.52060 94.99621 0.00000 34.10239 35.14586 DYNA EXTERN> -154.39374 -474.86851 0.00000 -278.15359 0.00000 DYNA PRESS> 0.00000 -239.66927 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 -400.68772 234.09595 -634.78367 283.51971 DYNA PROP> 21.66781 -398.93197 241.26711 1.75575 -117.10518 DYNA INTERN> 81.48919 110.00600 0.00000 34.95379 31.60253 DYNA EXTERN> -150.05105 -462.74367 0.00000 -280.04047 0.00000 DYNA PRESS> 0.00000 78.07012 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 -401.08103 246.77632 -647.85735 298.87724 DYNA PROP> 20.60955 -398.98682 253.44633 2.09421 641.03699 DYNA INTERN> 84.28305 105.05149 0.00000 34.47235 26.24959 DYNA EXTERN> -151.36305 -464.86578 0.00000 -281.68501 0.00000 DYNA PRESS> 0.00000 -427.35799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.08103 246.77632 -647.85735 298.87724 DYNA PROP> 20.60955 -399.07088 253.44633 2.01015 641.03699 DYNA INTERN> 84.28305 105.05149 0.00000 34.47235 26.24959 DYNA EXTERN> -151.36305 -464.86578 0.00000 -281.68501 0.00000 DYNA PRESS> 0.00000 -427.35799 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 -401.23782 232.59309 -633.83091 281.69955 DYNA PROP> 20.42033 -398.89236 239.08454 2.34546 288.06608 DYNA INTERN> 82.09750 100.33294 0.00000 39.19414 34.97297 DYNA EXTERN> -130.87349 -479.67511 0.00000 -279.87987 0.00000 DYNA PRESS> 0.00000 -192.04405 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 -400.72821 254.53283 -655.26104 308.27135 DYNA PROP> 20.90094 -398.83473 261.44502 1.89348 -7.82698 DYNA INTERN> 76.12969 102.20868 0.00000 33.80341 26.94586 DYNA EXTERN> -141.80933 -473.79097 0.00000 -278.74838 0.00000 DYNA PRESS> 0.00000 5.21799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.72821 254.53283 -655.26104 308.27135 DYNA PROP> 20.90094 -399.65435 261.44502 1.07386 -7.82698 DYNA INTERN> 76.12969 102.20868 0.00000 33.80341 26.94586 DYNA EXTERN> -141.80933 -473.79097 0.00000 -278.74838 0.00000 DYNA PRESS> 0.00000 5.21799 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 -400.99560 244.59086 -645.58646 296.23037 DYNA PROP> 20.73905 -398.78279 251.31153 2.21281 518.97974 DYNA INTERN> 76.31556 107.47452 0.00000 35.77840 33.83915 DYNA EXTERN> -162.12267 -459.53847 0.00000 -277.33295 0.00000 DYNA PRESS> 0.00000 -345.98649 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 -400.78893 227.87837 -628.66730 275.98944 DYNA PROP> 20.98419 -398.89020 234.80484 1.89873 246.37669 DYNA INTERN> 77.85936 108.69428 0.00000 38.99415 35.97744 DYNA EXTERN> -154.91708 -457.68500 0.00000 -277.59045 0.00000 DYNA PRESS> 0.00000 -164.25113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.78893 227.87837 -628.66730 275.98944 DYNA PROP> 20.98419 -397.85641 234.80484 2.93253 246.37669 DYNA INTERN> 77.85936 108.69428 0.00000 38.99415 35.97744 DYNA EXTERN> -154.91708 -457.68500 0.00000 -277.59045 0.00000 DYNA PRESS> 0.00000 -164.25113 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 -401.12541 254.42781 -655.55322 308.14415 DYNA PROP> 20.54456 -398.71983 260.93595 2.40558 85.23840 DYNA INTERN> 71.56701 98.45963 0.00000 41.43502 32.43595 DYNA EXTERN> -144.88997 -476.30586 0.00000 -278.25498 0.00000 DYNA PRESS> 0.00000 -56.82560 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 -401.00045 248.97165 -649.97211 301.53606 DYNA PROP> 20.53693 -398.75919 255.62148 2.24127 137.37145 DYNA INTERN> 71.26198 99.50540 0.00000 40.01590 30.87438 DYNA EXTERN> -144.30288 -471.08097 0.00000 -276.24592 0.00000 DYNA PRESS> 0.00000 -91.58097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03922 OLD TEMPERATURE - 301.5361 NEW TEMPERATURE - 325.6497 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.542596 VELOCITY : 2.71881677E-14 2.41825942E-15 7.18562994E-03 ANGULAR MOMENTUM : 402.98937 -473.76646 2.27477198E-10 KINETIC ENERGY : 9.08013913E-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> 64800 129.60000 -381.48175 268.49036 -649.97211 325.17568 DYNA PROP> 20.53693 -379.26280 275.14377 2.21895 139.55442 DYNA INTERN> 71.26198 99.50540 0.00000 40.01590 30.87438 DYNA EXTERN> -144.30288 -471.08097 0.00000 -276.24592 0.00000 DYNA PRESS> 0.00000 -93.03628 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 -380.98543 234.90664 -615.89207 284.50156 DYNA PROP> 21.45171 -378.64610 241.89192 2.33933 -240.41846 DYNA INTERN> 82.78069 111.49433 0.00000 41.22852 37.48898 DYNA EXTERN> -142.18182 -475.10497 0.00000 -271.59779 0.00000 DYNA PRESS> 0.00000 160.27898 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 -381.03208 245.69633 -626.72841 297.56924 DYNA PROP> 20.87970 -378.91940 252.77321 2.11268 393.56284 DYNA INTERN> 75.56431 114.00812 0.00000 43.30059 34.15217 DYNA EXTERN> -150.55898 -467.86287 0.00000 -275.33176 0.00000 DYNA PRESS> 0.00000 -262.37523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.08586 241.70855 -638.79441 292.73954 AVER PROP> 20.89439 -394.85553 248.39868 2.23033 262.39423 AVER INTERN> 79.76776 105.40535 0.00000 39.33824 34.14041 AVER EXTERN> -149.13333 -469.90960 0.00000 -278.40323 0.00000 AVER PRESS> 0.00000 -174.92948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 130.00000 8.00660 8.59801 9.94474 10.41328 FLUC PROP> 0.57707 8.03882 8.46776 0.35171 238.44027 FLUC INTERN> 5.66359 6.73658 0.00000 4.50938 3.82376 FLUC EXTERN> 6.36665 6.44815 0.00000 3.08706 0.00000 FLUC PRESS> 0.00000 158.96018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94851831E-02 1.94851831E-02 E AT STEP 0 : -404.60786 -404.60786 CORR. COEFFICIENT : 0.69971522 0.69971522 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -381.03208 245.69633 -626.72841 297.56924 DYNA PROP> 20.87970 -378.67943 252.77321 2.35265 393.56284 DYNA INTERN> 75.56431 114.00812 0.00000 43.30059 34.15217 DYNA EXTERN> -150.55898 -467.86287 0.00000 -275.33176 0.00000 DYNA PRESS> 0.00000 -262.37523 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 -381.32240 254.59199 -635.91439 308.34301 DYNA PROP> 20.65529 -378.73889 261.30124 2.58350 -288.91988 DYNA INTERN> 75.35942 110.94872 0.00000 35.31854 31.81929 DYNA EXTERN> -148.59676 -467.31602 0.00000 -273.44758 0.00000 DYNA PRESS> 0.00000 192.61326 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 -381.46102 252.37434 -633.83536 305.65714 DYNA PROP> 21.28996 -378.85308 259.26859 2.60794 58.14719 DYNA INTERN> 82.43153 104.83520 0.00000 43.67016 29.99338 DYNA EXTERN> -149.81360 -469.00500 0.00000 -275.94702 0.00000 DYNA PRESS> 0.00000 -38.76479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -381.46102 252.37434 -633.83536 305.65714 DYNA PROP> 21.28996 -379.12280 259.26859 2.33822 58.14719 DYNA INTERN> 82.43153 104.83520 0.00000 43.67016 29.99338 DYNA EXTERN> -149.81360 -469.00500 0.00000 -275.94702 0.00000 DYNA PRESS> 0.00000 -38.76479 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 -381.99205 251.41160 -633.40365 304.49115 DYNA PROP> 20.84395 -378.82783 257.92303 3.16422 524.23981 DYNA INTERN> 86.02403 104.08334 0.00000 42.77789 34.70645 DYNA EXTERN> -161.34897 -459.75772 0.00000 -279.88868 0.00000 DYNA PRESS> 0.00000 -349.49321 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 -380.98327 257.19035 -638.17362 311.48994 DYNA PROP> 21.91545 -378.78746 264.61469 2.19581 184.58875 DYNA INTERN> 88.53900 107.55590 0.00000 32.36209 25.53038 DYNA EXTERN> -153.84900 -462.70597 0.00000 -275.60602 0.00000 DYNA PRESS> 0.00000 -123.05916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98242 OLD TEMPERATURE - 311.4899 NEW TEMPERATURE - 300.6366 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.392704 VELOCITY : -7.44423646E-15 5.87882305E-16 1.14320265E-02 ANGULAR MOMENTUM : -238.37324 -93.719902 -1.00426382E-10 KINETIC ENERGY : 0.22983134 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.24088 247.93274 -638.17362 300.27781 DYNA PROP> 21.91545 -387.76655 255.35440 2.47433 183.45191 DYNA INTERN> 88.53900 107.55590 0.00000 32.36209 25.53038 DYNA EXTERN> -153.84900 -462.70597 0.00000 -275.60602 0.00000 DYNA PRESS> 0.00000 -122.30127 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 -390.27650 242.71747 -632.99397 293.96146 DYNA PROP> 22.00319 -388.16248 250.20367 2.11402 -340.06688 DYNA INTERN> 82.02986 109.73270 0.00000 26.60471 31.34295 DYNA EXTERN> -134.01008 -478.01339 0.00000 -270.68072 0.00000 DYNA PRESS> 0.00000 226.71125 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 -391.01382 252.69472 -643.70855 306.04517 DYNA PROP> 21.14543 -388.17547 259.55185 2.83836 260.56233 DYNA INTERN> 78.53643 104.06164 0.00000 27.37372 32.48823 DYNA EXTERN> -134.89087 -475.92147 0.00000 -275.35622 0.00000 DYNA PRESS> 0.00000 -173.70822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.01382 252.69472 -643.70855 306.04517 DYNA PROP> 21.14543 -388.81847 259.55185 2.19535 260.56233 DYNA INTERN> 78.53643 104.06164 0.00000 27.37372 32.48823 DYNA EXTERN> -134.89087 -475.92147 0.00000 -275.35622 0.00000 DYNA PRESS> 0.00000 -173.70822 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 -390.86220 262.34482 -653.20702 317.73266 DYNA PROP> 21.63226 -388.24526 269.54287 2.61694 366.71742 DYNA INTERN> 90.68142 96.62888 0.00000 31.14229 27.62889 DYNA EXTERN> -148.21989 -474.39021 0.00000 -276.67841 0.00000 DYNA PRESS> 0.00000 -244.47828 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 -390.60657 237.38317 -627.98974 287.50095 DYNA PROP> 21.76455 -388.32249 244.53669 2.28407 243.28242 DYNA INTERN> 87.68973 115.33802 0.00000 30.30613 28.97053 DYNA EXTERN> -143.19664 -470.97605 0.00000 -276.12146 0.00000 DYNA PRESS> 0.00000 -162.18828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.60657 237.38317 -627.98974 287.50095 DYNA PROP> 21.76455 -388.23644 244.53669 2.37012 243.28242 DYNA INTERN> 87.68973 115.33802 0.00000 30.30613 28.97053 DYNA EXTERN> -143.19664 -470.97605 0.00000 -276.12146 0.00000 DYNA PRESS> 0.00000 -162.18828 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 -391.11721 247.86232 -638.97953 300.19253 DYNA PROP> 20.97337 -388.34907 254.66592 2.76814 491.00246 DYNA INTERN> 83.93288 103.21086 0.00000 39.11348 39.89701 DYNA EXTERN> -153.76163 -473.59306 0.00000 -277.77907 0.00000 DYNA PRESS> 0.00000 -327.33498 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 -390.56602 249.58956 -640.15558 302.28443 DYNA PROP> 21.28373 -388.13459 256.75227 2.43143 199.09800 DYNA INTERN> 77.39329 112.00752 0.00000 39.39864 33.44628 DYNA EXTERN> -157.80211 -470.62892 0.00000 -273.97029 0.00000 DYNA PRESS> 0.00000 -132.73200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -386.87596 248.46646 -635.34242 300.92422 AVER PROP> 21.47478 -384.49502 255.60739 2.38094 268.29772 AVER INTERN> 82.63482 110.94776 0.00000 35.62358 32.17900 AVER EXTERN> -148.38992 -472.24536 0.00000 -276.09231 0.00000 AVER PRESS> 0.00000 -178.86515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 132.00000 4.60611 7.72122 8.76807 9.35137 FLUC PROP> 0.58896 4.57865 7.53567 0.38000 280.73137 FLUC INTERN> 5.98378 6.97875 0.00000 6.15543 3.79134 FLUC EXTERN> 7.41893 6.62834 0.00000 2.44326 0.00000 FLUC PRESS> 0.00000 187.15425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.35276498E-02 -1.35276498E-02 E AT STEP 0 : -377.72443 -377.72443 CORR. COEFFICIENT : -0.85289134 -0.85289134 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.56602 249.58956 -640.15558 302.28443 DYNA PROP> 21.28373 -386.47071 256.75227 4.09530 199.09800 DYNA INTERN> 77.39329 112.00752 0.00000 39.39864 33.44628 DYNA EXTERN> -157.80211 -470.62892 0.00000 -273.97029 0.00000 DYNA PRESS> 0.00000 -132.73200 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 -390.99597 257.50583 -648.50180 311.87202 DYNA PROP> 21.16782 -388.21060 264.35513 2.78538 450.88636 DYNA INTERN> 87.06759 92.40789 0.00000 42.66610 32.71581 DYNA EXTERN> -167.10155 -460.52797 0.00000 -275.72967 0.00000 DYNA PRESS> 0.00000 -300.59091 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 -391.37829 260.67875 -652.05705 315.71484 DYNA PROP> 20.38565 -388.21791 267.12557 3.16039 271.34496 DYNA INTERN> 71.03432 109.03095 0.00000 32.99277 34.79701 DYNA EXTERN> -149.21433 -478.85559 0.00000 -271.84218 0.00000 DYNA PRESS> 0.00000 -180.89664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.37829 260.67875 -652.05705 315.71484 DYNA PROP> 20.38565 -388.55917 267.12557 2.81913 271.34496 DYNA INTERN> 71.03432 109.03095 0.00000 32.99277 34.79701 DYNA EXTERN> -149.21433 -478.85559 0.00000 -271.84218 0.00000 DYNA PRESS> 0.00000 -180.89664 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 -390.74356 245.97444 -636.71800 297.90606 DYNA PROP> 20.83428 -388.09000 252.64948 2.65356 -110.73243 DYNA INTERN> 81.23488 114.59635 0.00000 35.06041 30.17578 DYNA EXTERN> -142.24119 -486.86326 0.00000 -268.68098 0.00000 DYNA PRESS> 0.00000 73.82162 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 -389.74401 256.30444 -646.04845 310.41700 DYNA PROP> 22.06980 -388.05223 264.10233 1.69178 517.08262 DYNA INTERN> 84.16945 109.21980 0.00000 31.15912 33.61946 DYNA EXTERN> -152.81059 -485.41473 0.00000 -265.99096 0.00000 DYNA PRESS> 0.00000 -344.72174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.74401 256.30444 -646.04845 310.41700 DYNA PROP> 22.06980 -385.48041 264.10233 4.26360 517.08262 DYNA INTERN> 84.16945 109.21980 0.00000 31.15912 33.61946 DYNA EXTERN> -152.81059 -485.41473 0.00000 -265.99096 0.00000 DYNA PRESS> 0.00000 -344.72174 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 -390.40170 248.26359 -638.66529 300.67851 DYNA PROP> 21.36086 -388.19608 255.29514 2.20562 363.83341 DYNA INTERN> 88.68122 101.42821 0.00000 29.71129 35.38183 DYNA EXTERN> -154.56604 -470.66998 0.00000 -268.63180 0.00000 DYNA PRESS> 0.00000 -242.55561 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 -390.11551 254.51083 -644.62633 308.24470 DYNA PROP> 21.65880 -388.02749 261.65283 2.08802 303.59359 DYNA INTERN> 85.99106 103.14909 0.00000 35.46678 29.39586 DYNA EXTERN> -147.98059 -482.73655 0.00000 -267.91198 0.00000 DYNA PRESS> 0.00000 -202.39573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.11551 254.51083 -644.62633 308.24470 DYNA PROP> 21.65880 -387.17265 261.65283 2.94286 303.59359 DYNA INTERN> 85.99106 103.14909 0.00000 35.46678 29.39586 DYNA EXTERN> -147.98059 -482.73655 0.00000 -267.91198 0.00000 DYNA PRESS> 0.00000 -202.39573 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 -390.76238 263.12069 -653.88307 318.67233 DYNA PROP> 20.49338 -388.01860 269.46987 2.74378 129.90739 DYNA INTERN> 78.39213 104.94569 0.00000 40.88442 30.18996 DYNA EXTERN> -153.49714 -487.27511 0.00000 -267.52302 0.00000 DYNA PRESS> 0.00000 -86.60492 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 -390.65699 252.13627 -642.79325 305.36881 DYNA PROP> 20.91171 -388.09711 258.70267 2.55987 -399.66656 DYNA INTERN> 70.44343 108.97704 0.00000 37.93707 38.68143 DYNA EXTERN> -153.06404 -475.97338 0.00000 -269.79480 0.00000 DYNA PRESS> 0.00000 266.44437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.65699 252.13627 -642.79325 305.36881 DYNA PROP> 20.91171 -387.07536 258.70267 3.58162 -399.66656 DYNA INTERN> 70.44343 108.97704 0.00000 37.93707 38.68143 DYNA EXTERN> -153.06404 -475.97338 0.00000 -269.79480 0.00000 DYNA PRESS> 0.00000 266.44437 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 -390.48931 250.88823 -641.37754 303.85728 DYNA PROP> 21.29152 -388.25250 257.80502 2.23681 503.70588 DYNA INTERN> 89.99017 110.21714 0.00000 27.36444 28.38785 DYNA EXTERN> -151.25536 -474.45803 0.00000 -271.62374 0.00000 DYNA PRESS> 0.00000 -335.80392 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 -391.00975 251.34881 -642.35856 304.41510 DYNA PROP> 19.97516 -388.09050 257.70444 2.91925 416.96877 DYNA INTERN> 81.25317 122.00437 0.00000 34.12681 28.30342 DYNA EXTERN> -166.86854 -467.75939 0.00000 -273.41840 0.00000 DYNA PRESS> 0.00000 -277.97918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -390.47711 248.19017 -638.66729 300.58959 AVER PROP> 21.22237 -388.14833 255.17754 2.32879 253.50445 AVER INTERN> 81.86331 110.74739 0.00000 36.01087 34.26779 AVER EXTERN> -153.08285 -478.50619 0.00000 -269.96761 0.00000 AVER PRESS> 0.00000 -169.00297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 134.00000 0.43135 8.36969 8.63194 10.13674 FLUC PROP> 0.72587 0.12212 8.13397 0.44905 268.77002 FLUC INTERN> 6.70387 7.17477 0.00000 4.89847 4.29364 FLUC EXTERN> 6.60855 6.10979 0.00000 2.49194 0.00000 FLUC PRESS> 0.00000 179.18002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72558488E-04 1.72558488E-04 E AT STEP 0 : -388.23469 -388.23469 CORR. COEFFICIENT : 0.40789227 0.40789227 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.00975 251.34881 -642.35856 304.41510 DYNA PROP> 19.97516 -389.44139 257.70444 1.56836 416.96877 DYNA INTERN> 81.25317 122.00437 0.00000 34.12681 28.30342 DYNA EXTERN> -166.86854 -467.75939 0.00000 -273.41840 0.00000 DYNA PRESS> 0.00000 -277.97918 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 -389.80111 245.64502 -635.44614 297.50710 DYNA PROP> 21.75451 -387.99535 253.19019 1.80576 392.99394 DYNA INTERN> 89.04189 118.57800 0.00000 34.60016 31.66345 DYNA EXTERN> -154.03224 -489.86244 0.00000 -265.43495 0.00000 DYNA PRESS> 0.00000 -261.99596 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 -389.46820 237.42874 -626.89694 287.55614 DYNA PROP> 22.49737 -387.87513 245.26390 1.59307 520.15371 DYNA INTERN> 88.36348 116.29495 0.00000 40.32567 33.78379 DYNA EXTERN> -147.16979 -495.29513 0.00000 -263.19992 0.00000 DYNA PRESS> 0.00000 -346.76914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.46820 237.42874 -626.89694 287.55614 DYNA PROP> 22.49737 -386.04297 245.26390 3.42523 520.15371 DYNA INTERN> 88.36348 116.29495 0.00000 40.32567 33.78379 DYNA EXTERN> -147.16979 -495.29513 0.00000 -263.19992 0.00000 DYNA PRESS> 0.00000 -346.76914 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 -389.94633 232.72618 -622.67252 281.86075 DYNA PROP> 22.02287 -387.81624 240.01803 2.13009 769.44582 DYNA INTERN> 100.39015 107.39537 0.00000 47.53577 37.58048 DYNA EXTERN> -166.75556 -480.93052 0.00000 -267.88822 0.00000 DYNA PRESS> 0.00000 -512.96388 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 -389.97562 237.23727 -627.21288 287.32424 DYNA PROP> 21.51369 -387.77539 244.43631 2.20023 -200.40131 DYNA INTERN> 78.17647 116.43320 0.00000 38.47174 42.36893 DYNA EXTERN> -153.98684 -486.72261 0.00000 -261.95375 0.00000 DYNA PRESS> 0.00000 133.60087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.97562 237.23727 -627.21288 287.32424 DYNA PROP> 21.51369 -388.58625 244.43631 1.38937 -200.40131 DYNA INTERN> 78.17647 116.43320 0.00000 38.47174 42.36893 DYNA EXTERN> -153.98684 -486.72261 0.00000 -261.95375 0.00000 DYNA PRESS> 0.00000 133.60087 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 -390.34064 267.13662 -657.47726 323.53613 DYNA PROP> 21.31141 -387.76531 274.11854 2.57534 393.62843 DYNA INTERN> 81.74673 103.56390 0.00000 29.49211 35.51675 DYNA EXTERN> -160.29502 -486.41971 0.00000 -261.08203 0.00000 DYNA PRESS> 0.00000 -262.41895 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 -390.35184 240.12953 -630.48137 290.82714 DYNA PROP> 21.56511 -387.74696 247.12615 2.60488 -283.93848 DYNA INTERN> 84.56745 106.32451 0.00000 34.40292 35.45126 DYNA EXTERN> -149.32431 -479.12535 0.00000 -262.77786 0.00000 DYNA PRESS> 0.00000 189.29232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.35184 240.12953 -630.48137 290.82714 DYNA PROP> 21.56511 -389.07104 247.12615 1.28079 -283.93848 DYNA INTERN> 84.56745 106.32451 0.00000 34.40292 35.45126 DYNA EXTERN> -149.32431 -479.12535 0.00000 -262.77786 0.00000 DYNA PRESS> 0.00000 189.29232 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 -390.12260 253.77564 -643.89824 307.35430 DYNA PROP> 21.21982 -387.83071 260.78411 2.29189 86.05044 DYNA INTERN> 84.09586 107.97159 0.00000 31.15656 37.98371 DYNA EXTERN> -157.11808 -486.74984 0.00000 -261.23804 0.00000 DYNA PRESS> 0.00000 -57.36696 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 -389.97011 258.47730 -648.44741 313.04860 DYNA PROP> 20.52272 -387.91805 265.39854 2.05206 774.50969 DYNA INTERN> 80.16456 119.01750 0.00000 37.51750 31.99392 DYNA EXTERN> -173.62929 -477.61006 0.00000 -265.90154 0.00000 DYNA PRESS> 0.00000 -516.33979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99066 OLD TEMPERATURE - 313.0486 NEW TEMPERATURE - 307.2294 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8981197 VELOCITY : 8.80982228E-15 1.22606794E-14 1.56675977E-02 ANGULAR MOMENTUM : -653.37612 -11.360759 -1.80749400E-10 KINETIC ENERGY : 0.43168567 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.57535 252.87206 -648.44741 306.25995 DYNA PROP> 20.52272 -393.26461 259.79260 2.31074 774.06439 DYNA INTERN> 80.16456 119.01750 0.00000 37.51750 31.99392 DYNA EXTERN> -173.62929 -477.61006 0.00000 -265.90154 0.00000 DYNA PRESS> 0.00000 -516.04293 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 -395.71346 233.51888 -629.23234 282.82080 DYNA PROP> 21.29849 -393.67067 240.52217 2.04280 329.74021 DYNA INTERN> 74.96863 112.46631 0.00000 34.05295 44.15497 DYNA EXTERN> -149.48268 -477.68113 0.00000 -267.71139 0.00000 DYNA PRESS> 0.00000 -219.82680 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 -395.78254 248.09410 -643.87665 300.47324 DYNA PROP> 20.52585 -393.71771 254.95026 2.06483 690.47773 DYNA INTERN> 76.21315 105.86607 0.00000 36.09328 38.00650 DYNA EXTERN> -156.25963 -475.71430 0.00000 -268.08171 0.00000 DYNA PRESS> 0.00000 -460.31848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.32649 247.26282 -638.58931 299.46646 AVER PROP> 21.26419 -388.99524 254.25678 2.33125 249.22914 AVER INTERN> 82.68902 108.07891 0.00000 36.67965 37.00173 AVER EXTERN> -155.94681 -482.70951 0.00000 -264.38230 0.00000 AVER PRESS> 0.00000 -166.15276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 136.00000 2.30535 8.81313 9.25600 10.67381 FLUC PROP> 0.59720 2.32924 8.62125 0.34833 255.51994 FLUC INTERN> 6.28468 7.64082 0.00000 4.28371 4.35986 FLUC EXTERN> 6.71261 5.93669 0.00000 2.79300 0.00000 FLUC PRESS> 0.00000 170.34663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.50257384E-03 -5.50257384E-03 E AT STEP 0 : -386.24120 -386.24120 CORR. COEFFICIENT : -0.68196335 -0.68196335 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.78254 248.09410 -643.87665 300.47324 DYNA PROP> 20.52585 -392.94860 254.95026 2.83394 690.47773 DYNA INTERN> 76.21315 105.86607 0.00000 36.09328 38.00650 DYNA EXTERN> -156.25963 -475.71430 0.00000 -268.08171 0.00000 DYNA PRESS> 0.00000 -460.31848 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 -395.86136 239.26256 -635.12391 289.77712 DYNA PROP> 20.76828 -393.85808 246.02209 2.00328 -80.86941 DYNA INTERN> 82.54326 116.35565 0.00000 42.67609 33.38040 DYNA EXTERN> -163.32621 -475.90478 0.00000 -270.84832 0.00000 DYNA PRESS> 0.00000 53.91294 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 -395.76287 239.35361 -635.11648 289.88740 DYNA PROP> 21.01477 -393.70937 246.14582 2.05350 106.94882 DYNA INTERN> 80.91735 103.45937 0.00000 43.27560 38.46286 DYNA EXTERN> -152.96153 -477.89261 0.00000 -270.37752 0.00000 DYNA PRESS> 0.00000 -71.29921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.76287 239.35361 -635.11648 289.88740 DYNA PROP> 21.01477 -394.93985 246.14582 0.82302 106.94882 DYNA INTERN> 80.91735 103.45937 0.00000 43.27560 38.46286 DYNA EXTERN> -152.96153 -477.89261 0.00000 -270.37752 0.00000 DYNA PRESS> 0.00000 -71.29921 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 -396.05569 246.05084 -642.10653 297.99859 DYNA PROP> 20.53166 -393.62764 252.61684 2.42805 1072.20361 DYNA INTERN> 90.77268 97.11063 0.00000 36.71708 32.64730 DYNA EXTERN> -148.79166 -479.56533 0.00000 -270.99724 0.00000 DYNA PRESS> 0.00000 -714.80241 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 -395.55894 237.17533 -632.73427 287.24923 DYNA PROP> 21.06016 -393.68595 244.01509 1.87299 610.47094 DYNA INTERN> 78.70637 112.25012 0.00000 33.92581 34.47795 DYNA EXTERN> -148.67371 -472.14660 0.00000 -271.27421 0.00000 DYNA PRESS> 0.00000 -406.98063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.55894 237.17533 -632.73427 287.24923 DYNA PROP> 21.06016 -393.18511 244.01509 2.37383 610.47094 DYNA INTERN> 78.70637 112.25012 0.00000 33.92581 34.47795 DYNA EXTERN> -148.67371 -472.14660 0.00000 -271.27421 0.00000 DYNA PRESS> 0.00000 -406.98063 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 -395.75797 235.95973 -631.71770 285.77698 DYNA PROP> 21.06343 -393.55819 242.79026 2.19979 389.04961 DYNA INTERN> 85.28431 108.34965 0.00000 34.16137 39.54087 DYNA EXTERN> -148.32948 -482.20543 0.00000 -268.51900 0.00000 DYNA PRESS> 0.00000 -259.36640 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 -396.34596 254.81696 -651.16292 308.61547 DYNA PROP> 20.72979 -393.54682 261.17288 2.79914 -31.47436 DYNA INTERN> 76.74003 99.01742 0.00000 34.38984 30.62727 DYNA EXTERN> -147.73663 -477.23972 0.00000 -266.96113 0.00000 DYNA PRESS> 0.00000 20.98291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.34596 254.81696 -651.16292 308.61547 DYNA PROP> 20.72979 -393.92132 261.17288 2.42464 -31.47436 DYNA INTERN> 76.74003 99.01742 0.00000 34.38984 30.62727 DYNA EXTERN> -147.73663 -477.23972 0.00000 -266.96113 0.00000 DYNA PRESS> 0.00000 20.98291 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 -396.04427 257.34852 -653.39279 311.68151 DYNA PROP> 20.85576 -393.47467 263.88250 2.56960 -0.31327 DYNA INTERN> 83.17734 96.29031 0.00000 41.43293 34.60977 DYNA EXTERN> -153.94317 -489.57198 0.00000 -265.38799 0.00000 DYNA PRESS> 0.00000 0.20885 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 -396.51605 263.11021 -659.62625 318.65964 DYNA PROP> 19.86957 -393.50974 269.44234 3.00630 23.88654 DYNA INTERN> 76.99588 90.02118 0.00000 40.82829 32.12834 DYNA EXTERN> -156.37079 -478.68227 0.00000 -264.54688 0.00000 DYNA PRESS> 0.00000 -15.92436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.51605 263.11021 -659.62625 318.65964 DYNA PROP> 19.86957 -394.78159 269.44234 1.73446 23.88654 DYNA INTERN> 76.99588 90.02118 0.00000 40.82829 32.12834 DYNA EXTERN> -156.37079 -478.68227 0.00000 -264.54688 0.00000 DYNA PRESS> 0.00000 -15.92436 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 -395.24295 238.76373 -634.00668 289.17298 DYNA PROP> 22.15746 -393.60384 246.24850 1.63911 302.39229 DYNA INTERN> 89.87966 104.36077 0.00000 40.61693 32.66649 DYNA EXTERN> -154.69619 -476.17518 0.00000 -270.65915 0.00000 DYNA PRESS> 0.00000 -201.59486 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 -396.32686 252.88434 -649.21120 306.27482 DYNA PROP> 20.63243 -393.46325 259.38801 2.86361 -13.68531 DYNA INTERN> 79.24037 106.07265 0.00000 35.58820 36.10706 DYNA EXTERN> -154.72612 -482.49239 0.00000 -269.00096 0.00000 DYNA PRESS> 0.00000 9.12354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.88027 244.63835 -640.51862 296.28789 AVER PROP> 21.00130 -393.62653 251.39851 2.25374 242.80760 AVER INTERN> 81.77338 104.73320 0.00000 38.03153 35.48158 AVER EXTERN> -152.83108 -479.21582 0.00000 -268.49141 0.00000 AVER PRESS> 0.00000 -161.87174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 138.00000 0.29861 8.19795 8.37093 9.92876 FLUC PROP> 0.56237 0.09375 8.03546 0.31889 274.97230 FLUC INTERN> 6.66354 7.23562 0.00000 4.52126 3.85056 FLUC EXTERN> 6.09405 5.29021 0.00000 2.04291 0.00000 FLUC PRESS> 0.00000 183.31486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.68672118E-04 2.68672118E-04 E AT STEP 0 : -393.76100 -393.76100 CORR. COEFFICIENT : 0.82732547 0.82732547 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.32686 252.88434 -649.21120 306.27482 DYNA PROP> 20.63243 -393.44456 259.38801 2.88229 -13.68531 DYNA INTERN> 79.24037 106.07265 0.00000 35.58820 36.10706 DYNA EXTERN> -154.72612 -482.49239 0.00000 -269.00096 0.00000 DYNA PRESS> 0.00000 9.12354 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 -395.89785 234.57448 -630.47233 284.09927 DYNA PROP> 21.28339 -393.69888 241.73478 2.19897 747.59667 DYNA INTERN> 81.32292 103.63904 0.00000 40.04038 39.87835 DYNA EXTERN> -151.67227 -470.28036 0.00000 -273.40039 0.00000 DYNA PRESS> 0.00000 -498.39778 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 -396.30358 246.08549 -642.38907 298.04055 DYNA PROP> 20.17301 -393.84067 252.60285 2.46291 226.17154 DYNA INTERN> 72.61982 114.93418 0.00000 38.01571 31.05791 DYNA EXTERN> -144.95191 -482.74509 0.00000 -271.31969 0.00000 DYNA PRESS> 0.00000 -150.78102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.30358 246.08549 -642.38907 298.04055 DYNA PROP> 20.17301 -394.35284 252.60285 1.95074 226.17154 DYNA INTERN> 72.61982 114.93418 0.00000 38.01571 31.05791 DYNA EXTERN> -144.95191 -482.74509 0.00000 -271.31969 0.00000 DYNA PRESS> 0.00000 -150.78102 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 -395.74205 234.19637 -629.93842 283.64133 DYNA PROP> 21.20956 -393.88552 241.22577 1.85652 210.67761 DYNA INTERN> 87.32485 100.76527 0.00000 45.13243 41.02984 DYNA EXTERN> -148.62652 -484.45131 0.00000 -271.11298 0.00000 DYNA PRESS> 0.00000 -140.45174 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 -396.14856 234.74155 -630.89011 284.30161 DYNA PROP> 20.89811 -393.77617 241.35191 2.37239 285.95533 DYNA INTERN> 77.74351 104.23555 0.00000 43.06190 35.27149 DYNA EXTERN> -156.55907 -459.36824 0.00000 -275.27524 0.00000 DYNA PRESS> 0.00000 -190.63689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.14856 234.74155 -630.89011 284.30161 DYNA PROP> 20.89811 -394.50933 241.35191 1.63923 285.95533 DYNA INTERN> 77.74351 104.23555 0.00000 43.06190 35.27149 DYNA EXTERN> -156.55907 -459.36824 0.00000 -275.27524 0.00000 DYNA PRESS> 0.00000 -190.63689 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 -395.31604 237.81487 -633.13091 288.02379 DYNA PROP> 21.84457 -393.73282 245.10169 1.58322 11.71795 DYNA INTERN> 84.43263 106.14441 0.00000 37.52926 37.38083 DYNA EXTERN> -149.19800 -478.24030 0.00000 -271.17975 0.00000 DYNA PRESS> 0.00000 -7.81197 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 -396.01000 250.92173 -646.93173 303.89785 DYNA PROP> 20.24277 -393.55119 257.42412 2.45881 278.26073 DYNA INTERN> 75.23037 106.58740 0.00000 36.59799 32.18126 DYNA EXTERN> -150.24992 -476.85922 0.00000 -270.41961 0.00000 DYNA PRESS> 0.00000 -185.50716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.01000 250.92173 -646.93173 303.89785 DYNA PROP> 20.24277 -394.11639 257.42412 1.89361 278.26073 DYNA INTERN> 75.23037 106.58740 0.00000 36.59799 32.18126 DYNA EXTERN> -150.24992 -476.85922 0.00000 -270.41961 0.00000 DYNA PRESS> 0.00000 -185.50716 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 -395.68497 240.96822 -636.65319 291.84289 DYNA PROP> 20.40405 -393.61863 247.78020 2.06634 436.96628 DYNA INTERN> 70.65815 118.10783 0.00000 41.31162 34.24840 DYNA EXTERN> -157.18692 -471.12607 0.00000 -272.66618 0.00000 DYNA PRESS> 0.00000 -291.31085 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 -396.16667 253.78326 -649.94993 307.36353 DYNA PROP> 20.18607 -393.60015 260.09477 2.56653 -18.44687 DYNA INTERN> 72.24720 101.13197 0.00000 31.60936 40.02211 DYNA EXTERN> -140.17176 -485.46103 0.00000 -269.32778 0.00000 DYNA PRESS> 0.00000 12.29792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.16667 253.78326 -649.94993 307.36353 DYNA PROP> 20.18607 -397.01057 260.09477 -0.84390 -18.44687 DYNA INTERN> 72.24720 101.13197 0.00000 31.60936 40.02211 DYNA EXTERN> -140.17176 -485.46103 0.00000 -269.32778 0.00000 DYNA PRESS> 0.00000 12.29792 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 -396.49732 245.68256 -642.17988 297.55255 DYNA PROP> 18.98567 -393.55741 251.59006 2.93992 528.37602 DYNA INTERN> 68.15651 111.28599 0.00000 34.88146 43.86401 DYNA EXTERN> -148.88605 -480.29145 0.00000 -271.19034 0.00000 DYNA PRESS> 0.00000 -352.25068 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 -395.93554 238.61394 -634.54948 288.99157 DYNA PROP> 20.35265 -393.44986 244.93942 2.48568 -81.22469 DYNA INTERN> 75.16710 113.55469 0.00000 38.75145 40.37857 DYNA EXTERN> -153.99622 -482.04492 0.00000 -266.36015 0.00000 DYNA PRESS> 0.00000 54.14979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.92507 243.45008 -639.37515 294.84875 AVER PROP> 20.86746 -393.68448 250.17354 2.24059 252.04679 AVER INTERN> 79.76752 106.66976 0.00000 36.36508 36.21344 AVER EXTERN> -149.61699 -477.00716 0.00000 -271.76680 0.00000 AVER PRESS> 0.00000 -168.03120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 140.00000 0.35662 8.17350 8.37874 9.89914 FLUC PROP> 0.61672 0.13352 7.95971 0.35819 245.53620 FLUC INTERN> 6.43815 7.42486 0.00000 4.22951 4.21670 FLUC EXTERN> 5.78066 6.40046 0.00000 2.05471 0.00000 FLUC PRESS> 0.00000 163.69080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60400969E-04 2.60400969E-04 E AT STEP 0 : -393.81481 -393.81481 CORR. COEFFICIENT : 0.56300547 0.56300547 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.93554 238.61394 -634.54948 288.99157 DYNA PROP> 20.35265 -394.57513 244.93942 1.36041 -81.22469 DYNA INTERN> 75.16710 113.55469 0.00000 38.75145 40.37857 DYNA EXTERN> -153.99622 -482.04492 0.00000 -266.36015 0.00000 DYNA PRESS> 0.00000 54.14979 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 -395.83010 262.88404 -658.71414 318.38572 DYNA PROP> 20.11050 -393.32878 269.16916 2.50132 -342.58176 DYNA INTERN> 72.83872 103.49214 0.00000 34.82732 34.53087 DYNA EXTERN> -151.42148 -488.79211 0.00000 -264.18959 0.00000 DYNA PRESS> 0.00000 228.38784 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 -395.25386 252.45497 -647.70883 305.75480 DYNA PROP> 20.91315 -393.33358 259.16529 1.92028 279.29404 DYNA INTERN> 92.31782 97.51711 0.00000 32.48393 28.81599 DYNA EXTERN> -154.26177 -480.50451 0.00000 -264.07739 0.00000 DYNA PRESS> 0.00000 -186.19602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.25386 252.45497 -647.70883 305.75480 DYNA PROP> 20.91315 -394.43806 259.16529 0.81580 279.29404 DYNA INTERN> 92.31782 97.51711 0.00000 32.48393 28.81599 DYNA EXTERN> -154.26177 -480.50451 0.00000 -264.07739 0.00000 DYNA PRESS> 0.00000 -186.19602 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 -395.28289 238.39938 -633.68226 288.73170 DYNA PROP> 20.86476 -393.35046 244.99587 1.93243 116.05735 DYNA INTERN> 76.94200 112.30470 0.00000 28.95477 43.91047 DYNA EXTERN> -158.67167 -470.71888 0.00000 -266.40366 0.00000 DYNA PRESS> 0.00000 -77.37157 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 -395.81643 256.26115 -652.07758 310.36457 DYNA PROP> 20.23523 -393.32716 262.56495 2.48926 667.05218 DYNA INTERN> 77.05216 95.51775 0.00000 39.43400 37.66323 DYNA EXTERN> -155.08001 -478.55474 0.00000 -268.10997 0.00000 DYNA PRESS> 0.00000 -444.70145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.81643 256.26115 -652.07758 310.36457 DYNA PROP> 20.23523 -391.55984 262.56495 4.25659 667.05218 DYNA INTERN> 77.05216 95.51775 0.00000 39.43400 37.66323 DYNA EXTERN> -155.08001 -478.55474 0.00000 -268.10997 0.00000 DYNA PRESS> 0.00000 -444.70145 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 -396.21787 246.10934 -642.32720 298.06944 DYNA PROP> 19.57621 -393.37956 252.13025 2.83831 -227.57744 DYNA INTERN> 76.63842 106.76732 0.00000 33.13795 25.32181 DYNA EXTERN> -153.32387 -466.15381 0.00000 -264.71503 0.00000 DYNA PRESS> 0.00000 151.71829 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 -395.66782 240.58465 -636.25248 291.37835 DYNA PROP> 20.71621 -393.75656 247.33055 1.91127 153.85377 DYNA INTERN> 81.46945 103.52051 0.00000 36.03733 30.78556 DYNA EXTERN> -143.34560 -480.18874 0.00000 -264.53099 0.00000 DYNA PRESS> 0.00000 -102.56918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.66782 240.58465 -636.25248 291.37835 DYNA PROP> 20.71621 -395.43422 247.33055 0.23360 153.85377 DYNA INTERN> 81.46945 103.52051 0.00000 36.03733 30.78556 DYNA EXTERN> -143.34560 -480.18874 0.00000 -264.53099 0.00000 DYNA PRESS> 0.00000 -102.56918 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 -396.04693 243.63208 -639.67901 295.06917 DYNA PROP> 20.55962 -393.82514 250.01557 2.22179 189.88388 DYNA INTERN> 74.32664 113.42656 0.00000 36.58824 35.04474 DYNA EXTERN> -155.88868 -473.41497 0.00000 -269.76154 0.00000 DYNA PRESS> 0.00000 -126.58925 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 -395.96512 258.08809 -654.05320 312.57721 DYNA PROP> 20.23614 -393.75204 264.37512 2.21308 301.09185 DYNA INTERN> 74.04332 98.28274 0.00000 36.73511 36.58127 DYNA EXTERN> -159.27822 -469.64611 0.00000 -270.77130 0.00000 DYNA PRESS> 0.00000 -200.72790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.96512 258.08809 -654.05320 312.57721 DYNA PROP> 20.23614 -392.09920 264.37512 3.86592 301.09185 DYNA INTERN> 74.04332 98.28274 0.00000 36.73511 36.58127 DYNA EXTERN> -159.27822 -469.64611 0.00000 -270.77130 0.00000 DYNA PRESS> 0.00000 -200.72790 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 -395.57995 246.09688 -641.67683 298.05436 DYNA PROP> 20.87524 -393.54346 252.72765 2.03648 190.77968 DYNA INTERN> 91.32123 98.78530 0.00000 29.28838 32.01200 DYNA EXTERN> -147.62725 -481.46850 0.00000 -263.98798 0.00000 DYNA PRESS> 0.00000 -127.18645 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 -395.42055 255.16055 -650.58110 309.03160 DYNA PROP> 21.12525 -393.31801 261.87604 2.10254 799.85106 DYNA INTERN> 94.53679 103.53090 0.00000 32.83792 34.18659 DYNA EXTERN> -170.40459 -481.44532 0.00000 -263.82337 0.00000 DYNA PRESS> 0.00000 -533.23404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.68154 246.17285 -641.85439 298.14636 AVER PROP> 20.56906 -393.51565 252.66884 2.16589 264.35357 AVER INTERN> 79.61812 109.68859 0.00000 34.21248 36.40486 AVER EXTERN> -157.97632 -477.00047 0.00000 -266.80165 0.00000 AVER PRESS> 0.00000 -176.23571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 142.00000 0.37421 9.00929 9.19350 10.91138 FLUC PROP> 0.61192 0.19105 8.80703 0.36205 339.97397 FLUC INTERN> 6.65198 6.91044 0.00000 4.05548 4.13589 FLUC EXTERN> 6.99024 6.91933 0.00000 2.55368 0.00000 FLUC PRESS> 0.00000 226.64932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.64152082E-04 -3.64152082E-04 E AT STEP 0 : -393.33339 -393.33339 CORR. COEFFICIENT : -0.55023214 -0.55023214 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.42055 255.16055 -650.58110 309.03160 DYNA PROP> 21.12525 -391.35081 261.87604 4.06974 799.85106 DYNA INTERN> 94.53679 103.53090 0.00000 32.83792 34.18659 DYNA EXTERN> -170.40459 -481.44532 0.00000 -263.82337 0.00000 DYNA PRESS> 0.00000 -533.23404 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 -395.67754 247.19649 -642.87403 299.38612 DYNA PROP> 20.26372 -393.40553 253.51911 2.27201 17.09940 DYNA INTERN> 75.27009 109.42275 0.00000 34.70018 38.52695 DYNA EXTERN> -155.20484 -478.49887 0.00000 -267.09029 0.00000 DYNA PRESS> 0.00000 -11.39960 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 -395.23426 250.97008 -646.20433 303.95641 DYNA PROP> 20.98534 -393.38862 257.90609 1.84564 -33.52343 DYNA INTERN> 82.42152 106.05509 0.00000 34.78802 30.41433 DYNA EXTERN> -151.03138 -481.87989 0.00000 -266.97203 0.00000 DYNA PRESS> 0.00000 22.34895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98773 OLD TEMPERATURE - 303.9564 NEW TEMPERATURE - 296.5448 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.053888 VELOCITY : 1.85180401E-14 3.47976829E-14 1.28561409E-02 ANGULAR MOMENTUM : -427.60261 -214.15174 5.61516970E-10 KINETIC ENERGY : 0.29065919 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89357 244.31076 -646.20433 295.89114 DYNA PROP> 20.98534 -399.58045 251.24516 2.31312 -34.20206 DYNA INTERN> 82.42152 106.05509 0.00000 34.78802 30.41433 DYNA EXTERN> -151.03138 -481.87989 0.00000 -266.97203 0.00000 DYNA PRESS> 0.00000 22.80138 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 -402.06684 239.21213 -641.27897 289.71605 DYNA PROP> 20.73584 -400.19602 245.95549 1.87082 875.36244 DYNA INTERN> 85.65811 112.72401 0.00000 37.19850 35.58380 DYNA EXTERN> -174.26376 -468.51809 0.00000 -269.66155 0.00000 DYNA PRESS> 0.00000 -583.57496 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 -402.62949 240.85402 -643.48351 291.70458 DYNA PROP> 20.48096 -400.30989 247.20754 2.31961 -29.70836 DYNA INTERN> 81.78327 101.72700 0.00000 42.13016 32.72096 DYNA EXTERN> -151.00678 -483.50887 0.00000 -267.32925 0.00000 DYNA PRESS> 0.00000 19.80557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.62949 240.85402 -643.48351 291.70458 DYNA PROP> 20.48096 -400.94477 247.20754 1.68472 -29.70836 DYNA INTERN> 81.78327 101.72700 0.00000 42.13016 32.72096 DYNA EXTERN> -151.00678 -483.50887 0.00000 -267.32925 0.00000 DYNA PRESS> 0.00000 19.80557 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 -402.40430 234.53961 -636.94390 284.05704 DYNA PROP> 20.55535 -400.46336 241.12845 1.94094 354.25699 DYNA INTERN> 84.78260 107.05602 0.00000 39.96626 39.81004 DYNA EXTERN> -167.83879 -470.57865 0.00000 -270.14139 0.00000 DYNA PRESS> 0.00000 -236.17132 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 -402.30473 242.17924 -644.48397 293.30960 DYNA PROP> 21.36902 -400.56103 249.14345 1.74370 160.12859 DYNA INTERN> 88.13803 100.16763 0.00000 43.21567 35.66982 DYNA EXTERN> -157.10475 -485.69801 0.00000 -268.87235 0.00000 DYNA PRESS> 0.00000 -106.75239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.30473 242.17924 -644.48397 293.30960 DYNA PROP> 21.36902 -402.14322 249.14345 0.16151 160.12859 DYNA INTERN> 88.13803 100.16763 0.00000 43.21567 35.66982 DYNA EXTERN> -157.10475 -485.69801 0.00000 -268.87235 0.00000 DYNA PRESS> 0.00000 -106.75239 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 -402.79027 250.85645 -653.64672 303.81879 DYNA PROP> 20.47111 -400.54541 257.32545 2.24486 270.22235 DYNA INTERN> 74.99924 107.02498 0.00000 37.06957 39.82428 DYNA EXTERN> -154.85983 -490.07839 0.00000 -267.62658 0.00000 DYNA PRESS> 0.00000 -180.14823 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 -402.36710 236.30494 -638.67205 286.19508 DYNA PROP> 21.28251 -400.51270 243.22362 1.85440 488.01885 DYNA INTERN> 88.23182 112.17836 0.00000 43.39471 31.97908 DYNA EXTERN> -169.86904 -471.69271 0.00000 -272.89426 0.00000 DYNA PRESS> 0.00000 -325.34590 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> 71800 143.60000 -402.36710 236.30494 -638.67205 286.19508 DYNA PROP> 21.28251 -400.97221 243.22362 1.39490 488.01885 DYNA INTERN> 88.23182 112.17836 0.00000 43.39471 31.97908 DYNA EXTERN> -169.86904 -471.69271 0.00000 -272.89426 0.00000 DYNA PRESS> 0.00000 -325.34590 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 -402.14754 245.26769 -647.41524 297.05010 DYNA PROP> 22.16630 -400.44072 252.52941 1.70683 727.68269 DYNA INTERN> 86.54028 109.43012 0.00000 40.75440 36.20944 DYNA EXTERN> -170.52812 -477.43024 0.00000 -272.39111 0.00000 DYNA PRESS> 0.00000 -485.12179 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 -403.32434 256.76669 -660.09103 310.97684 DYNA PROP> 19.50955 -400.24429 262.63665 3.08005 -44.22424 DYNA INTERN> 62.20006 104.30017 0.00000 40.81255 36.91488 DYNA EXTERN> -160.83597 -472.24546 0.00000 -271.23727 0.00000 DYNA PRESS> 0.00000 29.48283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.18790 245.57560 -646.76349 297.42301 AVER PROP> 20.64129 -399.00325 252.12843 2.18465 262.20010 AVER INTERN> 79.96369 107.55624 0.00000 38.34281 35.47679 AVER EXTERN> -159.53158 -479.51401 0.00000 -269.05743 0.00000 AVER PRESS> 0.00000 -174.80007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 144.00000 2.82400 8.88692 8.71722 10.76318 FLUC PROP> 0.61890 2.80144 8.69496 0.37177 255.77841 FLUC INTERN> 6.29789 7.07510 0.00000 4.55857 4.11797 FLUC EXTERN> 7.08335 5.94350 0.00000 2.15456 0.00000 FLUC PRESS> 0.00000 170.51894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.91891104E-03 -6.91891104E-03 E AT STEP 0 : -395.54033 -395.54033 CORR. COEFFICIENT : -0.71296095 -0.71296095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.32434 256.76669 -660.09103 310.97684 DYNA PROP> 19.50955 -400.49761 262.63665 2.82674 -44.22424 DYNA INTERN> 62.20006 104.30017 0.00000 40.81255 36.91488 DYNA EXTERN> -160.83597 -472.24546 0.00000 -271.23727 0.00000 DYNA PRESS> 0.00000 29.48283 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 -402.39679 237.90076 -640.29755 288.12781 DYNA PROP> 21.39597 -400.46304 244.91992 1.93376 142.19167 DYNA INTERN> 89.87530 107.06440 0.00000 34.14970 35.24566 DYNA EXTERN> -163.60964 -472.12915 0.00000 -270.89382 0.00000 DYNA PRESS> 0.00000 -94.79445 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 -402.94459 237.09211 -640.03669 287.14844 DYNA PROP> 20.67604 -400.50643 243.68747 2.43816 223.49690 DYNA INTERN> 84.11227 113.03401 0.00000 40.49454 27.89455 DYNA EXTERN> -155.28304 -478.35308 0.00000 -271.93594 0.00000 DYNA PRESS> 0.00000 -148.99794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.94459 237.09211 -640.03669 287.14844 DYNA PROP> 20.67604 -398.35718 243.68747 4.58740 223.49690 DYNA INTERN> 84.11227 113.03401 0.00000 40.49454 27.89455 DYNA EXTERN> -155.28304 -478.35308 0.00000 -271.93594 0.00000 DYNA PRESS> 0.00000 -148.99794 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 -402.68087 238.30828 -640.98915 288.62138 DYNA PROP> 21.28460 -400.38122 245.32734 2.29965 172.21773 DYNA INTERN> 91.95336 104.75452 0.00000 35.55010 35.90354 DYNA EXTERN> -157.53714 -481.22367 0.00000 -270.38985 0.00000 DYNA PRESS> 0.00000 -114.81182 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 -403.24788 249.91322 -653.16110 302.67642 DYNA PROP> 20.08501 -400.30274 256.20906 2.94514 204.56298 DYNA INTERN> 74.56079 107.07220 0.00000 39.95393 32.93183 DYNA EXTERN> -165.56441 -475.06616 0.00000 -267.04928 0.00000 DYNA PRESS> 0.00000 -136.37532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24788 249.91322 -653.16110 302.67642 DYNA PROP> 20.08501 -401.79284 256.20906 1.45504 204.56298 DYNA INTERN> 74.56079 107.07220 0.00000 39.95393 32.93183 DYNA EXTERN> -165.56441 -475.06616 0.00000 -267.04928 0.00000 DYNA PRESS> 0.00000 -136.37532 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 -403.63907 252.61409 -656.25316 305.94752 DYNA PROP> 20.36075 -400.42548 258.75031 3.21359 711.39223 DYNA INTERN> 79.48090 107.21306 0.00000 37.68396 32.02248 DYNA EXTERN> -149.78197 -497.45136 0.00000 -265.42024 0.00000 DYNA PRESS> 0.00000 -474.26149 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 -403.21429 254.47713 -657.69142 308.20389 DYNA PROP> 20.89750 -400.57417 261.17391 2.64012 612.72338 DYNA INTERN> 84.06748 103.77314 0.00000 33.44192 35.28463 DYNA EXTERN> -160.60299 -486.47459 0.00000 -267.18101 0.00000 DYNA PRESS> 0.00000 -408.48225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.21429 254.47713 -657.69142 308.20389 DYNA PROP> 20.89750 -400.76530 261.17391 2.44899 612.72338 DYNA INTERN> 84.06748 103.77314 0.00000 33.44192 35.28463 DYNA EXTERN> -160.60299 -486.47459 0.00000 -267.18101 0.00000 DYNA PRESS> 0.00000 -408.48225 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 -403.24454 252.72188 -655.96641 306.07806 DYNA PROP> 20.69533 -400.56294 259.50062 2.68160 189.23043 DYNA INTERN> 76.68937 100.96320 0.00000 43.30107 29.46959 DYNA EXTERN> -148.60726 -487.02439 0.00000 -270.75799 0.00000 DYNA PRESS> 0.00000 -126.15362 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 -403.07841 257.12962 -660.20803 311.41639 DYNA PROP> 21.35824 -400.57567 264.07878 2.50273 344.33123 DYNA INTERN> 89.70065 95.88184 0.00000 41.10604 30.85356 DYNA EXTERN> -173.14301 -472.35290 0.00000 -272.25421 0.00000 DYNA PRESS> 0.00000 -229.55415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.07841 257.12962 -660.20803 311.41639 DYNA PROP> 21.35824 -400.45576 264.07878 2.62265 344.33123 DYNA INTERN> 89.70065 95.88184 0.00000 41.10604 30.85356 DYNA EXTERN> -173.14301 -472.35290 0.00000 -272.25421 0.00000 DYNA PRESS> 0.00000 -229.55415 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 -402.70824 246.40631 -649.11455 298.42911 DYNA PROP> 22.03669 -400.50930 253.62022 2.19895 228.54295 DYNA INTERN> 91.68883 105.32054 0.00000 35.79382 31.37277 DYNA EXTERN> -159.73487 -479.58417 0.00000 -273.97146 0.00000 DYNA PRESS> 0.00000 -152.36196 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 -402.31297 232.24151 -634.55448 281.27376 DYNA PROP> 22.08844 -400.57446 239.89470 1.73851 712.22729 DYNA INTERN> 92.35615 123.17648 0.00000 28.99190 31.02575 DYNA EXTERN> -159.04487 -476.91163 0.00000 -274.14826 0.00000 DYNA PRESS> 0.00000 -474.81819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.78404 246.12656 -648.91060 298.09030 AVER PROP> 21.15543 -400.47432 253.05729 2.30973 250.56166 AVER INTERN> 82.07151 105.92974 0.00000 38.00109 33.88956 AVER EXTERN> -157.81806 -481.36449 0.00000 -269.61995 0.00000 AVER PRESS> 0.00000 -167.04111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 146.00000 0.39505 8.67230 8.91877 10.50325 FLUC PROP> 0.63320 0.10663 8.45986 0.40761 288.14455 FLUC INTERN> 6.83053 7.07424 0.00000 4.01815 4.27273 FLUC EXTERN> 8.11703 8.14321 0.00000 3.17576 0.00000 FLUC PRESS> 0.00000 192.09637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.44277145E-04 -2.44277145E-04 E AT STEP 0 : -400.35206 -400.35206 CORR. COEFFICIENT : -0.66131672 -0.66131672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31297 232.24151 -634.55448 281.27376 DYNA PROP> 22.08844 -397.64287 239.89470 4.67010 712.22729 DYNA INTERN> 92.35615 123.17648 0.00000 28.99190 31.02575 DYNA EXTERN> -159.04487 -476.91163 0.00000 -274.14826 0.00000 DYNA PRESS> 0.00000 -474.81819 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 -402.58608 231.74384 -634.32992 280.67101 DYNA PROP> 21.49786 -400.46739 239.01370 2.11870 -325.78645 DYNA INTERN> 84.90960 107.98458 0.00000 39.20935 30.97788 DYNA EXTERN> -149.76500 -477.67836 0.00000 -269.96797 0.00000 DYNA PRESS> 0.00000 217.19096 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 -402.94278 240.61963 -643.56241 291.42071 DYNA PROP> 21.41692 -400.58420 247.79404 2.35858 295.85904 DYNA INTERN> 79.63565 106.96871 0.00000 40.06240 36.22433 DYNA EXTERN> -152.02332 -478.00369 0.00000 -276.42647 0.00000 DYNA PRESS> 0.00000 -197.23936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.94278 240.61963 -643.56241 291.42071 DYNA PROP> 21.41692 -400.31522 247.79404 2.62756 295.85904 DYNA INTERN> 79.63565 106.96871 0.00000 40.06240 36.22433 DYNA EXTERN> -152.02332 -478.00369 0.00000 -276.42647 0.00000 DYNA PRESS> 0.00000 -197.23936 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 -402.48421 235.71946 -638.20367 285.48599 DYNA PROP> 21.74483 -400.49131 243.17919 1.99290 404.22977 DYNA INTERN> 81.09315 113.81726 0.00000 37.47403 35.32625 DYNA EXTERN> -151.78202 -482.00157 0.00000 -272.13077 0.00000 DYNA PRESS> 0.00000 -269.48651 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 -402.27012 223.35181 -625.62193 270.50721 DYNA PROP> 22.23969 -400.66752 230.99853 1.60260 555.33366 DYNA INTERN> 95.87370 112.42853 0.00000 44.18435 28.93354 DYNA EXTERN> -145.98237 -488.67732 0.00000 -272.38236 0.00000 DYNA PRESS> 0.00000 -370.22244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.27012 223.35181 -625.62193 270.50721 DYNA PROP> 22.23969 -396.51043 230.99853 5.75969 555.33366 DYNA INTERN> 95.87370 112.42853 0.00000 44.18435 28.93354 DYNA EXTERN> -145.98237 -488.67732 0.00000 -272.38236 0.00000 DYNA PRESS> 0.00000 -370.22244 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 -403.08269 254.90390 -657.98659 308.72076 DYNA PROP> 21.14665 -400.48841 261.49572 2.59427 -4.77023 DYNA INTERN> 81.70907 92.76268 0.00000 40.38873 38.54055 DYNA EXTERN> -154.29338 -486.90597 0.00000 -270.18827 0.00000 DYNA PRESS> 0.00000 3.18015 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 -402.47681 245.07535 -647.55216 296.81715 DYNA PROP> 22.28979 -400.46497 252.48078 2.01184 191.92738 DYNA INTERN> 85.98117 102.60720 0.00000 34.83157 34.90659 DYNA EXTERN> -160.57315 -476.62416 0.00000 -268.68137 0.00000 DYNA PRESS> 0.00000 -127.95159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47681 245.07535 -647.55216 296.81715 DYNA PROP> 22.28979 -398.49062 252.48078 3.98619 191.92738 DYNA INTERN> 85.98117 102.60720 0.00000 34.83157 34.90659 DYNA EXTERN> -160.57315 -476.62416 0.00000 -268.68137 0.00000 DYNA PRESS> 0.00000 -127.95159 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 -402.26499 247.63318 -649.89817 299.91501 DYNA PROP> 22.60428 -400.59743 255.24193 1.66756 5.86936 DYNA INTERN> 87.96534 99.85526 0.00000 39.14377 36.97445 DYNA EXTERN> -163.93303 -482.65201 0.00000 -267.25196 0.00000 DYNA PRESS> 0.00000 -3.91291 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 -402.54400 234.01086 -636.55487 283.41666 DYNA PROP> 21.33460 -400.39061 241.11647 2.15340 317.45437 DYNA INTERN> 81.07532 120.55282 0.00000 37.78414 27.21025 DYNA EXTERN> -152.69053 -483.60904 0.00000 -266.87783 0.00000 DYNA PRESS> 0.00000 -211.63624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54400 234.01086 -636.55487 283.41666 DYNA PROP> 21.33460 -402.40686 241.11647 0.13715 317.45437 DYNA INTERN> 81.07532 120.55282 0.00000 37.78414 27.21025 DYNA EXTERN> -152.69053 -483.60904 0.00000 -266.87783 0.00000 DYNA PRESS> 0.00000 -211.63624 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 -401.86413 234.96163 -636.82577 284.56817 DYNA PROP> 23.17465 -400.62102 242.89825 1.24311 -179.05569 DYNA INTERN> 86.41467 100.71496 0.00000 38.67695 40.22792 DYNA EXTERN> -142.89915 -490.16487 0.00000 -269.79626 0.00000 DYNA PRESS> 0.00000 119.37046 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 -403.05820 244.80700 -647.86520 296.49215 DYNA PROP> 21.29461 -400.31934 251.66320 2.73886 317.20615 DYNA INTERN> 79.60998 112.66323 0.00000 29.46585 30.29157 DYNA EXTERN> -149.03189 -478.47744 0.00000 -272.38652 0.00000 DYNA PRESS> 0.00000 -211.47077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.85958 244.24813 -647.10771 295.81528 AVER PROP> 21.34804 -400.51684 251.27726 2.34274 240.77582 AVER INTERN> 82.06984 106.66677 0.00000 36.81400 33.79617 AVER EXTERN> -156.48222 -478.70250 0.00000 -271.26977 0.00000 AVER PRESS> 0.00000 -160.51722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 148.00000 0.45774 9.10422 9.39098 11.02636 FLUC PROP> 0.77731 0.09332 8.82287 0.49424 263.15148 FLUC INTERN> 6.89098 7.24528 0.00000 4.74762 4.41624 FLUC EXTERN> 6.95674 7.43664 0.00000 3.10851 0.00000 FLUC PRESS> 0.00000 175.43432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48941453E-04 1.48941453E-04 E AT STEP 0 : -400.59139 -400.59139 CORR. COEFFICIENT : 0.46071956 0.46071956 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05820 244.80700 -647.86520 296.49215 DYNA PROP> 21.29461 -401.10732 251.66320 1.95087 317.20615 DYNA INTERN> 79.60998 112.66323 0.00000 29.46585 30.29157 DYNA EXTERN> -149.03189 -478.47744 0.00000 -272.38652 0.00000 DYNA PRESS> 0.00000 -211.47077 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 -402.44892 231.77395 -634.22287 280.70748 DYNA PROP> 22.09239 -400.31843 239.19049 2.13049 368.64307 DYNA INTERN> 83.12448 120.48931 0.00000 34.09482 37.31022 DYNA EXTERN> -152.78681 -487.84067 0.00000 -268.61422 0.00000 DYNA PRESS> 0.00000 -245.76205 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 -402.60957 235.59542 -638.20499 285.33576 DYNA PROP> 22.12405 -400.48087 242.97763 2.12871 -239.09281 DYNA INTERN> 87.20512 105.51616 0.00000 38.85954 35.67469 DYNA EXTERN> -157.32837 -475.62543 0.00000 -272.50671 0.00000 DYNA PRESS> 0.00000 159.39520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60957 235.59542 -638.20499 285.33576 DYNA PROP> 22.12405 -401.05049 242.97763 1.55908 -239.09281 DYNA INTERN> 87.20512 105.51616 0.00000 38.85954 35.67469 DYNA EXTERN> -157.32837 -475.62543 0.00000 -272.50671 0.00000 DYNA PRESS> 0.00000 159.39520 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 -402.38932 242.75403 -645.14335 294.00574 DYNA PROP> 22.14052 -400.35440 250.35120 2.03492 683.15294 DYNA INTERN> 82.79049 107.23490 0.00000 41.81060 35.90483 DYNA EXTERN> -158.61130 -483.04025 0.00000 -271.23263 0.00000 DYNA PRESS> 0.00000 -455.43529 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 -402.41419 238.57878 -640.99297 288.94899 DYNA PROP> 22.30995 -400.34282 246.11183 2.07136 120.88785 DYNA INTERN> 87.47583 100.40539 0.00000 33.81266 35.33775 DYNA EXTERN> -147.48808 -478.35588 0.00000 -272.18063 0.00000 DYNA PRESS> 0.00000 -80.59190 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> 74400 148.80000 -402.41419 238.57878 -640.99297 288.94899 DYNA PROP> 22.30995 -402.70675 246.11183 -0.29257 120.88785 DYNA INTERN> 87.47583 100.40539 0.00000 33.81266 35.33775 DYNA EXTERN> -147.48808 -478.35588 0.00000 -272.18063 0.00000 DYNA PRESS> 0.00000 -80.59190 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 -402.41998 241.95586 -644.37584 293.03905 DYNA PROP> 22.23939 -400.59428 249.66556 1.82570 -279.58328 DYNA INTERN> 85.17712 112.90737 0.00000 29.23619 36.06324 DYNA EXTERN> -159.01175 -470.38018 0.00000 -278.36784 0.00000 DYNA PRESS> 0.00000 186.38885 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 -403.33277 254.31688 -657.64965 308.00980 DYNA PROP> 20.76667 -400.47195 260.95957 2.86082 87.03485 DYNA INTERN> 79.96453 104.08247 0.00000 35.57875 34.94803 DYNA EXTERN> -162.10440 -475.04209 0.00000 -275.07694 0.00000 DYNA PRESS> 0.00000 -58.02323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33277 254.31688 -657.64965 308.00980 DYNA PROP> 20.76667 -400.69859 260.95957 2.63419 87.03485 DYNA INTERN> 79.96453 104.08247 0.00000 35.57875 34.94803 DYNA EXTERN> -162.10440 -475.04209 0.00000 -275.07694 0.00000 DYNA PRESS> 0.00000 -58.02323 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 -403.27255 249.53621 -652.80876 302.21981 DYNA PROP> 20.81704 -400.47214 256.15424 2.80041 241.75162 DYNA INTERN> 86.42308 95.84253 0.00000 38.65181 36.42840 DYNA EXTERN> -168.49558 -465.77385 0.00000 -275.88515 0.00000 DYNA PRESS> 0.00000 -161.16775 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 -402.82099 237.37209 -640.19308 287.48754 DYNA PROP> 21.00885 -400.39380 244.17017 2.42718 -161.85200 DYNA INTERN> 79.93282 101.17284 0.00000 31.94092 35.38992 DYNA EXTERN> -149.10503 -464.64603 0.00000 -274.87852 0.00000 DYNA PRESS> 0.00000 107.90133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.82099 237.37209 -640.19308 287.48754 DYNA PROP> 21.00885 -400.95152 244.17017 1.86947 -161.85200 DYNA INTERN> 79.93282 101.17284 0.00000 31.94092 35.38992 DYNA EXTERN> -149.10503 -464.64603 0.00000 -274.87852 0.00000 DYNA PRESS> 0.00000 107.90133 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 -402.98747 247.51441 -650.50188 299.77116 DYNA PROP> 21.35537 -400.54676 254.36537 2.44071 435.53053 DYNA INTERN> 84.96265 103.20055 0.00000 32.16601 39.77401 DYNA EXTERN> -155.94021 -478.58203 0.00000 -276.08286 0.00000 DYNA PRESS> 0.00000 -290.35368 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 -402.88276 243.95533 -646.83809 295.46067 DYNA PROP> 20.89960 -400.46373 250.70490 2.41903 221.59749 DYNA INTERN> 77.87918 102.11573 0.00000 43.96467 35.09909 DYNA EXTERN> -160.13321 -474.13176 0.00000 -271.63178 0.00000 DYNA PRESS> 0.00000 -147.73166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.80478 244.40035 -647.20512 295.99964 AVER PROP> 21.49166 -400.44335 251.48411 2.36142 270.56390 AVER INTERN> 82.26261 106.22467 0.00000 35.30814 34.71714 AVER EXTERN> -156.25509 -475.38961 0.00000 -274.07297 0.00000 AVER PRESS> 0.00000 -180.37594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 150.00000 0.38261 8.39143 8.64078 10.16308 FLUC PROP> 0.64728 0.11865 8.16430 0.40498 260.55415 FLUC INTERN> 6.25595 7.17507 0.00000 4.70759 3.92467 FLUC EXTERN> 6.96980 7.44438 0.00000 2.90234 0.00000 FLUC PRESS> 0.00000 173.70277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63802770E-04 -2.63802770E-04 E AT STEP 0 : -400.31132 -400.31132 CORR. COEFFICIENT : -0.64182352 -0.64182352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88276 243.95533 -646.83809 295.46067 DYNA PROP> 20.89960 -400.38979 250.70490 2.49297 221.59749 DYNA INTERN> 77.87918 102.11573 0.00000 43.96467 35.09909 DYNA EXTERN> -160.13321 -474.13176 0.00000 -271.63178 0.00000 DYNA PRESS> 0.00000 -147.73166 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 -401.89215 233.42834 -635.32049 282.71115 DYNA PROP> 22.31769 -400.33580 240.95279 1.55635 117.24589 DYNA INTERN> 87.17121 105.34303 0.00000 47.71553 39.37621 DYNA EXTERN> -154.32335 -493.21650 0.00000 -267.38664 0.00000 DYNA PRESS> 0.00000 -78.16393 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 -402.88945 257.57015 -660.45961 311.94993 DYNA PROP> 20.65752 -400.12643 264.06447 2.76302 -180.92289 DYNA INTERN> 77.67583 90.67888 0.00000 40.34445 34.77340 DYNA EXTERN> -144.31127 -489.71534 0.00000 -269.90555 0.00000 DYNA PRESS> 0.00000 120.61526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88945 257.57015 -660.45961 311.94993 DYNA PROP> 20.65752 -402.29321 264.06447 0.59624 -180.92289 DYNA INTERN> 77.67583 90.67888 0.00000 40.34445 34.77340 DYNA EXTERN> -144.31127 -489.71534 0.00000 -269.90555 0.00000 DYNA PRESS> 0.00000 120.61526 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 -402.10257 232.95092 -635.05349 282.13294 DYNA PROP> 21.93680 -400.34818 240.47458 1.75439 226.53615 DYNA INTERN> 75.81626 121.13996 0.00000 32.79040 32.86102 DYNA EXTERN> -143.63882 -484.56257 0.00000 -269.45975 0.00000 DYNA PRESS> 0.00000 -151.02410 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 -402.42576 248.98069 -651.40645 301.54701 DYNA PROP> 21.94787 -400.27941 256.24842 2.14636 -375.87406 DYNA INTERN> 78.18206 111.66404 0.00000 32.24266 32.92813 DYNA EXTERN> -155.37986 -484.00469 0.00000 -267.03879 0.00000 DYNA PRESS> 0.00000 250.58271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.42576 248.98069 -651.40645 301.54701 DYNA PROP> 21.94787 -400.89082 256.24842 1.53494 -375.87406 DYNA INTERN> 78.18206 111.66404 0.00000 32.24266 32.92813 DYNA EXTERN> -155.37986 -484.00469 0.00000 -267.03879 0.00000 DYNA PRESS> 0.00000 250.58271 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 -403.33135 265.46871 -668.80006 321.51608 DYNA PROP> 21.11798 -400.41411 272.03226 2.91724 236.86713 DYNA INTERN> 82.08229 88.25352 0.00000 34.91000 31.97816 DYNA EXTERN> -153.55012 -483.27148 0.00000 -269.20243 0.00000 DYNA PRESS> 0.00000 -157.91142 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 -403.79434 260.75391 -664.54825 315.80587 DYNA PROP> 19.81404 -400.53853 266.84739 3.25581 -72.42920 DYNA INTERN> 67.54418 101.50834 0.00000 39.30394 34.80396 DYNA EXTERN> -147.74372 -487.52321 0.00000 -272.44174 0.00000 DYNA PRESS> 0.00000 48.28613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.79434 260.75391 -664.54825 315.80587 DYNA PROP> 19.81404 -402.65844 266.84739 1.13590 -72.42920 DYNA INTERN> 67.54418 101.50834 0.00000 39.30394 34.80396 DYNA EXTERN> -147.74372 -487.52321 0.00000 -272.44174 0.00000 DYNA PRESS> 0.00000 48.28613 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 -402.69699 237.82281 -640.51980 288.03341 DYNA PROP> 21.25673 -400.48160 244.97693 2.21539 322.98243 DYNA INTERN> 83.71032 114.24792 0.00000 38.74190 30.66285 DYNA EXTERN> -155.45849 -475.40024 0.00000 -277.02405 0.00000 DYNA PRESS> 0.00000 -215.32162 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 -402.68293 245.19553 -647.87846 296.96270 DYNA PROP> 21.93855 -400.36891 252.18827 2.31402 192.26062 DYNA INTERN> 86.60317 109.92396 0.00000 30.85388 30.73259 DYNA EXTERN> -161.96303 -470.87641 0.00000 -273.15263 0.00000 DYNA PRESS> 0.00000 -128.17375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.68293 245.19553 -647.87846 296.96270 DYNA PROP> 21.93855 -399.49109 252.18827 3.19184 192.26062 DYNA INTERN> 86.60317 109.92396 0.00000 30.85388 30.73259 DYNA EXTERN> -161.96303 -470.87641 0.00000 -273.15263 0.00000 DYNA PRESS> 0.00000 -128.17375 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 -402.65843 234.09891 -636.75734 283.52330 DYNA PROP> 21.31753 -400.35620 240.90295 2.30222 425.40453 DYNA INTERN> 84.51390 107.13434 0.00000 31.25562 40.39654 DYNA EXTERN> -161.58226 -463.98411 0.00000 -274.49136 0.00000 DYNA PRESS> 0.00000 -283.60302 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 -403.55576 268.64498 -672.20074 325.36294 DYNA PROP> 19.63614 -400.39557 274.62257 3.16019 481.63019 DYNA INTERN> 68.17862 101.04747 0.00000 31.71791 33.39664 DYNA EXTERN> -157.63633 -476.78932 0.00000 -272.11572 0.00000 DYNA PRESS> 0.00000 -321.08679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.67431 245.27076 -647.94506 297.05381 AVER PROP> 21.28460 -400.35682 252.22254 2.31749 232.32529 AVER INTERN> 82.76007 106.54165 0.00000 35.86161 34.59959 AVER EXTERN> -155.82029 -480.04914 0.00000 -271.83856 0.00000 AVER PRESS> 0.00000 -154.88353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 152.00000 0.40246 8.60590 8.85624 10.42283 FLUC PROP> 0.68142 0.12054 8.35526 0.41747 236.23458 FLUC INTERN> 6.45576 6.98668 0.00000 5.07143 4.30068 FLUC EXTERN> 6.76684 7.50172 0.00000 3.00862 0.00000 FLUC PRESS> 0.00000 157.48972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24076003E-04 -2.24076003E-04 E AT STEP 0 : -400.24467 -400.24467 CORR. COEFFICIENT : -0.53664451 -0.53664451 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55576 268.64498 -672.20074 325.36294 DYNA PROP> 19.63614 -402.08494 274.62257 1.47082 481.63019 DYNA INTERN> 68.17862 101.04747 0.00000 31.71791 33.39664 DYNA EXTERN> -157.63633 -476.78932 0.00000 -272.11572 0.00000 DYNA PRESS> 0.00000 -321.08679 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 -402.87966 247.00198 -649.88164 299.15054 DYNA PROP> 20.34776 -400.39557 253.64920 2.48409 358.08095 DYNA INTERN> 82.00942 109.03477 0.00000 36.60196 31.87045 DYNA EXTERN> -155.68612 -477.36134 0.00000 -276.35078 0.00000 DYNA PRESS> 0.00000 -238.72063 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 -402.54108 240.07683 -642.61791 290.76331 DYNA PROP> 21.30750 -400.46246 246.98755 2.07862 415.38653 DYNA INTERN> 85.08543 110.19677 0.00000 31.36852 32.17614 DYNA EXTERN> -148.34230 -476.55502 0.00000 -276.54746 0.00000 DYNA PRESS> 0.00000 -276.92436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54108 240.07683 -642.61791 290.76331 DYNA PROP> 21.30750 -401.34148 246.98755 1.19959 415.38653 DYNA INTERN> 85.08543 110.19677 0.00000 31.36852 32.17614 DYNA EXTERN> -148.34230 -476.55502 0.00000 -276.54746 0.00000 DYNA PRESS> 0.00000 -276.92436 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 -402.80570 249.92083 -652.72653 302.68564 DYNA PROP> 21.12073 -400.39824 256.61846 2.40746 297.37326 DYNA INTERN> 89.05764 92.56261 0.00000 30.05570 39.65313 DYNA EXTERN> -164.10815 -461.50031 0.00000 -278.44716 0.00000 DYNA PRESS> 0.00000 -198.24884 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 -402.28211 233.75150 -636.03362 283.10254 DYNA PROP> 21.72456 -400.42632 240.95297 1.85580 -72.08433 DYNA INTERN> 84.73466 110.13439 0.00000 44.07560 34.56710 DYNA EXTERN> -163.50172 -473.20979 0.00000 -272.83387 0.00000 DYNA PRESS> 0.00000 48.05622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.28211 233.75150 -636.03362 283.10254 DYNA PROP> 21.72456 -403.15189 240.95297 -0.86977 -72.08433 DYNA INTERN> 84.73466 110.13439 0.00000 44.07560 34.56710 DYNA EXTERN> -163.50172 -473.20979 0.00000 -272.83387 0.00000 DYNA PRESS> 0.00000 48.05622 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 -402.82049 259.68463 -662.50512 314.51083 DYNA PROP> 20.92156 -400.40737 266.42784 2.41312 291.38544 DYNA INTERN> 88.34587 97.50883 0.00000 36.29196 31.49754 DYNA EXTERN> -160.35056 -480.81988 0.00000 -274.97889 0.00000 DYNA PRESS> 0.00000 -194.25696 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 -401.96240 231.30626 -633.26866 280.14104 DYNA PROP> 22.14982 -400.49372 238.81048 1.46868 198.78767 DYNA INTERN> 88.16013 100.30823 0.00000 44.18909 32.07796 DYNA EXTERN> -160.46610 -461.53896 0.00000 -275.99901 0.00000 DYNA PRESS> 0.00000 -132.52511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.96240 231.30626 -633.26866 280.14104 DYNA PROP> 22.14982 -402.21424 238.81048 -0.25184 198.78767 DYNA INTERN> 88.16013 100.30823 0.00000 44.18909 32.07796 DYNA EXTERN> -160.46610 -461.53896 0.00000 -275.99901 0.00000 DYNA PRESS> 0.00000 -132.52511 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 -403.09236 244.10498 -647.19734 295.64191 DYNA PROP> 20.85448 -400.50005 250.73679 2.59231 295.54667 DYNA INTERN> 78.61600 112.35794 0.00000 46.76322 30.69289 DYNA EXTERN> -161.15204 -475.56187 0.00000 -278.91347 0.00000 DYNA PRESS> 0.00000 -197.03111 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 -402.74302 249.38810 -652.13112 302.04044 DYNA PROP> 21.76995 -400.39148 256.44857 2.35154 749.27118 DYNA INTERN> 83.09947 96.69564 0.00000 42.38987 36.10952 DYNA EXTERN> -165.88108 -469.81371 0.00000 -274.73083 0.00000 DYNA PRESS> 0.00000 -499.51412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.74302 249.38810 -652.13112 302.04044 DYNA PROP> 21.76995 -401.75051 256.44857 0.99251 749.27118 DYNA INTERN> 83.09947 96.69564 0.00000 42.38987 36.10952 DYNA EXTERN> -165.88108 -469.81371 0.00000 -274.73083 0.00000 DYNA PRESS> 0.00000 -499.51412 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 -403.17703 245.32774 -648.50477 297.12282 DYNA PROP> 20.23074 -400.23726 251.65151 2.93977 69.89162 DYNA INTERN> 78.03589 101.07238 0.00000 41.23604 35.12033 DYNA EXTERN> -150.96933 -480.99922 0.00000 -272.00085 0.00000 DYNA PRESS> 0.00000 -46.59441 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 -403.15529 251.50246 -654.65775 304.60119 DYNA PROP> 20.40157 -400.42710 258.04128 2.72819 340.72757 DYNA INTERN> 85.80332 109.82458 0.00000 41.34220 25.90382 DYNA EXTERN> -163.27866 -480.48022 0.00000 -273.77279 0.00000 DYNA PRESS> 0.00000 -227.15171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.68398 243.71872 -646.40270 295.17410 AVER PROP> 21.03597 -400.39493 250.58757 2.28905 256.87563 AVER INTERN> 81.82070 107.59864 0.00000 37.55713 33.85092 AVER EXTERN> -157.18725 -474.57625 0.00000 -275.46660 0.00000 AVER PRESS> 0.00000 -171.25042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 154.00000 0.38835 8.62316 8.88472 10.44373 FLUC PROP> 0.65068 0.08039 8.39827 0.41835 254.25983 FLUC INTERN> 6.09917 6.91501 0.00000 5.43151 3.76136 FLUC EXTERN> 8.36990 7.60844 0.00000 2.18395 0.00000 FLUC PRESS> 0.00000 169.50655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.71520048E-05 9.71520048E-05 E AT STEP 0 : -400.44355 -400.44355 CORR. COEFFICIENT : 0.34884637 0.34884637 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15529 251.50246 -654.65775 304.60119 DYNA PROP> 20.40157 -402.23557 258.04128 0.91972 340.72757 DYNA INTERN> 85.80332 109.82458 0.00000 41.34220 25.90382 DYNA EXTERN> -163.27866 -480.48022 0.00000 -273.77279 0.00000 DYNA PRESS> 0.00000 -227.15171 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 -403.25079 247.36729 -650.61808 299.59298 DYNA PROP> 20.17950 -400.32675 253.60418 2.92404 62.90048 DYNA INTERN> 72.58357 113.88387 0.00000 39.62516 35.30824 DYNA EXTERN> -162.38982 -476.73586 0.00000 -272.89325 0.00000 DYNA PRESS> 0.00000 -41.93366 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 -403.09635 253.79220 -656.88855 307.37436 DYNA PROP> 20.52367 -400.34826 260.27184 2.74809 -17.42165 DYNA INTERN> 78.14270 122.05933 0.00000 35.98867 28.60769 DYNA EXTERN> -175.68544 -474.27485 0.00000 -271.72666 0.00000 DYNA PRESS> 0.00000 11.61443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.09635 253.79220 -656.88855 307.37436 DYNA PROP> 20.52367 -402.22423 260.27184 0.87212 -17.42165 DYNA INTERN> 78.14270 122.05933 0.00000 35.98867 28.60769 DYNA EXTERN> -175.68544 -474.27485 0.00000 -271.72666 0.00000 DYNA PRESS> 0.00000 11.61443 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 -402.67123 248.21019 -650.88142 300.61384 DYNA PROP> 21.03704 -400.41539 255.23642 2.25583 34.96424 DYNA INTERN> 77.19782 98.35022 0.00000 39.31010 35.03220 DYNA EXTERN> -141.70942 -486.27680 0.00000 -272.78554 0.00000 DYNA PRESS> 0.00000 -23.30950 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 -402.83142 232.17110 -635.00252 281.18848 DYNA PROP> 21.38025 -400.46289 239.27591 2.36853 795.59576 DYNA INTERN> 92.26224 94.86577 0.00000 47.43681 31.30681 DYNA EXTERN> -153.19348 -469.46223 0.00000 -278.21844 0.00000 DYNA PRESS> 0.00000 -530.39717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.83142 232.17110 -635.00252 281.18848 DYNA PROP> 21.38025 -402.97516 239.27591 -0.14374 795.59576 DYNA INTERN> 92.26224 94.86577 0.00000 47.43681 31.30681 DYNA EXTERN> -153.19348 -469.46223 0.00000 -278.21844 0.00000 DYNA PRESS> 0.00000 -530.39717 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 -403.14677 246.31853 -649.46530 298.32280 DYNA PROP> 20.73113 -400.38081 253.04622 2.76596 356.30719 DYNA INTERN> 75.99563 110.93868 0.00000 34.97241 29.56309 DYNA EXTERN> -152.93066 -472.17170 0.00000 -275.83275 0.00000 DYNA PRESS> 0.00000 -237.53812 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 -403.43160 252.96400 -656.39559 306.37130 DYNA PROP> 20.36550 -400.44404 259.64280 2.98756 -53.51642 DYNA INTERN> 73.37185 95.57604 0.00000 32.98992 32.52928 DYNA EXTERN> -148.11750 -467.29164 0.00000 -275.45354 0.00000 DYNA PRESS> 0.00000 35.67761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43160 252.96400 -656.39559 306.37130 DYNA PROP> 20.36550 -400.58303 259.64280 2.84857 -53.51642 DYNA INTERN> 73.37185 95.57604 0.00000 32.98992 32.52928 DYNA EXTERN> -148.11750 -467.29164 0.00000 -275.45354 0.00000 DYNA PRESS> 0.00000 35.67761 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 -402.80307 236.34962 -639.15269 286.24920 DYNA PROP> 21.60886 -400.53589 243.69187 2.26718 107.89877 DYNA INTERN> 84.81180 107.87072 0.00000 34.75376 32.60347 DYNA EXTERN> -148.48526 -481.29911 0.00000 -269.40807 0.00000 DYNA PRESS> 0.00000 -71.93251 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 -403.72787 250.47981 -654.20768 303.36264 DYNA PROP> 20.57596 -400.40645 256.94188 3.32142 102.08344 DYNA INTERN> 79.14379 109.33777 0.00000 36.78548 33.73955 DYNA EXTERN> -159.53874 -478.33565 0.00000 -275.33987 0.00000 DYNA PRESS> 0.00000 -68.05563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.72787 250.47981 -654.20768 303.36264 DYNA PROP> 20.57596 -400.18113 256.94188 3.54673 102.08344 DYNA INTERN> 79.14379 109.33777 0.00000 36.78548 33.73955 DYNA EXTERN> -159.53874 -478.33565 0.00000 -275.33987 0.00000 DYNA PRESS> 0.00000 -68.05563 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 -403.27023 246.94356 -650.21379 299.07979 DYNA PROP> 21.21802 -400.46755 253.71459 2.80268 226.75945 DYNA INTERN> 85.98236 94.67921 0.00000 41.03672 38.20582 DYNA EXTERN> -152.89686 -481.14455 0.00000 -276.07649 0.00000 DYNA PRESS> 0.00000 -151.17297 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 -402.24849 247.39208 -649.64057 299.62300 DYNA PROP> 22.22461 -400.40359 255.03896 1.84491 -79.49853 DYNA INTERN> 87.32417 95.59655 0.00000 35.56340 31.67167 DYNA EXTERN> -156.23415 -472.89527 0.00000 -270.66694 0.00000 DYNA PRESS> 0.00000 52.99902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.81687 246.17165 -648.98852 298.14491 AVER PROP> 21.27659 -400.45568 253.25566 2.36118 265.48747 AVER INTERN> 82.01050 107.08489 0.00000 36.91590 34.30765 AVER EXTERN> -157.48329 -477.30066 0.00000 -274.52351 0.00000 AVER PRESS> 0.00000 -176.99165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 156.00000 0.44162 8.33348 8.60247 10.09289 FLUC PROP> 0.72775 0.10552 8.05846 0.46631 277.69314 FLUC INTERN> 6.70470 7.29389 0.00000 4.30661 4.14293 FLUC EXTERN> 6.76863 8.03051 0.00000 2.80646 0.00000 FLUC PRESS> 0.00000 185.12876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.45740066E-04 -1.45740066E-04 E AT STEP 0 : -400.38274 -400.38274 CORR. COEFFICIENT : -0.39871406 -0.39871406 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.24849 247.39208 -649.64057 299.62300 DYNA PROP> 22.22461 -399.41083 255.03896 2.83767 -79.49853 DYNA INTERN> 87.32417 95.59655 0.00000 35.56340 31.67167 DYNA EXTERN> -156.23415 -472.89527 0.00000 -270.66694 0.00000 DYNA PRESS> 0.00000 52.99902 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 -402.25676 234.27068 -636.52744 283.73133 DYNA PROP> 21.95666 -400.26517 241.75580 1.99160 36.55323 DYNA INTERN> 85.19076 107.42641 0.00000 37.24414 40.12434 DYNA EXTERN> -166.66247 -465.26901 0.00000 -274.58162 0.00000 DYNA PRESS> 0.00000 -24.36882 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 -402.44868 234.86090 -637.30958 284.44616 DYNA PROP> 22.18260 -400.37610 242.53432 2.07257 284.72667 DYNA INTERN> 87.85414 106.33472 0.00000 32.60767 38.55278 DYNA EXTERN> -154.12479 -477.24375 0.00000 -271.29035 0.00000 DYNA PRESS> 0.00000 -189.81778 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> 78200 156.40000 -402.44868 234.86090 -637.30958 284.44616 DYNA PROP> 22.18260 -398.80779 242.53432 3.64089 284.72667 DYNA INTERN> 87.85414 106.33472 0.00000 32.60767 38.55278 DYNA EXTERN> -154.12479 -477.24375 0.00000 -271.29035 0.00000 DYNA PRESS> 0.00000 -189.81778 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 -403.12655 241.03672 -644.16326 291.92586 DYNA PROP> 21.14879 -400.40501 248.00539 2.72153 -6.55851 DYNA INTERN> 83.01980 101.21930 0.00000 38.80661 31.86008 DYNA EXTERN> -152.02072 -474.37692 0.00000 -272.67142 0.00000 DYNA PRESS> 0.00000 4.37234 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 -402.71640 241.81895 -644.53536 292.87325 DYNA PROP> 21.97227 -400.51313 249.13173 2.20327 449.69204 DYNA INTERN> 78.31588 109.78916 0.00000 50.13420 26.56307 DYNA EXTERN> -152.66536 -481.61267 0.00000 -275.05964 0.00000 DYNA PRESS> 0.00000 -299.79469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.71640 241.81895 -644.53536 292.87325 DYNA PROP> 21.97227 -399.01570 249.13173 3.70070 449.69204 DYNA INTERN> 78.31588 109.78916 0.00000 50.13420 26.56307 DYNA EXTERN> -152.66536 -481.61267 0.00000 -275.05964 0.00000 DYNA PRESS> 0.00000 -299.79469 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 -402.77568 241.07159 -643.84727 291.96809 DYNA PROP> 21.79425 -400.46512 248.25460 2.31055 331.33824 DYNA INTERN> 79.87193 112.26255 0.00000 42.85213 32.41522 DYNA EXTERN> -164.34887 -469.13920 0.00000 -277.76103 0.00000 DYNA PRESS> 0.00000 -220.89216 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 -402.97169 246.19796 -649.16966 298.17678 DYNA PROP> 21.68928 -400.23840 253.37043 2.73329 799.41808 DYNA INTERN> 89.13948 102.89635 0.00000 39.29351 34.31399 DYNA EXTERN> -149.49452 -492.80292 0.00000 -272.51554 0.00000 DYNA PRESS> 0.00000 -532.94539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97169 246.19796 -649.16966 298.17678 DYNA PROP> 21.68928 -398.82924 253.37043 4.14245 799.41808 DYNA INTERN> 89.13948 102.89635 0.00000 39.29351 34.31399 DYNA EXTERN> -149.49452 -492.80292 0.00000 -272.51554 0.00000 DYNA PRESS> 0.00000 -532.94539 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 -403.30915 255.80457 -659.11372 309.81158 DYNA PROP> 20.93480 -400.22264 262.60045 3.08651 -36.85748 DYNA INTERN> 78.21776 97.24008 0.00000 41.42718 25.70962 DYNA EXTERN> -146.39206 -487.07998 0.00000 -268.23632 0.00000 DYNA PRESS> 0.00000 24.57166 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 -402.92852 256.09339 -659.02191 310.16139 DYNA PROP> 21.54503 -400.18432 263.08571 2.74420 142.72750 DYNA INTERN> 89.17427 97.22483 0.00000 40.75938 30.62057 DYNA EXTERN> -165.05868 -480.53936 0.00000 -271.20292 0.00000 DYNA PRESS> 0.00000 -95.15167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92852 256.09339 -659.02191 310.16139 DYNA PROP> 21.54503 -400.29624 263.08571 2.63228 142.72750 DYNA INTERN> 89.17427 97.22483 0.00000 40.75938 30.62057 DYNA EXTERN> -165.05868 -480.53936 0.00000 -271.20292 0.00000 DYNA PRESS> 0.00000 -95.15167 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 -402.93675 241.39965 -644.33640 292.36541 DYNA PROP> 20.95937 -400.09874 248.19192 2.83801 111.34570 DYNA INTERN> 83.05373 97.28245 0.00000 39.72085 38.49322 DYNA EXTERN> -151.84893 -482.14445 0.00000 -268.89326 0.00000 DYNA PRESS> 0.00000 -74.23047 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 -402.49206 238.93042 -641.42247 289.37486 DYNA PROP> 21.71899 -400.30170 246.09696 2.19036 489.30351 DYNA INTERN> 86.98564 106.10108 0.00000 41.63661 34.37333 DYNA EXTERN> -153.91377 -485.62291 0.00000 -270.98246 0.00000 DYNA PRESS> 0.00000 -326.20234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.73616 243.02256 -645.75871 294.33096 AVER PROP> 21.51645 -400.33352 250.22806 2.40264 247.26824 AVER INTERN> 82.73242 106.72808 0.00000 39.55165 33.50694 AVER EXTERN> -157.25334 -478.21280 0.00000 -272.81166 0.00000 AVER PRESS> 0.00000 -164.84549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 158.00000 0.46066 8.80483 9.10599 10.66376 FLUC PROP> 0.71401 0.14367 8.54529 0.48204 262.50487 FLUC INTERN> 6.56499 6.39853 0.00000 4.62968 3.85452 FLUC EXTERN> 6.36982 6.34801 0.00000 2.89301 0.00000 FLUC PRESS> 0.00000 175.00325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06760596E-04 2.06760596E-04 E AT STEP 0 : -400.43700 -400.43700 CORR. COEFFICIENT : 0.41544173 0.41544173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49206 238.93042 -641.42247 289.37486 DYNA PROP> 21.71899 -398.12630 246.09696 4.36575 489.30351 DYNA INTERN> 86.98564 106.10108 0.00000 41.63661 34.37333 DYNA EXTERN> -153.91377 -485.62291 0.00000 -270.98246 0.00000 DYNA PRESS> 0.00000 -326.20234 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 -402.13813 227.33316 -629.47128 275.32912 DYNA PROP> 21.72721 -400.37024 234.94736 1.76788 758.12601 DYNA INTERN> 85.21357 117.92154 0.00000 40.57365 41.42947 DYNA EXTERN> -153.06897 -491.30017 0.00000 -270.24038 0.00000 DYNA PRESS> 0.00000 -505.41734 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 -402.66070 259.14690 -661.80760 313.85957 DYNA PROP> 21.12021 -400.19979 266.19491 2.46090 378.32050 DYNA INTERN> 82.72194 98.15051 0.00000 38.99871 30.23446 DYNA EXTERN> -157.34233 -488.52021 0.00000 -266.05068 0.00000 DYNA PRESS> 0.00000 -252.21366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.66070 259.14690 -661.80760 313.85957 DYNA PROP> 21.12021 -398.69675 266.19491 3.96395 378.32050 DYNA INTERN> 82.72194 98.15051 0.00000 38.99871 30.23446 DYNA EXTERN> -157.34233 -488.52021 0.00000 -266.05068 0.00000 DYNA PRESS> 0.00000 -252.21366 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 -402.53281 250.58393 -653.11674 303.48874 DYNA PROP> 20.99980 -400.07670 257.54092 2.45611 318.72601 DYNA INTERN> 78.98280 107.79429 0.00000 34.74104 34.28859 DYNA EXTERN> -162.45154 -481.68108 0.00000 -264.79086 0.00000 DYNA PRESS> 0.00000 -212.48401 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 -402.52412 241.48546 -644.00958 292.46934 DYNA PROP> 21.31917 -400.13595 248.49480 2.38817 -146.74324 DYNA INTERN> 75.84298 104.46402 0.00000 45.45243 36.29698 DYNA EXTERN> -145.05004 -494.24819 0.00000 -266.76776 0.00000 DYNA PRESS> 0.00000 97.82883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52412 241.48546 -644.00958 292.46934 DYNA PROP> 21.31917 -400.71961 248.49480 1.80451 -146.74324 DYNA INTERN> 75.84298 104.46402 0.00000 45.45243 36.29698 DYNA EXTERN> -145.05004 -494.24819 0.00000 -266.76776 0.00000 DYNA PRESS> 0.00000 97.82883 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 -402.56020 245.80493 -648.36514 297.70077 DYNA PROP> 21.13503 -400.46386 252.80803 2.09634 271.26333 DYNA INTERN> 80.68493 113.12374 0.00000 37.56659 31.83690 DYNA EXTERN> -165.35105 -468.56607 0.00000 -277.66017 0.00000 DYNA PRESS> 0.00000 -180.84222 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 -403.05657 244.85079 -647.90736 296.54518 DYNA PROP> 20.38560 -400.49884 251.36116 2.55773 -161.84542 DYNA INTERN> 76.20678 115.61374 0.00000 31.10057 31.43730 DYNA EXTERN> -147.50175 -479.47406 0.00000 -275.28994 0.00000 DYNA PRESS> 0.00000 107.89694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05657 244.85079 -647.90736 296.54518 DYNA PROP> 20.38560 -400.96703 251.36116 2.08954 -161.84542 DYNA INTERN> 76.20678 115.61374 0.00000 31.10057 31.43730 DYNA EXTERN> -147.50175 -479.47406 0.00000 -275.28994 0.00000 DYNA PRESS> 0.00000 107.89694 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 -402.16970 226.37837 -628.54807 274.17275 DYNA PROP> 22.09089 -400.50301 233.84544 1.66670 480.13396 DYNA INTERN> 87.91807 112.39008 0.00000 40.29803 36.17614 DYNA EXTERN> -139.47662 -493.22255 0.00000 -272.63121 0.00000 DYNA PRESS> 0.00000 -320.08930 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 -402.43379 242.78538 -645.21917 294.04371 DYNA PROP> 21.62989 -400.38758 249.89598 2.04620 439.75361 DYNA INTERN> 88.99205 102.07026 0.00000 32.85625 41.58002 DYNA EXTERN> -156.54308 -478.07121 0.00000 -276.10345 0.00000 DYNA PRESS> 0.00000 -293.16907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.43379 242.78538 -645.21917 294.04371 DYNA PROP> 21.62989 -401.80071 249.89598 0.63308 439.75361 DYNA INTERN> 88.99205 102.07026 0.00000 32.85625 41.58002 DYNA EXTERN> -156.54308 -478.07121 0.00000 -276.10345 0.00000 DYNA PRESS> 0.00000 -293.16907 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 -402.37269 242.35980 -644.73249 293.52828 DYNA PROP> 22.05284 -400.29711 249.56525 2.07558 279.40234 DYNA INTERN> 84.37341 105.94674 0.00000 35.17099 35.10941 DYNA EXTERN> -156.31183 -474.64582 0.00000 -274.37539 0.00000 DYNA PRESS> 0.00000 -186.26823 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 -403.58576 248.85228 -652.43803 301.39149 DYNA PROP> 19.92413 -400.34016 254.98037 3.24559 488.30230 DYNA INTERN> 78.14497 114.33197 0.00000 34.24262 29.50824 DYNA EXTERN> -154.61629 -481.72730 0.00000 -272.32224 0.00000 DYNA PRESS> 0.00000 -325.53487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.63855 243.66522 -646.30377 295.10931 AVER PROP> 21.16120 -400.32820 250.59782 2.31035 250.95105 AVER INTERN> 81.79068 107.33434 0.00000 37.02860 34.58659 AVER EXTERN> -153.91608 -481.61749 0.00000 -271.51042 0.00000 AVER PRESS> 0.00000 -167.30070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 160.00000 0.43168 8.95326 9.19002 10.84353 FLUC PROP> 0.70466 0.14651 8.73179 0.45682 275.88554 FLUC INTERN> 6.48867 6.92305 0.00000 4.14276 4.21958 FLUC EXTERN> 6.41184 7.23484 0.00000 4.03811 0.00000 FLUC PRESS> 0.00000 183.92369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.96788215E-04 -1.96788215E-04 E AT STEP 0 : -400.22971 -400.22971 CORR. COEFFICIENT : -0.38773037 -0.38773037 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.58576 248.85228 -652.43803 301.39149 DYNA PROP> 19.92413 -403.25200 254.98037 0.33376 488.30230 DYNA INTERN> 78.14497 114.33197 0.00000 34.24262 29.50824 DYNA EXTERN> -154.61629 -481.72730 0.00000 -272.32224 0.00000 DYNA PRESS> 0.00000 -325.53487 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 -402.46513 239.64014 -642.10527 290.23443 DYNA PROP> 21.73840 -400.42112 246.84652 2.04401 321.73764 DYNA INTERN> 86.53203 110.23258 0.00000 27.47703 44.54798 DYNA EXTERN> -149.90365 -489.32748 0.00000 -271.66376 0.00000 DYNA PRESS> 0.00000 -214.49176 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 -402.52607 239.56130 -642.08737 290.13894 DYNA PROP> 22.00811 -400.40942 246.74060 2.11664 539.96718 DYNA INTERN> 84.28140 110.10746 0.00000 30.97456 32.18279 DYNA EXTERN> -144.20227 -482.07247 0.00000 -273.35885 0.00000 DYNA PRESS> 0.00000 -359.97812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52607 239.56130 -642.08737 290.13894 DYNA PROP> 22.00811 -404.26732 246.74060 -1.74125 539.96718 DYNA INTERN> 84.28140 110.10746 0.00000 30.97456 32.18279 DYNA EXTERN> -144.20227 -482.07247 0.00000 -273.35885 0.00000 DYNA PRESS> 0.00000 -359.97812 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 -403.18535 249.52997 -652.71532 302.21226 DYNA PROP> 21.29317 -400.33142 256.17957 2.85393 209.51119 DYNA INTERN> 88.20332 101.82145 0.00000 37.70432 31.80525 DYNA EXTERN> -151.69055 -485.94917 0.00000 -274.60994 0.00000 DYNA PRESS> 0.00000 -139.67413 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 -403.08221 256.98298 -660.06519 311.23879 DYNA PROP> 21.06950 -400.35895 263.70507 2.72326 27.29287 DYNA INTERN> 83.97273 101.00706 0.00000 40.74818 33.37082 DYNA EXTERN> -153.49881 -493.97610 0.00000 -271.68907 0.00000 DYNA PRESS> 0.00000 -18.19524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.08221 256.98298 -660.06519 311.23879 DYNA PROP> 21.06950 -403.91444 263.70507 -0.83223 27.29287 DYNA INTERN> 83.97273 101.00706 0.00000 40.74818 33.37082 DYNA EXTERN> -153.49881 -493.97610 0.00000 -271.68907 0.00000 DYNA PRESS> 0.00000 -18.19524 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 -403.56039 267.60250 -671.16289 324.10037 DYNA PROP> 20.36729 -400.39456 274.00350 3.16583 163.34666 DYNA INTERN> 69.62352 110.12201 0.00000 29.93470 29.50310 DYNA EXTERN> -152.55960 -486.30254 0.00000 -271.48408 0.00000 DYNA PRESS> 0.00000 -108.89778 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 -403.34628 255.19612 -658.54240 309.07468 DYNA PROP> 20.64645 -400.54262 261.80471 2.80366 613.06710 DYNA INTERN> 87.50048 101.52686 0.00000 36.44962 32.18730 DYNA EXTERN> -153.18669 -490.22249 0.00000 -272.79747 0.00000 DYNA PRESS> 0.00000 -408.71140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.34628 255.19612 -658.54240 309.07468 DYNA PROP> 20.64645 -404.19085 261.80471 -0.84458 613.06710 DYNA INTERN> 87.50048 101.52686 0.00000 36.44962 32.18730 DYNA EXTERN> -153.18669 -490.22249 0.00000 -272.79747 0.00000 DYNA PRESS> 0.00000 -408.71140 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 -402.63249 248.06466 -650.69715 300.43758 DYNA PROP> 21.45459 -400.42681 255.22094 2.20568 -343.04711 DYNA INTERN> 75.64751 105.25653 0.00000 36.31665 29.28068 DYNA EXTERN> -144.97553 -482.09093 0.00000 -270.13207 0.00000 DYNA PRESS> 0.00000 228.69807 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 -403.08415 238.67880 -641.76295 289.07012 DYNA PROP> 20.66362 -400.40784 245.49650 2.67631 499.04968 DYNA INTERN> 77.45207 112.81310 0.00000 39.77631 43.84857 DYNA EXTERN> -160.63378 -480.09978 0.00000 -274.91944 0.00000 DYNA PRESS> 0.00000 -332.69978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.08415 238.67880 -641.76295 289.07012 DYNA PROP> 20.66362 -398.63610 245.49650 4.44805 499.04968 DYNA INTERN> 77.45207 112.81310 0.00000 39.77631 43.84857 DYNA EXTERN> -160.63378 -480.09978 0.00000 -274.91944 0.00000 DYNA PRESS> 0.00000 -332.69978 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 -402.48978 238.80184 -641.29162 289.21914 DYNA PROP> 21.51075 -400.47216 246.02555 2.01761 71.45745 DYNA INTERN> 79.57295 109.55942 0.00000 38.98244 35.95918 DYNA EXTERN> -144.12444 -486.06700 0.00000 -275.17417 0.00000 DYNA PRESS> 0.00000 -47.63830 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 -403.17717 259.76529 -662.94246 314.60852 DYNA PROP> 20.39959 -400.23044 266.26804 2.94673 984.97075 DYNA INTERN> 81.04628 102.07183 0.00000 31.10702 29.15136 DYNA EXTERN> -153.72661 -477.51470 0.00000 -275.07764 0.00000 DYNA PRESS> 0.00000 -656.64717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.74110 245.56656 -648.30766 297.41207 AVER PROP> 21.30647 -400.39039 252.61780 2.35071 240.63316 AVER INTERN> 82.36895 108.66953 0.00000 34.82488 33.03883 AVER EXTERN> -150.72066 -483.82074 0.00000 -272.66846 0.00000 AVER PRESS> 0.00000 -160.42211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 162.00000 0.40633 8.74565 9.01402 10.59208 FLUC PROP> 0.66716 0.08425 8.50112 0.43615 269.05688 FLUC INTERN> 6.33099 6.60511 0.00000 4.17684 4.29058 FLUC EXTERN> 7.06304 7.46041 0.00000 1.98177 0.00000 FLUC PRESS> 0.00000 179.37125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.27239944E-05 -2.27239944E-05 E AT STEP 0 : -400.37901 -400.37901 CORR. COEFFICIENT : -7.78649761E-02 -7.78649761E-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> 81000 162.00000 -403.17717 259.76529 -662.94246 314.60852 DYNA PROP> 20.39959 -401.02922 266.26804 2.14796 984.97075 DYNA INTERN> 81.04628 102.07183 0.00000 31.10702 29.15136 DYNA EXTERN> -153.72661 -477.51470 0.00000 -275.07764 0.00000 DYNA PRESS> 0.00000 -656.64717 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 -402.30529 233.37935 -635.68463 282.65182 DYNA PROP> 21.24404 -400.25973 240.78259 2.04555 309.18266 DYNA INTERN> 86.10896 110.24940 0.00000 34.65793 40.06429 DYNA EXTERN> -154.31622 -479.52007 0.00000 -272.92892 0.00000 DYNA PRESS> 0.00000 -206.12177 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 -402.48825 257.88698 -660.37522 312.33365 DYNA PROP> 21.21838 -400.25707 265.09081 2.23117 90.31511 DYNA INTERN> 79.78625 108.70824 0.00000 27.97532 41.45799 DYNA EXTERN> -164.07359 -481.08277 0.00000 -273.14666 0.00000 DYNA PRESS> 0.00000 -60.21007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48825 257.88698 -660.37522 312.33365 DYNA PROP> 21.21838 -397.07593 265.09081 5.41232 90.31511 DYNA INTERN> 79.78625 108.70824 0.00000 27.97532 41.45799 DYNA EXTERN> -164.07359 -481.08277 0.00000 -273.14666 0.00000 DYNA PRESS> 0.00000 -60.21007 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 -402.58167 241.38035 -643.96202 292.34204 DYNA PROP> 21.28839 -400.37346 248.50407 2.20821 -498.59955 DYNA INTERN> 83.84302 108.37160 0.00000 34.25403 33.37221 DYNA EXTERN> -160.47030 -469.61125 0.00000 -273.72134 0.00000 DYNA PRESS> 0.00000 332.39970 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 -402.49724 243.52004 -646.01727 294.93347 DYNA PROP> 21.12270 -400.34616 250.72092 2.15108 -101.30442 DYNA INTERN> 81.47227 112.46108 0.00000 32.65529 29.50724 DYNA EXTERN> -144.59274 -483.75637 0.00000 -273.76403 0.00000 DYNA PRESS> 0.00000 67.53628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49724 243.52004 -646.01727 294.93347 DYNA PROP> 21.12270 -397.85696 250.72092 4.64028 -101.30442 DYNA INTERN> 81.47227 112.46108 0.00000 32.65529 29.50724 DYNA EXTERN> -144.59274 -483.75637 0.00000 -273.76403 0.00000 DYNA PRESS> 0.00000 67.53628 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 -402.52180 244.96698 -647.48878 296.68591 DYNA PROP> 21.26931 -400.43775 252.06874 2.08405 112.12215 DYNA INTERN> 80.59971 110.18310 0.00000 34.41255 33.52211 DYNA EXTERN> -152.78489 -478.16835 0.00000 -275.25301 0.00000 DYNA PRESS> 0.00000 -74.74810 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 -402.44747 238.31651 -640.76398 288.63134 DYNA PROP> 21.46564 -400.48052 245.52763 1.96695 178.08999 DYNA INTERN> 82.77560 114.62137 0.00000 31.12934 38.41635 DYNA EXTERN> -146.62668 -487.41991 0.00000 -273.66006 0.00000 DYNA PRESS> 0.00000 -118.72666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.44747 238.31651 -640.76398 288.63134 DYNA PROP> 21.46564 -401.80339 245.52763 0.64408 178.08999 DYNA INTERN> 82.77560 114.62137 0.00000 31.12934 38.41635 DYNA EXTERN> -146.62668 -487.41991 0.00000 -273.66006 0.00000 DYNA PRESS> 0.00000 -118.72666 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 -402.62731 250.98797 -653.61528 303.97808 DYNA PROP> 20.99490 -400.39031 258.02265 2.23699 338.44153 DYNA INTERN> 77.21579 104.16952 0.00000 32.53109 39.69484 DYNA EXTERN> -153.56890 -475.53263 0.00000 -278.12499 0.00000 DYNA PRESS> 0.00000 -225.62769 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 -403.18295 260.35253 -663.53548 315.31974 DYNA PROP> 20.58439 -400.38610 266.89548 2.79685 817.17153 DYNA INTERN> 80.43921 108.18691 0.00000 34.23053 31.42828 DYNA EXTERN> -152.19993 -488.97068 0.00000 -276.64980 0.00000 DYNA PRESS> 0.00000 -544.78102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18295 260.35253 -663.53548 315.31974 DYNA PROP> 20.58439 -402.78090 266.89548 0.40204 817.17153 DYNA INTERN> 80.43921 108.18691 0.00000 34.23053 31.42828 DYNA EXTERN> -152.19993 -488.97068 0.00000 -276.64980 0.00000 DYNA PRESS> 0.00000 -544.78102 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 -402.65503 235.73064 -638.38567 285.49953 DYNA PROP> 21.10838 -400.28222 242.62891 2.37281 276.92006 DYNA INTERN> 85.68213 107.68021 0.00000 28.93454 41.62308 DYNA EXTERN> -164.10108 -461.01605 0.00000 -277.18850 0.00000 DYNA PRESS> 0.00000 -184.61337 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 -403.01578 257.48817 -660.50395 311.85065 DYNA PROP> 20.82941 -400.31073 264.22222 2.70505 -21.16217 DYNA INTERN> 77.46399 104.81915 0.00000 36.47369 35.06956 DYNA EXTERN> -150.69266 -491.67333 0.00000 -271.96435 0.00000 DYNA PRESS> 0.00000 14.10811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.68276 246.43358 -649.11633 298.46213 AVER PROP> 21.10096 -400.34463 253.44824 2.33812 247.05506 AVER INTERN> 81.82357 108.64814 0.00000 33.18437 34.92007 AVER EXTERN> -152.06962 -480.47041 0.00000 -275.15246 0.00000 AVER PRESS> 0.00000 -164.70337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 164.00000 0.38442 8.17042 8.39966 9.89540 FLUC PROP> 0.64946 0.08806 7.95508 0.41501 262.77090 FLUC INTERN> 6.34784 6.91724 0.00000 3.63819 4.25970 FLUC EXTERN> 6.63858 6.97186 0.00000 2.19487 0.00000 FLUC PRESS> 0.00000 175.18060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00999953E-04 -1.00999953E-04 E AT STEP 0 : -400.29408 -400.29408 CORR. COEFFICIENT : -0.33109808 -0.33109808 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01578 257.48817 -660.50395 311.85065 DYNA PROP> 20.82941 -400.69172 264.22222 2.32406 -21.16217 DYNA INTERN> 77.46399 104.81915 0.00000 36.47369 35.06956 DYNA EXTERN> -150.69266 -491.67333 0.00000 -271.96435 0.00000 DYNA PRESS> 0.00000 14.10811 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 -403.69590 256.55823 -660.25413 310.72436 DYNA PROP> 19.95125 -400.29888 262.72716 3.39702 312.69553 DYNA INTERN> 76.76622 97.54972 0.00000 38.94845 32.39246 DYNA EXTERN> -149.47103 -478.31308 0.00000 -278.12688 0.00000 DYNA PRESS> 0.00000 -208.46369 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 -402.60539 238.13197 -640.73736 288.40784 DYNA PROP> 21.92552 -400.50013 245.50891 2.10526 580.90825 DYNA INTERN> 84.25887 110.03455 0.00000 32.79597 34.80190 DYNA EXTERN> -146.62944 -481.67435 0.00000 -274.32487 0.00000 DYNA PRESS> 0.00000 -387.27217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60539 238.13197 -640.73736 288.40784 DYNA PROP> 21.92552 -400.23109 245.50891 2.37431 580.90825 DYNA INTERN> 84.25887 110.03455 0.00000 32.79597 34.80190 DYNA EXTERN> -146.62944 -481.67435 0.00000 -274.32487 0.00000 DYNA PRESS> 0.00000 -387.27217 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 -402.77201 235.58826 -638.36027 285.32709 DYNA PROP> 21.57206 -400.43621 242.81448 2.33579 4.09771 DYNA INTERN> 77.14061 124.41960 0.00000 33.67644 37.02403 DYNA EXTERN> -158.19430 -478.91449 0.00000 -273.51216 0.00000 DYNA PRESS> 0.00000 -2.73181 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 -402.54230 233.71546 -636.25775 283.05889 DYNA PROP> 22.11276 -400.42278 241.32262 2.11951 519.02892 DYNA INTERN> 87.24171 109.22233 0.00000 34.14314 36.76126 DYNA EXTERN> -154.09020 -473.02428 0.00000 -276.51170 0.00000 DYNA PRESS> 0.00000 -346.01928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54230 233.71546 -636.25775 283.05889 DYNA PROP> 22.11276 -400.90701 241.32262 1.63528 519.02892 DYNA INTERN> 87.24171 109.22233 0.00000 34.14314 36.76126 DYNA EXTERN> -154.09020 -473.02428 0.00000 -276.51170 0.00000 DYNA PRESS> 0.00000 -346.01928 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 -403.27000 255.99139 -659.26139 310.03786 DYNA PROP> 20.82232 -400.29741 262.55745 2.97259 267.80145 DYNA INTERN> 84.30501 100.77645 0.00000 29.70282 39.32937 DYNA EXTERN> -148.47527 -488.65223 0.00000 -276.24753 0.00000 DYNA PRESS> 0.00000 -178.53430 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 -402.30806 240.56484 -642.87290 291.35435 DYNA PROP> 22.07911 -400.22068 248.07481 2.08738 437.83520 DYNA INTERN> 91.83662 117.43262 0.00000 35.92811 30.15202 DYNA EXTERN> -153.23275 -488.46206 0.00000 -276.52747 0.00000 DYNA PRESS> 0.00000 -291.89014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.30806 240.56484 -642.87290 291.35435 DYNA PROP> 22.07911 -399.74170 248.07481 2.56636 437.83520 DYNA INTERN> 91.83662 117.43262 0.00000 35.92811 30.15202 DYNA EXTERN> -153.23275 -488.46206 0.00000 -276.52747 0.00000 DYNA PRESS> 0.00000 -291.89014 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 -402.33878 246.25104 -648.58983 298.24106 DYNA PROP> 21.62504 -400.40087 253.79864 1.93792 249.82245 DYNA INTERN> 75.17716 117.38467 0.00000 40.22924 35.00481 DYNA EXTERN> -151.75908 -488.56184 0.00000 -276.06478 0.00000 DYNA PRESS> 0.00000 -166.54830 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 -402.05435 239.53647 -641.59081 290.10887 DYNA PROP> 21.20635 -400.29049 247.18880 1.76386 223.50606 DYNA INTERN> 74.49124 115.57263 0.00000 36.78727 39.51864 DYNA EXTERN> -147.24898 -485.56556 0.00000 -275.14606 0.00000 DYNA PRESS> 0.00000 -149.00404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05435 239.53647 -641.59081 290.10887 DYNA PROP> 21.20635 -399.14489 247.18880 2.90946 223.50606 DYNA INTERN> 74.49124 115.57263 0.00000 36.78727 39.51864 DYNA EXTERN> -147.24898 -485.56556 0.00000 -275.14606 0.00000 DYNA PRESS> 0.00000 -149.00404 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 -403.13338 254.29624 -657.42961 307.98481 DYNA PROP> 20.99236 -400.15990 261.09249 2.97347 -523.52896 DYNA INTERN> 84.79231 93.56264 0.00000 35.20490 35.24204 DYNA EXTERN> -152.56711 -480.55529 0.00000 -273.10911 0.00000 DYNA PRESS> 0.00000 349.01931 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 -403.26644 250.99635 -654.26279 303.98823 DYNA PROP> 21.21803 -400.16414 257.81400 3.10230 452.66289 DYNA INTERN> 79.70332 103.62281 0.00000 38.27599 34.32014 DYNA EXTERN> -149.98694 -485.82576 0.00000 -274.37235 0.00000 DYNA PRESS> 0.00000 -301.77526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.73192 244.48660 -647.21852 296.10410 AVER PROP> 21.31781 -400.34776 251.63714 2.38416 252.43877 AVER INTERN> 82.26010 107.81499 0.00000 35.13936 35.40486 AVER EXTERN> -150.96128 -481.32466 0.00000 -275.55190 0.00000 AVER PRESS> 0.00000 -168.29251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 166.00000 0.36785 8.25087 8.45887 9.99285 FLUC PROP> 0.59995 0.10527 8.05190 0.38800 236.76809 FLUC INTERN> 6.22985 7.03823 0.00000 3.79026 4.08097 FLUC EXTERN> 6.14544 6.08365 0.00000 1.75641 0.00000 FLUC PRESS> 0.00000 157.84539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79027465E-04 2.79027465E-04 E AT STEP 0 : -400.48741 -400.48741 CORR. COEFFICIENT : 0.76518472 0.76518472 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.26644 250.99635 -654.26279 303.98823 DYNA PROP> 21.21803 -399.13343 257.81400 4.13301 452.66289 DYNA INTERN> 79.70332 103.62281 0.00000 38.27599 34.32014 DYNA EXTERN> -149.98694 -485.82576 0.00000 -274.37235 0.00000 DYNA PRESS> 0.00000 -301.77526 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 -402.28248 239.91918 -642.20166 290.57238 DYNA PROP> 22.13406 -400.41553 247.69221 1.86695 354.08055 DYNA INTERN> 88.54937 115.51994 0.00000 33.72433 28.64757 DYNA EXTERN> -159.96144 -475.08453 0.00000 -273.59690 0.00000 DYNA PRESS> 0.00000 -236.05370 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 -403.08090 239.66074 -642.74164 290.25938 DYNA PROP> 20.42480 -400.27582 246.70856 2.80508 -6.19055 DYNA INTERN> 69.99337 113.43246 0.00000 44.11733 31.56393 DYNA EXTERN> -150.15274 -482.04991 0.00000 -269.64609 0.00000 DYNA PRESS> 0.00000 4.12703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.08090 239.66074 -642.74164 290.25938 DYNA PROP> 20.42480 -400.43083 246.70856 2.65006 -6.19055 DYNA INTERN> 69.99337 113.43246 0.00000 44.11733 31.56393 DYNA EXTERN> -150.15274 -482.04991 0.00000 -269.64609 0.00000 DYNA PRESS> 0.00000 4.12703 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 -402.70692 249.92870 -652.63562 302.69517 DYNA PROP> 21.81972 -400.21583 257.51395 2.49109 441.76953 DYNA INTERN> 84.24600 97.54293 0.00000 39.09182 33.22985 DYNA EXTERN> -149.83191 -485.03968 0.00000 -271.87463 0.00000 DYNA PRESS> 0.00000 -294.51302 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 -403.13881 248.02398 -651.16279 300.38832 DYNA PROP> 21.36585 -400.24518 255.00404 2.89363 355.36102 DYNA INTERN> 89.01110 103.51148 0.00000 32.48084 34.46110 DYNA EXTERN> -151.93302 -487.19708 0.00000 -271.49722 0.00000 DYNA PRESS> 0.00000 -236.90735 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> 83400 166.80000 -403.13881 248.02398 -651.16279 300.38832 DYNA PROP> 21.36585 -400.39948 255.00404 2.73933 355.36102 DYNA INTERN> 89.01110 103.51148 0.00000 32.48084 34.46110 DYNA EXTERN> -151.93302 -487.19708 0.00000 -271.49722 0.00000 DYNA PRESS> 0.00000 -236.90735 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 -402.60689 235.26646 -637.87336 284.93735 DYNA PROP> 21.92194 -400.41955 242.86613 2.18735 251.70937 DYNA INTERN> 91.29761 118.47687 0.00000 32.20282 35.28167 DYNA EXTERN> -162.42120 -475.89172 0.00000 -276.81940 0.00000 DYNA PRESS> 0.00000 -167.80624 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 -402.17716 235.11394 -637.29110 284.75263 DYNA PROP> 23.02148 -400.39953 243.26439 1.77763 -438.34396 DYNA INTERN> 86.39550 104.24863 0.00000 39.74968 34.09515 DYNA EXTERN> -155.22681 -471.16002 0.00000 -275.39322 0.00000 DYNA PRESS> 0.00000 292.22931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17716 235.11394 -637.29110 284.75263 DYNA PROP> 23.02148 -401.65986 243.26439 0.51730 -438.34396 DYNA INTERN> 86.39550 104.24863 0.00000 39.74968 34.09515 DYNA EXTERN> -155.22681 -471.16002 0.00000 -275.39322 0.00000 DYNA PRESS> 0.00000 292.22931 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 -402.79108 242.88839 -645.67947 294.16846 DYNA PROP> 22.14714 -400.26780 250.60318 2.52328 448.12827 DYNA INTERN> 93.44160 106.92608 0.00000 38.42912 26.89901 DYNA EXTERN> -168.10507 -466.77299 0.00000 -276.49723 0.00000 DYNA PRESS> 0.00000 -298.75218 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 -402.82804 253.52312 -656.35116 307.04846 DYNA PROP> 22.47991 -400.37186 261.19309 2.45618 798.73403 DYNA INTERN> 95.40614 92.12569 0.00000 31.95718 33.03405 DYNA EXTERN> -145.22917 -486.27021 0.00000 -277.37484 0.00000 DYNA PRESS> 0.00000 -532.48936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.82804 253.52312 -656.35116 307.04846 DYNA PROP> 22.47991 -400.99213 261.19309 1.83592 798.73403 DYNA INTERN> 95.40614 92.12569 0.00000 31.95718 33.03405 DYNA EXTERN> -145.22917 -486.27021 0.00000 -277.37484 0.00000 DYNA PRESS> 0.00000 -532.48936 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 -402.72168 236.31672 -639.03840 286.20935 DYNA PROP> 22.17320 -400.32206 244.02547 2.39962 335.77011 DYNA INTERN> 89.81646 111.79320 0.00000 29.95455 32.92153 DYNA EXTERN> -157.72137 -466.40348 0.00000 -279.39929 0.00000 DYNA PRESS> 0.00000 -223.84674 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 -402.98484 238.12375 -641.10859 288.39789 DYNA PROP> 21.60598 -400.41829 245.74095 2.56655 144.69107 DYNA INTERN> 75.99978 102.87404 0.00000 32.90260 32.73838 DYNA EXTERN> -145.43330 -458.26358 0.00000 -281.92649 0.00000 DYNA PRESS> 0.00000 -96.46071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.80099 244.78376 -647.58474 296.46400 AVER PROP> 21.77288 -400.30899 252.26468 2.49199 270.15995 AVER INTERN> 83.86518 105.69756 0.00000 35.85957 33.61030 AVER EXTERN> -153.72407 -477.96720 0.00000 -274.92608 0.00000 AVER PRESS> 0.00000 -180.10664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 168.00000 0.41399 8.96268 9.21912 10.85494 FLUC PROP> 0.66628 0.07178 8.69463 0.44788 265.90553 FLUC INTERN> 6.24568 6.20675 0.00000 4.66470 3.95598 FLUC EXTERN> 7.66412 8.48933 0.00000 2.88933 0.00000 FLUC PRESS> 0.00000 177.27035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.35909888E-05 -2.35909888E-05 E AT STEP 0 : -400.29719 -400.29719 CORR. COEFFICIENT : -9.48735470E-02 -9.48735470E-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> 84000 168.00000 -402.98484 238.12375 -641.10859 288.39789 DYNA PROP> 21.60598 -402.43779 245.74095 0.54705 144.69107 DYNA INTERN> 75.99978 102.87404 0.00000 32.90260 32.73838 DYNA EXTERN> -145.43330 -458.26358 0.00000 -281.92649 0.00000 DYNA PRESS> 0.00000 -96.46071 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 -403.05321 240.30076 -643.35397 291.03452 DYNA PROP> 21.53874 -400.39749 247.79863 2.65572 443.44084 DYNA INTERN> 81.83833 115.45860 0.00000 33.22241 30.87775 DYNA EXTERN> -157.92872 -464.75877 0.00000 -282.06358 0.00000 DYNA PRESS> 0.00000 -295.62722 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 -402.60865 242.40747 -645.01612 293.58601 DYNA PROP> 22.66973 -400.27128 250.47155 2.33737 359.55661 DYNA INTERN> 84.83224 106.47576 0.00000 32.08632 38.47349 DYNA EXTERN> -148.11634 -483.50312 0.00000 -275.26445 0.00000 DYNA PRESS> 0.00000 -239.70441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60865 242.40747 -645.01612 293.58601 DYNA PROP> 22.66973 -399.54773 250.47155 3.06092 359.55661 DYNA INTERN> 84.83224 106.47576 0.00000 32.08632 38.47349 DYNA EXTERN> -148.11634 -483.50312 0.00000 -275.26445 0.00000 DYNA PRESS> 0.00000 -239.70441 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 -401.97906 226.63858 -628.61764 274.48790 DYNA PROP> 23.47467 -400.49328 235.28460 1.48578 186.51513 DYNA INTERN> 91.32521 113.87294 0.00000 40.25008 44.62300 DYNA EXTERN> -158.54837 -483.88826 0.00000 -276.25224 0.00000 DYNA PRESS> 0.00000 -124.34342 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 -402.49733 253.31724 -655.81457 306.79912 DYNA PROP> 22.64124 -400.45540 261.45907 2.04193 -68.19231 DYNA INTERN> 82.27500 114.33156 0.00000 36.09323 34.66794 DYNA EXTERN> -158.07098 -487.87691 0.00000 -277.23442 0.00000 DYNA PRESS> 0.00000 45.46154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49733 253.31724 -655.81457 306.79912 DYNA PROP> 22.64124 -399.89583 261.45907 2.60150 -68.19231 DYNA INTERN> 82.27500 114.33156 0.00000 36.09323 34.66794 DYNA EXTERN> -158.07098 -487.87691 0.00000 -277.23442 0.00000 DYNA PRESS> 0.00000 45.46154 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 -402.75449 251.90270 -654.65719 305.08594 DYNA PROP> 21.81568 -400.35786 259.72760 2.39663 191.60784 DYNA INTERN> 83.14462 107.16318 0.00000 34.76963 35.90090 DYNA EXTERN> -146.51377 -498.93980 0.00000 -270.18196 0.00000 DYNA PRESS> 0.00000 -127.73856 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 -402.93361 246.53935 -649.47296 298.59024 DYNA PROP> 21.55388 -400.14233 254.14811 2.79128 290.72628 DYNA INTERN> 82.22580 107.52791 0.00000 36.19729 34.01286 DYNA EXTERN> -158.08581 -478.70250 0.00000 -272.64851 0.00000 DYNA PRESS> 0.00000 -193.81752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99269 OLD TEMPERATURE - 298.5902 NEW TEMPERATURE - 294.2385 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.9657045 VELOCITY : 4.73822910E-14 2.28186656E-14 1.77280533E-02 ANGULAR MOMENTUM : -148.62894 123.21530 3.96921032E-10 KINETIC ENERGY : 0.55269420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10797 242.36499 -649.47296 293.53456 DYNA PROP> 21.55388 -404.56709 249.97163 2.54088 290.06359 DYNA INTERN> 82.22580 107.52791 0.00000 36.19729 34.01286 DYNA EXTERN> -158.08581 -478.70250 0.00000 -272.64851 0.00000 DYNA PRESS> 0.00000 -193.37573 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 -407.86450 247.05316 -654.91766 299.21252 DYNA PROP> 20.51020 -404.40748 254.01943 3.45702 573.42692 DYNA INTERN> 76.38353 113.76424 0.00000 35.44117 31.85740 DYNA EXTERN> -151.64866 -486.59939 0.00000 -274.11596 0.00000 DYNA PRESS> 0.00000 -382.28461 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 -406.40139 225.35995 -631.76134 272.93931 DYNA PROP> 22.84277 -404.66889 233.67458 1.73251 -45.57397 DYNA INTERN> 97.27496 104.93104 0.00000 47.43009 26.54379 DYNA EXTERN> -144.20783 -487.53492 0.00000 -276.19847 0.00000 DYNA PRESS> 0.00000 30.38265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.40139 225.35995 -631.76134 272.93931 DYNA PROP> 22.84277 -403.47585 233.67458 2.92555 -45.57397 DYNA INTERN> 97.27496 104.93104 0.00000 47.43009 26.54379 DYNA EXTERN> -144.20783 -487.53492 0.00000 -276.19847 0.00000 DYNA PRESS> 0.00000 30.38265 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 -407.13966 258.87671 -666.01637 313.53233 DYNA PROP> 21.73199 -404.64997 266.53969 2.48969 -174.62603 DYNA INTERN> 77.25324 105.27344 0.00000 33.41509 29.01646 DYNA EXTERN> -149.57827 -486.69545 0.00000 -274.70088 0.00000 DYNA PRESS> 0.00000 116.41735 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 -406.29521 232.30288 -638.59809 281.34807 DYNA PROP> 22.71437 -404.50881 240.64427 1.78641 323.43156 DYNA INTERN> 91.29575 105.35554 0.00000 35.52106 40.18659 DYNA EXTERN> -158.29871 -483.31416 0.00000 -269.34417 0.00000 DYNA PRESS> 0.00000 -215.62104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.58976 244.88055 -649.47031 296.58122 AVER PROP> 22.09984 -402.01980 252.58982 2.56996 238.55329 AVER INTERN> 85.33307 105.72086 0.00000 36.75912 32.95468 AVER EXTERN> -151.38702 -483.53121 0.00000 -275.31981 0.00000 AVER PRESS> 0.00000 -159.03553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 170.00000 2.10274 9.19019 9.41762 11.13048 FLUC PROP> 0.71238 2.06932 8.94463 0.49216 255.10083 FLUC INTERN> 6.74168 7.32531 0.00000 4.91606 3.95686 FLUC EXTERN> 5.65166 9.33394 0.00000 3.36609 0.00000 FLUC PRESS> 0.00000 170.06722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.08495282E-03 -6.08495282E-03 E AT STEP 0 : -398.97428 -398.97428 CORR. COEFFICIENT : -0.84886422 -0.84886422 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29521 232.30288 -638.59809 281.34807 DYNA PROP> 22.71437 -403.31242 240.64427 2.98279 323.43156 DYNA INTERN> 91.29575 105.35554 0.00000 35.52106 40.18659 DYNA EXTERN> -158.29871 -483.31416 0.00000 -269.34417 0.00000 DYNA PRESS> 0.00000 -215.62104 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 -407.03624 250.50130 -657.53754 303.38866 DYNA PROP> 21.42387 -404.45286 257.98055 2.58338 159.97881 DYNA INTERN> 79.62203 100.63239 0.00000 37.89544 31.62867 DYNA EXTERN> -152.85458 -478.77900 0.00000 -275.68251 0.00000 DYNA PRESS> 0.00000 -106.65254 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 -406.88987 245.24667 -652.13654 297.02465 DYNA PROP> 22.10375 -404.58713 253.16133 2.30273 535.66415 DYNA INTERN> 83.76012 111.03754 0.00000 39.04836 29.85469 DYNA EXTERN> -161.15520 -477.68568 0.00000 -276.99637 0.00000 DYNA PRESS> 0.00000 -357.10943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.88987 245.24667 -652.13654 297.02465 DYNA PROP> 22.10375 -406.23049 253.16133 0.65937 535.66415 DYNA INTERN> 83.76012 111.03754 0.00000 39.04836 29.85469 DYNA EXTERN> -161.15520 -477.68568 0.00000 -276.99637 0.00000 DYNA PRESS> 0.00000 -357.10943 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 -407.55341 238.11810 -645.67151 288.39104 DYNA PROP> 20.96217 -404.63540 245.54627 2.91801 489.32133 DYNA INTERN> 79.29648 110.14404 0.00000 41.51085 34.75012 DYNA EXTERN> -148.95402 -480.91184 0.00000 -281.50714 0.00000 DYNA PRESS> 0.00000 -326.21422 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 -406.46222 243.77277 -650.23499 295.23956 DYNA PROP> 22.77890 -404.47935 251.96145 1.98286 649.52311 DYNA INTERN> 96.47224 110.34884 0.00000 31.53494 29.74660 DYNA EXTERN> -165.36476 -475.11583 0.00000 -277.85702 0.00000 DYNA PRESS> 0.00000 -433.01541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.46222 243.77277 -650.23499 295.23956 DYNA PROP> 22.77890 -401.29768 251.96145 5.16454 649.52311 DYNA INTERN> 96.47224 110.34884 0.00000 31.53494 29.74660 DYNA EXTERN> -165.36476 -475.11583 0.00000 -277.85702 0.00000 DYNA PRESS> 0.00000 -433.01541 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 -407.02914 250.98787 -658.01701 303.97796 DYNA PROP> 22.23235 -404.46175 258.55338 2.56738 141.79717 DYNA INTERN> 86.14796 108.03715 0.00000 29.02119 34.59231 DYNA EXTERN> -163.71922 -479.26430 0.00000 -272.83210 0.00000 DYNA PRESS> 0.00000 -94.53145 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 -406.37541 239.01826 -645.39367 289.48125 DYNA PROP> 22.71121 -404.43437 247.18473 1.94104 65.03185 DYNA INTERN> 87.07307 110.03032 0.00000 34.40556 42.60388 DYNA EXTERN> -166.96754 -480.23627 0.00000 -272.30268 0.00000 DYNA PRESS> 0.00000 -43.35457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.37541 239.01826 -645.39367 289.48125 DYNA PROP> 22.71121 -404.66039 247.18473 1.71502 65.03185 DYNA INTERN> 87.07307 110.03032 0.00000 34.40556 42.60388 DYNA EXTERN> -166.96754 -480.23627 0.00000 -272.30268 0.00000 DYNA PRESS> 0.00000 -43.35457 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 -406.64727 246.94783 -653.59510 299.08496 DYNA PROP> 22.11414 -404.48893 254.95493 2.15834 -172.18794 DYNA INTERN> 92.73143 107.38123 0.00000 37.19077 28.54092 DYNA EXTERN> -159.97190 -487.94933 0.00000 -271.51822 0.00000 DYNA PRESS> 0.00000 114.79196 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 -407.21705 251.82359 -659.04065 304.99012 DYNA PROP> 21.78462 -404.58627 259.45596 2.63078 596.06874 DYNA INTERN> 88.48555 100.60810 0.00000 35.47292 29.32339 DYNA EXTERN> -140.78867 -502.11504 0.00000 -270.02690 0.00000 DYNA PRESS> 0.00000 -397.37916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21705 251.82359 -659.04065 304.99012 DYNA PROP> 21.78462 -406.61439 259.45596 0.60266 596.06874 DYNA INTERN> 88.48555 100.60810 0.00000 35.47292 29.32339 DYNA EXTERN> -140.78867 -502.11504 0.00000 -270.02690 0.00000 DYNA PRESS> 0.00000 -397.37916 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 -407.00465 251.09602 -658.10067 304.10894 DYNA PROP> 21.67127 -404.53659 258.64267 2.46806 18.94914 DYNA INTERN> 83.49687 108.43827 0.00000 32.15036 29.76588 DYNA EXTERN> -149.13034 -493.98201 0.00000 -268.83970 0.00000 DYNA PRESS> 0.00000 -12.63276 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 -407.22571 245.30190 -652.52761 297.09153 DYNA PROP> 21.30876 -404.39825 252.42028 2.82746 -18.56878 DYNA INTERN> 80.85132 106.38628 0.00000 42.60701 30.33446 DYNA EXTERN> -150.84935 -488.64907 0.00000 -273.20826 0.00000 DYNA PRESS> 0.00000 12.37919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.01559 244.82437 -651.83996 296.51318 AVER PROP> 21.93659 -404.46761 252.46728 2.54798 258.26898 AVER INTERN> 84.90032 107.85212 0.00000 36.34715 33.63117 AVER EXTERN> -155.92821 -485.39679 0.00000 -273.24571 0.00000 AVER PRESS> 0.00000 -172.17932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 172.00000 0.45317 8.35613 8.62374 10.12033 FLUC PROP> 0.70240 0.10461 8.07644 0.48868 254.69531 FLUC INTERN> 6.24631 6.47635 0.00000 3.87540 4.07848 FLUC EXTERN> 6.74858 7.98124 0.00000 3.78281 0.00000 FLUC PRESS> 0.00000 169.79687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.50337149E-05 6.50337149E-05 E AT STEP 0 : -404.50016 -404.50016 CORR. COEFFICIENT : 0.17945631 0.17945631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.22571 245.30190 -652.52761 297.09153 DYNA PROP> 21.30876 -405.77756 252.42028 1.44815 -18.56878 DYNA INTERN> 80.85132 106.38628 0.00000 42.60701 30.33446 DYNA EXTERN> -150.84935 -488.64907 0.00000 -273.20826 0.00000 DYNA PRESS> 0.00000 12.37919 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 -406.52852 236.23191 -642.76044 286.10663 DYNA PROP> 22.13243 -404.40420 244.33977 2.12433 226.21645 DYNA INTERN> 87.01541 111.26389 0.00000 36.26549 44.50376 DYNA EXTERN> -158.77449 -493.86893 0.00000 -269.16556 0.00000 DYNA PRESS> 0.00000 -150.81096 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 -406.36936 243.49751 -649.86687 294.90618 DYNA PROP> 22.38739 -404.45639 251.63735 1.91298 387.19903 DYNA INTERN> 97.42874 102.30495 0.00000 37.08745 31.76132 DYNA EXTERN> -158.56557 -486.69759 0.00000 -273.18617 0.00000 DYNA PRESS> 0.00000 -258.13268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.36936 243.49751 -649.86687 294.90618 DYNA PROP> 22.38739 -404.29035 251.63735 2.07902 387.19903 DYNA INTERN> 97.42874 102.30495 0.00000 37.08745 31.76132 DYNA EXTERN> -158.56557 -486.69759 0.00000 -273.18617 0.00000 DYNA PRESS> 0.00000 -258.13268 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 -407.52013 252.21095 -659.73108 305.45926 DYNA PROP> 20.88629 -404.40803 258.97172 3.11210 -94.15966 DYNA INTERN> 78.17837 107.34325 0.00000 34.81188 31.07637 DYNA EXTERN> -143.14939 -496.63896 0.00000 -271.35260 0.00000 DYNA PRESS> 0.00000 62.77311 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 -407.00489 248.27800 -655.28289 300.69596 DYNA PROP> 21.45647 -404.46897 255.56723 2.53592 134.74397 DYNA INTERN> 83.12698 109.49193 0.00000 32.30688 35.10414 DYNA EXTERN> -158.60033 -483.16920 0.00000 -273.54328 0.00000 DYNA PRESS> 0.00000 -89.82931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.00489 248.27800 -655.28289 300.69596 DYNA PROP> 21.45647 -406.44980 255.56723 0.55509 134.74397 DYNA INTERN> 83.12698 109.49193 0.00000 32.30688 35.10414 DYNA EXTERN> -158.60033 -483.16920 0.00000 -273.54328 0.00000 DYNA PRESS> 0.00000 -89.82931 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 -406.25549 236.90294 -643.15842 286.91933 DYNA PROP> 22.53593 -404.56626 245.01198 1.68922 322.48975 DYNA INTERN> 93.76969 111.15994 0.00000 29.70522 41.95078 DYNA EXTERN> -161.68660 -485.78278 0.00000 -272.27467 0.00000 DYNA PRESS> 0.00000 -214.99317 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 -406.59259 241.15975 -647.75234 292.07486 DYNA PROP> 21.69282 -404.50306 248.62318 2.08953 258.80129 DYNA INTERN> 85.81837 114.09027 0.00000 28.51786 40.72410 DYNA EXTERN> -155.94055 -488.96264 0.00000 -271.99975 0.00000 DYNA PRESS> 0.00000 -172.53420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59259 241.15975 -647.75234 292.07486 DYNA PROP> 21.69282 -403.65419 248.62318 2.93840 258.80129 DYNA INTERN> 85.81837 114.09027 0.00000 28.51786 40.72410 DYNA EXTERN> -155.94055 -488.96264 0.00000 -271.99975 0.00000 DYNA PRESS> 0.00000 -172.53420 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 -405.94263 231.81795 -637.76057 280.76076 DYNA PROP> 22.49368 -404.45200 239.79075 1.49062 -106.53310 DYNA INTERN> 88.53455 122.13525 0.00000 34.77928 31.21980 DYNA EXTERN> -157.80788 -487.01631 0.00000 -269.60525 0.00000 DYNA PRESS> 0.00000 71.02207 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 -406.33815 237.22548 -643.56363 287.30997 DYNA PROP> 21.15778 -404.41857 244.78825 1.91957 61.55210 DYNA INTERN> 67.88743 133.54179 0.00000 36.26108 39.18552 DYNA EXTERN> -165.51349 -484.43065 0.00000 -270.49530 0.00000 DYNA PRESS> 0.00000 -41.03473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33815 237.22548 -643.56363 287.30997 DYNA PROP> 21.15778 -401.51047 244.78825 4.82768 61.55210 DYNA INTERN> 67.88743 133.54179 0.00000 36.26108 39.18552 DYNA EXTERN> -165.51349 -484.43065 0.00000 -270.49530 0.00000 DYNA PRESS> 0.00000 -41.03473 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 -406.47669 230.07750 -636.55419 278.65286 DYNA PROP> 21.85258 -404.65515 237.65145 1.82154 -152.49791 DYNA INTERN> 82.97827 116.70704 0.00000 34.97280 43.80877 DYNA EXTERN> -144.36271 -499.08912 0.00000 -271.56923 0.00000 DYNA PRESS> 0.00000 101.66528 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 -406.16759 245.27095 -651.43854 297.05405 DYNA PROP> 21.31555 -404.42421 252.94005 1.74337 642.52552 DYNA INTERN> 87.71485 98.76025 0.00000 36.74948 35.49256 DYNA EXTERN> -151.05579 -490.10145 0.00000 -268.99844 0.00000 DYNA PRESS> 0.00000 -428.35035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.87183 245.16258 -652.03442 296.92280 AVER PROP> 21.51172 -404.43234 252.48444 2.43949 259.54994 AVER INTERN> 84.76872 109.82143 0.00000 34.69719 34.95124 AVER EXTERN> -157.39341 -487.16844 0.00000 -271.71114 0.00000 AVER PRESS> 0.00000 -173.03329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 174.00000 0.39553 8.42821 8.69458 10.20762 FLUC PROP> 0.65438 0.08263 8.19297 0.42732 257.55471 FLUC INTERN> 6.40199 6.90965 0.00000 3.89117 4.27405 FLUC EXTERN> 7.10321 6.59386 0.00000 1.87739 0.00000 FLUC PRESS> 0.00000 171.70314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06957825E-04 -1.06957825E-04 E AT STEP 0 : -404.37881 -404.37881 CORR. COEFFICIENT : -0.37366610 -0.37366610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16759 245.27095 -651.43854 297.05405 DYNA PROP> 21.31555 -406.29473 252.94005 -0.12715 642.52552 DYNA INTERN> 87.71485 98.76025 0.00000 36.74948 35.49256 DYNA EXTERN> -151.05579 -490.10145 0.00000 -268.99844 0.00000 DYNA PRESS> 0.00000 -428.35035 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 -407.10121 253.44898 -660.55020 306.95868 DYNA PROP> 20.68173 -404.14352 260.32874 2.95769 275.73837 DYNA INTERN> 75.53159 99.16413 0.00000 45.44379 30.64770 DYNA EXTERN> -158.38494 -483.65500 0.00000 -269.29746 0.00000 DYNA PRESS> 0.00000 -183.82558 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 -407.43163 250.89068 -658.32231 303.86025 DYNA PROP> 20.14127 -404.13075 257.20408 3.30088 136.86585 DYNA INTERN> 75.07051 117.24926 0.00000 30.08795 34.03481 DYNA EXTERN> -155.31236 -488.14543 0.00000 -271.30706 0.00000 DYNA PRESS> 0.00000 -91.24390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.43163 250.89068 -658.32231 303.86025 DYNA PROP> 20.14127 -404.31434 257.20408 3.11729 136.86585 DYNA INTERN> 75.07051 117.24926 0.00000 30.08795 34.03481 DYNA EXTERN> -155.31236 -488.14543 0.00000 -271.30706 0.00000 DYNA PRESS> 0.00000 -91.24390 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 -407.21224 258.94544 -666.15768 313.61558 DYNA PROP> 20.09325 -404.31997 265.55712 2.89226 -192.81657 DYNA INTERN> 66.14903 107.40489 0.00000 33.20663 33.94388 DYNA EXTERN> -149.45904 -483.37751 0.00000 -274.02557 0.00000 DYNA PRESS> 0.00000 128.54438 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 -406.44335 239.03786 -645.48121 289.50499 DYNA PROP> 21.92385 -404.58717 246.68183 1.85618 518.32086 DYNA INTERN> 84.29857 122.06396 0.00000 33.53083 38.37451 DYNA EXTERN> -168.98193 -474.27518 0.00000 -280.49198 0.00000 DYNA PRESS> 0.00000 -345.54724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.44335 239.03786 -645.48121 289.50499 DYNA PROP> 21.92385 -405.27444 246.68183 1.16892 518.32086 DYNA INTERN> 84.29857 122.06396 0.00000 33.53083 38.37451 DYNA EXTERN> -168.98193 -474.27518 0.00000 -280.49198 0.00000 DYNA PRESS> 0.00000 -345.54724 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 -406.66347 249.67949 -656.34296 302.39334 DYNA PROP> 21.64648 -404.66580 257.15670 1.99767 254.09262 DYNA INTERN> 93.43663 103.97230 0.00000 31.04602 32.72818 DYNA EXTERN> -159.48211 -481.47836 0.00000 -276.56562 0.00000 DYNA PRESS> 0.00000 -169.39508 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 -406.24370 232.56471 -638.80841 281.66518 DYNA PROP> 22.52178 -404.46573 240.58410 1.77798 96.38157 DYNA INTERN> 89.78565 114.52262 0.00000 31.00805 33.35698 DYNA EXTERN> -148.84135 -486.58547 0.00000 -272.05488 0.00000 DYNA PRESS> 0.00000 -64.25438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24370 232.56471 -638.80841 281.66518 DYNA PROP> 22.52178 -404.61545 240.58410 1.62826 96.38157 DYNA INTERN> 89.78565 114.52262 0.00000 31.00805 33.35698 DYNA EXTERN> -148.84135 -486.58547 0.00000 -272.05488 0.00000 DYNA PRESS> 0.00000 -64.25438 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 -406.41346 246.58075 -652.99420 298.64037 DYNA PROP> 21.96190 -404.24563 254.26140 2.16783 370.13204 DYNA INTERN> 86.34666 109.89545 0.00000 28.68689 35.44158 DYNA EXTERN> -155.34868 -485.98306 0.00000 -272.03304 0.00000 DYNA PRESS> 0.00000 -246.75469 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 -407.05320 254.20938 -661.26258 307.87962 DYNA PROP> 20.91359 -404.33690 261.24755 2.71630 176.80194 DYNA INTERN> 78.41901 107.38065 0.00000 37.30484 31.65799 DYNA EXTERN> -160.10893 -481.49219 0.00000 -274.42396 0.00000 DYNA PRESS> 0.00000 -117.86796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05320 254.20938 -661.26258 307.87962 DYNA PROP> 20.91359 -407.42773 261.24755 -0.37453 176.80194 DYNA INTERN> 78.41901 107.38065 0.00000 37.30484 31.65799 DYNA EXTERN> -160.10893 -481.49219 0.00000 -274.42396 0.00000 DYNA PRESS> 0.00000 -117.86796 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 -406.84005 243.78438 -650.62443 295.25362 DYNA PROP> 21.53144 -404.28179 250.93288 2.55826 5.91293 DYNA INTERN> 78.63003 112.67011 0.00000 33.91230 33.18633 DYNA EXTERN> -156.86122 -481.10062 0.00000 -271.06136 0.00000 DYNA PRESS> 0.00000 -3.94195 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 -406.53998 242.22460 -648.76458 293.36453 DYNA PROP> 21.40045 -404.39714 249.72379 2.14283 280.25086 DYNA INTERN> 83.73220 114.99917 0.00000 33.53329 30.28698 DYNA EXTERN> -146.15271 -493.96283 0.00000 -271.20067 0.00000 DYNA PRESS> 0.00000 -186.83391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.73750 244.95721 -651.69472 296.67407 AVER PROP> 21.45687 -404.32092 252.20444 2.41658 259.89430 AVER INTERN> 82.80614 109.97839 0.00000 33.86597 36.11359 AVER EXTERN> -156.11790 -484.85838 0.00000 -273.48253 0.00000 AVER PRESS> 0.00000 -173.26286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 176.00000 0.41869 8.55377 8.82322 10.35969 FLUC PROP> 0.68201 0.13486 8.31762 0.43944 259.10210 FLUC INTERN> 6.43756 6.99692 0.00000 4.47809 4.08495 FLUC EXTERN> 7.06813 5.94190 0.00000 2.76912 0.00000 FLUC PRESS> 0.00000 172.73473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12440547E-04 -1.12440547E-04 E AT STEP 0 : -404.26464 -404.26464 CORR. COEFFICIENT : -0.24068647 -0.24068647 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53998 242.22460 -648.76458 293.36453 DYNA PROP> 21.40045 -404.74384 249.72379 1.79614 280.25086 DYNA INTERN> 83.73220 114.99917 0.00000 33.53329 30.28698 DYNA EXTERN> -146.15271 -493.96283 0.00000 -271.20067 0.00000 DYNA PRESS> 0.00000 -186.83391 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 -406.61627 244.34912 -650.96538 295.93759 DYNA PROP> 21.19487 -404.25823 251.82881 2.35803 -204.81099 DYNA INTERN> 78.29263 116.50998 0.00000 30.53558 39.35700 DYNA EXTERN> -161.15807 -486.00017 0.00000 -268.50234 0.00000 DYNA PRESS> 0.00000 136.54066 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 -406.45458 241.59695 -648.05154 292.60437 DYNA PROP> 21.58058 -404.24538 249.10718 2.20921 -90.72574 DYNA INTERN> 77.77936 123.12006 0.00000 33.76408 32.92176 DYNA EXTERN> -157.60025 -487.82917 0.00000 -270.20739 0.00000 DYNA PRESS> 0.00000 60.48383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.45458 241.59695 -648.05154 292.60437 DYNA PROP> 21.58058 -406.41714 249.10718 0.03745 -90.72574 DYNA INTERN> 77.77936 123.12006 0.00000 33.76408 32.92176 DYNA EXTERN> -157.60025 -487.82917 0.00000 -270.20739 0.00000 DYNA PRESS> 0.00000 60.48383 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 -406.54095 245.12375 -651.66470 296.87576 DYNA PROP> 21.98410 -404.32768 252.73347 2.21327 177.50385 DYNA INTERN> 87.31439 106.88671 0.00000 33.73415 37.44222 DYNA EXTERN> -154.82182 -491.45928 0.00000 -270.76108 0.00000 DYNA PRESS> 0.00000 -118.33590 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 -406.52094 229.86364 -636.38458 278.39385 DYNA PROP> 21.66925 -404.42598 237.43986 2.09496 663.42146 DYNA INTERN> 85.09780 113.59904 0.00000 41.51967 40.31519 DYNA EXTERN> -156.20734 -486.01356 0.00000 -274.69536 0.00000 DYNA PRESS> 0.00000 -442.28097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52094 229.86364 -636.38458 278.39385 DYNA PROP> 21.66925 -405.99344 237.43986 0.52750 663.42146 DYNA INTERN> 85.09780 113.59904 0.00000 41.51967 40.31519 DYNA EXTERN> -156.20734 -486.01356 0.00000 -274.69536 0.00000 DYNA PRESS> 0.00000 -442.28097 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 -406.82729 243.60911 -650.43640 295.04135 DYNA PROP> 20.64421 -404.26621 250.73436 2.56109 381.43118 DYNA INTERN> 79.07660 115.29944 0.00000 39.25020 30.09141 DYNA EXTERN> -160.69344 -480.58085 0.00000 -272.87976 0.00000 DYNA PRESS> 0.00000 -254.28745 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 -406.74402 245.11205 -651.85608 296.86160 DYNA PROP> 20.59799 -404.36444 252.04377 2.37958 197.03426 DYNA INTERN> 75.54934 109.35399 0.00000 37.28443 37.52879 DYNA EXTERN> -161.67712 -476.92063 0.00000 -272.97487 0.00000 DYNA PRESS> 0.00000 -131.35618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74402 245.11205 -651.85608 296.86160 DYNA PROP> 20.59799 -406.54301 252.04377 0.20101 197.03426 DYNA INTERN> 75.54934 109.35399 0.00000 37.28443 37.52879 DYNA EXTERN> -161.67712 -476.92063 0.00000 -272.97487 0.00000 DYNA PRESS> 0.00000 -131.35618 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 -406.39801 237.66928 -644.06728 287.84746 DYNA PROP> 21.47641 -404.27660 245.10334 2.12141 296.95753 DYNA INTERN> 85.04954 103.43770 0.00000 38.10363 38.50303 DYNA EXTERN> -154.25563 -480.85629 0.00000 -274.04925 0.00000 DYNA PRESS> 0.00000 -197.97169 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 -406.90346 258.39345 -665.29691 312.94705 DYNA PROP> 20.52489 -404.19029 265.19027 2.71318 260.37057 DYNA INTERN> 77.64600 111.90380 0.00000 39.51268 30.23899 DYNA EXTERN> -164.57310 -491.09398 0.00000 -268.93131 0.00000 DYNA PRESS> 0.00000 -173.58038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90346 258.39345 -665.29691 312.94705 DYNA PROP> 20.52489 -406.34671 265.19027 0.55675 260.37057 DYNA INTERN> 77.64600 111.90380 0.00000 39.51268 30.23899 DYNA EXTERN> -164.57310 -491.09398 0.00000 -268.93131 0.00000 DYNA PRESS> 0.00000 -173.58038 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 -406.77526 236.99459 -643.76984 287.03033 DYNA PROP> 21.59551 -404.28990 244.30356 2.48536 328.09107 DYNA INTERN> 84.34445 116.67700 0.00000 32.37790 34.49449 DYNA EXTERN> -159.93478 -481.27355 0.00000 -270.45536 0.00000 DYNA PRESS> 0.00000 -218.72738 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 -406.55568 238.26761 -644.82329 288.57212 DYNA PROP> 21.94428 -404.34113 245.90018 2.21454 27.85107 DYNA INTERN> 82.45334 121.03550 0.00000 41.11490 34.13082 DYNA EXTERN> -159.03426 -492.83304 0.00000 -271.69054 0.00000 DYNA PRESS> 0.00000 -18.56738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.70260 245.04789 -651.75049 296.78389 AVER PROP> 21.29116 -404.27698 252.32356 2.42562 242.60815 AVER INTERN> 80.83763 111.28762 0.00000 36.26337 35.62472 AVER EXTERN> -157.99685 -486.59312 0.00000 -271.17387 0.00000 AVER PRESS> 0.00000 -161.73876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 178.00000 0.35824 8.31408 8.53092 10.06940 FLUC PROP> 0.56352 0.06922 8.09863 0.38247 258.58072 FLUC INTERN> 5.95545 7.06614 0.00000 3.65473 4.06396 FLUC EXTERN> 6.39883 5.34837 0.00000 1.73369 0.00000 FLUC PRESS> 0.00000 172.38715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.73243533E-05 8.73243533E-05 E AT STEP 0 : -404.32069 -404.32069 CORR. COEFFICIENT : 0.36418173 0.36418173 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55568 238.26761 -644.82329 288.57212 DYNA PROP> 21.94428 -403.42696 245.90018 3.12872 27.85107 DYNA INTERN> 82.45334 121.03550 0.00000 41.11490 34.13082 DYNA EXTERN> -159.03426 -492.83304 0.00000 -271.69054 0.00000 DYNA PRESS> 0.00000 -18.56738 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 -406.60770 243.82542 -650.43312 295.30332 DYNA PROP> 21.25254 -404.28360 251.20649 2.32410 324.22813 DYNA INTERN> 69.64450 131.82507 0.00000 38.20068 37.73712 DYNA EXTERN> -168.87647 -482.17183 0.00000 -276.79220 0.00000 DYNA PRESS> 0.00000 -216.15208 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 -407.02350 247.20308 -654.22657 299.39410 DYNA PROP> 20.98227 -404.25979 254.27863 2.76371 362.78665 DYNA INTERN> 78.52765 109.04461 0.00000 45.19633 30.99337 DYNA EXTERN> -155.83099 -488.16053 0.00000 -273.99702 0.00000 DYNA PRESS> 0.00000 -241.85777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.02350 247.20308 -654.22657 299.39410 DYNA PROP> 20.98227 -407.01182 254.27863 0.01168 362.78665 DYNA INTERN> 78.52765 109.04461 0.00000 45.19633 30.99337 DYNA EXTERN> -155.83099 -488.16053 0.00000 -273.99702 0.00000 DYNA PRESS> 0.00000 -241.85777 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 -405.80278 235.14533 -640.94811 284.79064 DYNA PROP> 22.69235 -404.30207 243.44582 1.50071 336.91556 DYNA INTERN> 90.82289 113.56291 0.00000 39.07822 28.94914 DYNA EXTERN> -161.38900 -478.26291 0.00000 -273.70936 0.00000 DYNA PRESS> 0.00000 -224.61037 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 -407.03873 253.10387 -660.14260 306.54070 DYNA PROP> 20.90384 -404.24497 260.28550 2.79376 214.38422 DYNA INTERN> 71.54198 109.80893 0.00000 38.34096 28.16374 DYNA EXTERN> -145.17137 -492.33770 0.00000 -270.48913 0.00000 DYNA PRESS> 0.00000 -142.92281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.03873 253.10387 -660.14260 306.54070 DYNA PROP> 20.90384 -405.63545 260.28550 1.40329 214.38422 DYNA INTERN> 71.54198 109.80893 0.00000 38.34096 28.16374 DYNA EXTERN> -145.17137 -492.33770 0.00000 -270.48913 0.00000 DYNA PRESS> 0.00000 -142.92281 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 -406.90390 245.12396 -652.02786 296.87602 DYNA PROP> 20.98501 -404.27466 252.24900 2.62924 458.34361 DYNA INTERN> 74.99813 114.58750 0.00000 34.84847 40.30936 DYNA EXTERN> -163.29267 -480.77341 0.00000 -272.70524 0.00000 DYNA PRESS> 0.00000 -305.56241 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 -406.17783 232.50025 -638.67808 281.58712 DYNA PROP> 21.97940 -404.18201 240.28824 1.99582 -236.39111 DYNA INTERN> 76.95011 117.60280 0.00000 37.15386 35.86280 DYNA EXTERN> -153.23899 -487.45536 0.00000 -265.55329 0.00000 DYNA PRESS> 0.00000 157.59407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17783 232.50025 -638.67808 281.58712 DYNA PROP> 21.97940 -403.38853 240.28824 2.78929 -236.39111 DYNA INTERN> 76.95011 117.60280 0.00000 37.15386 35.86280 DYNA EXTERN> -153.23899 -487.45536 0.00000 -265.55329 0.00000 DYNA PRESS> 0.00000 157.59407 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 -406.31091 239.99717 -646.30809 290.66684 DYNA PROP> 21.76809 -404.23245 247.45269 2.07846 140.02561 DYNA INTERN> 78.63107 120.54564 0.00000 42.92221 27.57143 DYNA EXTERN> -156.30562 -490.69990 0.00000 -268.97292 0.00000 DYNA PRESS> 0.00000 -93.35041 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 -407.09832 242.55461 -649.65293 293.76422 DYNA PROP> 20.92973 -404.12592 249.30178 2.97240 128.14948 DYNA INTERN> 77.00933 108.06755 0.00000 40.32664 33.86206 DYNA EXTERN> -142.15067 -498.20156 0.00000 -268.56628 0.00000 DYNA PRESS> 0.00000 -85.43299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.09832 242.55461 -649.65293 293.76422 DYNA PROP> 20.92973 -404.58766 249.30178 2.51066 128.14948 DYNA INTERN> 77.00933 108.06755 0.00000 40.32664 33.86206 DYNA EXTERN> -142.15067 -498.20156 0.00000 -268.56628 0.00000 DYNA PRESS> 0.00000 -85.43299 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 -405.84788 232.26696 -638.11484 281.30457 DYNA PROP> 22.75048 -404.15068 240.04065 1.69720 -33.23194 DYNA INTERN> 88.55664 105.71259 0.00000 37.46448 39.90258 DYNA EXTERN> -154.16579 -487.33653 0.00000 -268.24881 0.00000 DYNA PRESS> 0.00000 22.15463 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 -406.18620 234.14520 -640.33140 283.57936 DYNA PROP> 22.45630 -404.20338 241.72591 1.98282 390.21774 DYNA INTERN> 89.38900 112.11048 0.00000 29.39616 39.69810 DYNA EXTERN> -167.44524 -473.61696 0.00000 -269.86294 0.00000 DYNA PRESS> 0.00000 -260.14516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.64920 241.74178 -648.39098 292.77978 AVER PROP> 21.52535 -404.22101 249.02600 2.42819 247.04460 AVER INTERN> 82.56140 110.53325 0.00000 38.40261 33.09841 AVER EXTERN> -158.78715 -482.81590 0.00000 -271.38360 0.00000 AVER PRESS> 0.00000 -164.69640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 180.00000 0.43244 8.26770 8.55637 10.01322 FLUC PROP> 0.70420 0.07991 8.01005 0.46704 250.20037 FLUC INTERN> 6.18899 6.41733 0.00000 4.12681 3.95935 FLUC EXTERN> 7.70588 7.73252 0.00000 2.71601 0.00000 FLUC PRESS> 0.00000 166.80025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62270133E-04 1.62270133E-04 E AT STEP 0 : -404.30222 -404.30222 CORR. COEFFICIENT : 0.58620267 0.58620267 VELOCITIES HAVE BEEN SCALED - 1.04080 OLD TEMPERATURE - 283.5794 NEW TEMPERATURE - 307.1912 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.7588115 VELOCITY : -1.11587473E-14 5.10124895E-14 -3.76946702E-03 ANGULAR MOMENTUM : -90.571112 15.398538 6.46926396E-10 KINETIC ENERGY : 2.49874941E-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> 90000 180.00000 -386.72279 253.60861 -640.33140 307.15200 DYNA PROP> 22.45630 -384.19340 261.19346 2.52939 392.49057 DYNA INTERN> 89.38900 112.11048 0.00000 29.39616 39.69810 DYNA EXTERN> -167.44524 -473.61696 0.00000 -269.86294 0.00000 DYNA PRESS> 0.00000 -261.66038 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 -387.02233 260.63219 -647.65452 315.65844 DYNA PROP> 22.36610 -384.54215 268.22468 2.48019 334.60103 DYNA INTERN> 88.30592 102.32141 0.00000 38.70343 45.01678 DYNA EXTERN> -167.55890 -482.18679 0.00000 -272.25638 0.00000 DYNA PRESS> 0.00000 -223.06736 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 -387.29604 255.76658 -643.06262 309.76558 DYNA PROP> 21.70694 -384.55750 263.10440 2.73854 282.94749 DYNA INTERN> 81.32702 107.44124 0.00000 44.10869 42.52136 DYNA EXTERN> -162.99717 -483.15722 0.00000 -272.30654 0.00000 DYNA PRESS> 0.00000 -188.63166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96796 OLD TEMPERATURE - 309.7656 NEW TEMPERATURE - 290.2363 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.7634148 VELOCITY : -6.94448599E-17 -6.62074668E-15 -1.19137402E-03 ANGULAR MOMENTUM : -24.790735 -11.905293 -8.10173078E-12 KINETIC ENERGY : 2.49608320E-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> 90200 180.40000 -403.42423 239.63840 -643.06262 290.23231 DYNA PROP> 21.70694 -400.98080 246.97131 2.44343 280.77032 DYNA INTERN> 81.32702 107.44124 0.00000 44.10869 42.52136 DYNA EXTERN> -162.99717 -483.15722 0.00000 -272.30654 0.00000 DYNA PRESS> 0.00000 -187.18021 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 -402.86549 242.57376 -645.43925 293.78741 DYNA PROP> 21.84857 -400.90125 250.13374 1.96424 172.69301 DYNA INTERN> 82.55070 104.30202 0.00000 43.19596 35.74308 DYNA EXTERN> -146.92031 -493.48564 0.00000 -270.82507 0.00000 DYNA PRESS> 0.00000 -115.12868 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 -403.81229 256.73806 -660.55035 310.94216 DYNA PROP> 20.68604 -400.80264 263.24903 3.00964 478.67112 DYNA INTERN> 81.95008 99.23810 0.00000 35.23838 37.22863 DYNA EXTERN> -154.66681 -488.36039 0.00000 -271.17835 0.00000 DYNA PRESS> 0.00000 -319.11408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.81229 256.73806 -660.55035 310.94216 DYNA PROP> 20.68604 -403.10486 263.24903 0.70742 478.67112 DYNA INTERN> 81.95008 99.23810 0.00000 35.23838 37.22863 DYNA EXTERN> -154.66681 -488.36039 0.00000 -271.17835 0.00000 DYNA PRESS> 0.00000 -319.11408 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 -403.46194 249.41827 -652.88021 302.07697 DYNA PROP> 20.77128 -400.59304 256.22773 2.86891 396.26669 DYNA INTERN> 89.20289 96.06568 0.00000 38.86251 34.29778 DYNA EXTERN> -162.43264 -480.04179 0.00000 -268.83464 0.00000 DYNA PRESS> 0.00000 -264.17779 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 -403.27974 249.81471 -653.09444 302.55711 DYNA PROP> 21.25764 -400.72712 256.91277 2.55262 467.44168 DYNA INTERN> 96.44054 100.97501 0.00000 31.17104 28.91422 DYNA EXTERN> -151.96720 -488.27196 0.00000 -270.35608 0.00000 DYNA PRESS> 0.00000 -311.62779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.27974 249.81471 -653.09444 302.55711 DYNA PROP> 21.25764 -400.49524 256.91277 2.78450 467.44168 DYNA INTERN> 96.44054 100.97501 0.00000 31.17104 28.91422 DYNA EXTERN> -151.96720 -488.27196 0.00000 -270.35608 0.00000 DYNA PRESS> 0.00000 -311.62779 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 -403.28117 239.63655 -642.91771 290.23007 DYNA PROP> 21.29509 -400.85734 246.95337 2.42383 814.60553 DYNA INTERN> 78.05228 108.72768 0.00000 38.54629 38.73563 DYNA EXTERN> -150.37053 -483.87885 0.00000 -272.73021 0.00000 DYNA PRESS> 0.00000 -543.07036 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 -403.19541 245.60350 -648.79892 297.45681 DYNA PROP> 22.10228 -401.02196 253.07942 2.17345 717.31367 DYNA INTERN> 88.07029 111.89047 0.00000 34.17893 41.52545 DYNA EXTERN> -170.73264 -477.34495 0.00000 -276.38646 0.00000 DYNA PRESS> 0.00000 -478.20911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19541 245.60350 -648.79892 297.45681 DYNA PROP> 22.10228 -400.28992 253.07942 2.90550 717.31367 DYNA INTERN> 88.07029 111.89047 0.00000 34.17893 41.52545 DYNA EXTERN> -170.73264 -477.34495 0.00000 -276.38646 0.00000 DYNA PRESS> 0.00000 -478.20911 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 -403.37209 269.01205 -672.38414 325.80751 DYNA PROP> 20.91472 -400.85657 276.09153 2.51552 -119.99741 DYNA INTERN> 74.76212 99.99440 0.00000 38.73260 30.11993 DYNA EXTERN> -146.15206 -500.90980 0.00000 -268.93133 0.00000 DYNA PRESS> 0.00000 79.99827 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 -403.54690 256.58586 -660.13276 310.75783 DYNA PROP> 21.53386 -400.77565 263.54191 2.77124 368.94949 DYNA INTERN> 84.24933 107.03148 0.00000 33.13572 25.23767 DYNA EXTERN> -159.34980 -477.69187 0.00000 -272.74529 0.00000 DYNA PRESS> 0.00000 -245.96633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.00165 247.38795 -647.38959 299.61800 AVER PROP> 21.47789 -397.57356 254.67427 2.42809 243.44436 AVER INTERN> 82.53003 109.69294 0.00000 37.82139 35.54505 AVER EXTERN> -155.88980 -486.31478 0.00000 -270.77443 0.00000 AVER PRESS> 0.00000 -162.29624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 182.00000 6.49842 9.97522 9.60940 12.08125 FLUC PROP> 0.75366 6.53063 9.81107 0.47108 275.19627 FLUC INTERN> 6.55902 7.00197 0.00000 4.28410 4.04675 FLUC EXTERN> 6.93902 7.51559 0.00000 2.23670 0.00000 FLUC PRESS> 0.00000 183.46418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.56642865E-02 -1.56642865E-02 E AT STEP 0 : -389.73359 -389.73359 CORR. COEFFICIENT : -0.69241239 -0.69241239 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54690 256.58586 -660.13276 310.75783 DYNA PROP> 21.53386 -403.22963 263.54191 0.31727 368.94949 DYNA INTERN> 84.24933 107.03148 0.00000 33.13572 25.23767 DYNA EXTERN> -159.34980 -477.69187 0.00000 -272.74529 0.00000 DYNA PRESS> 0.00000 -245.96633 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 -403.72594 251.32760 -655.05354 304.38941 DYNA PROP> 21.12236 -400.72922 258.14490 2.99672 -206.66513 DYNA INTERN> 80.01755 105.25798 0.00000 32.62750 31.38011 DYNA EXTERN> -158.20688 -476.50008 0.00000 -269.62972 0.00000 DYNA PRESS> 0.00000 137.77675 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 -402.80540 223.44013 -626.24552 270.61417 DYNA PROP> 22.21444 -400.79100 231.18663 2.01440 3.22656 DYNA INTERN> 85.56613 117.93222 0.00000 35.20413 33.06020 DYNA EXTERN> -153.61615 -471.07448 0.00000 -273.31756 0.00000 DYNA PRESS> 0.00000 -2.15104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.80540 223.44013 -626.24552 270.61417 DYNA PROP> 22.21444 -402.38432 231.18663 0.42107 3.22656 DYNA INTERN> 85.56613 117.93222 0.00000 35.20413 33.06020 DYNA EXTERN> -153.61615 -471.07448 0.00000 -273.31756 0.00000 DYNA PRESS> 0.00000 -2.15104 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 -403.10476 245.49810 -648.60286 297.32915 DYNA PROP> 21.55243 -400.72025 252.92664 2.38452 126.92372 DYNA INTERN> 79.73624 102.37770 0.00000 39.85032 31.85173 DYNA EXTERN> -157.59579 -470.93785 0.00000 -273.88522 0.00000 DYNA PRESS> 0.00000 -84.61581 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 -403.30289 253.66532 -656.96822 307.22069 DYNA PROP> 21.66609 -400.86522 261.02022 2.43767 235.66503 DYNA INTERN> 81.16519 103.81401 0.00000 33.47433 26.96612 DYNA EXTERN> -155.74794 -474.12323 0.00000 -272.51669 0.00000 DYNA PRESS> 0.00000 -157.11002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.30289 253.66532 -656.96822 307.22069 DYNA PROP> 21.66609 -399.28976 261.02022 4.01314 235.66503 DYNA INTERN> 81.16519 103.81401 0.00000 33.47433 26.96612 DYNA EXTERN> -155.74794 -474.12323 0.00000 -272.51669 0.00000 DYNA PRESS> 0.00000 -157.11002 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 -403.50250 250.70783 -654.21033 303.63879 DYNA PROP> 21.21320 -400.97592 257.90822 2.52659 800.95680 DYNA INTERN> 87.94320 112.35007 0.00000 33.99868 26.88089 DYNA EXTERN> -156.04326 -484.00246 0.00000 -275.33746 0.00000 DYNA PRESS> 0.00000 -533.97120 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 -403.30137 246.24312 -649.54449 298.23147 DYNA PROP> 21.80203 -400.91810 253.36748 2.38327 13.99319 DYNA INTERN> 80.69766 100.26703 0.00000 33.50282 35.78757 DYNA EXTERN> -148.37839 -477.25830 0.00000 -274.16289 0.00000 DYNA PRESS> 0.00000 -9.32879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.30137 246.24312 -649.54449 298.23147 DYNA PROP> 21.80203 -400.04665 253.36748 3.25472 13.99319 DYNA INTERN> 80.69766 100.26703 0.00000 33.50282 35.78757 DYNA EXTERN> -148.37839 -477.25830 0.00000 -274.16289 0.00000 DYNA PRESS> 0.00000 -9.32879 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 -403.66331 244.05375 -647.71706 295.57986 DYNA PROP> 21.08868 -400.93067 250.73779 2.73264 -54.48739 DYNA INTERN> 83.46716 106.29147 0.00000 43.06852 28.66367 DYNA EXTERN> -154.08741 -478.75943 0.00000 -276.36103 0.00000 DYNA PRESS> 0.00000 36.32493 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 -403.34460 252.29236 -655.63697 305.55787 DYNA PROP> 20.79249 -400.88111 259.34417 2.46349 379.65171 DYNA INTERN> 81.69297 99.94086 0.00000 29.87319 32.05612 DYNA EXTERN> -148.81274 -477.88180 0.00000 -272.50557 0.00000 DYNA PRESS> 0.00000 -253.10114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.34460 252.29236 -655.63697 305.55787 DYNA PROP> 20.79249 -401.46167 259.34417 1.88293 379.65171 DYNA INTERN> 81.69297 99.94086 0.00000 29.87319 32.05612 DYNA EXTERN> -148.81274 -477.88180 0.00000 -272.50557 0.00000 DYNA PRESS> 0.00000 -253.10114 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 -403.61104 232.30642 -635.91746 281.35237 DYNA PROP> 20.63304 -400.75092 238.98141 2.86012 -421.68988 DYNA INTERN> 77.17837 118.74978 0.00000 37.10188 31.20423 DYNA EXTERN> -149.56154 -477.84681 0.00000 -272.74338 0.00000 DYNA PRESS> 0.00000 281.12659 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 -403.69554 252.96902 -656.66456 306.37738 DYNA PROP> 21.22856 -400.91608 259.91876 2.77946 -184.40377 DYNA INTERN> 84.10193 102.10092 0.00000 38.26088 31.92653 DYNA EXTERN> -144.96364 -497.67742 0.00000 -270.41377 0.00000 DYNA PRESS> 0.00000 122.93585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.25679 242.03584 -645.29263 293.13593 AVER PROP> 21.48029 -400.84124 249.28173 2.41555 261.41173 AVER INTERN> 82.96289 108.98770 0.00000 35.94463 33.27763 AVER EXTERN> -154.74487 -478.11826 0.00000 -273.60235 0.00000 AVER PRESS> 0.00000 -174.27449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 184.00000 0.39914 8.66851 8.92984 10.49865 FLUC PROP> 0.65025 0.10795 8.44351 0.42865 268.13189 FLUC INTERN> 6.35341 7.32165 0.00000 4.87207 3.85817 FLUC EXTERN> 6.48268 7.66202 0.00000 1.78086 0.00000 FLUC PRESS> 0.00000 178.75459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.10028261E-04 -2.10028261E-04 E AT STEP 0 : -400.73612 -400.73612 CORR. COEFFICIENT : -0.56167355 -0.56167355 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.69554 252.96902 -656.66456 306.37738 DYNA PROP> 21.22856 -402.77392 259.91876 0.92162 -184.40377 DYNA INTERN> 84.10193 102.10092 0.00000 38.26088 31.92653 DYNA EXTERN> -144.96364 -497.67742 0.00000 -270.41377 0.00000 DYNA PRESS> 0.00000 122.93585 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 -403.65960 235.06059 -638.72018 284.68801 DYNA PROP> 20.80942 -400.81956 242.00366 2.84004 449.78744 DYNA INTERN> 80.44647 106.37532 0.00000 42.94077 36.55083 DYNA EXTERN> -158.65418 -474.08952 0.00000 -272.28988 0.00000 DYNA PRESS> 0.00000 -299.85829 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 -403.00235 245.14358 -648.14592 296.89978 DYNA PROP> 21.86166 -400.94547 252.47616 2.05688 663.09526 DYNA INTERN> 90.29145 111.04088 0.00000 36.66393 24.47430 DYNA EXTERN> -157.98532 -480.96575 0.00000 -271.66540 0.00000 DYNA PRESS> 0.00000 -442.06351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00235 245.14358 -648.14592 296.89978 DYNA PROP> 21.86166 -404.12381 252.47616 -1.12146 663.09526 DYNA INTERN> 90.29145 111.04088 0.00000 36.66393 24.47430 DYNA EXTERN> -157.98532 -480.96575 0.00000 -271.66540 0.00000 DYNA PRESS> 0.00000 -442.06351 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 -403.25464 251.06263 -654.31727 304.06850 DYNA PROP> 21.60566 -401.14051 258.29936 2.11412 306.01992 DYNA INTERN> 85.85258 102.88567 0.00000 33.64799 37.06654 DYNA EXTERN> -158.02460 -480.15187 0.00000 -275.59357 0.00000 DYNA PRESS> 0.00000 -204.01328 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 -402.57521 234.12723 -636.70244 283.55760 DYNA PROP> 21.92364 -400.84059 241.59687 1.73462 433.35082 DYNA INTERN> 88.43919 119.84786 0.00000 33.37466 32.65826 DYNA EXTERN> -155.63006 -482.84447 0.00000 -272.54788 0.00000 DYNA PRESS> 0.00000 -288.90054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.57521 234.12723 -636.70244 283.55760 DYNA PROP> 21.92364 -401.81354 241.59687 0.76167 433.35082 DYNA INTERN> 88.43919 119.84786 0.00000 33.37466 32.65826 DYNA EXTERN> -155.63006 -482.84447 0.00000 -272.54788 0.00000 DYNA PRESS> 0.00000 -288.90054 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 -403.47792 239.85767 -643.33559 290.49788 DYNA PROP> 20.42414 -400.91429 246.45462 2.56363 159.38832 DYNA INTERN> 77.95379 111.71139 0.00000 36.28096 34.77632 DYNA EXTERN> -157.02195 -472.52964 0.00000 -274.50646 0.00000 DYNA PRESS> 0.00000 -106.25888 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 -403.24375 243.43341 -646.67716 294.82856 DYNA PROP> 21.04537 -400.86048 250.48133 2.38327 240.70424 DYNA INTERN> 83.34095 119.96097 0.00000 25.10465 38.17929 DYNA EXTERN> -161.11272 -476.67285 0.00000 -275.47745 0.00000 DYNA PRESS> 0.00000 -160.46950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24375 243.43341 -646.67716 294.82856 DYNA PROP> 21.04537 -400.46753 250.48133 2.77622 240.70424 DYNA INTERN> 83.34095 119.96097 0.00000 25.10465 38.17929 DYNA EXTERN> -161.11272 -476.67285 0.00000 -275.47745 0.00000 DYNA PRESS> 0.00000 -160.46950 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 -403.30421 242.81289 -646.11710 294.07702 DYNA PROP> 21.12393 -400.76728 249.66176 2.53693 480.33949 DYNA INTERN> 89.88738 99.55541 0.00000 42.97833 35.97963 DYNA EXTERN> -154.72868 -491.87779 0.00000 -267.91138 0.00000 DYNA PRESS> 0.00000 -320.22632 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 -402.97117 245.30302 -648.27419 297.09289 DYNA PROP> 21.64265 -400.82737 252.43278 2.14379 224.92201 DYNA INTERN> 85.89208 105.32429 0.00000 35.04647 41.62496 DYNA EXTERN> -157.94708 -487.16227 0.00000 -271.05264 0.00000 DYNA PRESS> 0.00000 -149.94801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97117 245.30302 -648.27419 297.09289 DYNA PROP> 21.64265 -401.12635 252.43278 1.84482 224.92201 DYNA INTERN> 85.89208 105.32429 0.00000 35.04647 41.62496 DYNA EXTERN> -157.94708 -487.16227 0.00000 -271.05264 0.00000 DYNA PRESS> 0.00000 -149.94801 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 -402.33469 239.85330 -642.18799 290.49259 DYNA PROP> 21.89585 -400.73099 247.53050 1.60370 449.03860 DYNA INTERN> 86.12331 110.09643 0.00000 38.37010 36.77527 DYNA EXTERN> -163.42919 -482.64615 0.00000 -267.47777 0.00000 DYNA PRESS> 0.00000 -299.35906 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 -402.88547 247.75893 -650.64440 300.06730 DYNA PROP> 20.86768 -400.75654 255.07699 2.12894 6.82564 DYNA INTERN> 79.48509 120.98700 0.00000 39.60897 30.40491 DYNA EXTERN> -155.01414 -501.41708 0.00000 -264.69915 0.00000 DYNA PRESS> 0.00000 -4.55042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.20104 244.20990 -647.41094 295.76898 AVER PROP> 21.15695 -400.85375 251.25302 2.34729 265.11259 AVER INTERN> 82.36666 110.00134 0.00000 35.37295 34.76123 AVER EXTERN> -155.57708 -482.83959 0.00000 -271.49644 0.00000 AVER PRESS> 0.00000 -176.74172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 186.00000 0.41425 9.14121 9.38178 11.07116 FLUC PROP> 0.68126 0.10592 8.89903 0.43825 278.50335 FLUC INTERN> 6.53819 7.54381 0.00000 4.15649 4.11112 FLUC EXTERN> 6.89320 7.38608 0.00000 2.74930 0.00000 FLUC PRESS> 0.00000 185.66890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78711963E-04 1.78711963E-04 E AT STEP 0 : -400.94320 -400.94320 CORR. COEFFICIENT : 0.48704012 0.48704012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88547 247.75893 -650.64440 300.06730 DYNA PROP> 20.86768 -401.92191 255.07699 0.96357 6.82564 DYNA INTERN> 79.48509 120.98700 0.00000 39.60897 30.40491 DYNA EXTERN> -155.01414 -501.41708 0.00000 -264.69915 0.00000 DYNA PRESS> 0.00000 -4.55042 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 -402.90865 235.61234 -638.52099 285.35625 DYNA PROP> 21.47637 -400.80630 243.03699 2.10236 260.87660 DYNA INTERN> 87.26992 101.86488 0.00000 40.49331 38.16425 DYNA EXTERN> -164.48095 -476.02232 0.00000 -265.81008 0.00000 DYNA PRESS> 0.00000 -173.91774 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 -402.79361 235.22655 -638.02016 284.88901 DYNA PROP> 22.29739 -400.73852 242.82239 2.05509 559.69675 DYNA INTERN> 88.72718 106.00339 0.00000 43.57788 36.34381 DYNA EXTERN> -158.29822 -491.59719 0.00000 -262.77701 0.00000 DYNA PRESS> 0.00000 -373.13117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.79361 235.22655 -638.02016 284.88901 DYNA PROP> 22.29739 -402.66720 242.82239 0.12641 559.69675 DYNA INTERN> 88.72718 106.00339 0.00000 43.57788 36.34381 DYNA EXTERN> -158.29822 -491.59719 0.00000 -262.77701 0.00000 DYNA PRESS> 0.00000 -373.13117 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 -402.30239 225.19877 -627.50116 272.74411 DYNA PROP> 23.17265 -400.86580 233.30496 1.43659 476.13901 DYNA INTERN> 97.69560 111.22009 0.00000 37.60016 34.65128 DYNA EXTERN> -161.78073 -475.30079 0.00000 -271.58677 0.00000 DYNA PRESS> 0.00000 -317.42601 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 -402.68005 228.27230 -630.95235 276.46654 DYNA PROP> 22.09997 -400.78840 235.92232 1.89166 53.89979 DYNA INTERN> 89.80549 111.67855 0.00000 32.74296 34.65774 DYNA EXTERN> -144.73980 -487.10260 0.00000 -267.99468 0.00000 DYNA PRESS> 0.00000 -35.93319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.68005 228.27230 -630.95235 276.46654 DYNA PROP> 22.09997 -398.23426 235.92232 4.44579 53.89979 DYNA INTERN> 89.80549 111.67855 0.00000 32.74296 34.65774 DYNA EXTERN> -144.73980 -487.10260 0.00000 -267.99468 0.00000 DYNA PRESS> 0.00000 -35.93319 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 -402.37132 241.73563 -644.10694 292.77232 DYNA PROP> 22.44447 -400.76446 249.64930 1.60685 35.54969 DYNA INTERN> 87.19102 102.85336 0.00000 36.86557 31.79784 DYNA EXTERN> -152.63933 -479.13559 0.00000 -271.03981 0.00000 DYNA PRESS> 0.00000 -23.69980 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 -402.96779 248.84898 -651.81677 301.38749 DYNA PROP> 21.78733 -400.70141 256.45857 2.26638 -84.22446 DYNA INTERN> 75.10889 112.81978 0.00000 32.04434 32.65119 DYNA EXTERN> -145.77786 -488.96019 0.00000 -269.70291 0.00000 DYNA PRESS> 0.00000 56.14964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.96779 248.84898 -651.81677 301.38749 DYNA PROP> 21.78733 -400.02741 256.45857 2.94039 -84.22446 DYNA INTERN> 75.10889 112.81978 0.00000 32.04434 32.65119 DYNA EXTERN> -145.77786 -488.96019 0.00000 -269.70291 0.00000 DYNA PRESS> 0.00000 56.14964 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 -403.43831 251.75005 -655.18836 304.90105 DYNA PROP> 21.59889 -400.80019 258.96615 2.63812 416.16260 DYNA INTERN> 83.44026 118.10920 0.00000 30.83792 31.15837 DYNA EXTERN> -169.02023 -475.22226 0.00000 -274.49163 0.00000 DYNA PRESS> 0.00000 -277.44173 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 -403.62681 252.69299 -656.31980 306.04307 DYNA PROP> 20.08698 -400.62850 259.15408 2.99831 148.08484 DYNA INTERN> 64.24360 116.55684 0.00000 31.74669 43.26714 DYNA EXTERN> -164.68271 -476.12104 0.00000 -271.33031 0.00000 DYNA PRESS> 0.00000 -98.72322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.62681 252.69299 -656.31980 306.04307 DYNA PROP> 20.08698 -402.24656 259.15408 1.38025 148.08484 DYNA INTERN> 64.24360 116.55684 0.00000 31.74669 43.26714 DYNA EXTERN> -164.68271 -476.12104 0.00000 -271.33031 0.00000 DYNA PRESS> 0.00000 -98.72322 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 -402.86579 237.42553 -640.29132 287.55225 DYNA PROP> 20.97900 -400.56913 244.46994 2.29666 133.12369 DYNA INTERN> 78.36903 112.19440 0.00000 34.09252 35.95101 DYNA EXTERN> -151.26350 -481.85975 0.00000 -267.77502 0.00000 DYNA PRESS> 0.00000 -88.74912 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 -403.31043 260.88612 -664.19655 315.96599 DYNA PROP> 20.24916 -400.55336 267.47762 2.75707 345.49794 DYNA INTERN> 72.88144 102.81028 0.00000 37.12163 34.69770 DYNA EXTERN> -151.17350 -493.24114 0.00000 -267.29296 0.00000 DYNA PRESS> 0.00000 -230.33196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.11942 244.09944 -647.21885 295.63520 AVER PROP> 21.39657 -400.71936 251.29721 2.40005 248.68315 AVER INTERN> 82.30793 107.63110 0.00000 36.03897 35.50116 AVER EXTERN> -158.38593 -481.70691 0.00000 -268.60517 0.00000 AVER PRESS> 0.00000 -165.78877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 188.00000 0.40653 8.46516 8.73955 10.25238 FLUC PROP> 0.69347 0.09494 8.19931 0.42958 289.41941 FLUC INTERN> 6.58167 7.45755 0.00000 4.13475 4.41384 FLUC EXTERN> 7.51421 8.19644 0.00000 3.16792 0.00000 FLUC PRESS> 0.00000 192.94628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68765199E-04 1.68765199E-04 E AT STEP 0 : -400.80383 -400.80383 CORR. COEFFICIENT : 0.51313861 0.51313861 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.31043 260.88612 -664.19655 315.96599 DYNA PROP> 20.24916 -401.35187 267.47762 1.95856 345.49794 DYNA INTERN> 72.88144 102.81028 0.00000 37.12163 34.69770 DYNA EXTERN> -151.17350 -493.24114 0.00000 -267.29296 0.00000 DYNA PRESS> 0.00000 -230.33196 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 -402.52070 229.78000 -632.30070 278.29256 DYNA PROP> 22.50057 -400.95448 237.61731 1.56621 260.22959 DYNA INTERN> 91.57462 113.72913 0.00000 43.77405 31.20128 DYNA EXTERN> -161.34472 -476.91933 0.00000 -274.31573 0.00000 DYNA PRESS> 0.00000 -173.48639 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 -402.78307 233.38415 -636.16722 282.65763 DYNA PROP> 21.58961 -400.85831 240.79695 1.92477 590.50537 DYNA INTERN> 89.78099 106.52739 0.00000 40.03438 40.93225 DYNA EXTERN> -154.65370 -489.94403 0.00000 -268.84449 0.00000 DYNA PRESS> 0.00000 -393.67025 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> 94200 188.40000 -402.78307 233.38415 -636.16722 282.65763 DYNA PROP> 21.58961 -400.51637 240.79695 2.26670 590.50537 DYNA INTERN> 89.78099 106.52739 0.00000 40.03438 40.93225 DYNA EXTERN> -154.65370 -489.94403 0.00000 -268.84449 0.00000 DYNA PRESS> 0.00000 -393.67025 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 -403.06167 257.12867 -660.19033 311.41524 DYNA PROP> 21.21123 -400.76364 264.15918 2.29803 -224.26081 DYNA INTERN> 73.53672 105.37334 0.00000 40.35184 34.95836 DYNA EXTERN> -141.53515 -506.05398 0.00000 -266.82147 0.00000 DYNA PRESS> 0.00000 149.50721 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 -403.77242 246.78773 -650.56015 298.89106 DYNA PROP> 20.34000 -400.60059 253.17758 3.17183 503.68273 DYNA INTERN> 72.93836 110.56766 0.00000 43.36195 30.76146 DYNA EXTERN> -148.26636 -489.98363 0.00000 -269.93960 0.00000 DYNA PRESS> 0.00000 -335.78849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77242 246.78773 -650.56015 298.89106 DYNA PROP> 20.34000 -403.66408 253.17758 0.10834 503.68273 DYNA INTERN> 72.93836 110.56766 0.00000 43.36195 30.76146 DYNA EXTERN> -148.26636 -489.98363 0.00000 -269.93960 0.00000 DYNA PRESS> 0.00000 -335.78849 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 -403.73233 260.67624 -664.40857 315.71180 DYNA PROP> 20.18360 -400.57358 267.15032 3.15875 220.38958 DYNA INTERN> 78.35143 99.07115 0.00000 30.20275 35.69374 DYNA EXTERN> -167.38959 -472.65590 0.00000 -267.68214 0.00000 DYNA PRESS> 0.00000 -146.92639 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 -403.38057 233.20961 -636.59018 282.44625 DYNA PROP> 21.29563 -400.70056 240.06477 2.68001 99.35363 DYNA INTERN> 80.19312 114.69694 0.00000 36.67007 35.32297 DYNA EXTERN> -152.75682 -482.15764 0.00000 -268.55882 0.00000 DYNA PRESS> 0.00000 -66.23576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.38057 233.20961 -636.59018 282.44625 DYNA PROP> 21.29563 -404.38652 240.06477 -1.00595 99.35363 DYNA INTERN> 80.19312 114.69694 0.00000 36.67007 35.32297 DYNA EXTERN> -152.75682 -482.15764 0.00000 -268.55882 0.00000 DYNA PRESS> 0.00000 -66.23576 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 -403.26161 224.92520 -628.18681 272.41278 DYNA PROP> 20.95589 -400.73764 231.89763 2.52398 357.78668 DYNA INTERN> 88.02938 107.61934 0.00000 37.30792 33.30353 DYNA EXTERN> -145.14582 -480.39152 0.00000 -268.90964 0.00000 DYNA PRESS> 0.00000 -238.52446 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 -402.63778 228.31093 -630.94870 276.51332 DYNA PROP> 21.59181 -400.82106 235.86672 1.81672 272.87907 DYNA INTERN> 82.59273 127.67333 0.00000 33.18879 34.17507 DYNA EXTERN> -162.32497 -475.39235 0.00000 -270.86131 0.00000 DYNA PRESS> 0.00000 -181.91938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03607 OLD TEMPERATURE - 276.5133 NEW TEMPERATURE - 296.8205 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.9076633 VELOCITY : -5.04283320E-15 -4.63727522E-15 4.37667136E-03 ANGULAR MOMENTUM : 152.41426 154.66695 -4.06523860E-10 KINETIC ENERGY : 3.36860961E-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 -385.96035 244.98836 -630.94870 296.71179 DYNA PROP> 21.59181 -383.43793 252.54794 2.52241 274.79441 DYNA INTERN> 82.59273 127.67333 0.00000 33.18879 34.17507 DYNA EXTERN> -162.32497 -475.39235 0.00000 -270.86131 0.00000 DYNA PRESS> 0.00000 -183.19627 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 -385.23382 235.16613 -620.39996 284.81584 DYNA PROP> 23.01219 -383.84716 243.51394 1.38667 606.27415 DYNA INTERN> 94.09515 130.50694 0.00000 36.73278 29.96959 DYNA EXTERN> -155.93347 -487.24960 0.00000 -268.52136 0.00000 DYNA PRESS> 0.00000 -404.18276 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 -385.29191 233.15832 -618.45023 282.38413 DYNA PROP> 22.18261 -383.88122 241.34279 1.41069 290.75385 DYNA INTERN> 85.04767 128.33772 0.00000 33.01488 38.41628 DYNA EXTERN> -147.33662 -489.49365 0.00000 -266.43652 0.00000 DYNA PRESS> 0.00000 -193.83590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.72468 243.71614 -643.44082 295.17097 AVER PROP> 21.25020 -397.34714 250.85381 2.37755 247.00388 AVER INTERN> 81.44400 110.86726 0.00000 37.17630 34.70888 AVER EXTERN> -156.36757 -482.22552 0.00000 -269.04417 0.00000 AVER PRESS> 0.00000 -164.66925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 190.00000 6.76960 10.29213 10.24034 12.46507 FLUC PROP> 0.66438 6.78953 10.08822 0.44759 252.59393 FLUC INTERN> 6.51000 7.49577 0.00000 4.73352 3.99079 FLUC EXTERN> 7.00856 8.19171 0.00000 2.24614 0.00000 FLUC PRESS> 0.00000 168.39595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63466473E-02 1.63466473E-02 E AT STEP 0 : -405.52863 -405.52863 CORR. COEFFICIENT : 0.69502136 0.69502136 VELOCITIES HAVE BEEN SCALED - 0.98507 OLD TEMPERATURE - 282.3841 NEW TEMPERATURE - 274.0168 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.9052607 VELOCITY : -2.89269407E-15 7.58590397E-15 1.63693396E-03 ANGULAR MOMENTUM : -59.699551 -14.035059 -5.89623020E-11 KINETIC ENERGY : 4.71221534E-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> 95000 190.00000 -392.20911 226.24112 -618.45023 274.00652 DYNA PROP> 22.18261 -389.48078 234.42364 2.72834 289.90110 DYNA INTERN> 85.04767 128.33772 0.00000 33.01488 38.41628 DYNA EXTERN> -147.33662 -489.49365 0.00000 -266.43652 0.00000 DYNA PRESS> 0.00000 -193.26740 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 -392.77725 238.99422 -631.77146 289.45213 DYNA PROP> 21.84433 -390.86528 246.49754 1.91196 -147.37595 DYNA INTERN> 79.89968 123.70741 0.00000 32.97814 37.41953 DYNA EXTERN> -143.57521 -497.37930 0.00000 -264.82173 0.00000 DYNA PRESS> 0.00000 98.25063 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 -392.20287 240.96465 -633.16752 291.83858 DYNA PROP> 22.90426 -390.92021 249.00580 1.28265 139.34113 DYNA INTERN> 94.59956 107.53662 0.00000 38.21087 40.33955 DYNA EXTERN> -164.08021 -481.82369 0.00000 -267.95021 0.00000 DYNA PRESS> 0.00000 -92.89409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.20287 240.96465 -633.16752 291.83858 DYNA PROP> 22.90426 -390.14130 249.00580 2.06157 139.34113 DYNA INTERN> 94.59956 107.53662 0.00000 38.21087 40.33955 DYNA EXTERN> -164.08021 -481.82369 0.00000 -267.95021 0.00000 DYNA PRESS> 0.00000 -92.89409 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 -392.82147 239.54538 -632.36686 290.11967 DYNA PROP> 21.77818 -390.64139 246.90725 2.18008 126.44520 DYNA INTERN> 82.54893 121.99423 0.00000 43.03036 31.68961 DYNA EXTERN> -160.72919 -488.86335 0.00000 -262.03745 0.00000 DYNA PRESS> 0.00000 -84.29680 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 -393.08760 244.66603 -637.75363 296.32142 DYNA PROP> 21.20209 -390.62287 251.63556 2.46474 104.09811 DYNA INTERN> 74.31896 120.62650 0.00000 39.67709 40.95666 DYNA EXTERN> -168.08227 -480.99144 0.00000 -264.25914 0.00000 DYNA PRESS> 0.00000 -69.39874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.08760 244.66603 -637.75363 296.32142 DYNA PROP> 21.20209 -392.36210 251.63556 0.72550 104.09811 DYNA INTERN> 74.31896 120.62650 0.00000 39.67709 40.95666 DYNA EXTERN> -168.08227 -480.99144 0.00000 -264.25914 0.00000 DYNA PRESS> 0.00000 -69.39874 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 -392.65559 246.90457 -639.56017 299.03257 DYNA PROP> 21.52467 -390.61604 254.39179 2.03955 66.71443 DYNA INTERN> 79.27633 112.58446 0.00000 26.47830 37.84432 DYNA EXTERN> -150.91747 -480.99011 0.00000 -263.83601 0.00000 DYNA PRESS> 0.00000 -44.47629 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 -392.84939 237.21575 -630.06513 287.29818 DYNA PROP> 21.07256 -390.59273 244.47528 2.25666 710.56719 DYNA INTERN> 83.32717 111.51129 0.00000 31.92594 42.63851 DYNA EXTERN> -161.55896 -472.24220 0.00000 -265.66690 0.00000 DYNA PRESS> 0.00000 -473.71146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.84939 237.21575 -630.06513 287.29818 DYNA PROP> 21.07256 -390.27782 244.47528 2.57156 710.56719 DYNA INTERN> 83.32717 111.51129 0.00000 31.92594 42.63851 DYNA EXTERN> -161.55896 -472.24220 0.00000 -265.66690 0.00000 DYNA PRESS> 0.00000 -473.71146 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 -393.07309 246.93859 -640.01167 299.07376 DYNA PROP> 21.34672 -390.71320 254.06782 2.35989 407.87403 DYNA INTERN> 81.73550 110.43382 0.00000 38.04199 30.23056 DYNA EXTERN> -153.60119 -478.76671 0.00000 -268.08564 0.00000 DYNA PRESS> 0.00000 -271.91602 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 -393.30623 257.45667 -650.76290 311.81249 DYNA PROP> 20.57383 -390.77286 264.23959 2.53338 396.96568 DYNA INTERN> 79.43892 107.20458 0.00000 38.73222 36.36743 DYNA EXTERN> -159.72130 -480.40782 0.00000 -272.37694 0.00000 DYNA PRESS> 0.00000 -264.64379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.30623 257.45667 -650.76290 311.81249 DYNA PROP> 20.57383 -390.76446 264.23959 2.54177 396.96568 DYNA INTERN> 79.43892 107.20458 0.00000 38.73222 36.36743 DYNA EXTERN> -159.72130 -480.40782 0.00000 -272.37694 0.00000 DYNA PRESS> 0.00000 -264.64379 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 -392.96744 250.07125 -643.03869 302.86782 DYNA PROP> 21.59156 -390.77954 257.16069 2.18790 975.33982 DYNA INTERN> 98.02350 96.58276 0.00000 40.75539 38.51032 DYNA EXTERN> -168.39384 -476.52556 0.00000 -271.99126 0.00000 DYNA PRESS> 0.00000 -650.22655 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 -393.43930 257.91359 -651.35289 312.36588 DYNA PROP> 20.44582 -390.64760 264.43441 2.79170 -188.23281 DYNA INTERN> 75.25411 109.85531 0.00000 45.56288 30.94434 DYNA EXTERN> -157.28394 -488.53857 0.00000 -267.14702 0.00000 DYNA PRESS> 0.00000 125.48854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -393.06986 248.98841 -642.05827 301.55636 AVER PROP> 21.04624 -390.71476 256.04822 2.35511 264.73882 AVER INTERN> 80.86815 113.47931 0.00000 35.72155 34.98589 AVER EXTERN> -157.32646 -482.89208 0.00000 -266.89463 0.00000 AVER PRESS> 0.00000 -176.49255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 192.00000 0.36291 7.90992 8.15815 9.57991 FLUC PROP> 0.58159 0.11594 7.66046 0.37581 260.87748 FLUC INTERN> 6.25391 6.94176 0.00000 4.63095 4.02115 FLUC EXTERN> 7.09358 6.27468 0.00000 3.36360 0.00000 FLUC PRESS> 0.00000 173.91832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.11878078E-05 5.11878078E-05 E AT STEP 0 : -390.74038 -390.74038 CORR. COEFFICIENT : 0.12744966 0.12744966 VELOCITIES HAVE BEEN SCALED - 0.98862 OLD TEMPERATURE - 312.3659 NEW TEMPERATURE - 305.2943 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.9003864 VELOCITY : 1.85705025E-14 3.12691265E-15 -4.67169568E-04 ANGULAR MOMENTUM : -238.51259 -56.439384 3.29977427E-10 KINETIC ENERGY : 3.83806122E-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> 96000 192.00000 -399.33843 252.01445 -651.35289 305.22128 DYNA PROP> 20.44582 -397.16817 258.53298 2.17026 -189.12866 DYNA INTERN> 75.25411 109.85531 0.00000 45.56288 30.94434 DYNA EXTERN> -157.28394 -488.53857 0.00000 -267.14702 0.00000 DYNA PRESS> 0.00000 126.08577 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 -398.54448 253.83640 -652.38088 307.42789 DYNA PROP> 21.68644 -396.75127 261.33291 1.79320 3.50764 DYNA INTERN> 87.25422 109.34182 0.00000 33.87210 25.78446 DYNA EXTERN> -145.06393 -496.85102 0.00000 -266.71852 0.00000 DYNA PRESS> 0.00000 -2.33843 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 -399.23851 235.57552 -634.81403 285.31165 DYNA PROP> 20.91822 -396.64707 242.58663 2.59144 977.81197 DYNA INTERN> 88.50189 110.02836 0.00000 36.49259 34.10107 DYNA EXTERN> -152.98815 -476.84606 0.00000 -274.10374 0.00000 DYNA PRESS> 0.00000 -651.87465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.23851 235.57552 -634.81403 285.31165 DYNA PROP> 20.91822 -394.63940 242.58663 4.59911 977.81197 DYNA INTERN> 88.50189 110.02836 0.00000 36.49259 34.10107 DYNA EXTERN> -152.98815 -476.84606 0.00000 -274.10374 0.00000 DYNA PRESS> 0.00000 -651.87465 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 -399.65649 267.05419 -666.71068 323.43630 DYNA PROP> 20.66671 -396.82766 273.74468 2.82883 293.00057 DYNA INTERN> 83.30050 97.33317 0.00000 36.84156 33.40171 DYNA EXTERN> -161.72462 -484.65798 0.00000 -271.20502 0.00000 DYNA PRESS> 0.00000 -195.33371 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 -399.32581 236.47068 -635.79649 286.39581 DYNA PROP> 20.94667 -396.88879 243.44670 2.43702 -148.59711 DYNA INTERN> 80.04856 109.25547 0.00000 39.69753 41.26754 DYNA EXTERN> -153.34927 -481.32034 0.00000 -271.39598 0.00000 DYNA PRESS> 0.00000 99.06474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.32581 236.47068 -635.79649 286.39581 DYNA PROP> 20.94667 -398.43078 243.44670 0.89503 -148.59711 DYNA INTERN> 80.04856 109.25547 0.00000 39.69753 41.26754 DYNA EXTERN> -153.34927 -481.32034 0.00000 -271.39598 0.00000 DYNA PRESS> 0.00000 99.06474 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 -399.45973 247.35482 -646.81455 299.57787 DYNA PROP> 20.82497 -396.95766 254.14923 2.50207 728.46485 DYNA INTERN> 79.75150 109.69458 0.00000 42.76310 42.26898 DYNA EXTERN> -167.57821 -479.71868 0.00000 -273.99582 0.00000 DYNA PRESS> 0.00000 -485.64323 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 -399.37713 247.14850 -646.52564 299.32800 DYNA PROP> 21.01640 -396.93401 253.94467 2.44312 534.09204 DYNA INTERN> 75.30712 110.33120 0.00000 40.60790 38.50371 DYNA EXTERN> -149.04967 -488.20868 0.00000 -274.01722 0.00000 DYNA PRESS> 0.00000 -356.06136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.37713 247.14850 -646.52564 299.32800 DYNA PROP> 21.01640 -396.15678 253.94467 3.22036 534.09204 DYNA INTERN> 75.30712 110.33120 0.00000 40.60790 38.50371 DYNA EXTERN> -149.04967 -488.20868 0.00000 -274.01722 0.00000 DYNA PRESS> 0.00000 -356.06136 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 -400.07071 256.43235 -656.50306 310.57191 DYNA PROP> 19.87157 -396.96442 262.66119 3.10630 64.74712 DYNA INTERN> 75.18581 114.33435 0.00000 35.76285 30.70273 DYNA EXTERN> -144.90304 -496.22786 0.00000 -271.35791 0.00000 DYNA PRESS> 0.00000 -43.16474 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 -399.37118 242.26762 -641.63879 293.41663 DYNA PROP> 20.73554 -397.13176 249.08377 2.23942 370.81461 DYNA INTERN> 82.57838 104.92913 0.00000 36.89667 43.07295 DYNA EXTERN> -149.80784 -485.90897 0.00000 -273.39912 0.00000 DYNA PRESS> 0.00000 -247.20974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.37118 242.26762 -641.63879 293.41663 DYNA PROP> 20.73554 -398.23939 249.08377 1.13179 370.81461 DYNA INTERN> 82.57838 104.92913 0.00000 36.89667 43.07295 DYNA EXTERN> -149.80784 -485.90897 0.00000 -273.39912 0.00000 DYNA PRESS> 0.00000 -247.20974 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 -399.13596 237.57314 -636.70910 287.73103 DYNA PROP> 20.40359 -397.03327 244.55082 2.10269 4.69619 DYNA INTERN> 73.81973 112.68120 0.00000 40.69569 37.10089 DYNA EXTERN> -151.82193 -481.32772 0.00000 -267.85697 0.00000 DYNA PRESS> 0.00000 -3.13079 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 -399.37628 238.78819 -638.16447 289.20261 DYNA PROP> 20.51756 -396.92046 245.52813 2.45582 504.18181 DYNA INTERN> 76.83882 119.36850 0.00000 40.95965 35.97576 DYNA EXTERN> -156.29528 -484.79941 0.00000 -270.21252 0.00000 DYNA PRESS> 0.00000 -336.12121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.19482 245.85595 -645.05077 297.76255 AVER PROP> 20.97424 -396.87655 252.81022 2.31827 239.17857 AVER INTERN> 81.14595 109.19314 0.00000 37.96259 35.50079 AVER EXTERN> -151.40434 -486.53844 0.00000 -270.91046 0.00000 AVER PRESS> 0.00000 -159.45238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 194.00000 0.36679 8.63574 8.83445 10.45897 FLUC PROP> 0.57237 0.15239 8.45246 0.37222 279.09721 FLUC INTERN> 6.08128 6.82685 0.00000 3.86380 4.21231 FLUC EXTERN> 8.02818 7.93540 0.00000 2.69189 0.00000 FLUC PRESS> 0.00000 186.06481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.63278692E-04 -4.63278692E-04 E AT STEP 0 : -396.64468 -396.64468 CORR. COEFFICIENT : -0.87760790 -0.87760790 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.37628 238.78819 -638.16447 289.20261 DYNA PROP> 20.51756 -396.15765 245.52813 3.21863 504.18181 DYNA INTERN> 76.83882 119.36850 0.00000 40.95965 35.97576 DYNA EXTERN> -156.29528 -484.79941 0.00000 -270.21252 0.00000 DYNA PRESS> 0.00000 -336.12121 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 -400.00647 256.17390 -656.18037 310.25889 DYNA PROP> 20.16327 -397.04074 262.45887 2.96574 249.56681 DYNA INTERN> 82.11853 98.72377 0.00000 36.77676 35.71035 DYNA EXTERN> -157.20048 -479.83589 0.00000 -272.47342 0.00000 DYNA PRESS> 0.00000 -166.37787 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 -399.64701 246.57458 -646.22159 298.63291 DYNA PROP> 21.01309 -397.10306 253.30664 2.54395 421.85113 DYNA INTERN> 80.14336 104.95498 0.00000 40.98106 42.25110 DYNA EXTERN> -163.26471 -477.94694 0.00000 -273.34044 0.00000 DYNA PRESS> 0.00000 -281.23408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.64701 246.57458 -646.22159 298.63291 DYNA PROP> 21.01309 -396.67154 253.30664 2.97547 421.85113 DYNA INTERN> 80.14336 104.95498 0.00000 40.98106 42.25110 DYNA EXTERN> -163.26471 -477.94694 0.00000 -273.34044 0.00000 DYNA PRESS> 0.00000 -281.23408 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 -399.01478 247.45239 -646.46717 299.69605 DYNA PROP> 21.15291 -396.91207 254.58811 2.10271 -259.27966 DYNA INTERN> 85.70427 111.97195 0.00000 37.47608 27.90645 DYNA EXTERN> -151.99333 -490.11777 0.00000 -267.41483 0.00000 DYNA PRESS> 0.00000 172.85311 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 -399.52965 266.70732 -666.23697 323.01620 DYNA PROP> 19.84356 -396.87442 273.15959 2.65523 -78.64682 DYNA INTERN> 78.84895 99.17896 0.00000 32.32586 33.17416 DYNA EXTERN> -152.50837 -486.74502 0.00000 -270.51153 0.00000 DYNA PRESS> 0.00000 52.43122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.52965 266.70732 -666.23697 323.01620 DYNA PROP> 19.84356 -398.30348 273.15959 1.22616 -78.64682 DYNA INTERN> 78.84895 99.17896 0.00000 32.32586 33.17416 DYNA EXTERN> -152.50837 -486.74502 0.00000 -270.51153 0.00000 DYNA PRESS> 0.00000 52.43122 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 -398.97455 245.48464 -644.45919 297.31285 DYNA PROP> 20.66945 -396.82993 252.43673 2.14462 384.81389 DYNA INTERN> 74.32466 111.92488 0.00000 30.58602 44.12471 DYNA EXTERN> -152.98328 -485.09976 0.00000 -267.33641 0.00000 DYNA PRESS> 0.00000 -256.54259 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 -399.91442 262.00087 -661.91529 317.31609 DYNA PROP> 18.93852 -396.68853 267.90775 3.22589 441.20456 DYNA INTERN> 68.05500 110.79450 0.00000 37.50469 33.83175 DYNA EXTERN> -157.63744 -488.35394 0.00000 -266.10985 0.00000 DYNA PRESS> 0.00000 -294.13637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.91442 262.00087 -661.91529 317.31609 DYNA PROP> 18.93852 -396.49663 267.90775 3.41779 441.20456 DYNA INTERN> 68.05500 110.79450 0.00000 37.50469 33.83175 DYNA EXTERN> -157.63744 -488.35394 0.00000 -266.10985 0.00000 DYNA PRESS> 0.00000 -294.13637 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 -398.88516 241.08960 -639.97476 291.98991 DYNA PROP> 20.84524 -396.70121 248.09292 2.18394 -365.43713 DYNA INTERN> 75.90356 122.57371 0.00000 39.63300 31.05707 DYNA EXTERN> -148.17755 -497.74811 0.00000 -263.21646 0.00000 DYNA PRESS> 0.00000 243.62475 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 -399.63855 264.21087 -663.84942 319.99267 DYNA PROP> 19.71516 -396.64853 270.29869 2.99002 -94.19976 DYNA INTERN> 75.47527 97.64621 0.00000 45.68492 35.74979 DYNA EXTERN> -160.07698 -491.72473 0.00000 -266.60390 0.00000 DYNA PRESS> 0.00000 62.79984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.63855 264.21087 -663.84942 319.99267 DYNA PROP> 19.71516 -398.87083 270.29869 0.76772 -94.19976 DYNA INTERN> 75.47527 97.64621 0.00000 45.68492 35.74979 DYNA EXTERN> -160.07698 -491.72473 0.00000 -266.60390 0.00000 DYNA PRESS> 0.00000 62.79984 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 -398.83686 253.06578 -651.90264 306.49457 DYNA PROP> 21.16470 -396.78676 260.12298 2.05010 251.40173 DYNA INTERN> 81.11606 100.77295 0.00000 38.04787 39.41363 DYNA EXTERN> -148.43452 -492.84708 0.00000 -269.97156 0.00000 DYNA PRESS> 0.00000 -167.60115 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 -398.98197 248.65101 -647.63299 301.14773 DYNA PROP> 21.30745 -396.90948 255.88570 2.07249 492.36664 DYNA INTERN> 87.58006 107.19733 0.00000 42.10809 32.57976 DYNA EXTERN> -163.45536 -481.39719 0.00000 -272.24567 0.00000 DYNA PRESS> 0.00000 -328.24443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.16433 245.65257 -644.81690 297.51624 AVER PROP> 20.83751 -396.86493 252.55065 2.29941 253.32772 AVER INTERN> 81.53362 111.36277 0.00000 38.88784 33.84615 AVER EXTERN> -154.56995 -486.70468 0.00000 -269.17264 0.00000 AVER PRESS> 0.00000 -168.88514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 196.00000 0.40697 8.61376 8.85001 10.43235 FLUC PROP> 0.62964 0.15784 8.37516 0.40449 232.41418 FLUC INTERN> 5.87908 6.70220 0.00000 4.95120 3.75425 FLUC EXTERN> 5.89386 7.23578 0.00000 2.97242 0.00000 FLUC PRESS> 0.00000 154.94278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.01287114E-04 4.01287114E-04 E AT STEP 0 : -397.06577 -397.06577 CORR. COEFFICIENT : 0.73392462 0.73392462 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.98197 248.65101 -647.63299 301.14773 DYNA PROP> 21.30745 -394.57098 255.88570 4.41099 492.36664 DYNA INTERN> 87.58006 107.19733 0.00000 42.10809 32.57976 DYNA EXTERN> -163.45536 -481.39719 0.00000 -272.24567 0.00000 DYNA PRESS> 0.00000 -328.24443 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 -399.76611 256.88362 -656.64973 311.11845 DYNA PROP> 20.09003 -396.70135 263.31528 3.06477 468.89822 DYNA INTERN> 75.77083 114.67509 0.00000 44.61339 26.67073 DYNA EXTERN> -162.70388 -486.55418 0.00000 -269.12172 0.00000 DYNA PRESS> 0.00000 -312.59881 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 -399.42495 248.40833 -647.83328 300.85381 DYNA PROP> 20.44752 -396.62842 254.90066 2.79654 200.17842 DYNA INTERN> 78.36977 107.09906 0.00000 40.95241 35.27243 DYNA EXTERN> -160.21075 -480.18681 0.00000 -269.12939 0.00000 DYNA PRESS> 0.00000 -133.45228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.42495 248.40833 -647.83328 300.85381 DYNA PROP> 20.44752 -395.78633 254.90066 3.63862 200.17842 DYNA INTERN> 78.36977 107.09906 0.00000 40.95241 35.27243 DYNA EXTERN> -160.21075 -480.18681 0.00000 -269.12939 0.00000 DYNA PRESS> 0.00000 -133.45228 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 -399.11568 263.97923 -663.09491 319.71214 DYNA PROP> 20.43498 -396.49892 270.63805 2.61676 -105.16707 DYNA INTERN> 85.98969 100.22047 0.00000 30.16659 28.07675 DYNA EXTERN> -157.34713 -481.82948 0.00000 -268.37181 0.00000 DYNA PRESS> 0.00000 70.11138 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 -399.51418 237.44424 -636.95842 287.57491 DYNA PROP> 20.39892 -396.61828 243.91768 2.89590 205.12353 DYNA INTERN> 81.34487 113.91547 0.00000 50.80842 29.72122 DYNA EXTERN> -151.68557 -492.85748 0.00000 -268.20535 0.00000 DYNA PRESS> 0.00000 -136.74902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.51418 237.44424 -636.95842 287.57491 DYNA PROP> 20.39892 -397.19393 243.91768 2.32025 205.12353 DYNA INTERN> 81.34487 113.91547 0.00000 50.80842 29.72122 DYNA EXTERN> -151.68557 -492.85748 0.00000 -268.20535 0.00000 DYNA PRESS> 0.00000 -136.74902 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 -399.49179 251.58036 -651.07215 304.69553 DYNA PROP> 20.42387 -396.53329 258.20116 2.95850 263.67750 DYNA INTERN> 64.59284 116.93827 0.00000 43.06252 31.23745 DYNA EXTERN> -161.39530 -475.87586 0.00000 -269.63207 0.00000 DYNA PRESS> 0.00000 -175.78500 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 -399.07580 249.71317 -648.78898 302.43414 DYNA PROP> 20.88128 -396.67261 256.74859 2.40320 285.19066 DYNA INTERN> 84.60842 111.77470 0.00000 37.76141 34.44272 DYNA EXTERN> -169.37759 -476.22123 0.00000 -271.77741 0.00000 DYNA PRESS> 0.00000 -190.12711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.07580 249.71317 -648.78898 302.43414 DYNA PROP> 20.88128 -398.45361 256.74859 0.62220 285.19066 DYNA INTERN> 84.60842 111.77470 0.00000 37.76141 34.44272 DYNA EXTERN> -169.37759 -476.22123 0.00000 -271.77741 0.00000 DYNA PRESS> 0.00000 -190.12711 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 -398.48961 258.46926 -656.95886 313.03886 DYNA PROP> 21.60045 -396.65488 265.96896 1.83472 -286.64571 DYNA INTERN> 72.11760 115.30819 0.00000 30.41747 31.00988 DYNA EXTERN> -145.15178 -493.50825 0.00000 -267.15198 0.00000 DYNA PRESS> 0.00000 191.09714 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 -398.76845 242.69064 -641.45909 293.92897 DYNA PROP> 21.16857 -396.58551 249.60023 2.18294 3.46945 DYNA INTERN> 77.41818 116.08654 0.00000 43.43999 30.17842 DYNA EXTERN> -153.32391 -488.60251 0.00000 -266.65581 0.00000 DYNA PRESS> 0.00000 -2.31296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.76845 242.69064 -641.45909 293.92897 DYNA PROP> 21.16857 -396.30043 249.60023 2.46802 3.46945 DYNA INTERN> 77.41818 116.08654 0.00000 43.43999 30.17842 DYNA EXTERN> -153.32391 -488.60251 0.00000 -266.65581 0.00000 DYNA PRESS> 0.00000 -2.31296 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 -399.34212 258.73592 -658.07804 313.36183 DYNA PROP> 19.60348 -396.52918 264.99213 2.81294 813.54380 DYNA INTERN> 80.97071 101.62990 0.00000 41.58410 31.77180 DYNA EXTERN> -156.08144 -489.20796 0.00000 -268.74514 0.00000 DYNA PRESS> 0.00000 -542.36253 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 -399.44425 253.58503 -653.02927 307.12344 DYNA PROP> 20.03361 -396.43638 259.70159 3.00787 239.61584 DYNA INTERN> 79.66723 115.82567 0.00000 37.49611 32.51404 DYNA EXTERN> -158.83283 -491.12060 0.00000 -268.57889 0.00000 DYNA PRESS> 0.00000 -159.74389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.95395 246.49008 -645.44403 298.53057 AVER PROP> 20.97252 -396.62971 253.46689 2.32424 250.55372 AVER INTERN> 80.52188 111.73216 0.00000 38.60935 34.01332 AVER EXTERN> -155.56090 -486.09578 0.00000 -268.66406 0.00000 AVER PRESS> 0.00000 -167.03582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 198.00000 0.38669 9.24112 9.47073 11.19216 FLUC PROP> 0.63039 0.11523 9.02745 0.39556 235.02661 FLUC INTERN> 6.33701 6.97564 0.00000 4.96599 3.81714 FLUC EXTERN> 6.88570 5.49197 0.00000 1.84993 0.00000 FLUC PRESS> 0.00000 156.68440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50757277E-04 2.50757277E-04 E AT STEP 0 : -396.75521 -396.75521 CORR. COEFFICIENT : 0.62820757 0.62820757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.44425 253.58503 -653.02927 307.12344 DYNA PROP> 20.03361 -401.07742 259.70159 -1.63317 239.61584 DYNA INTERN> 79.66723 115.82567 0.00000 37.49611 32.51404 DYNA EXTERN> -158.83283 -491.12060 0.00000 -268.57889 0.00000 DYNA PRESS> 0.00000 -159.74389 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 -398.37261 247.60933 -645.98194 299.88612 DYNA PROP> 21.43679 -396.43804 254.66034 1.93457 200.77313 DYNA INTERN> 79.20855 109.53193 0.00000 34.88844 33.70356 DYNA EXTERN> -147.74227 -488.87670 0.00000 -266.69545 0.00000 DYNA PRESS> 0.00000 -133.84875 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 -398.82411 248.69497 -647.51908 301.20096 DYNA PROP> 20.83101 -396.55069 255.32074 2.27342 472.62422 DYNA INTERN> 81.40206 126.67859 0.00000 28.09270 30.53044 DYNA EXTERN> -152.20363 -490.23528 0.00000 -271.78396 0.00000 DYNA PRESS> 0.00000 -315.08281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99319 OLD TEMPERATURE - 301.2010 NEW TEMPERATURE - 297.1154 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.9971567 VELOCITY : 1.98763815E-14 2.08624985E-14 2.43761198E-03 ANGULAR MOMENTUM : 35.710764 119.22784 -7.33075454E-11 KINETIC ENERGY : 1.04494146E-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> 99200 198.40000 -402.22579 245.29329 -647.51908 297.08110 DYNA PROP> 20.83101 -400.01682 251.91815 2.20896 472.18928 DYNA INTERN> 81.40206 126.67859 0.00000 28.09270 30.53044 DYNA EXTERN> -152.20363 -490.23528 0.00000 -271.78396 0.00000 DYNA PRESS> 0.00000 -314.79285 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 -402.81017 249.91064 -652.72081 302.67329 DYNA PROP> 19.86692 -400.01608 256.07374 2.79409 385.77990 DYNA INTERN> 71.67760 103.74602 0.00000 39.47157 37.56740 DYNA EXTERN> -152.99667 -479.70829 0.00000 -272.47843 0.00000 DYNA PRESS> 0.00000 -257.18660 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 -401.31609 227.95747 -629.27356 276.08525 DYNA PROP> 22.83361 -400.02882 235.57335 1.28727 694.05571 DYNA INTERN> 103.62816 100.74339 0.00000 30.62876 35.90482 DYNA EXTERN> -159.61465 -468.46924 0.00000 -272.09480 0.00000 DYNA PRESS> 0.00000 -462.70380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.31609 227.95747 -629.27356 276.08525 DYNA PROP> 22.83361 -399.60572 235.57335 1.71037 694.05571 DYNA INTERN> 103.62816 100.74339 0.00000 30.62876 35.90482 DYNA EXTERN> -159.61465 -468.46924 0.00000 -272.09480 0.00000 DYNA PRESS> 0.00000 -462.70380 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 -401.95954 246.83537 -648.79491 298.94876 DYNA PROP> 21.59643 -399.92224 253.80980 2.03730 39.76247 DYNA INTERN> 84.18344 110.80500 0.00000 33.22337 35.94352 DYNA EXTERN> -159.54273 -480.27880 0.00000 -273.12870 0.00000 DYNA PRESS> 0.00000 -26.50831 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 -402.07297 234.76712 -636.84009 284.33258 DYNA PROP> 20.87955 -399.99503 241.51443 2.07794 580.76794 DYNA INTERN> 89.23357 106.99639 0.00000 46.30296 33.04943 DYNA EXTERN> -151.48555 -486.85281 0.00000 -274.08407 0.00000 DYNA PRESS> 0.00000 -387.17862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07297 234.76712 -636.84009 284.33258 DYNA PROP> 20.87955 -399.93900 241.51443 2.13397 580.76794 DYNA INTERN> 89.23357 106.99639 0.00000 46.30296 33.04943 DYNA EXTERN> -151.48555 -486.85281 0.00000 -274.08407 0.00000 DYNA PRESS> 0.00000 -387.17862 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 -402.39635 248.95718 -651.35353 301.51853 DYNA PROP> 20.64151 -399.87493 255.34775 2.52142 164.20047 DYNA INTERN> 84.67802 106.58421 0.00000 35.30347 36.03014 DYNA EXTERN> -144.42870 -500.23907 0.00000 -269.28159 0.00000 DYNA PRESS> 0.00000 -109.46698 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 -402.14338 238.93746 -641.08084 289.38339 DYNA PROP> 20.96768 -399.74556 245.67548 2.39782 94.04974 DYNA INTERN> 87.50001 104.33005 0.00000 32.33670 40.00164 DYNA EXTERN> -156.58853 -480.32557 0.00000 -268.33513 0.00000 DYNA PRESS> 0.00000 -62.69982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.14338 238.93746 -641.08084 289.38339 DYNA PROP> 20.96768 -398.65490 245.67548 3.48848 94.04974 DYNA INTERN> 87.50001 104.33005 0.00000 32.33670 40.00164 DYNA EXTERN> -156.58853 -480.32557 0.00000 -268.33513 0.00000 DYNA PRESS> 0.00000 -62.69982 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 -402.82076 255.64691 -658.46767 309.62065 DYNA PROP> 20.66549 -399.87342 262.08023 2.94734 318.91976 DYNA INTERN> 83.41616 97.22505 0.00000 31.91668 35.55498 DYNA EXTERN> -148.37512 -492.10559 0.00000 -266.09983 0.00000 DYNA PRESS> 0.00000 -212.61317 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 -402.32846 247.57924 -649.90769 299.84967 DYNA PROP> 21.43875 -400.02178 254.56613 2.30668 627.18218 DYNA INTERN> 86.69640 100.84708 0.00000 40.45970 30.33022 DYNA EXTERN> -148.18752 -490.84522 0.00000 -269.20835 0.00000 DYNA PRESS> 0.00000 -418.12145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.49917 243.81894 -645.31812 295.29549 AVER PROP> 20.89389 -399.24634 250.57374 2.25284 260.45080 AVER INTERN> 82.38075 109.12395 0.00000 35.38039 35.06122 AVER EXTERN> -152.77840 -484.05056 0.00000 -270.43547 0.00000 AVER PRESS> 0.00000 -173.63387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 200.00000 1.44483 9.67046 9.62860 11.71215 FLUC PROP> 0.72143 1.38966 9.45781 0.44660 291.93145 FLUC INTERN> 6.94393 8.14714 0.00000 3.95062 4.24032 FLUC EXTERN> 7.66316 8.26394 0.00000 2.72060 0.00000 FLUC PRESS> 0.00000 194.62097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.26224405E-03 -3.26224405E-03 E AT STEP 0 : -397.61358 -397.61358 CORR. COEFFICIENT : -0.67766722 -0.67766722 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.32846 247.57924 -649.90769 299.84967 DYNA PROP> 21.43875 -398.56628 254.56613 3.76218 627.18218 DYNA INTERN> 86.69640 100.84708 0.00000 40.45970 30.33022 DYNA EXTERN> -148.18752 -490.84522 0.00000 -269.20835 0.00000 DYNA PRESS> 0.00000 -418.12145 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 -402.89626 252.64151 -655.53777 305.98072 DYNA PROP> 19.81557 -400.06695 259.23388 2.82931 -30.27598 DYNA INTERN> 79.99112 99.08094 0.00000 42.78956 32.53369 DYNA EXTERN> -151.81412 -486.63280 0.00000 -271.48616 0.00000 DYNA PRESS> 0.00000 20.18399 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 -403.18642 238.68324 -641.86966 289.07549 DYNA PROP> 20.18689 -400.23171 245.20347 2.95472 -66.34254 DYNA INTERN> 74.66249 115.29153 0.00000 45.16835 34.47166 DYNA EXTERN> -145.45051 -491.10901 0.00000 -274.90416 0.00000 DYNA PRESS> 0.00000 44.22836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18642 238.68324 -641.86966 289.07549 DYNA PROP> 20.18689 -401.65479 245.20347 1.53163 -66.34254 DYNA INTERN> 74.66249 115.29153 0.00000 45.16835 34.47166 DYNA EXTERN> -145.45051 -491.10901 0.00000 -274.90416 0.00000 DYNA PRESS> 0.00000 44.22836 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 -402.30699 229.79856 -632.10555 278.31503 DYNA PROP> 21.73347 -400.22095 237.21232 2.08604 163.33453 DYNA INTERN> 92.66931 108.22220 0.00000 42.00044 33.62493 DYNA EXTERN> -147.50086 -485.23135 0.00000 -275.89022 0.00000 DYNA PRESS> 0.00000 -108.88969 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 -402.45465 236.32862 -638.78326 286.22375 DYNA PROP> 21.38831 -400.01118 243.62752 2.44347 76.34997 DYNA INTERN> 82.07983 104.72982 0.00000 46.23459 30.14051 DYNA EXTERN> -153.78213 -479.22531 0.00000 -268.96058 0.00000 DYNA PRESS> 0.00000 -50.89998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.45465 236.32862 -638.78326 286.22375 DYNA PROP> 21.38831 -401.80671 243.62752 0.64794 76.34997 DYNA INTERN> 82.07983 104.72982 0.00000 46.23459 30.14051 DYNA EXTERN> -153.78213 -479.22531 0.00000 -268.96058 0.00000 DYNA PRESS> 0.00000 -50.89998 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 -402.67928 254.76942 -657.44870 308.55789 DYNA PROP> 21.35380 -400.01186 262.04412 2.66742 773.37893 DYNA INTERN> 84.16549 107.78449 0.00000 29.17580 28.13904 DYNA EXTERN> -158.13720 -477.78608 0.00000 -270.79024 0.00000 DYNA PRESS> 0.00000 -515.58596 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 -402.48750 239.37862 -641.86612 289.91770 DYNA PROP> 22.06510 -400.03244 246.70323 2.45506 618.36033 DYNA INTERN> 86.77509 101.53136 0.00000 32.03006 38.33327 DYNA EXTERN> -152.92082 -473.51234 0.00000 -274.10275 0.00000 DYNA PRESS> 0.00000 -412.24022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48750 239.37862 -641.86612 289.91770 DYNA PROP> 22.06510 -399.71661 246.70323 2.77089 618.36033 DYNA INTERN> 86.77509 101.53136 0.00000 32.03006 38.33327 DYNA EXTERN> -152.92082 -473.51234 0.00000 -274.10275 0.00000 DYNA PRESS> 0.00000 -412.24022 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 -402.68145 237.47282 -640.15427 287.60953 DYNA PROP> 21.55647 -400.11997 244.61422 2.56148 154.01800 DYNA INTERN> 85.84789 113.67441 0.00000 40.27518 33.73067 DYNA EXTERN> -165.57412 -472.88966 0.00000 -275.21864 0.00000 DYNA PRESS> 0.00000 -102.67867 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 -402.13789 255.25200 -657.38989 309.14236 DYNA PROP> 21.97753 -399.96665 262.60821 2.17124 470.27320 DYNA INTERN> 81.91037 90.95302 0.00000 39.20045 33.47903 DYNA EXTERN> -148.42451 -484.10562 0.00000 -270.40263 0.00000 DYNA PRESS> 0.00000 -313.51547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.13789 255.25200 -657.38989 309.14236 DYNA PROP> 21.97753 -398.58465 262.60821 3.55324 470.27320 DYNA INTERN> 81.91037 90.95302 0.00000 39.20045 33.47903 DYNA EXTERN> -148.42451 -484.10562 0.00000 -270.40263 0.00000 DYNA PRESS> 0.00000 -313.51547 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 -402.96439 247.64427 -650.60866 299.92844 DYNA PROP> 20.45389 -399.86947 254.15694 3.09492 215.95432 DYNA INTERN> 74.25305 112.27972 0.00000 41.03743 27.01247 DYNA EXTERN> -146.35753 -487.15013 0.00000 -271.68367 0.00000 DYNA PRESS> 0.00000 -143.96955 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 -401.80153 233.31304 -635.11457 282.57151 DYNA PROP> 22.57530 -399.99761 241.13957 1.80392 27.22239 DYNA INTERN> 96.07644 115.35355 0.00000 34.58707 32.27219 DYNA EXTERN> -166.49135 -476.93784 0.00000 -269.97464 0.00000 DYNA PRESS> 0.00000 -18.14826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.46390 243.47639 -645.94029 294.88061 AVER PROP> 21.39674 -400.06633 250.67317 2.39757 248.40884 AVER INTERN> 84.16343 106.90567 0.00000 38.26134 33.25720 AVER EXTERN> -153.34362 -483.23697 0.00000 -271.94735 0.00000 AVER PRESS> 0.00000 -165.60589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 202.00000 0.44038 8.67626 8.96449 10.50804 FLUC PROP> 0.75129 0.12890 8.40641 0.46651 249.97038 FLUC INTERN> 6.39271 6.79428 0.00000 5.18983 4.10430 FLUC EXTERN> 6.63258 5.82003 0.00000 2.18848 0.00000 FLUC PRESS> 0.00000 166.64692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.14930166E-04 3.14930166E-04 E AT STEP 0 : -400.22395 -400.22395 CORR. COEFFICIENT : 0.70530718 0.70530718 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80153 233.31304 -635.11457 282.57151 DYNA PROP> 22.57530 -400.47198 241.13957 1.32955 27.22239 DYNA INTERN> 96.07644 115.35355 0.00000 34.58707 32.27219 DYNA EXTERN> -166.49135 -476.93784 0.00000 -269.97464 0.00000 DYNA PRESS> 0.00000 -18.14826 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 -402.30018 253.73211 -656.03229 307.30158 DYNA PROP> 21.25917 -399.97008 260.87539 2.33010 217.49797 DYNA INTERN> 89.85528 105.96587 0.00000 36.08575 25.79563 DYNA EXTERN> -163.73371 -479.34306 0.00000 -270.65807 0.00000 DYNA PRESS> 0.00000 -144.99865 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 -401.75638 237.59289 -639.34927 287.75495 DYNA PROP> 22.27390 -399.86167 245.25806 1.89471 211.95236 DYNA INTERN> 91.67251 111.55844 0.00000 31.38493 27.01600 DYNA EXTERN> -143.82135 -486.72640 0.00000 -270.43340 0.00000 DYNA PRESS> 0.00000 -141.30157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75638 237.59289 -639.34927 287.75495 DYNA PROP> 22.27390 -399.57875 245.25806 2.17764 211.95236 DYNA INTERN> 91.67251 111.55844 0.00000 31.38493 27.01600 DYNA EXTERN> -143.82135 -486.72640 0.00000 -270.43340 0.00000 DYNA PRESS> 0.00000 -141.30157 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 -402.12079 235.81439 -637.93519 285.60096 DYNA PROP> 21.09850 -399.68316 242.88456 2.43763 114.62036 DYNA INTERN> 80.66340 106.12069 0.00000 33.19673 41.38386 DYNA EXTERN> -153.32112 -478.60805 0.00000 -267.37070 0.00000 DYNA PRESS> 0.00000 -76.41357 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 -401.83082 243.19481 -645.02562 294.53957 DYNA PROP> 21.54505 -399.73530 250.62549 2.09552 155.54256 DYNA INTERN> 80.83426 114.13391 0.00000 36.08710 33.41412 DYNA EXTERN> -156.50364 -484.07981 0.00000 -268.91157 0.00000 DYNA PRESS> 0.00000 -103.69504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.83082 243.19481 -645.02562 294.53957 DYNA PROP> 21.54505 -400.16067 250.62549 1.67015 155.54256 DYNA INTERN> 80.83426 114.13391 0.00000 36.08710 33.41412 DYNA EXTERN> -156.50364 -484.07981 0.00000 -268.91157 0.00000 DYNA PRESS> 0.00000 -103.69504 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 -402.14846 251.43132 -653.57978 304.51503 DYNA PROP> 21.04253 -399.71590 258.33469 2.43256 31.37160 DYNA INTERN> 83.79377 101.93589 0.00000 30.23299 26.76184 DYNA EXTERN> -146.91606 -482.54137 0.00000 -266.84685 0.00000 DYNA PRESS> 0.00000 -20.91440 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 -401.76177 248.86813 -650.62990 301.41069 DYNA PROP> 21.72052 -399.90472 256.31500 1.85704 692.41457 DYNA INTERN> 82.47669 120.54221 0.00000 33.26165 31.44028 DYNA EXTERN> -164.47447 -485.10924 0.00000 -268.76704 0.00000 DYNA PRESS> 0.00000 -461.60971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.76177 248.86813 -650.62990 301.41069 DYNA PROP> 21.72052 -400.25767 256.31500 1.50409 692.41457 DYNA INTERN> 82.47669 120.54221 0.00000 33.26165 31.44028 DYNA EXTERN> -164.47447 -485.10924 0.00000 -268.76704 0.00000 DYNA PRESS> 0.00000 -461.60971 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 -402.54209 251.42815 -653.97024 304.51119 DYNA PROP> 21.29896 -399.91542 258.29744 2.62667 128.30131 DYNA INTERN> 85.19376 87.58657 0.00000 40.19959 34.38973 DYNA EXTERN> -159.21053 -469.40949 0.00000 -272.71986 0.00000 DYNA PRESS> 0.00000 -85.53421 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 -402.43517 251.56947 -654.00464 304.68235 DYNA PROP> 21.32426 -400.02870 258.48615 2.40647 -175.16614 DYNA INTERN> 79.49989 102.69569 0.00000 38.98462 35.48436 DYNA EXTERN> -156.46621 -482.50691 0.00000 -271.69608 0.00000 DYNA PRESS> 0.00000 116.77743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.43517 251.56947 -654.00464 304.68235 DYNA PROP> 21.32426 -401.31192 258.48615 1.12325 -175.16614 DYNA INTERN> 79.49989 102.69569 0.00000 38.98462 35.48436 DYNA EXTERN> -156.46621 -482.50691 0.00000 -271.69608 0.00000 DYNA PRESS> 0.00000 116.77743 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 -402.74137 240.21796 -642.95934 290.93424 DYNA PROP> 21.21587 -400.09174 247.08016 2.64963 669.10810 DYNA INTERN> 87.96215 108.47340 0.00000 40.20446 33.01352 DYNA EXTERN> -162.93257 -477.79793 0.00000 -271.88235 0.00000 DYNA PRESS> 0.00000 -446.07207 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 -402.10714 236.22003 -638.32718 286.09224 DYNA PROP> 21.68594 -400.02264 243.36852 2.08451 158.26742 DYNA INTERN> 87.18137 105.18132 0.00000 35.71150 40.56015 DYNA EXTERN> -156.39112 -480.35504 0.00000 -270.21535 0.00000 DYNA PRESS> 0.00000 -105.51161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.24939 242.89782 -645.14721 294.17989 AVER PROP> 21.39085 -399.88197 249.99754 2.36742 255.62257 AVER INTERN> 83.98799 107.88942 0.00000 37.03941 33.39608 AVER EXTERN> -156.02754 -481.05614 0.00000 -270.37644 0.00000 AVER PRESS> 0.00000 -170.41504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 204.00000 0.43401 8.89463 9.15341 10.77252 FLUC PROP> 0.65980 0.16468 8.66763 0.44409 287.47196 FLUC INTERN> 6.87722 7.24023 0.00000 3.76605 4.23785 FLUC EXTERN> 7.41173 6.33201 0.00000 2.05923 0.00000 FLUC PRESS> 0.00000 191.64797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.28697893E-04 -3.28697893E-04 E AT STEP 0 : -399.71745 -399.71745 CORR. COEFFICIENT : -0.57618304 -0.57618304 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10714 236.22003 -638.32718 286.09224 DYNA PROP> 21.68594 -399.43386 243.36852 2.67329 158.26742 DYNA INTERN> 87.18137 105.18132 0.00000 35.71150 40.56015 DYNA EXTERN> -156.39112 -480.35504 0.00000 -270.21535 0.00000 DYNA PRESS> 0.00000 -105.51161 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 -402.20339 241.17315 -643.37655 292.09110 DYNA PROP> 21.43177 -399.81863 248.12144 2.38476 538.41343 DYNA INTERN> 90.75266 101.06950 0.00000 35.38989 33.27928 DYNA EXTERN> -156.49771 -479.52772 0.00000 -267.84244 0.00000 DYNA PRESS> 0.00000 -358.94229 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 -402.75543 244.64418 -647.39961 296.29495 DYNA PROP> 21.12740 -399.79823 251.22805 2.95720 81.39532 DYNA INTERN> 84.78111 103.56828 0.00000 41.66997 35.27953 DYNA EXTERN> -153.34789 -489.09496 0.00000 -270.25564 0.00000 DYNA PRESS> 0.00000 -54.26355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.75543 244.64418 -647.39961 296.29495 DYNA PROP> 21.12740 -399.89288 251.22805 2.86255 81.39532 DYNA INTERN> 84.78111 103.56828 0.00000 41.66997 35.27953 DYNA EXTERN> -153.34789 -489.09496 0.00000 -270.25564 0.00000 DYNA PRESS> 0.00000 -54.26355 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 -402.10284 236.23415 -638.33699 286.10934 DYNA PROP> 21.98763 -399.99858 243.62061 2.10425 515.92656 DYNA INTERN> 87.74696 112.90581 0.00000 32.01666 36.91472 DYNA EXTERN> -151.53483 -486.02232 0.00000 -270.36398 0.00000 DYNA PRESS> 0.00000 -343.95104 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 -402.52132 254.36779 -656.88911 308.07146 DYNA PROP> 20.89295 -399.90079 260.92434 2.62054 231.80368 DYNA INTERN> 80.36511 98.25469 0.00000 36.35265 32.49643 DYNA EXTERN> -137.08214 -497.52345 0.00000 -269.75240 0.00000 DYNA PRESS> 0.00000 -154.53579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52132 254.36779 -656.88911 308.07146 DYNA PROP> 20.89295 -400.00917 260.92434 2.51216 231.80368 DYNA INTERN> 80.36511 98.25469 0.00000 36.35265 32.49643 DYNA EXTERN> -137.08214 -497.52345 0.00000 -269.75240 0.00000 DYNA PRESS> 0.00000 -154.53579 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 -402.10622 228.56243 -630.66865 276.81792 DYNA PROP> 21.60312 -399.90280 235.77800 2.20342 475.77774 DYNA INTERN> 90.22337 116.27409 0.00000 37.42473 33.48415 DYNA EXTERN> -142.24583 -492.22799 0.00000 -273.60116 0.00000 DYNA PRESS> 0.00000 -317.18516 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 -402.27689 244.57580 -646.85269 296.21213 DYNA PROP> 21.37643 -399.94525 251.60505 2.33164 -126.60740 DYNA INTERN> 83.53235 112.51888 0.00000 34.85517 30.36830 DYNA EXTERN> -153.54166 -481.31163 0.00000 -273.27410 0.00000 DYNA PRESS> 0.00000 84.40493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.27689 244.57580 -646.85269 296.21213 DYNA PROP> 21.37643 -400.07047 251.60505 2.20642 -126.60740 DYNA INTERN> 83.53235 112.51888 0.00000 34.85517 30.36830 DYNA EXTERN> -153.54166 -481.31163 0.00000 -273.27410 0.00000 DYNA PRESS> 0.00000 84.40493 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 -402.30730 240.81699 -643.12429 291.65975 DYNA PROP> 21.54929 -399.99963 247.90460 2.30767 -121.14826 DYNA INTERN> 81.74279 108.21514 0.00000 41.46814 30.21531 DYNA EXTERN> -149.57501 -483.84477 0.00000 -271.34590 0.00000 DYNA PRESS> 0.00000 80.76551 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 -402.59941 255.88357 -658.48298 309.90727 DYNA PROP> 20.88835 -400.06354 262.72339 2.53587 594.09047 DYNA INTERN> 90.16617 98.54636 0.00000 38.67741 24.87400 DYNA EXTERN> -149.45533 -489.06264 0.00000 -272.22895 0.00000 DYNA PRESS> 0.00000 -396.06031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.59941 255.88357 -658.48298 309.90727 DYNA PROP> 20.88835 -402.64512 262.72339 -0.04572 594.09047 DYNA INTERN> 90.16617 98.54636 0.00000 38.67741 24.87400 DYNA EXTERN> -149.45533 -489.06264 0.00000 -272.22895 0.00000 DYNA PRESS> 0.00000 -396.06031 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 -401.92782 232.60638 -634.53419 281.71565 DYNA PROP> 22.18628 -399.83339 239.96726 2.09443 266.55772 DYNA INTERN> 93.07918 110.59677 0.00000 37.56884 34.61126 DYNA EXTERN> -165.89019 -472.42768 0.00000 -272.07239 0.00000 DYNA PRESS> 0.00000 -177.70515 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 -402.46809 238.86340 -641.33149 289.29370 DYNA PROP> 21.30712 -399.82237 245.64726 2.64572 133.42522 DYNA INTERN> 82.67778 110.66148 0.00000 39.28332 31.20638 DYNA EXTERN> -151.17810 -481.63196 0.00000 -272.35040 0.00000 DYNA PRESS> 0.00000 -88.95015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.25719 242.63976 -644.89695 293.86735 AVER PROP> 21.40725 -399.91124 249.67593 2.34595 232.05611 AVER INTERN> 85.17481 107.30650 0.00000 37.36586 33.79664 AVER EXTERN> -153.10070 -484.44629 0.00000 -270.99376 0.00000 AVER PRESS> 0.00000 -154.70407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 206.00000 0.37389 8.35699 8.60334 10.12136 FLUC PROP> 0.62233 0.08899 8.13362 0.39574 280.30790 FLUC INTERN> 6.23522 6.98519 0.00000 3.65216 4.26522 FLUC EXTERN> 7.25474 6.15641 0.00000 1.82121 0.00000 FLUC PRESS> 0.00000 186.87193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.92472305E-05 -2.92472305E-05 E AT STEP 0 : -399.89660 -399.89660 CORR. COEFFICIENT : -9.48751679E-02 -9.48751679E-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> 103000 206.00000 -402.46809 238.86340 -641.33149 289.29370 DYNA PROP> 21.30712 -398.97475 245.64726 3.49334 133.42522 DYNA INTERN> 82.67778 110.66148 0.00000 39.28332 31.20638 DYNA EXTERN> -151.17810 -481.63196 0.00000 -272.35040 0.00000 DYNA PRESS> 0.00000 -88.95015 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 -402.17500 251.18464 -653.35963 304.21627 DYNA PROP> 21.17427 -399.76335 258.00770 2.41165 55.61368 DYNA INTERN> 84.25128 102.07635 0.00000 46.02031 28.45732 DYNA EXTERN> -156.64526 -485.59209 0.00000 -271.92754 0.00000 DYNA PRESS> 0.00000 -37.07579 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 -402.79535 249.28247 -652.07782 301.91250 DYNA PROP> 20.77056 -399.82634 255.73250 2.96901 -46.17993 DYNA INTERN> 78.86983 106.50735 0.00000 35.16750 38.32834 DYNA EXTERN> -153.17228 -486.08646 0.00000 -271.69210 0.00000 DYNA PRESS> 0.00000 30.78662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.79535 249.28247 -652.07782 301.91250 DYNA PROP> 20.77056 -398.67080 255.73250 4.12455 -46.17993 DYNA INTERN> 78.86983 106.50735 0.00000 35.16750 38.32834 DYNA EXTERN> -153.17228 -486.08646 0.00000 -271.69210 0.00000 DYNA PRESS> 0.00000 30.78662 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 -402.29986 241.10528 -643.40514 292.00890 DYNA PROP> 20.89222 -399.83595 247.98141 2.46391 480.30242 DYNA INTERN> 80.89826 111.54021 0.00000 41.96570 30.92674 DYNA EXTERN> -157.36759 -479.84536 0.00000 -271.52309 0.00000 DYNA PRESS> 0.00000 -320.20161 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 -401.59191 243.47277 -645.06468 294.87622 DYNA PROP> 21.80071 -399.82595 250.93474 1.76597 173.00053 DYNA INTERN> 85.78311 101.10761 0.00000 34.87603 32.51385 DYNA EXTERN> -158.27602 -470.72123 0.00000 -270.34802 0.00000 DYNA PRESS> 0.00000 -115.33369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.59191 243.47277 -645.06468 294.87622 DYNA PROP> 21.80071 -399.45505 250.93474 2.13686 173.00053 DYNA INTERN> 85.78311 101.10761 0.00000 34.87603 32.51385 DYNA EXTERN> -158.27602 -470.72123 0.00000 -270.34802 0.00000 DYNA PRESS> 0.00000 -115.33369 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 -402.87711 248.52019 -651.39730 300.98929 DYNA PROP> 20.11622 -399.75501 254.90195 3.12210 -3.30205 DYNA INTERN> 75.22605 115.94677 0.00000 31.17068 34.34937 DYNA EXTERN> -159.00818 -480.20812 0.00000 -268.87387 0.00000 DYNA PRESS> 0.00000 2.20137 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 -402.15065 249.68758 -651.83823 302.40314 DYNA PROP> 21.47001 -399.80943 256.76742 2.34122 224.36268 DYNA INTERN> 84.21983 102.99160 0.00000 39.45364 32.16452 DYNA EXTERN> -165.95160 -476.79029 0.00000 -267.92593 0.00000 DYNA PRESS> 0.00000 -149.57512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15065 249.68758 -651.83823 302.40314 DYNA PROP> 21.47001 -405.19453 256.76742 -3.04389 224.36268 DYNA INTERN> 84.21983 102.99160 0.00000 39.45364 32.16452 DYNA EXTERN> -165.95160 -476.79029 0.00000 -267.92593 0.00000 DYNA PRESS> 0.00000 -149.57512 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 -402.04593 249.98172 -652.02765 302.75938 DYNA PROP> 21.26271 -399.54300 256.94182 2.50293 407.66093 DYNA INTERN> 80.51529 98.85105 0.00000 34.94485 34.41023 DYNA EXTERN> -156.37943 -477.51322 0.00000 -266.85643 0.00000 DYNA PRESS> 0.00000 -271.77396 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 -401.94360 247.94318 -649.88679 300.29046 DYNA PROP> 21.19545 -399.55174 254.97713 2.39186 276.49867 DYNA INTERN> 76.17771 112.28067 0.00000 38.16483 33.67916 DYNA EXTERN> -166.18029 -477.56219 0.00000 -266.44668 0.00000 DYNA PRESS> 0.00000 -184.33245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.94360 247.94318 -649.88679 300.29046 DYNA PROP> 21.19545 -398.83981 254.97713 3.10380 276.49867 DYNA INTERN> 76.17771 112.28067 0.00000 38.16483 33.67916 DYNA EXTERN> -166.18029 -477.56219 0.00000 -266.44668 0.00000 DYNA PRESS> 0.00000 -184.33245 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 -402.46009 251.52950 -653.98959 304.63394 DYNA PROP> 21.26765 -399.87516 258.16789 2.58494 209.29721 DYNA INTERN> 82.14018 103.43266 0.00000 35.52113 34.61691 DYNA EXTERN> -166.04492 -474.36032 0.00000 -269.29524 0.00000 DYNA PRESS> 0.00000 -139.53147 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 -401.76955 237.09778 -638.86733 287.15531 DYNA PROP> 21.78775 -399.69966 244.35664 2.06989 96.16551 DYNA INTERN> 89.65999 99.70206 0.00000 42.39028 35.97859 DYNA EXTERN> -162.02851 -474.38207 0.00000 -270.18767 0.00000 DYNA PRESS> 0.00000 -64.11034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.10011 242.83415 -644.93427 294.10278 AVER PROP> 21.36925 -399.76121 249.85139 2.33891 253.75187 AVER INTERN> 84.26588 108.57982 0.00000 36.88705 32.70260 AVER EXTERN> -159.48034 -478.12982 0.00000 -269.75948 0.00000 AVER PRESS> 0.00000 -169.16791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 208.00000 0.44503 9.10378 9.38556 11.02583 FLUC PROP> 0.71235 0.11172 8.82411 0.47707 253.08095 FLUC INTERN> 6.45162 6.71817 0.00000 3.87824 3.87408 FLUC EXTERN> 5.48730 5.50175 0.00000 2.69192 0.00000 FLUC PRESS> 0.00000 168.72063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12350479E-04 2.12350479E-04 E AT STEP 0 : -399.86749 -399.86749 CORR. COEFFICIENT : 0.54871126 0.54871126 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.76955 237.09778 -638.86733 287.15531 DYNA PROP> 21.78775 -397.46154 244.35664 4.30801 96.16551 DYNA INTERN> 89.65999 99.70206 0.00000 42.39028 35.97859 DYNA EXTERN> -162.02851 -474.38207 0.00000 -270.18767 0.00000 DYNA PRESS> 0.00000 -64.11034 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 -402.13981 244.90559 -647.04539 296.61154 DYNA PROP> 21.63323 -399.64523 251.96620 2.49458 225.95468 DYNA INTERN> 85.52592 103.73996 0.00000 36.55240 31.99201 DYNA EXTERN> -152.71836 -481.08733 0.00000 -271.04999 0.00000 DYNA PRESS> 0.00000 -150.63645 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 -402.78998 257.38500 -660.17498 311.72569 DYNA PROP> 20.73074 -399.78028 263.93969 3.00969 174.09309 DYNA INTERN> 69.97093 116.10220 0.00000 32.31826 28.54145 DYNA EXTERN> -156.71641 -478.67436 0.00000 -271.71704 0.00000 DYNA PRESS> 0.00000 -116.06206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.78998 257.38500 -660.17498 311.72569 DYNA PROP> 20.73074 -399.06249 263.93969 3.72749 174.09309 DYNA INTERN> 69.97093 116.10220 0.00000 32.31826 28.54145 DYNA EXTERN> -156.71641 -478.67436 0.00000 -271.71704 0.00000 DYNA PRESS> 0.00000 -116.06206 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 -402.30356 233.89667 -636.20024 283.27836 DYNA PROP> 21.11897 -399.80281 240.76994 2.50075 224.24095 DYNA INTERN> 85.05932 107.66983 0.00000 36.43570 38.62540 DYNA EXTERN> -156.44506 -479.05787 0.00000 -268.48756 0.00000 DYNA PRESS> 0.00000 -149.49396 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 -401.81495 244.80766 -646.62261 296.49294 DYNA PROP> 21.39190 -399.68160 251.93618 2.13335 118.89320 DYNA INTERN> 80.22217 96.39323 0.00000 30.47019 53.69992 DYNA EXTERN> -164.83423 -477.99750 0.00000 -264.57639 0.00000 DYNA PRESS> 0.00000 -79.26213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.81495 244.80766 -646.62261 296.49294 DYNA PROP> 21.39190 -399.09934 251.93618 2.71561 118.89320 DYNA INTERN> 80.22217 96.39323 0.00000 30.47019 53.69992 DYNA EXTERN> -164.83423 -477.99750 0.00000 -264.57639 0.00000 DYNA PRESS> 0.00000 -79.26213 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 -401.48446 237.65248 -639.13694 287.82712 DYNA PROP> 21.78494 -399.54361 244.90425 1.94085 183.22328 DYNA INTERN> 89.45878 105.86302 0.00000 28.38026 35.11750 DYNA EXTERN> -148.17812 -487.63022 0.00000 -262.14816 0.00000 DYNA PRESS> 0.00000 -122.14885 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 -401.88364 242.93176 -644.81540 294.22099 DYNA PROP> 20.67561 -399.42165 249.81027 2.46199 394.34674 DYNA INTERN> 73.68923 113.51575 0.00000 31.37524 40.78867 DYNA EXTERN> -159.95921 -478.61645 0.00000 -265.60863 0.00000 DYNA PRESS> 0.00000 -262.89783 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> 104600 209.20000 -401.88364 242.93176 -644.81540 294.22099 DYNA PROP> 20.67561 -397.88528 249.81027 3.99836 394.34674 DYNA INTERN> 73.68923 113.51575 0.00000 31.37524 40.78867 DYNA EXTERN> -159.95921 -478.61645 0.00000 -265.60863 0.00000 DYNA PRESS> 0.00000 -262.89783 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 -401.92414 253.52617 -655.45030 307.05216 DYNA PROP> 20.56785 -399.54630 260.29622 2.37784 299.93266 DYNA INTERN> 76.18718 111.04003 0.00000 36.56985 35.75460 DYNA EXTERN> -165.96847 -481.06518 0.00000 -267.96830 0.00000 DYNA PRESS> 0.00000 -199.95511 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 -401.48998 236.73360 -638.22358 286.71424 DYNA PROP> 21.52706 -399.41011 243.79714 2.07987 161.07253 DYNA INTERN> 85.37242 111.50459 0.00000 39.00640 32.69922 DYNA EXTERN> -159.05689 -484.03901 0.00000 -263.71030 0.00000 DYNA PRESS> 0.00000 -107.38169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.48998 236.73360 -638.22358 286.71424 DYNA PROP> 21.52706 -398.06865 243.79714 3.42133 161.07253 DYNA INTERN> 85.37242 111.50459 0.00000 39.00640 32.69922 DYNA EXTERN> -159.05689 -484.03901 0.00000 -263.71030 0.00000 DYNA PRESS> 0.00000 -107.38169 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 -401.01331 234.56299 -635.57630 284.08536 DYNA PROP> 21.39702 -399.35049 241.84276 1.66282 205.86058 DYNA INTERN> 77.34903 136.80642 0.00000 31.73550 36.80531 DYNA EXTERN> -168.48323 -487.07536 0.00000 -262.71396 0.00000 DYNA PRESS> 0.00000 -137.24039 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 -401.73350 243.39275 -645.12626 294.77931 DYNA PROP> 20.67211 -399.37262 249.99639 2.36088 -203.53066 DYNA INTERN> 82.54347 94.77450 0.00000 40.27586 35.11054 DYNA EXTERN> -145.57675 -491.44348 0.00000 -260.81039 0.00000 DYNA PRESS> 0.00000 135.68710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.89602 243.82595 -645.72197 295.30397 AVER PROP> 21.14672 -399.58253 250.76714 2.31349 259.15147 AVER INTERN> 81.35225 108.99580 0.00000 35.69193 35.65000 AVER EXTERN> -158.82297 -482.24289 0.00000 -266.34609 0.00000 AVER PRESS> 0.00000 -172.76765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 210.00000 0.38440 8.10570 8.29327 9.81703 FLUC PROP> 0.59586 0.17360 7.91240 0.35561 271.62740 FLUC INTERN> 6.42464 6.69383 0.00000 4.01262 4.89614 FLUC EXTERN> 6.69641 8.09332 0.00000 3.72217 0.00000 FLUC PRESS> 0.00000 181.08493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.34228744E-04 5.34228744E-04 E AT STEP 0 : -399.84991 -399.84991 CORR. COEFFICIENT : 0.88835208 0.88835208 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.73350 243.39275 -645.12626 294.77931 DYNA PROP> 20.67211 -398.98587 249.99639 2.74763 -203.53066 DYNA INTERN> 82.54347 94.77450 0.00000 40.27586 35.11054 DYNA EXTERN> -145.57675 -491.44348 0.00000 -260.81039 0.00000 DYNA PRESS> 0.00000 135.68710 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 -401.60850 239.45792 -641.06643 290.01374 DYNA PROP> 21.32233 -399.59080 246.44580 2.01770 356.00119 DYNA INTERN> 82.89002 109.14366 0.00000 43.13485 40.40349 DYNA EXTERN> -163.30644 -487.62220 0.00000 -265.70981 0.00000 DYNA PRESS> 0.00000 -237.33412 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 -401.95551 243.16787 -645.12338 294.50695 DYNA PROP> 20.40790 -399.78885 249.72311 2.16666 306.42471 DYNA INTERN> 81.63040 109.34605 0.00000 38.45593 36.32425 DYNA EXTERN> -157.91501 -484.85245 0.00000 -268.11255 0.00000 DYNA PRESS> 0.00000 -204.28314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.95551 243.16787 -645.12338 294.50695 DYNA PROP> 20.40790 -398.59740 249.72311 3.35810 306.42471 DYNA INTERN> 81.63040 109.34605 0.00000 38.45593 36.32425 DYNA EXTERN> -157.91501 -484.85245 0.00000 -268.11255 0.00000 DYNA PRESS> 0.00000 -204.28314 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 -402.51407 249.20225 -651.71632 301.81534 DYNA PROP> 20.57767 -399.83096 255.40644 2.68312 226.13643 DYNA INTERN> 76.61911 99.90291 0.00000 39.28390 37.05856 DYNA EXTERN> -157.90702 -478.35573 0.00000 -268.31806 0.00000 DYNA PRESS> 0.00000 -150.75762 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 -402.39021 254.63555 -657.02575 308.39576 DYNA PROP> 19.70818 -399.50122 260.65358 2.88898 255.27753 DYNA INTERN> 74.14430 111.11891 0.00000 43.05516 31.79243 DYNA EXTERN> -166.20972 -486.81456 0.00000 -264.11227 0.00000 DYNA PRESS> 0.00000 -170.18502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.39021 254.63555 -657.02575 308.39576 DYNA PROP> 19.70818 -400.05971 260.65358 2.33049 255.27753 DYNA INTERN> 74.14430 111.11891 0.00000 43.05516 31.79243 DYNA EXTERN> -166.20972 -486.81456 0.00000 -264.11227 0.00000 DYNA PRESS> 0.00000 -170.18502 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 -402.07165 246.70107 -648.77272 298.78610 DYNA PROP> 20.13432 -399.61679 253.00416 2.45486 375.84275 DYNA INTERN> 74.26627 102.89455 0.00000 47.79804 38.41171 DYNA EXTERN> -179.17565 -465.97314 0.00000 -266.99450 0.00000 DYNA PRESS> 0.00000 -250.56183 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 -401.75342 246.00990 -647.76332 297.94901 DYNA PROP> 21.05647 -399.59340 252.66797 2.16002 321.47897 DYNA INTERN> 82.00732 96.70463 0.00000 40.32435 39.28273 DYNA EXTERN> -161.60720 -480.23576 0.00000 -264.23938 0.00000 DYNA PRESS> 0.00000 -214.31931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75342 246.00990 -647.76332 297.94901 DYNA PROP> 21.05647 -402.02570 252.66797 -0.27228 321.47897 DYNA INTERN> 82.00732 96.70463 0.00000 40.32435 39.28273 DYNA EXTERN> -161.60720 -480.23576 0.00000 -264.23938 0.00000 DYNA PRESS> 0.00000 -214.31931 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 -401.94522 249.15061 -651.09583 301.75281 DYNA PROP> 20.01863 -399.46420 255.40037 2.48102 32.43346 DYNA INTERN> 75.91039 110.41129 0.00000 31.56808 38.92172 DYNA EXTERN> -164.40201 -476.23548 0.00000 -267.26983 0.00000 DYNA PRESS> 0.00000 -21.62231 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 -401.77144 241.60897 -643.38041 292.61893 DYNA PROP> 19.98054 -399.46735 248.02231 2.30409 42.72058 DYNA INTERN> 72.54902 103.27482 0.00000 40.24108 36.93134 DYNA EXTERN> -154.53504 -474.58429 0.00000 -267.25735 0.00000 DYNA PRESS> 0.00000 -28.48039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77144 241.60897 -643.38041 292.61893 DYNA PROP> 19.98054 -399.21909 248.02231 2.55234 42.72058 DYNA INTERN> 72.54902 103.27482 0.00000 40.24108 36.93134 DYNA EXTERN> -154.53504 -474.58429 0.00000 -267.25735 0.00000 DYNA PRESS> 0.00000 -28.48039 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 -401.62003 235.52826 -637.14830 285.25442 DYNA PROP> 20.64954 -399.68174 242.21450 1.93830 395.87984 DYNA INTERN> 68.21608 110.84997 0.00000 37.28111 45.61595 DYNA EXTERN> -157.69400 -471.13257 0.00000 -270.28484 0.00000 DYNA PRESS> 0.00000 -263.91989 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 -401.69669 241.15131 -642.84800 292.06465 DYNA PROP> 20.21746 -399.50050 247.59299 2.19618 298.92340 DYNA INTERN> 76.38444 112.10183 0.00000 37.19310 34.33066 DYNA EXTERN> -154.90703 -480.28434 0.00000 -267.66665 0.00000 DYNA PRESS> 0.00000 -199.28226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.80763 242.77391 -644.58154 294.02982 AVER PROP> 20.65080 -399.60441 249.38380 2.20322 249.89660 AVER INTERN> 79.31126 106.99106 0.00000 38.45424 37.59039 AVER EXTERN> -159.41711 -480.55384 0.00000 -266.95753 0.00000 AVER PRESS> 0.00000 -166.59773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 212.00000 0.39912 8.99235 9.23395 10.89087 FLUC PROP> 0.63580 0.13811 8.76452 0.41153 256.17327 FLUC INTERN> 6.31053 6.94585 0.00000 4.69044 4.30295 FLUC EXTERN> 5.71644 6.56561 0.00000 2.24406 0.00000 FLUC PRESS> 0.00000 170.78218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.00992909E-05 9.00992909E-05 E AT STEP 0 : -399.64950 -399.64950 CORR. COEFFICIENT : 0.18832483 0.18832483 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.69669 241.15131 -642.84800 292.06465 DYNA PROP> 20.21746 -399.36113 247.59299 2.33556 298.92340 DYNA INTERN> 76.38444 112.10183 0.00000 37.19310 34.33066 DYNA EXTERN> -154.90703 -480.28434 0.00000 -267.66665 0.00000 DYNA PRESS> 0.00000 -199.28226 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 -401.52682 248.64816 -650.17498 301.14428 DYNA PROP> 20.05170 -399.32751 254.98861 2.19931 481.91366 DYNA INTERN> 68.59077 108.44675 0.00000 40.32817 38.06853 DYNA EXTERN> -158.01497 -479.60847 0.00000 -267.98574 0.00000 DYNA PRESS> 0.00000 -321.27577 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 -401.53127 233.36233 -634.89360 282.63121 DYNA PROP> 20.62897 -399.49272 239.93597 2.03855 250.28799 DYNA INTERN> 76.24153 114.01430 0.00000 36.51388 46.31261 DYNA EXTERN> -164.94354 -476.57748 0.00000 -266.45491 0.00000 DYNA PRESS> 0.00000 -166.85866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.53127 233.36233 -634.89360 282.63121 DYNA PROP> 20.62897 -397.85103 239.93597 3.68024 250.28799 DYNA INTERN> 76.24153 114.01430 0.00000 36.51388 46.31261 DYNA EXTERN> -164.94354 -476.57748 0.00000 -266.45491 0.00000 DYNA PRESS> 0.00000 -166.85866 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 -401.84869 237.58759 -639.43627 287.74853 DYNA PROP> 20.61223 -399.72330 244.26003 2.12539 50.16567 DYNA INTERN> 71.53674 110.92510 0.00000 36.58371 44.27648 DYNA EXTERN> -153.29654 -480.92055 0.00000 -268.54120 0.00000 DYNA PRESS> 0.00000 -33.44378 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 -402.11013 239.21563 -641.32576 289.72029 DYNA PROP> 20.98543 -399.81580 245.96118 2.29433 564.71962 DYNA INTERN> 93.52366 112.77618 0.00000 33.09340 36.49248 DYNA EXTERN> -174.82264 -472.56588 0.00000 -269.82297 0.00000 DYNA PRESS> 0.00000 -376.47975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.11013 239.21563 -641.32576 289.72029 DYNA PROP> 20.98543 -397.63142 245.96118 4.47870 564.71962 DYNA INTERN> 93.52366 112.77618 0.00000 33.09340 36.49248 DYNA EXTERN> -174.82264 -472.56588 0.00000 -269.82297 0.00000 DYNA PRESS> 0.00000 -376.47975 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 -402.25963 251.30267 -653.56230 304.35922 DYNA PROP> 20.85098 -399.75728 257.91030 2.50235 -216.37451 DYNA INTERN> 72.78783 112.20495 0.00000 35.00214 34.74296 DYNA EXTERN> -153.27169 -487.03822 0.00000 -267.99028 0.00000 DYNA PRESS> 0.00000 144.24967 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 -402.48079 251.66047 -654.14126 304.79256 DYNA PROP> 20.75131 -399.93192 258.20521 2.54887 -210.25107 DYNA INTERN> 66.28978 105.78981 0.00000 36.13475 48.92408 DYNA EXTERN> -155.94054 -481.95285 0.00000 -273.38629 0.00000 DYNA PRESS> 0.00000 140.16738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48079 251.66047 -654.14126 304.79256 DYNA PROP> 20.75131 -400.65439 258.20521 1.82640 -210.25107 DYNA INTERN> 66.28978 105.78981 0.00000 36.13475 48.92408 DYNA EXTERN> -155.94054 -481.95285 0.00000 -273.38629 0.00000 DYNA PRESS> 0.00000 140.16738 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 -402.05050 249.84747 -651.89797 302.59678 DYNA PROP> 21.24081 -399.87134 256.85301 2.17916 62.34973 DYNA INTERN> 80.56449 98.46950 0.00000 40.13126 30.54774 DYNA EXTERN> -154.43246 -472.88074 0.00000 -274.29776 0.00000 DYNA PRESS> 0.00000 -41.56649 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 -402.26288 240.29489 -642.55777 291.02741 DYNA PROP> 21.31698 -399.79171 247.19948 2.47117 559.61913 DYNA INTERN> 83.01460 102.11389 0.00000 42.47542 37.98595 DYNA EXTERN> -163.54606 -473.65070 0.00000 -270.95087 0.00000 DYNA PRESS> 0.00000 -373.07942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.26288 240.29489 -642.55777 291.02741 DYNA PROP> 21.31698 -398.83235 247.19948 3.43053 559.61913 DYNA INTERN> 83.01460 102.11389 0.00000 42.47542 37.98595 DYNA EXTERN> -163.54606 -473.65070 0.00000 -270.95087 0.00000 DYNA PRESS> 0.00000 -373.07942 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 -401.85705 241.45866 -643.31571 292.43688 DYNA PROP> 21.14862 -399.90886 248.57243 1.94819 204.02695 DYNA INTERN> 75.93675 101.43258 0.00000 44.07158 43.61877 DYNA EXTERN> -158.49337 -480.93869 0.00000 -268.94333 0.00000 DYNA PRESS> 0.00000 -136.01797 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 -401.75288 240.72422 -642.47710 291.54739 DYNA PROP> 21.32182 -399.78620 247.73852 1.96667 836.51014 DYNA INTERN> 82.37830 118.49051 0.00000 46.11203 40.08001 DYNA EXTERN> -170.12821 -489.55147 0.00000 -269.85826 0.00000 DYNA PRESS> 0.00000 -557.67343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.98324 243.64702 -645.63025 295.08726 AVER PROP> 20.76152 -399.74904 250.35172 2.23420 256.38124 AVER INTERN> 79.29170 106.29278 0.00000 38.04371 39.04015 AVER EXTERN> -158.17536 -480.16884 0.00000 -269.95440 0.00000 AVER PRESS> 0.00000 -170.92083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 214.00000 0.41610 8.07274 8.29028 9.77710 FLUC PROP> 0.64764 0.19108 7.85091 0.37018 303.95690 FLUC INTERN> 6.35466 7.12223 0.00000 4.67517 4.71321 FLUC EXTERN> 8.03716 6.32799 0.00000 3.36792 0.00000 FLUC PRESS> 0.00000 202.63793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.78458064E-04 -4.78458064E-04 E AT STEP 0 : -399.50957 -399.50957 CORR. COEFFICIENT : -0.72284056 -0.72284056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75288 240.72422 -642.47710 291.54739 DYNA PROP> 21.32182 -400.82411 247.73852 0.92876 836.51014 DYNA INTERN> 82.37830 118.49051 0.00000 46.11203 40.08001 DYNA EXTERN> -170.12821 -489.55147 0.00000 -269.85826 0.00000 DYNA PRESS> 0.00000 -557.67343 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 -401.88315 245.52465 -647.40780 297.36131 DYNA PROP> 21.23611 -399.71648 252.34972 2.16667 277.77841 DYNA INTERN> 76.76054 106.93337 0.00000 44.09218 38.04339 DYNA EXTERN> -159.77183 -483.52470 0.00000 -269.94075 0.00000 DYNA PRESS> 0.00000 -185.18560 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 -402.04053 249.32570 -651.36623 301.96486 DYNA PROP> 20.92421 -399.82345 256.26262 2.21708 319.21385 DYNA INTERN> 80.28364 107.19673 0.00000 40.63818 39.42118 DYNA EXTERN> -163.58024 -484.55318 0.00000 -270.77253 0.00000 DYNA PRESS> 0.00000 -212.80924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04053 249.32570 -651.36623 301.96486 DYNA PROP> 20.92421 -402.40072 256.26262 -0.36019 319.21385 DYNA INTERN> 80.28364 107.19673 0.00000 40.63818 39.42118 DYNA EXTERN> -163.58024 -484.55318 0.00000 -270.77253 0.00000 DYNA PRESS> 0.00000 -212.80924 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 -401.65079 249.94134 -651.59213 302.71047 DYNA PROP> 21.86507 -399.76326 257.18670 1.88753 459.80876 DYNA INTERN> 84.31395 106.75431 0.00000 34.86741 39.15778 DYNA EXTERN> -157.59321 -489.76383 0.00000 -269.32854 0.00000 DYNA PRESS> 0.00000 -306.53917 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 -401.48854 221.97269 -623.46123 268.83691 DYNA PROP> 22.03346 -399.72953 229.31956 1.75901 336.82095 DYNA INTERN> 90.08151 116.88698 0.00000 41.14354 28.99773 DYNA EXTERN> -142.16745 -488.78339 0.00000 -269.62015 0.00000 DYNA PRESS> 0.00000 -224.54730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.48854 221.97269 -623.46123 268.83691 DYNA PROP> 22.03346 -399.67404 229.31956 1.81451 336.82095 DYNA INTERN> 90.08151 116.88698 0.00000 41.14354 28.99773 DYNA EXTERN> -142.16745 -488.78339 0.00000 -269.62015 0.00000 DYNA PRESS> 0.00000 -224.54730 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 -401.07968 225.06136 -626.14104 272.57768 DYNA PROP> 22.49396 -399.82692 232.86733 1.25276 168.22142 DYNA INTERN> 94.12935 114.05473 0.00000 41.24218 38.04272 DYNA EXTERN> -157.71934 -485.51845 0.00000 -270.37223 0.00000 DYNA PRESS> 0.00000 -112.14762 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 -401.67334 235.17922 -636.85256 284.83169 DYNA PROP> 21.68069 -399.83917 242.50308 1.83417 273.10577 DYNA INTERN> 72.39928 123.01815 0.00000 41.30939 45.16218 DYNA EXTERN> -163.88150 -483.72054 0.00000 -271.13952 0.00000 DYNA PRESS> 0.00000 -182.07051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67334 235.17922 -636.85256 284.83169 DYNA PROP> 21.68069 -401.92215 242.50308 -0.24881 273.10577 DYNA INTERN> 72.39928 123.01815 0.00000 41.30939 45.16218 DYNA EXTERN> -163.88150 -483.72054 0.00000 -271.13952 0.00000 DYNA PRESS> 0.00000 -182.07051 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 -401.86387 245.30133 -647.16520 297.09084 DYNA PROP> 21.18757 -399.71084 252.32338 2.15303 455.87891 DYNA INTERN> 85.73470 113.10116 0.00000 31.10545 32.43522 DYNA EXTERN> -154.78027 -486.35932 0.00000 -268.40213 0.00000 DYNA PRESS> 0.00000 -303.91927 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 -402.11690 248.12580 -650.24270 300.51163 DYNA PROP> 20.78233 -399.71809 255.01306 2.39880 420.51817 DYNA INTERN> 81.73408 107.46975 0.00000 34.87882 35.14449 DYNA EXTERN> -152.04472 -490.07421 0.00000 -267.35091 0.00000 DYNA PRESS> 0.00000 -280.34545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.11690 248.12580 -650.24270 300.51163 DYNA PROP> 20.78233 -397.62010 255.01306 4.49679 420.51817 DYNA INTERN> 81.73408 107.46975 0.00000 34.87882 35.14449 DYNA EXTERN> -152.04472 -490.07421 0.00000 -267.35091 0.00000 DYNA PRESS> 0.00000 -280.34545 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 -401.85397 251.41797 -653.27193 304.49886 DYNA PROP> 21.08886 -399.62142 258.56428 2.23255 293.57205 DYNA INTERN> 85.28129 99.36467 0.00000 38.06576 39.04031 DYNA EXTERN> -158.70714 -484.14342 0.00000 -272.17341 0.00000 DYNA PRESS> 0.00000 -195.71470 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 -401.47191 243.76008 -645.23199 295.22419 DYNA PROP> 21.59657 -399.64896 251.27472 1.82295 437.39416 DYNA INTERN> 84.74857 115.29207 0.00000 43.92166 32.10223 DYNA EXTERN> -164.87527 -486.02179 0.00000 -270.39945 0.00000 DYNA PRESS> 0.00000 -291.59611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.98796 244.43983 -646.42779 296.04746 AVER PROP> 20.96611 -399.69433 251.31794 2.29362 238.43190 AVER INTERN> 80.17545 109.13653 0.00000 39.53115 37.53671 AVER EXTERN> -158.18481 -485.25250 0.00000 -269.37030 0.00000 AVER PRESS> 0.00000 -158.95460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 216.00000 0.37620 8.07694 8.33453 9.78219 FLUC PROP> 0.61955 0.06965 7.83546 0.40540 262.43642 FLUC INTERN> 6.01321 7.36751 0.00000 4.50787 3.96641 FLUC EXTERN> 6.22811 5.31386 0.00000 1.75603 0.00000 FLUC PRESS> 0.00000 174.95762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.48928697E-05 7.48928697E-05 E AT STEP 0 : -399.73182 -399.73182 CORR. COEFFICIENT : 0.31038979 0.31038979 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.47191 243.76008 -645.23199 295.22419 DYNA PROP> 21.59657 -396.83390 251.27472 4.63801 437.39416 DYNA INTERN> 84.74857 115.29207 0.00000 43.92166 32.10223 DYNA EXTERN> -164.87527 -486.02179 0.00000 -270.39945 0.00000 DYNA PRESS> 0.00000 -291.59611 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 -402.40424 251.32955 -653.73379 304.39178 DYNA PROP> 20.48727 -399.79660 258.32818 2.60764 297.44245 DYNA INTERN> 75.11723 105.29031 0.00000 34.11621 36.48869 DYNA EXTERN> -152.61408 -479.90077 0.00000 -272.23138 0.00000 DYNA PRESS> 0.00000 -198.29497 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 -402.55191 241.89878 -644.45069 292.96993 DYNA PROP> 21.46655 -399.82473 249.24222 2.72717 468.30252 DYNA INTERN> 84.69768 102.26450 0.00000 36.94074 34.64995 DYNA EXTERN> -152.10962 -477.21024 0.00000 -273.68371 0.00000 DYNA PRESS> 0.00000 -312.20168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.55191 241.89878 -644.45069 292.96993 DYNA PROP> 21.46655 -400.15381 249.24222 2.39810 468.30252 DYNA INTERN> 84.69768 102.26450 0.00000 36.94074 34.64995 DYNA EXTERN> -152.10962 -477.21024 0.00000 -273.68371 0.00000 DYNA PRESS> 0.00000 -312.20168 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 -402.26133 259.46057 -661.72191 314.23947 DYNA PROP> 21.24458 -399.68825 266.92461 2.57308 207.71988 DYNA INTERN> 75.11027 111.19527 0.00000 39.21906 32.83662 DYNA EXTERN> -167.30502 -483.64536 0.00000 -269.13275 0.00000 DYNA PRESS> 0.00000 -138.47992 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 -402.24432 248.35414 -650.59846 300.78818 DYNA PROP> 22.00627 -399.63432 255.99083 2.61000 559.46930 DYNA INTERN> 93.56722 111.34472 0.00000 35.56961 33.73444 DYNA EXTERN> -172.89766 -488.12635 0.00000 -263.79044 0.00000 DYNA PRESS> 0.00000 -372.97954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.24432 248.35414 -650.59846 300.78818 DYNA PROP> 22.00627 -398.67498 255.99083 3.56934 559.46930 DYNA INTERN> 93.56722 111.34472 0.00000 35.56961 33.73444 DYNA EXTERN> -172.89766 -488.12635 0.00000 -263.79044 0.00000 DYNA PRESS> 0.00000 -372.97954 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 -402.16331 244.71564 -646.87895 296.38150 DYNA PROP> 21.27851 -399.55895 252.23789 2.60436 78.23566 DYNA INTERN> 82.91212 112.29905 0.00000 38.10190 39.41193 DYNA EXTERN> -165.86079 -486.81726 0.00000 -266.92589 0.00000 DYNA PRESS> 0.00000 -52.15711 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 -401.75186 239.27854 -641.03040 289.79648 DYNA PROP> 22.10070 -399.52128 247.22340 2.23058 60.11986 DYNA INTERN> 83.56852 114.47804 0.00000 38.60310 34.83721 DYNA EXTERN> -156.73281 -492.83533 0.00000 -262.94912 0.00000 DYNA PRESS> 0.00000 -40.07990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75186 239.27854 -641.03040 289.79648 DYNA PROP> 22.10070 -399.57946 247.22340 2.17240 60.11986 DYNA INTERN> 83.56852 114.47804 0.00000 38.60310 34.83721 DYNA EXTERN> -156.73281 -492.83533 0.00000 -262.94912 0.00000 DYNA PRESS> 0.00000 -40.07990 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 -402.08860 245.59164 -647.68023 297.44244 DYNA PROP> 21.41614 -399.43875 253.07714 2.64985 314.28945 DYNA INTERN> 78.44097 107.18236 0.00000 39.62910 38.83715 DYNA EXTERN> -160.49561 -487.06218 0.00000 -264.21203 0.00000 DYNA PRESS> 0.00000 -209.52630 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 -401.77412 241.53542 -643.30954 292.52985 DYNA PROP> 21.37213 -399.56998 249.34840 2.20413 -297.03000 DYNA INTERN> 78.02370 118.84216 0.00000 35.93786 34.97438 DYNA EXTERN> -153.89177 -494.94229 0.00000 -262.25357 0.00000 DYNA PRESS> 0.00000 198.02000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77412 241.53542 -643.30954 292.52985 DYNA PROP> 21.37213 -399.00950 249.34840 2.76462 -297.03000 DYNA INTERN> 78.02370 118.84216 0.00000 35.93786 34.97438 DYNA EXTERN> -153.89177 -494.94229 0.00000 -262.25357 0.00000 DYNA PRESS> 0.00000 198.02000 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 -401.06083 228.61463 -629.67546 276.88114 DYNA PROP> 22.76181 -399.46768 237.11887 1.59315 15.46085 DYNA INTERN> 87.28887 119.70374 0.00000 37.28723 34.15557 DYNA EXTERN> -166.19563 -478.22279 0.00000 -263.69245 0.00000 DYNA PRESS> 0.00000 -10.30723 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 -401.68863 246.30527 -647.99390 298.30674 DYNA PROP> 21.85178 -399.65613 254.28139 2.03250 75.63600 DYNA INTERN> 83.29050 112.48816 0.00000 37.92648 30.02660 DYNA EXTERN> -160.41782 -483.74915 0.00000 -267.55867 0.00000 DYNA PRESS> 0.00000 -50.42400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.12909 246.27188 -648.40097 298.26630 AVER PROP> 21.59872 -399.62583 253.78192 2.50326 241.83265 AVER INTERN> 83.21414 110.25733 0.00000 37.89405 35.59209 AVER EXTERN> -161.26194 -487.04634 0.00000 -267.05030 0.00000 AVER PRESS> 0.00000 -161.22177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 218.00000 0.39160 8.67468 8.91319 10.50613 FLUC PROP> 0.61560 0.13904 8.47900 0.41522 241.74309 FLUC INTERN> 6.55087 7.14385 0.00000 4.23819 4.02334 FLUC EXTERN> 6.84782 6.74582 0.00000 3.72789 0.00000 FLUC PRESS> 0.00000 161.16206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.75919788E-04 3.75919788E-04 E AT STEP 0 : -399.81397 -399.81397 CORR. COEFFICIENT : 0.78045973 0.78045973 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.68863 246.30527 -647.99390 298.30674 DYNA PROP> 21.85178 -396.90793 254.28139 4.78070 75.63600 DYNA INTERN> 83.29050 112.48816 0.00000 37.92648 30.02660 DYNA EXTERN> -160.41782 -483.74915 0.00000 -267.55867 0.00000 DYNA PRESS> 0.00000 -50.42400 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 -401.90350 235.67433 -637.57782 285.43133 DYNA PROP> 22.43624 -399.86989 243.50782 2.03361 447.08102 DYNA INTERN> 89.49309 99.84037 0.00000 37.19575 36.13355 DYNA EXTERN> -161.76173 -466.98058 0.00000 -271.49827 0.00000 DYNA PRESS> 0.00000 -298.05401 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 -402.29827 245.41538 -647.71365 297.22897 DYNA PROP> 21.68371 -399.87018 252.84470 2.42809 254.34456 DYNA INTERN> 84.54264 112.44918 0.00000 34.08287 33.03158 DYNA EXTERN> -164.35376 -477.70931 0.00000 -269.75685 0.00000 DYNA PRESS> 0.00000 -169.56304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.29827 245.41538 -647.71365 297.22897 DYNA PROP> 21.68371 -397.81805 252.84470 4.48023 254.34456 DYNA INTERN> 84.54264 112.44918 0.00000 34.08287 33.03158 DYNA EXTERN> -164.35376 -477.70931 0.00000 -269.75685 0.00000 DYNA PRESS> 0.00000 -169.56304 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 -401.71864 234.14538 -635.86401 283.57957 DYNA PROP> 21.85629 -399.80629 241.99797 1.91235 -392.18933 DYNA INTERN> 86.31718 105.18972 0.00000 31.60755 37.34673 DYNA EXTERN> -159.31197 -463.18424 0.00000 -273.82898 0.00000 DYNA PRESS> 0.00000 261.45955 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 -402.18937 247.39504 -649.58441 299.62659 DYNA PROP> 20.99754 -399.62623 254.74989 2.56314 734.65981 DYNA INTERN> 77.04871 106.79254 0.00000 31.27278 40.37087 DYNA EXTERN> -162.46384 -468.64598 0.00000 -273.95949 0.00000 DYNA PRESS> 0.00000 -489.77321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.18937 247.39504 -649.58441 299.62659 DYNA PROP> 20.99754 -398.71438 254.74989 3.47499 734.65981 DYNA INTERN> 77.04871 106.79254 0.00000 31.27278 40.37087 DYNA EXTERN> -162.46384 -468.64598 0.00000 -273.95949 0.00000 DYNA PRESS> 0.00000 -489.77321 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 -402.06919 249.26136 -651.33055 301.88693 DYNA PROP> 21.39750 -399.63554 256.56989 2.43365 451.68387 DYNA INTERN> 85.52743 99.08778 0.00000 39.74407 36.46502 DYNA EXTERN> -157.14673 -483.02044 0.00000 -271.98767 0.00000 DYNA PRESS> 0.00000 -301.12258 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 -401.54623 246.74043 -648.28666 298.83377 DYNA PROP> 21.39908 -399.56511 254.26015 1.98112 244.83004 DYNA INTERN> 78.24771 109.77710 0.00000 37.20924 39.29138 DYNA EXTERN> -158.95497 -484.70779 0.00000 -269.14932 0.00000 DYNA PRESS> 0.00000 -163.22002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.54623 246.74043 -648.28666 298.83377 DYNA PROP> 21.39908 -396.81727 254.26015 4.72896 244.83004 DYNA INTERN> 78.24771 109.77710 0.00000 37.20924 39.29138 DYNA EXTERN> -158.95497 -484.70779 0.00000 -269.14932 0.00000 DYNA PRESS> 0.00000 -163.22002 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 -400.68515 224.71385 -625.39900 272.15680 DYNA PROP> 22.17849 -399.33944 232.59263 1.34571 -145.72607 DYNA INTERN> 83.83514 115.44798 0.00000 32.64696 47.83593 DYNA EXTERN> -154.24831 -484.40085 0.00000 -266.51584 0.00000 DYNA PRESS> 0.00000 97.15072 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 -401.40650 243.34213 -644.74863 294.71800 DYNA PROP> 21.80335 -399.43434 251.01849 1.97215 463.54584 DYNA INTERN> 83.25157 104.57686 0.00000 42.34943 36.36407 DYNA EXTERN> -157.11734 -488.02266 0.00000 -266.15057 0.00000 DYNA PRESS> 0.00000 -309.03056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.40650 243.34213 -644.74863 294.71800 DYNA PROP> 21.80335 -396.56723 251.01849 4.83927 463.54584 DYNA INTERN> 83.25157 104.57686 0.00000 42.34943 36.36407 DYNA EXTERN> -157.11734 -488.02266 0.00000 -266.15057 0.00000 DYNA PRESS> 0.00000 -309.03056 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 -401.20218 238.28317 -639.48535 288.59096 DYNA PROP> 21.94421 -399.63083 246.43905 1.57135 591.74572 DYNA INTERN> 78.84875 120.01606 0.00000 36.72036 43.57281 DYNA EXTERN> -159.17633 -494.06146 0.00000 -265.40553 0.00000 DYNA PRESS> 0.00000 -394.49715 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 -401.71519 240.05047 -641.76566 290.73139 DYNA PROP> 21.31405 -399.62768 247.56162 2.08750 78.62761 DYNA INTERN> 77.46004 119.72653 0.00000 32.31511 32.35819 DYNA EXTERN> -151.84489 -483.09234 0.00000 -268.68829 0.00000 DYNA PRESS> 0.00000 -52.41841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.04133 244.47841 -646.51974 296.09418 AVER PROP> 21.35233 -399.61737 251.75078 2.42396 261.92197 AVER INTERN> 82.15575 108.89847 0.00000 36.85759 35.65614 AVER EXTERN> -159.71371 -480.80719 0.00000 -269.56680 0.00000 AVER PRESS> 0.00000 -174.61465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 220.00000 0.43786 8.30620 8.55357 10.05985 FLUC PROP> 0.63654 0.16667 8.04848 0.43251 253.27404 FLUC INTERN> 6.07436 7.19022 0.00000 4.19562 3.94058 FLUC EXTERN> 6.09266 9.35879 0.00000 3.02064 0.00000 FLUC PRESS> 0.00000 168.84936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.26613311E-04 4.26613311E-04 E AT STEP 0 : -399.83089 -399.83089 CORR. COEFFICIENT : 0.73889826 0.73889826 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.71519 240.05047 -641.76566 290.73139 DYNA PROP> 21.31405 -398.07795 247.56162 3.63724 78.62761 DYNA INTERN> 77.46004 119.72653 0.00000 32.31511 32.35819 DYNA EXTERN> -151.84489 -483.09234 0.00000 -268.68829 0.00000 DYNA PRESS> 0.00000 -52.41841 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 -401.38397 228.12513 -629.50910 276.28830 DYNA PROP> 22.33609 -399.71884 235.81816 1.66513 137.56528 DYNA INTERN> 92.14093 105.37157 0.00000 37.84790 37.20424 DYNA EXTERN> -156.12843 -472.49326 0.00000 -273.45206 0.00000 DYNA PRESS> 0.00000 -91.71019 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 -402.11894 242.96840 -645.08734 294.26537 DYNA PROP> 20.41914 -399.54615 249.62306 2.57279 -49.09012 DYNA INTERN> 78.79331 111.14096 0.00000 31.80062 38.15162 DYNA EXTERN> -148.79383 -490.85110 0.00000 -265.32893 0.00000 DYNA PRESS> 0.00000 32.72675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.11894 242.96840 -645.08734 294.26537 DYNA PROP> 20.41914 -399.27021 249.62306 2.84873 -49.09012 DYNA INTERN> 78.79331 111.14096 0.00000 31.80062 38.15162 DYNA EXTERN> -148.79383 -490.85110 0.00000 -265.32893 0.00000 DYNA PRESS> 0.00000 32.72675 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 -402.18075 245.75729 -647.93805 297.64307 DYNA PROP> 20.38559 -399.66406 252.52856 2.51669 312.88469 DYNA INTERN> 80.67311 108.97013 0.00000 32.19962 38.12332 DYNA EXTERN> -158.75167 -478.73215 0.00000 -270.42042 0.00000 DYNA PRESS> 0.00000 -208.58979 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 -402.17259 246.12975 -648.30234 298.09416 DYNA PROP> 20.10358 -399.81465 252.80158 2.35794 -17.68519 DYNA INTERN> 72.04509 99.62112 0.00000 39.36935 43.36582 DYNA EXTERN> -154.50800 -475.49658 0.00000 -272.69913 0.00000 DYNA PRESS> 0.00000 11.79013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17259 246.12975 -648.30234 298.09416 DYNA PROP> 20.10358 -399.01081 252.80158 3.16178 -17.68519 DYNA INTERN> 72.04509 99.62112 0.00000 39.36935 43.36582 DYNA EXTERN> -154.50800 -475.49658 0.00000 -272.69913 0.00000 DYNA PRESS> 0.00000 11.79013 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 -402.21239 248.95943 -651.17182 301.52127 DYNA PROP> 20.16584 -399.64222 255.53885 2.57018 316.17203 DYNA INTERN> 70.06228 111.13422 0.00000 42.10070 41.07025 DYNA EXTERN> -160.02294 -484.95477 0.00000 -270.56156 0.00000 DYNA PRESS> 0.00000 -210.78135 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 -402.19093 232.16462 -634.35555 281.18063 DYNA PROP> 21.10045 -399.79628 238.98416 2.39466 110.82899 DYNA INTERN> 79.89960 103.34368 0.00000 34.60214 39.28610 DYNA EXTERN> -137.66536 -478.65588 0.00000 -275.16584 0.00000 DYNA PRESS> 0.00000 -73.88599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.19093 232.16462 -634.35555 281.18063 DYNA PROP> 21.10045 -398.94946 238.98416 3.24147 110.82899 DYNA INTERN> 79.89960 103.34368 0.00000 34.60214 39.28610 DYNA EXTERN> -137.66536 -478.65588 0.00000 -275.16584 0.00000 DYNA PRESS> 0.00000 -73.88599 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 -402.21660 250.13415 -652.35076 302.94400 DYNA PROP> 21.40589 -399.82563 257.13723 2.39097 284.58060 DYNA INTERN> 80.96007 109.26634 0.00000 35.87343 36.20006 DYNA EXTERN> -149.71087 -491.15801 0.00000 -273.78177 0.00000 DYNA PRESS> 0.00000 -189.72040 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 -401.98498 232.24598 -634.23096 281.27917 DYNA PROP> 21.10284 -399.73006 239.39831 2.25492 576.33796 DYNA INTERN> 84.34921 112.27836 0.00000 34.62222 40.63786 DYNA EXTERN> -152.60246 -482.26095 0.00000 -271.25519 0.00000 DYNA PRESS> 0.00000 -384.22531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.98498 232.24598 -634.23096 281.27917 DYNA PROP> 21.10284 -398.00120 239.39831 3.98378 576.33796 DYNA INTERN> 84.34921 112.27836 0.00000 34.62222 40.63786 DYNA EXTERN> -152.60246 -482.26095 0.00000 -271.25519 0.00000 DYNA PRESS> 0.00000 -384.22531 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 -401.83695 230.25837 -632.09532 278.87191 DYNA PROP> 21.34808 -399.71650 237.47328 2.12045 326.78711 DYNA INTERN> 86.08289 113.84288 0.00000 29.59944 42.98484 DYNA EXTERN> -158.45792 -476.11540 0.00000 -270.03204 0.00000 DYNA PRESS> 0.00000 -217.85807 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 -401.98788 247.86638 -649.85426 300.19744 DYNA PROP> 20.98418 -399.49222 254.65842 2.49565 417.25371 DYNA INTERN> 77.11960 105.17185 0.00000 43.63115 32.59873 DYNA EXTERN> -150.56829 -490.61588 0.00000 -267.19141 0.00000 DYNA PRESS> 0.00000 -278.16914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.02421 245.09990 -647.12412 296.84689 AVER PROP> 20.70362 -399.72300 252.00337 2.30121 265.66088 AVER INTERN> 78.47169 109.11674 0.00000 36.30835 36.58025 AVER EXTERN> -154.81929 -481.85262 0.00000 -270.92923 0.00000 AVER PRESS> 0.00000 -177.10725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 222.00000 0.40091 8.43424 8.67070 10.21493 FLUC PROP> 0.62673 0.10999 8.20898 0.42712 260.48447 FLUC INTERN> 6.29467 6.71848 0.00000 4.02166 3.99175 FLUC EXTERN> 7.31498 6.50097 0.00000 3.06130 0.00000 FLUC PRESS> 0.00000 173.65631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.48541915E-04 -1.48541915E-04 E AT STEP 0 : -399.64866 -399.64866 CORR. COEFFICIENT : -0.38984138 -0.38984138 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.98788 247.86638 -649.85426 300.19744 DYNA PROP> 20.98418 -399.42102 254.65842 2.56686 417.25371 DYNA INTERN> 77.11960 105.17185 0.00000 43.63115 32.59873 DYNA EXTERN> -150.56829 -490.61588 0.00000 -267.19141 0.00000 DYNA PRESS> 0.00000 -278.16914 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 -401.75391 237.35182 -639.10573 287.46298 DYNA PROP> 21.27960 -399.47377 244.25001 2.28014 161.91630 DYNA INTERN> 82.35349 106.25481 0.00000 30.83258 47.61086 DYNA EXTERN> -153.36240 -484.27699 0.00000 -268.51809 0.00000 DYNA PRESS> 0.00000 -107.94420 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 -402.14593 248.36299 -650.50892 300.79890 DYNA PROP> 19.65620 -399.50845 254.81468 2.63748 -145.30047 DYNA INTERN> 68.14237 109.11760 0.00000 37.66459 38.08174 DYNA EXTERN> -151.31967 -485.79127 0.00000 -266.40428 0.00000 DYNA PRESS> 0.00000 96.86698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.14593 248.36299 -650.50892 300.79890 DYNA PROP> 19.65620 -401.89986 254.81468 0.24607 -145.30047 DYNA INTERN> 68.14237 109.11760 0.00000 37.66459 38.08174 DYNA EXTERN> -151.31967 -485.79127 0.00000 -266.40428 0.00000 DYNA PRESS> 0.00000 96.86698 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 -402.04815 249.86331 -651.91146 302.61598 DYNA PROP> 20.74052 -399.71559 256.79556 2.33256 491.79275 DYNA INTERN> 74.76721 114.79624 0.00000 43.32204 38.81294 DYNA EXTERN> -164.19484 -487.43503 0.00000 -271.98002 0.00000 DYNA PRESS> 0.00000 -327.86184 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 -401.42436 235.68699 -637.11135 285.44666 DYNA PROP> 21.62053 -399.78650 243.36395 1.63786 58.20054 DYNA INTERN> 85.26139 109.96240 0.00000 36.34274 40.69861 DYNA EXTERN> -150.30564 -492.44591 0.00000 -266.62494 0.00000 DYNA PRESS> 0.00000 -38.80036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.42436 235.68699 -637.11135 285.44666 DYNA PROP> 21.62053 -398.66122 243.36395 2.76314 58.20054 DYNA INTERN> 85.26139 109.96240 0.00000 36.34274 40.69861 DYNA EXTERN> -150.30564 -492.44591 0.00000 -266.62494 0.00000 DYNA PRESS> 0.00000 -38.80036 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 -401.54834 240.28548 -641.83382 291.01602 DYNA PROP> 21.74065 -399.64390 247.54594 1.90444 447.22108 DYNA INTERN> 84.28140 119.86829 0.00000 38.01400 36.45328 DYNA EXTERN> -164.30659 -489.26418 0.00000 -266.88002 0.00000 DYNA PRESS> 0.00000 -298.14739 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 -402.31162 254.80658 -657.11820 308.60290 DYNA PROP> 20.71626 -399.86821 261.61028 2.44341 456.35609 DYNA INTERN> 72.09318 105.44642 0.00000 42.23594 34.99897 DYNA EXTERN> -150.16808 -491.01908 0.00000 -270.70555 0.00000 DYNA PRESS> 0.00000 -304.23739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31162 254.80658 -657.11820 308.60290 DYNA PROP> 20.71626 -400.52684 261.61028 1.78478 456.35609 DYNA INTERN> 72.09318 105.44642 0.00000 42.23594 34.99897 DYNA EXTERN> -150.16808 -491.01908 0.00000 -270.70555 0.00000 DYNA PRESS> 0.00000 -304.23739 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 -402.82715 260.01116 -662.83831 314.90630 DYNA PROP> 19.52960 -399.57862 266.04322 3.24853 399.69469 DYNA INTERN> 79.97237 103.15972 0.00000 37.49637 32.10289 DYNA EXTERN> -162.78986 -481.56834 0.00000 -271.21147 0.00000 DYNA PRESS> 0.00000 -266.46313 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 -402.49689 254.50390 -657.00079 308.23631 DYNA PROP> 20.47934 -399.90056 261.02950 2.59633 -57.51521 DYNA INTERN> 80.72880 114.88519 0.00000 38.96728 35.42475 DYNA EXTERN> -160.71461 -496.45716 0.00000 -269.83504 0.00000 DYNA PRESS> 0.00000 38.34348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49689 254.50390 -657.00079 308.23631 DYNA PROP> 20.47934 -402.87948 261.02950 -0.38259 -57.51521 DYNA INTERN> 80.72880 114.88519 0.00000 38.96728 35.42475 DYNA EXTERN> -160.71461 -496.45716 0.00000 -269.83504 0.00000 DYNA PRESS> 0.00000 38.34348 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 -402.13753 232.37233 -634.50987 281.43220 DYNA PROP> 20.36036 -399.70364 239.07867 2.43389 817.44272 DYNA INTERN> 80.67258 107.35505 0.00000 43.89393 36.47434 DYNA EXTERN> -159.11097 -472.09363 0.00000 -271.70115 0.00000 DYNA PRESS> 0.00000 -544.96181 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 -401.77561 243.51218 -645.28779 294.92396 DYNA PROP> 20.64467 -399.64812 250.41141 2.12749 46.90503 DYNA INTERN> 73.54360 104.14798 0.00000 34.41624 35.16530 DYNA EXTERN> -141.32184 -482.50361 0.00000 -268.73546 0.00000 DYNA PRESS> 0.00000 -31.27002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.98451 245.85829 -647.84280 297.76539 AVER PROP> 20.88368 -399.68590 252.75490 2.29861 239.00609 AVER INTERN> 80.13440 108.27260 0.00000 39.53518 36.46982 AVER EXTERN> -157.01292 -486.04055 0.00000 -269.20133 0.00000 AVER PRESS> 0.00000 -159.33739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 224.00000 0.42976 8.51412 8.81220 10.31167 FLUC PROP> 0.66204 0.11917 8.26574 0.45038 319.35785 FLUC INTERN> 6.47851 7.21838 0.00000 4.95786 4.33082 FLUC EXTERN> 6.10523 6.15281 0.00000 2.11781 0.00000 FLUC PRESS> 0.00000 212.90524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.50047619E-04 -2.50047619E-04 E AT STEP 0 : -399.56076 -399.56076 CORR. COEFFICIENT : -0.60569190 -0.60569190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77561 243.51218 -645.28779 294.92396 DYNA PROP> 20.64467 -399.64768 250.41141 2.12793 46.90503 DYNA INTERN> 73.54360 104.14798 0.00000 34.41624 35.16530 DYNA EXTERN> -141.32184 -482.50361 0.00000 -268.73546 0.00000 DYNA PRESS> 0.00000 -31.27002 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 -402.01304 240.99719 -643.01023 291.87799 DYNA PROP> 20.61057 -399.73556 247.53747 2.27748 773.46745 DYNA INTERN> 87.63338 113.38294 0.00000 44.37964 30.44145 DYNA EXTERN> -166.70800 -476.42024 0.00000 -275.71942 0.00000 DYNA PRESS> 0.00000 -515.64497 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 -401.70971 248.30519 -650.01490 300.72889 DYNA PROP> 21.02119 -399.55579 255.07450 2.15393 231.73572 DYNA INTERN> 83.07735 108.48670 0.00000 39.22501 33.46198 DYNA EXTERN> -148.97664 -498.73045 0.00000 -266.55886 0.00000 DYNA PRESS> 0.00000 -154.49048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.70971 248.30519 -650.01490 300.72889 DYNA PROP> 21.02119 -400.87092 255.07450 0.83879 231.73572 DYNA INTERN> 83.07735 108.48670 0.00000 39.22501 33.46198 DYNA EXTERN> -148.97664 -498.73045 0.00000 -266.55886 0.00000 DYNA PRESS> 0.00000 -154.49048 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 -402.51410 250.06832 -652.58242 302.86426 DYNA PROP> 19.82243 -399.49466 256.11173 3.01944 -149.02549 DYNA INTERN> 78.79464 98.04041 0.00000 40.25503 36.40510 DYNA EXTERN> -161.76616 -475.74854 0.00000 -268.56290 0.00000 DYNA PRESS> 0.00000 99.35033 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 -401.93120 247.15702 -649.08822 299.33831 DYNA PROP> 20.37965 -399.56673 253.60223 2.36447 232.65628 DYNA INTERN> 76.25619 102.33892 0.00000 43.28599 28.88186 DYNA EXTERN> -159.02654 -474.23588 0.00000 -266.58876 0.00000 DYNA PRESS> 0.00000 -155.10419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.93120 247.15702 -649.08822 299.33831 DYNA PROP> 20.37965 -398.24264 253.60223 3.68856 232.65628 DYNA INTERN> 76.25619 102.33892 0.00000 43.28599 28.88186 DYNA EXTERN> -159.02654 -474.23588 0.00000 -266.58876 0.00000 DYNA PRESS> 0.00000 -155.10419 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 -402.15968 244.00619 -646.16587 295.52226 DYNA PROP> 20.47662 -399.61792 250.61883 2.54176 179.89841 DYNA INTERN> 78.41487 108.26045 0.00000 48.93377 30.26653 DYNA EXTERN> -150.43180 -494.07444 0.00000 -267.53525 0.00000 DYNA PRESS> 0.00000 -119.93227 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 -401.75040 224.06974 -625.82014 271.37670 DYNA PROP> 21.81713 -399.75090 231.27650 1.99950 -56.68660 DYNA INTERN> 87.49901 121.00097 0.00000 30.80239 35.70926 DYNA EXTERN> -146.63341 -486.78643 0.00000 -267.41192 0.00000 DYNA PRESS> 0.00000 37.79107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75040 224.06974 -625.82014 271.37670 DYNA PROP> 21.81713 -400.37444 231.27650 1.37596 -56.68660 DYNA INTERN> 87.49901 121.00097 0.00000 30.80239 35.70926 DYNA EXTERN> -146.63341 -486.78643 0.00000 -267.41192 0.00000 DYNA PRESS> 0.00000 37.79107 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 -401.32309 253.92328 -655.24637 307.53311 DYNA PROP> 22.01388 -399.62207 261.30379 1.70102 740.75654 DYNA INTERN> 83.28776 94.24812 0.00000 36.57631 40.74925 DYNA EXTERN> -162.23242 -480.06789 0.00000 -267.80749 0.00000 DYNA PRESS> 0.00000 -493.83769 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 -401.44139 235.44408 -636.88547 285.15247 DYNA PROP> 21.35879 -399.71469 242.90233 1.72670 475.32496 DYNA INTERN> 77.04128 106.52844 0.00000 41.77721 31.59842 DYNA EXTERN> -151.84051 -471.60233 0.00000 -270.38797 0.00000 DYNA PRESS> 0.00000 -316.88331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.44139 235.44408 -636.88547 285.15247 DYNA PROP> 21.35879 -399.37062 242.90233 2.07076 475.32496 DYNA INTERN> 77.04128 106.52844 0.00000 41.77721 31.59842 DYNA EXTERN> -151.84051 -471.60233 0.00000 -270.38797 0.00000 DYNA PRESS> 0.00000 -316.88331 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 -401.41720 233.63088 -635.04808 282.95646 DYNA PROP> 21.79825 -399.81658 241.07230 1.60061 262.07025 DYNA INTERN> 75.87814 118.80194 0.00000 40.85731 37.35735 DYNA EXTERN> -159.38301 -479.23706 0.00000 -269.32275 0.00000 DYNA PRESS> 0.00000 -174.71350 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 -401.94599 240.99177 -642.93776 291.87142 DYNA PROP> 21.73287 -399.80582 248.05088 2.14017 109.22267 DYNA INTERN> 82.44241 110.44770 0.00000 40.13074 31.98415 DYNA EXTERN> -158.43135 -475.73263 0.00000 -273.77878 0.00000 DYNA PRESS> 0.00000 -72.81511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.90777 244.22527 -646.13304 295.78759 AVER PROP> 20.85211 -399.65593 250.98235 2.25183 260.67793 AVER INTERN> 79.17256 106.87691 0.00000 39.87083 34.58945 AVER EXTERN> -155.89923 -481.43672 0.00000 -269.30683 0.00000 AVER PRESS> 0.00000 -173.78529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 226.00000 0.36789 8.86786 9.09002 10.74010 FLUC PROP> 0.65959 0.07497 8.64700 0.39324 280.62742 FLUC INTERN> 6.19325 6.65361 0.00000 4.32112 4.35405 FLUC EXTERN> 6.93716 7.45516 0.00000 2.64176 0.00000 FLUC PRESS> 0.00000 187.08495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.99323462E-05 -4.99323462E-05 E AT STEP 0 : -399.63094 -399.63094 CORR. COEFFICIENT : -0.19225724 -0.19225724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.94599 240.99177 -642.93776 291.87142 DYNA PROP> 21.73287 -401.35892 248.05088 0.58707 109.22267 DYNA INTERN> 82.44241 110.44770 0.00000 40.13074 31.98415 DYNA EXTERN> -158.43135 -475.73263 0.00000 -273.77878 0.00000 DYNA PRESS> 0.00000 -72.81511 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 -402.31640 253.83049 -656.14689 307.42073 DYNA PROP> 21.00385 -399.68589 260.63079 2.63051 480.59341 DYNA INTERN> 86.65314 92.23791 0.00000 43.18641 28.58868 DYNA EXTERN> -153.20747 -480.89014 0.00000 -272.71543 0.00000 DYNA PRESS> 0.00000 -320.39561 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 -402.17596 243.39469 -645.57065 294.78166 DYNA PROP> 21.45672 -399.74835 250.41241 2.42760 387.47698 DYNA INTERN> 76.18045 111.54304 0.00000 39.56091 29.16905 DYNA EXTERN> -158.08874 -474.00946 0.00000 -269.92590 0.00000 DYNA PRESS> 0.00000 -258.31799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17596 243.39469 -645.57065 294.78166 DYNA PROP> 21.45672 -399.75129 250.41241 2.42466 387.47698 DYNA INTERN> 76.18045 111.54304 0.00000 39.56091 29.16905 DYNA EXTERN> -158.08874 -474.00946 0.00000 -269.92590 0.00000 DYNA PRESS> 0.00000 -258.31799 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 -402.18684 245.79468 -647.98152 297.68835 DYNA PROP> 21.20337 -399.43148 252.48468 2.75536 186.73109 DYNA INTERN> 83.40373 105.65105 0.00000 38.89212 35.30594 DYNA EXTERN> -165.27449 -478.82799 0.00000 -267.13189 0.00000 DYNA PRESS> 0.00000 -124.48740 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 -402.56283 252.01895 -654.58178 305.22673 DYNA PROP> 20.87916 -399.68869 258.72743 2.87414 126.00714 DYNA INTERN> 72.61548 111.21280 0.00000 38.42182 38.17521 DYNA EXTERN> -160.12288 -485.88089 0.00000 -269.00332 0.00000 DYNA PRESS> 0.00000 -84.00476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.56283 252.01895 -654.58178 305.22673 DYNA PROP> 20.87916 -401.67613 258.72743 0.88670 126.00714 DYNA INTERN> 72.61548 111.21280 0.00000 38.42182 38.17521 DYNA EXTERN> -160.12288 -485.88089 0.00000 -269.00332 0.00000 DYNA PRESS> 0.00000 -84.00476 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 -402.44753 252.65942 -655.10695 306.00242 DYNA PROP> 20.68391 -399.90729 259.45055 2.54024 349.91443 DYNA INTERN> 79.19698 109.20949 0.00000 36.38483 37.91290 DYNA EXTERN> -164.47395 -482.26457 0.00000 -271.07263 0.00000 DYNA PRESS> 0.00000 -233.27629 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 -402.10879 250.87733 -652.98612 303.84408 DYNA PROP> 21.24475 -399.77556 257.74528 2.33322 -172.47737 DYNA INTERN> 76.75995 113.80122 0.00000 29.46166 35.32402 DYNA EXTERN> -144.80657 -491.81831 0.00000 -271.70809 0.00000 DYNA PRESS> 0.00000 114.98491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10879 250.87733 -652.98612 303.84408 DYNA PROP> 21.24475 -399.69717 257.74528 2.41162 -172.47737 DYNA INTERN> 76.75995 113.80122 0.00000 29.46166 35.32402 DYNA EXTERN> -144.80657 -491.81831 0.00000 -271.70809 0.00000 DYNA PRESS> 0.00000 114.98491 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 -402.13764 250.49267 -652.63031 303.37821 DYNA PROP> 21.33029 -399.75846 257.40387 2.37918 474.48203 DYNA INTERN> 84.82023 108.92302 0.00000 32.03638 35.26086 DYNA EXTERN> -147.73603 -496.20795 0.00000 -269.72682 0.00000 DYNA PRESS> 0.00000 -316.32135 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 -401.60260 244.51225 -646.11486 296.13517 DYNA PROP> 21.65327 -399.63613 251.67196 1.96647 231.32873 DYNA INTERN> 85.84224 108.30243 0.00000 38.02963 30.89693 DYNA EXTERN> -151.65336 -486.87277 0.00000 -270.65996 0.00000 DYNA PRESS> 0.00000 -154.21915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.60260 244.51225 -646.11486 296.13517 DYNA PROP> 21.65327 -397.37854 251.67196 4.22406 231.32873 DYNA INTERN> 85.84224 108.30243 0.00000 38.02963 30.89693 DYNA EXTERN> -151.65336 -486.87277 0.00000 -270.65996 0.00000 DYNA PRESS> 0.00000 -154.21915 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 -402.45265 258.41925 -660.87191 312.97830 DYNA PROP> 20.27963 -399.55325 264.69800 2.89941 566.70384 DYNA INTERN> 78.73239 106.27406 0.00000 32.79940 32.49871 DYNA EXTERN> -151.44962 -489.68643 0.00000 -270.04042 0.00000 DYNA PRESS> 0.00000 -377.80256 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 -402.30608 246.70227 -649.00835 298.78755 DYNA PROP> 20.23360 -399.68296 253.19318 2.62312 919.13223 DYNA INTERN> 81.55686 103.60227 0.00000 39.56029 37.02579 DYNA EXTERN> -153.79003 -481.37739 0.00000 -275.58614 0.00000 DYNA PRESS> 0.00000 -612.75482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.02911 245.52728 -647.55640 297.36450 AVER PROP> 21.30049 -399.70439 252.49535 2.32473 234.81750 AVER INTERN> 82.22238 107.46843 0.00000 38.13308 33.60997 AVER EXTERN> -155.13398 -483.24424 0.00000 -270.61203 0.00000 AVER PRESS> 0.00000 -156.54500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 228.00000 0.36465 8.70681 8.93192 10.54505 FLUC PROP> 0.65575 0.10287 8.50961 0.38180 254.87000 FLUC INTERN> 6.27379 6.90941 0.00000 4.16029 4.16650 FLUC EXTERN> 7.37180 8.07404 0.00000 2.22856 0.00000 FLUC PRESS> 0.00000 169.91333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.84539128E-07 -4.84539128E-07 E AT STEP 0 : -399.70414 -399.70414 CORR. COEFFICIENT : -1.35972552E-03 -1.35972552E-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> 114000 228.00000 -402.30608 246.70227 -649.00835 298.78755 DYNA PROP> 20.23360 -396.72292 253.19318 5.58316 919.13223 DYNA INTERN> 81.55686 103.60227 0.00000 39.56029 37.02579 DYNA EXTERN> -153.79003 -481.37739 0.00000 -275.58614 0.00000 DYNA PRESS> 0.00000 -612.75482 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 -401.92447 237.32644 -639.25090 287.43224 DYNA PROP> 21.07143 -399.68665 244.22421 2.23781 587.25584 DYNA INTERN> 91.90066 103.60797 0.00000 40.13000 30.58337 DYNA EXTERN> -153.97912 -478.71524 0.00000 -272.77853 0.00000 DYNA PRESS> 0.00000 -391.50390 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 -402.32327 247.28844 -649.61171 299.49748 DYNA PROP> 19.96099 -399.72825 253.49680 2.59502 87.41558 DYNA INTERN> 71.58009 104.10102 0.00000 37.28639 33.79151 DYNA EXTERN> -149.31403 -468.53910 0.00000 -278.51758 0.00000 DYNA PRESS> 0.00000 -58.27706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.32327 247.28844 -649.61171 299.49748 DYNA PROP> 19.96099 -400.04716 253.49680 2.27611 87.41558 DYNA INTERN> 71.58009 104.10102 0.00000 37.28639 33.79151 DYNA EXTERN> -149.31403 -468.53910 0.00000 -278.51758 0.00000 DYNA PRESS> 0.00000 -58.27706 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 -402.39559 251.79117 -654.18676 304.95086 DYNA PROP> 19.89301 -399.72128 257.95436 2.67431 -9.06438 DYNA INTERN> 69.40279 105.90026 0.00000 41.64017 33.30838 DYNA EXTERN> -160.56595 -467.58441 0.00000 -276.28799 0.00000 DYNA PRESS> 0.00000 6.04292 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 -401.85812 239.66172 -641.51984 290.26056 DYNA PROP> 20.56437 -399.79467 246.34369 2.06346 -50.62179 DYNA INTERN> 78.83973 106.18357 0.00000 38.87793 34.00317 DYNA EXTERN> -152.68004 -472.66864 0.00000 -274.07556 0.00000 DYNA PRESS> 0.00000 33.74786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.85812 239.66172 -641.51984 290.26056 DYNA PROP> 20.56437 -401.96986 246.34369 -0.11173 -50.62179 DYNA INTERN> 78.83973 106.18357 0.00000 38.87793 34.00317 DYNA EXTERN> -152.68004 -472.66864 0.00000 -274.07556 0.00000 DYNA PRESS> 0.00000 33.74786 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 -401.86043 252.11837 -653.97880 305.34714 DYNA PROP> 20.73028 -399.76634 258.76767 2.09410 602.44551 DYNA INTERN> 84.21178 109.77412 0.00000 33.22958 29.09491 DYNA EXTERN> -144.71907 -494.84701 0.00000 -270.72311 0.00000 DYNA PRESS> 0.00000 -401.63034 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 -402.09707 239.83272 -641.92979 290.46766 DYNA PROP> 19.94144 -399.45109 246.03617 2.64598 747.44556 DYNA INTERN> 77.66543 106.02023 0.00000 41.53022 39.33281 DYNA EXTERN> -156.11394 -478.84914 0.00000 -271.51538 0.00000 DYNA PRESS> 0.00000 -498.29704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.09707 239.83272 -641.92979 290.46766 DYNA PROP> 19.94144 -401.07508 246.03617 1.02199 747.44556 DYNA INTERN> 77.66543 106.02023 0.00000 41.53022 39.33281 DYNA EXTERN> -156.11394 -478.84914 0.00000 -271.51538 0.00000 DYNA PRESS> 0.00000 -498.29704 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 -401.28830 238.82389 -640.11219 289.24585 DYNA PROP> 20.75718 -399.37071 245.65466 1.91759 242.91673 DYNA INTERN> 77.51946 100.23114 0.00000 54.91354 37.32952 DYNA EXTERN> -153.68729 -489.78060 0.00000 -266.63796 0.00000 DYNA PRESS> 0.00000 -161.94449 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 -401.47069 242.86916 -644.33985 294.14517 DYNA PROP> 20.76028 -399.22817 249.43421 2.24252 277.10169 DYNA INTERN> 86.62301 87.80655 0.00000 47.30159 37.52771 DYNA EXTERN> -160.40009 -474.84042 0.00000 -268.35821 0.00000 DYNA PRESS> 0.00000 -184.73446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.47069 242.86916 -644.33985 294.14517 DYNA PROP> 20.76028 -399.54367 249.43421 1.92702 277.10169 DYNA INTERN> 86.62301 87.80655 0.00000 47.30159 37.52771 DYNA EXTERN> -160.40009 -474.84042 0.00000 -268.35821 0.00000 DYNA PRESS> 0.00000 -184.73446 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 -401.82771 252.74801 -654.57573 306.10971 DYNA PROP> 20.68596 -399.51040 259.16041 2.31732 327.65431 DYNA INTERN> 83.12837 95.97646 0.00000 35.71479 34.00612 DYNA EXTERN> -148.08321 -487.19027 0.00000 -268.12797 0.00000 DYNA PRESS> 0.00000 -218.43621 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 -401.93458 241.60142 -643.53601 292.60979 DYNA PROP> 19.95014 -399.54619 247.86353 2.38839 294.31780 DYNA INTERN> 76.11379 104.26399 0.00000 40.78963 35.52435 DYNA EXTERN> -153.30634 -475.55683 0.00000 -271.36459 0.00000 DYNA PRESS> 0.00000 -196.21187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.80539 243.36758 -645.17297 294.74883 AVER PROP> 20.69163 -399.59738 249.99443 2.20801 255.04357 AVER INTERN> 79.76344 104.74119 0.00000 38.59087 34.42552 AVER EXTERN> -152.25069 -478.29231 0.00000 -272.15098 0.00000 AVER PRESS> 0.00000 -170.02905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 230.00000 0.39386 8.48648 8.71139 10.27819 FLUC PROP> 0.60200 0.19166 8.28556 0.37039 309.88748 FLUC INTERN> 6.60599 7.12400 0.00000 5.61127 4.11911 FLUC EXTERN> 7.81003 8.83456 0.00000 3.76304 0.00000 FLUC PRESS> 0.00000 206.59165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.00056576E-04 5.00056576E-04 E AT STEP 0 : -399.84765 -399.84765 CORR. COEFFICIENT : 0.75317763 0.75317763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.93458 241.60142 -643.53601 292.60979 DYNA PROP> 19.95014 -399.10636 247.86353 2.82823 294.31780 DYNA INTERN> 76.11379 104.26399 0.00000 40.78963 35.52435 DYNA EXTERN> -153.30634 -475.55683 0.00000 -271.36459 0.00000 DYNA PRESS> 0.00000 -196.21187 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 -401.61794 248.11891 -649.73685 300.50329 DYNA PROP> 21.17259 -399.62896 254.76570 1.98898 359.38038 DYNA INTERN> 84.23065 80.11017 0.00000 40.16788 39.32226 DYNA EXTERN> -153.58693 -469.34938 0.00000 -270.63149 0.00000 DYNA PRESS> 0.00000 -239.58692 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 -402.03797 240.47117 -642.50914 291.24091 DYNA PROP> 20.86872 -399.82182 247.01187 2.21615 152.90633 DYNA INTERN> 74.85879 96.60207 0.00000 41.97918 35.03010 DYNA EXTERN> -161.99301 -452.64047 0.00000 -276.34579 0.00000 DYNA PRESS> 0.00000 -101.93755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03797 240.47117 -642.50914 291.24091 DYNA PROP> 20.86872 -399.45839 247.01187 2.57957 152.90633 DYNA INTERN> 74.85879 96.60207 0.00000 41.97918 35.03010 DYNA EXTERN> -161.99301 -452.64047 0.00000 -276.34579 0.00000 DYNA PRESS> 0.00000 -101.93755 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 -401.37479 229.20109 -630.57588 277.59142 DYNA PROP> 21.64240 -399.66971 236.27994 1.70508 725.93015 DYNA INTERN> 87.38294 103.22666 0.00000 39.35352 37.07747 DYNA EXTERN> -157.56634 -466.27609 0.00000 -273.77404 0.00000 DYNA PRESS> 0.00000 -483.95343 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 -401.87294 248.14859 -650.02153 300.53923 DYNA PROP> 20.70265 -399.60697 254.87098 2.26597 554.51958 DYNA INTERN> 77.30277 99.38534 0.00000 30.69441 35.11968 DYNA EXTERN> -150.27932 -470.79082 0.00000 -271.45359 0.00000 DYNA PRESS> 0.00000 -369.67972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.87294 248.14859 -650.02153 300.53923 DYNA PROP> 20.70265 -400.06697 254.87098 1.80597 554.51958 DYNA INTERN> 77.30277 99.38534 0.00000 30.69441 35.11968 DYNA EXTERN> -150.27932 -470.79082 0.00000 -271.45359 0.00000 DYNA PRESS> 0.00000 -369.67972 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 -402.12353 257.66903 -659.79257 312.06969 DYNA PROP> 20.58975 -399.57124 264.18054 2.55229 645.91008 DYNA INTERN> 83.22412 97.16424 0.00000 34.24341 30.57983 DYNA EXTERN> -158.65544 -475.74452 0.00000 -270.60420 0.00000 DYNA PRESS> 0.00000 -430.60672 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 -401.30463 225.22814 -626.53277 272.77967 DYNA PROP> 21.46649 -399.49485 232.26359 1.80979 473.25896 DYNA INTERN> 84.97499 111.49280 0.00000 36.35314 48.36078 DYNA EXTERN> -159.35277 -477.60380 0.00000 -270.75791 0.00000 DYNA PRESS> 0.00000 -315.50597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30463 225.22814 -626.53277 272.77967 DYNA PROP> 21.46649 -398.75813 232.26359 2.54651 473.25896 DYNA INTERN> 84.97499 111.49280 0.00000 36.35314 48.36078 DYNA EXTERN> -159.35277 -477.60380 0.00000 -270.75791 0.00000 DYNA PRESS> 0.00000 -315.50597 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 -402.46508 237.87419 -640.33927 288.09563 DYNA PROP> 19.82710 -399.48020 243.81699 2.98488 -291.11962 DYNA INTERN> 75.64294 105.97895 0.00000 42.54604 31.39371 DYNA EXTERN> -156.94835 -467.48926 0.00000 -271.46329 0.00000 DYNA PRESS> 0.00000 194.07975 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 -402.03674 247.68217 -649.71891 299.97434 DYNA PROP> 20.54703 -399.48785 254.07736 2.54889 272.97025 DYNA INTERN> 79.56710 105.87077 0.00000 32.91415 27.71093 DYNA EXTERN> -142.37695 -485.04722 0.00000 -268.35768 0.00000 DYNA PRESS> 0.00000 -181.98016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03674 247.68217 -649.71891 299.97434 DYNA PROP> 20.54703 -399.24595 254.07736 2.79079 272.97025 DYNA INTERN> 79.56710 105.87077 0.00000 32.91415 27.71093 DYNA EXTERN> -142.37695 -485.04722 0.00000 -268.35768 0.00000 DYNA PRESS> 0.00000 -181.98016 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 -401.77760 241.93462 -643.71223 293.01333 DYNA PROP> 20.37104 -399.33856 248.47397 2.43905 236.66745 DYNA INTERN> 78.21909 109.08587 0.00000 38.77307 35.69166 DYNA EXTERN> -148.53257 -493.78963 0.00000 -263.15971 0.00000 DYNA PRESS> 0.00000 -157.77830 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 -401.30403 245.38737 -646.69140 297.19505 DYNA PROP> 21.34422 -399.29437 252.40465 2.00967 78.90163 DYNA INTERN> 80.03279 115.15728 0.00000 30.07862 33.10067 DYNA EXTERN> -147.50363 -494.22964 0.00000 -263.32749 0.00000 DYNA PRESS> 0.00000 -52.60109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.77235 241.92323 -643.69558 292.99954 AVER PROP> 20.82980 -399.55544 248.57610 2.21691 255.57915 AVER INTERN> 79.52170 104.91696 0.00000 36.22744 35.17187 AVER EXTERN> -156.95981 -472.20838 0.00000 -270.36535 0.00000 AVER PRESS> 0.00000 -170.38610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 232.00000 0.33982 8.85244 9.03441 10.72142 FLUC PROP> 0.56389 0.13771 8.67309 0.34656 273.96839 FLUC INTERN> 6.44007 7.63716 0.00000 4.66670 4.35911 FLUC EXTERN> 6.81343 9.14491 0.00000 3.46621 0.00000 FLUC PRESS> 0.00000 182.64559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.66677742E-04 3.66677742E-04 E AT STEP 0 : -399.73896 -399.73896 CORR. COEFFICIENT : 0.76862323 0.76862323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30403 245.38737 -646.69140 297.19505 DYNA PROP> 21.34422 -398.98732 252.40465 2.31671 78.90163 DYNA INTERN> 80.03279 115.15728 0.00000 30.07862 33.10067 DYNA EXTERN> -147.50363 -494.22964 0.00000 -263.32749 0.00000 DYNA PRESS> 0.00000 -52.60109 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 -402.10992 250.51654 -652.62646 303.40711 DYNA PROP> 20.20841 -399.53562 257.03918 2.57430 273.96144 DYNA INTERN> 71.71651 108.88030 0.00000 31.70968 32.63028 DYNA EXTERN> -142.54253 -485.68160 0.00000 -269.33909 0.00000 DYNA PRESS> 0.00000 -182.64096 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 -401.41148 246.06691 -647.47838 298.01805 DYNA PROP> 21.68693 -399.69354 253.30523 1.71794 123.02960 DYNA INTERN> 80.54898 112.73305 0.00000 36.49944 29.84908 DYNA EXTERN> -157.16097 -475.69700 0.00000 -274.25096 0.00000 DYNA PRESS> 0.00000 -82.01973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.41148 246.06691 -647.47838 298.01805 DYNA PROP> 21.68693 -399.51844 253.30523 1.89303 123.02960 DYNA INTERN> 80.54898 112.73305 0.00000 36.49944 29.84908 DYNA EXTERN> -157.16097 -475.69700 0.00000 -274.25096 0.00000 DYNA PRESS> 0.00000 -82.01973 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 -402.43551 250.33084 -652.76636 303.18222 DYNA PROP> 20.44487 -399.71160 256.76553 2.72392 500.56752 DYNA INTERN> 83.61594 102.93525 0.00000 28.69495 35.31357 DYNA EXTERN> -147.58833 -481.99105 0.00000 -273.74668 0.00000 DYNA PRESS> 0.00000 -333.71168 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 -401.61664 238.45266 -640.06929 288.79623 DYNA PROP> 21.56875 -399.85076 245.71229 1.76588 89.41857 DYNA INTERN> 80.46414 116.35210 0.00000 30.37853 29.95851 DYNA EXTERN> -152.05970 -468.96145 0.00000 -276.20142 0.00000 DYNA PRESS> 0.00000 -59.61238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61664 238.45266 -640.06929 288.79623 DYNA PROP> 21.56875 -398.09846 245.71229 3.51818 89.41857 DYNA INTERN> 80.46414 116.35210 0.00000 30.37853 29.95851 DYNA EXTERN> -152.05970 -468.96145 0.00000 -276.20142 0.00000 DYNA PRESS> 0.00000 -59.61238 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 -402.31614 246.78651 -649.10265 298.88958 DYNA PROP> 20.40262 -399.78659 253.35629 2.52955 275.81742 DYNA INTERN> 73.34017 108.85605 0.00000 39.64263 33.62024 DYNA EXTERN> -157.70906 -469.88384 0.00000 -276.96885 0.00000 DYNA PRESS> 0.00000 -183.87828 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 -401.81003 225.02417 -626.83421 272.53265 DYNA PROP> 21.30080 -399.76957 232.21126 2.04046 280.92105 DYNA INTERN> 85.29533 110.95223 0.00000 38.21069 43.52204 DYNA EXTERN> -155.71187 -468.83472 0.00000 -280.26791 0.00000 DYNA PRESS> 0.00000 -187.28070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.81003 225.02417 -626.83421 272.53265 DYNA PROP> 21.30080 -399.67871 232.21126 2.13132 280.92105 DYNA INTERN> 85.29533 110.95223 0.00000 38.21069 43.52204 DYNA EXTERN> -155.71187 -468.83472 0.00000 -280.26791 0.00000 DYNA PRESS> 0.00000 -187.28070 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 -401.67626 224.93016 -626.60642 272.41878 DYNA PROP> 22.27108 -399.72169 232.22466 1.95457 613.91805 DYNA INTERN> 92.14706 104.98144 0.00000 43.92123 31.87250 DYNA EXTERN> -150.44982 -467.87485 0.00000 -281.20398 0.00000 DYNA PRESS> 0.00000 -409.27870 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 -402.07775 245.73555 -647.81330 297.61674 DYNA PROP> 21.08223 -399.57396 252.59308 2.50379 269.59539 DYNA INTERN> 78.02540 99.58030 0.00000 34.79776 35.37809 DYNA EXTERN> -146.32669 -473.14629 0.00000 -276.12187 0.00000 DYNA PRESS> 0.00000 -179.73026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07775 245.73555 -647.81330 297.61674 DYNA PROP> 21.08223 -398.40744 252.59308 3.67032 269.59539 DYNA INTERN> 78.02540 99.58030 0.00000 34.79776 35.37809 DYNA EXTERN> -146.32669 -473.14629 0.00000 -276.12187 0.00000 DYNA PRESS> 0.00000 -179.73026 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 -401.97240 245.95991 -647.93231 297.88847 DYNA PROP> 21.41124 -399.55668 253.06113 2.41571 -223.18259 DYNA INTERN> 74.34384 114.29664 0.00000 37.07778 33.62833 DYNA EXTERN> -144.31896 -490.40551 0.00000 -272.55443 0.00000 DYNA PRESS> 0.00000 148.78840 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 -402.59471 259.69902 -662.29373 314.52826 DYNA PROP> 20.50891 -399.56523 266.40537 3.02948 205.72685 DYNA INTERN> 73.73985 107.80529 0.00000 31.55310 33.68603 DYNA EXTERN> -154.84460 -478.52349 0.00000 -275.70993 0.00000 DYNA PRESS> 0.00000 -137.15123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.95291 244.13007 -646.08297 295.67229 AVER PROP> 21.04582 -399.65719 251.01578 2.29571 257.12899 AVER INTERN> 81.11912 108.24154 0.00000 34.55022 33.89052 AVER EXTERN> -152.03049 -476.94319 0.00000 -274.91070 0.00000 AVER PRESS> 0.00000 -171.41933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 234.00000 0.37882 8.24258 8.44936 9.98281 FLUC PROP> 0.62652 0.14639 8.00694 0.38680 309.49140 FLUC INTERN> 6.29951 6.82864 0.00000 3.92767 4.08691 FLUC EXTERN> 6.69830 7.13006 0.00000 4.24003 0.00000 FLUC PRESS> 0.00000 206.32760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.25947390E-05 -6.25947390E-05 E AT STEP 0 : -399.62586 -399.62586 CORR. COEFFICIENT : -0.12343562 -0.12343562 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.59471 259.69902 -662.29373 314.52826 DYNA PROP> 20.50891 -400.55279 266.40537 2.04192 205.72685 DYNA INTERN> 73.73985 107.80529 0.00000 31.55310 33.68603 DYNA EXTERN> -154.84460 -478.52349 0.00000 -275.70993 0.00000 DYNA PRESS> 0.00000 -137.15123 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 -402.38673 254.79783 -657.18455 308.59230 DYNA PROP> 20.61209 -399.44689 261.58825 2.93984 62.80056 DYNA INTERN> 76.80776 104.50318 0.00000 28.03350 39.95730 DYNA EXTERN> -158.91314 -476.84774 0.00000 -270.72542 0.00000 DYNA PRESS> 0.00000 -41.86704 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 -402.06322 253.28816 -655.35138 306.76390 DYNA PROP> 21.68579 -399.54513 260.37566 2.51809 411.45935 DYNA INTERN> 83.93767 94.91993 0.00000 36.76213 31.56520 DYNA EXTERN> -152.30294 -480.39926 0.00000 -269.83412 0.00000 DYNA PRESS> 0.00000 -274.30623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.06322 253.28816 -655.35138 306.76390 DYNA PROP> 21.68579 -402.66462 260.37566 -0.60140 411.45935 DYNA INTERN> 83.93767 94.91993 0.00000 36.76213 31.56520 DYNA EXTERN> -152.30294 -480.39926 0.00000 -269.83412 0.00000 DYNA PRESS> 0.00000 -274.30623 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 -402.19633 245.90036 -648.09669 297.81634 DYNA PROP> 21.16113 -399.67703 253.35714 2.51930 684.62347 DYNA INTERN> 85.86264 114.07312 0.00000 29.44367 32.98217 DYNA EXTERN> -159.28156 -475.49840 0.00000 -275.67834 0.00000 DYNA PRESS> 0.00000 -456.41564 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 -402.55896 243.31096 -645.86992 294.68026 DYNA PROP> 20.72923 -399.64850 250.19910 2.91046 237.04480 DYNA INTERN> 80.54251 107.32798 0.00000 37.29572 37.31126 DYNA EXTERN> -156.44928 -479.02290 0.00000 -272.87522 0.00000 DYNA PRESS> 0.00000 -158.02987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.55896 243.31096 -645.86992 294.68026 DYNA PROP> 20.72923 -402.21429 250.19910 0.34467 237.04480 DYNA INTERN> 80.54251 107.32798 0.00000 37.29572 37.31126 DYNA EXTERN> -156.44928 -479.02290 0.00000 -272.87522 0.00000 DYNA PRESS> 0.00000 -158.02987 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 -402.02236 232.40914 -634.43150 281.47677 DYNA PROP> 21.58658 -399.57079 239.59154 2.45157 157.93330 DYNA INTERN> 85.81311 110.44255 0.00000 28.05893 36.03072 DYNA EXTERN> -133.74229 -487.94872 0.00000 -273.08580 0.00000 DYNA PRESS> 0.00000 -105.28886 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 -402.26607 253.47044 -655.73651 306.98467 DYNA PROP> 20.47276 -399.65970 260.26375 2.60637 -3.13789 DYNA INTERN> 75.50498 104.47454 0.00000 35.57091 39.03406 DYNA EXTERN> -156.31544 -481.31187 0.00000 -272.69369 0.00000 DYNA PRESS> 0.00000 2.09193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.26607 253.47044 -655.73651 306.98467 DYNA PROP> 20.47276 -401.71089 260.26375 0.55518 -3.13789 DYNA INTERN> 75.50498 104.47454 0.00000 35.57091 39.03406 DYNA EXTERN> -156.31544 -481.31187 0.00000 -272.69369 0.00000 DYNA PRESS> 0.00000 2.09193 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 -402.29079 240.24532 -642.53611 290.96738 DYNA PROP> 20.83470 -399.69120 247.27128 2.59959 331.06541 DYNA INTERN> 81.70227 108.67588 0.00000 38.36989 36.18311 DYNA EXTERN> -153.59553 -483.99490 0.00000 -269.87683 0.00000 DYNA PRESS> 0.00000 -220.71028 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 -401.52915 237.95279 -639.48194 288.19083 DYNA PROP> 22.03167 -399.57229 245.39255 1.95686 538.24838 DYNA INTERN> 92.14081 104.06759 0.00000 37.19956 31.42824 DYNA EXTERN> -155.53948 -476.90926 0.00000 -271.86940 0.00000 DYNA PRESS> 0.00000 -358.83225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.52915 237.95279 -639.48194 288.19083 DYNA PROP> 22.03167 -400.93161 245.39255 0.59754 538.24838 DYNA INTERN> 92.14081 104.06759 0.00000 37.19956 31.42824 DYNA EXTERN> -155.53948 -476.90926 0.00000 -271.86940 0.00000 DYNA PRESS> 0.00000 -358.83225 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 -401.32290 232.14947 -633.47237 281.16229 DYNA PROP> 22.58009 -399.52116 239.93846 1.80174 110.50137 DYNA INTERN> 88.17118 118.75826 0.00000 33.17313 39.43151 DYNA EXTERN> -160.93249 -481.21829 0.00000 -270.85567 0.00000 DYNA PRESS> 0.00000 -73.66758 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 -401.25637 232.53442 -633.79080 281.62851 DYNA PROP> 22.57178 -399.49826 240.43849 1.75811 240.42026 DYNA INTERN> 90.05036 109.74814 0.00000 37.64029 33.47869 DYNA EXTERN> -157.94814 -475.99231 0.00000 -270.76781 0.00000 DYNA PRESS> 0.00000 -160.28018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.99952 243.57623 -645.57575 295.00153 AVER PROP> 21.62371 -399.58443 250.82249 2.41509 242.60519 AVER INTERN> 84.74061 108.87977 0.00000 34.89128 33.99774 AVER EXTERN> -154.56185 -481.39898 0.00000 -272.12432 0.00000 AVER PRESS> 0.00000 -161.73680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 236.00000 0.38789 8.37391 8.63312 10.14186 FLUC PROP> 0.66650 0.08869 8.13808 0.41225 258.73672 FLUC INTERN> 6.54088 6.84663 0.00000 5.16956 3.98018 FLUC EXTERN> 6.73393 5.70731 0.00000 2.07688 0.00000 FLUC PRESS> 0.00000 172.49115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.79823326E-05 -4.79823326E-05 E AT STEP 0 : -399.56042 -399.56042 CORR. COEFFICIENT : -0.15618440 -0.15618440 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.25637 232.53442 -633.79080 281.62851 DYNA PROP> 22.57178 -397.27058 240.43849 3.98579 240.42026 DYNA INTERN> 90.05036 109.74814 0.00000 37.64029 33.47869 DYNA EXTERN> -157.94814 -475.99231 0.00000 -270.76781 0.00000 DYNA PRESS> 0.00000 -160.28018 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 -401.88941 243.46164 -645.35105 294.86274 DYNA PROP> 21.83205 -399.31596 250.65254 2.57346 130.10577 DYNA INTERN> 89.65788 110.85855 0.00000 30.23495 35.57421 DYNA EXTERN> -167.31764 -472.80593 0.00000 -271.55307 0.00000 DYNA PRESS> 0.00000 -86.73718 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 -401.45554 234.26268 -635.71822 283.72164 DYNA PROP> 22.33587 -399.23865 241.65702 2.21689 -335.47103 DYNA INTERN> 85.71715 116.08771 0.00000 30.51384 36.06100 DYNA EXTERN> -156.02569 -476.61972 0.00000 -271.45251 0.00000 DYNA PRESS> 0.00000 223.64735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.45554 234.26268 -635.71822 283.72164 DYNA PROP> 22.33587 -398.51795 241.65702 2.93760 -335.47103 DYNA INTERN> 85.71715 116.08771 0.00000 30.51384 36.06100 DYNA EXTERN> -156.02569 -476.61972 0.00000 -271.45251 0.00000 DYNA PRESS> 0.00000 223.64735 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 -401.18693 246.08059 -647.26752 298.03462 DYNA PROP> 21.51131 -399.32612 253.44379 1.86081 322.73270 DYNA INTERN> 79.29888 114.36431 0.00000 30.54733 34.16654 DYNA EXTERN> -152.61483 -480.75908 0.00000 -272.27067 0.00000 DYNA PRESS> 0.00000 -215.15513 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 -401.09879 242.56971 -643.66850 293.78250 DYNA PROP> 21.72551 -399.42045 250.11884 1.67834 1152.77188 DYNA INTERN> 99.67657 107.41058 0.00000 36.84141 24.51132 DYNA EXTERN> -162.59944 -477.20928 0.00000 -272.29965 0.00000 DYNA PRESS> 0.00000 -768.51459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.09879 242.56971 -643.66850 293.78250 DYNA PROP> 21.72551 -398.22264 250.11884 2.87616 1152.77188 DYNA INTERN> 99.67657 107.41058 0.00000 36.84141 24.51132 DYNA EXTERN> -162.59944 -477.20928 0.00000 -272.29965 0.00000 DYNA PRESS> 0.00000 -768.51459 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 -400.93560 224.20306 -625.13866 271.53818 DYNA PROP> 22.42614 -399.55856 232.00895 1.37704 521.28327 DYNA INTERN> 81.02887 127.08137 0.00000 29.91868 39.27909 DYNA EXTERN> -157.02396 -472.38634 0.00000 -273.03638 0.00000 DYNA PRESS> 0.00000 -347.52218 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 -401.77404 246.72815 -648.50219 298.81890 DYNA PROP> 21.50551 -399.66583 253.75519 2.10821 403.80098 DYNA INTERN> 87.84651 102.66721 0.00000 41.84359 32.31074 DYNA EXTERN> -162.14284 -472.08923 0.00000 -278.93818 0.00000 DYNA PRESS> 0.00000 -269.20066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77404 246.72815 -648.50219 298.81890 DYNA PROP> 21.50551 -400.02506 253.75519 1.74898 403.80098 DYNA INTERN> 87.84651 102.66721 0.00000 41.84359 32.31074 DYNA EXTERN> -162.14284 -472.08923 0.00000 -278.93818 0.00000 DYNA PRESS> 0.00000 -269.20066 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 -401.77294 248.08147 -649.85441 300.45794 DYNA PROP> 21.75911 -399.79792 255.36742 1.97502 218.65250 DYNA INTERN> 84.91735 110.05926 0.00000 29.51985 29.13924 DYNA EXTERN> -158.26465 -469.92299 0.00000 -275.30247 0.00000 DYNA PRESS> 0.00000 -145.76833 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 -401.72934 242.99084 -644.72018 294.29255 DYNA PROP> 22.00411 -399.59714 250.43636 2.13220 501.49303 DYNA INTERN> 83.34826 106.74985 0.00000 34.43791 33.44913 DYNA EXTERN> -153.32517 -475.53015 0.00000 -273.85001 0.00000 DYNA PRESS> 0.00000 -334.32869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.72934 242.99084 -644.72018 294.29255 DYNA PROP> 22.00411 -396.82268 250.43636 4.90666 501.49303 DYNA INTERN> 83.34826 106.74985 0.00000 34.43791 33.44913 DYNA EXTERN> -153.32517 -475.53015 0.00000 -273.85001 0.00000 DYNA PRESS> 0.00000 -334.32869 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 -401.67625 241.54846 -643.22471 292.54564 DYNA PROP> 21.52535 -399.48988 248.98821 2.18637 355.61512 DYNA INTERN> 85.16566 114.37472 0.00000 40.87366 33.18331 DYNA EXTERN> -154.03874 -490.50251 0.00000 -272.28081 0.00000 DYNA PRESS> 0.00000 -237.07674 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 -402.20074 253.02492 -655.22566 306.44508 DYNA PROP> 20.28462 -399.50884 259.71306 2.69190 -363.14150 DYNA INTERN> 64.70049 103.07538 0.00000 42.66155 42.97317 DYNA EXTERN> -143.82804 -491.92395 0.00000 -272.88426 0.00000 DYNA PRESS> 0.00000 242.09434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.83923 245.78005 -647.61928 297.67063 AVER PROP> 21.36791 -399.47497 252.87124 2.36426 267.30480 AVER INTERN> 83.67042 108.42940 0.00000 34.08734 33.16824 AVER EXTERN> -154.00243 -479.83310 0.00000 -273.13914 0.00000 AVER PRESS> 0.00000 -178.20320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 238.00000 0.42734 8.52672 8.80771 10.32693 FLUC PROP> 0.70003 0.16020 8.25716 0.43868 294.05531 FLUC INTERN> 6.72107 7.39196 0.00000 4.38081 3.89479 FLUC EXTERN> 6.68609 6.00509 0.00000 2.20811 0.00000 FLUC PRESS> 0.00000 196.03687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.42055964E-04 -3.42055964E-04 E AT STEP 0 : -399.30377 -399.30377 CORR. COEFFICIENT : -0.61637793 -0.61637793 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.20074 253.02492 -655.22566 306.44508 DYNA PROP> 20.28462 -399.20374 259.71306 2.99700 -363.14150 DYNA INTERN> 64.70049 103.07538 0.00000 42.66155 42.97317 DYNA EXTERN> -143.82804 -491.92395 0.00000 -272.88426 0.00000 DYNA PRESS> 0.00000 242.09434 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 -402.16908 249.30803 -651.47712 301.94346 DYNA PROP> 21.12108 -399.46955 256.16027 2.69954 114.90078 DYNA INTERN> 73.00154 110.08788 0.00000 34.97585 34.43982 DYNA EXTERN> -146.93933 -487.21927 0.00000 -269.82360 0.00000 DYNA PRESS> 0.00000 -76.60052 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 -401.55558 232.10472 -633.66030 281.10808 DYNA PROP> 21.36187 -399.37568 239.15153 2.17990 222.87130 DYNA INTERN> 78.82738 116.38017 0.00000 32.12294 33.08837 DYNA EXTERN> -148.56015 -475.74161 0.00000 -269.77740 0.00000 DYNA PRESS> 0.00000 -148.58086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.55558 232.10472 -633.66030 281.10808 DYNA PROP> 21.36187 -400.22416 239.15153 1.33142 222.87130 DYNA INTERN> 78.82738 116.38017 0.00000 32.12294 33.08837 DYNA EXTERN> -148.56015 -475.74161 0.00000 -269.77740 0.00000 DYNA PRESS> 0.00000 -148.58086 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 -401.47860 253.27935 -654.75795 306.75323 DYNA PROP> 21.64107 -399.49682 260.60752 1.98178 89.85097 DYNA INTERN> 78.20801 94.51161 0.00000 37.84658 36.53606 DYNA EXTERN> -145.80091 -483.51876 0.00000 -272.54055 0.00000 DYNA PRESS> 0.00000 -59.90065 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 -402.31261 241.21432 -643.52693 292.14095 DYNA PROP> 20.80651 -399.54576 247.92542 2.76685 514.63345 DYNA INTERN> 87.78862 105.16052 0.00000 29.31919 34.08663 DYNA EXTERN> -147.43924 -473.26798 0.00000 -279.17466 0.00000 DYNA PRESS> 0.00000 -343.08896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31261 241.21432 -643.52693 292.14095 DYNA PROP> 20.80651 -398.81239 247.92542 3.50022 514.63345 DYNA INTERN> 87.78862 105.16052 0.00000 29.31919 34.08663 DYNA EXTERN> -147.43924 -473.26798 0.00000 -279.17466 0.00000 DYNA PRESS> 0.00000 -343.08896 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 -402.02754 245.35902 -647.38656 297.16071 DYNA PROP> 20.96556 -399.63853 252.23428 2.38900 -47.08284 DYNA INTERN> 80.66084 106.73272 0.00000 32.09133 31.24219 DYNA EXTERN> -159.71795 -458.66489 0.00000 -279.73080 0.00000 DYNA PRESS> 0.00000 31.38856 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 -402.15388 245.60554 -647.75942 297.45928 DYNA PROP> 20.60256 -399.58708 252.29637 2.56680 720.21005 DYNA INTERN> 81.46409 117.13739 0.00000 36.38950 30.43063 DYNA EXTERN> -164.17364 -473.88862 0.00000 -275.11877 0.00000 DYNA PRESS> 0.00000 -480.14003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15388 245.60554 -647.75942 297.45928 DYNA PROP> 20.60256 -400.08354 252.29637 2.07035 720.21005 DYNA INTERN> 81.46409 117.13739 0.00000 36.38950 30.43063 DYNA EXTERN> -164.17364 -473.88862 0.00000 -275.11877 0.00000 DYNA PRESS> 0.00000 -480.14003 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 -401.64197 221.83678 -623.47875 268.67231 DYNA PROP> 21.66828 -399.57381 228.98019 2.06816 111.11941 DYNA INTERN> 80.34775 118.28214 0.00000 35.82016 44.73150 DYNA EXTERN> -152.61839 -475.40248 0.00000 -274.63943 0.00000 DYNA PRESS> 0.00000 -74.07961 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 -401.93192 240.69215 -642.62408 291.50855 DYNA PROP> 21.02506 -399.58229 247.56506 2.34964 218.28830 DYNA INTERN> 78.46188 113.64534 0.00000 34.13336 32.58211 DYNA EXTERN> -160.56938 -463.30557 0.00000 -277.57181 0.00000 DYNA PRESS> 0.00000 -145.52554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.93192 240.69215 -642.62408 291.50855 DYNA PROP> 21.02506 -399.71630 247.56506 2.21562 218.28830 DYNA INTERN> 78.46188 113.64534 0.00000 34.13336 32.58211 DYNA EXTERN> -160.56938 -463.30557 0.00000 -277.57181 0.00000 DYNA PRESS> 0.00000 -145.52554 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 -401.72327 242.84034 -644.56361 294.11027 DYNA PROP> 21.04305 -399.71525 249.83909 2.00802 253.81045 DYNA INTERN> 81.34644 114.55342 0.00000 35.04719 37.37284 DYNA EXTERN> -147.23885 -490.05506 0.00000 -275.58959 0.00000 DYNA PRESS> 0.00000 -169.20697 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 -402.35276 251.08708 -653.43984 304.09812 DYNA PROP> 19.97908 -399.48945 257.38547 2.86331 200.31614 DYNA INTERN> 78.84959 101.97353 0.00000 42.23556 31.47941 DYNA EXTERN> -159.10482 -476.94344 0.00000 -271.92967 0.00000 DYNA PRESS> 0.00000 -133.54409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.86070 243.03780 -644.89850 294.34942 AVER PROP> 21.21179 -399.54249 249.99432 2.31820 254.94834 AVER INTERN> 83.06095 108.88082 0.00000 34.33626 34.02606 AVER EXTERN> -151.99400 -478.23122 0.00000 -274.97737 0.00000 AVER PRESS> 0.00000 -169.96556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 240.00000 0.37486 8.90612 9.13551 10.78643 FLUC PROP> 0.63553 0.09657 8.68417 0.40032 267.23755 FLUC INTERN> 6.66121 7.39580 0.00000 4.55292 3.91517 FLUC EXTERN> 6.52327 10.48582 0.00000 3.31206 0.00000 FLUC PRESS> 0.00000 178.15837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24880969E-04 -2.24880969E-04 E AT STEP 0 : -399.42994 -399.42994 CORR. COEFFICIENT : -0.67226675 -0.67226675 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.35276 251.08708 -653.43984 304.09812 DYNA PROP> 19.97908 -401.94441 257.38547 0.40835 200.31614 DYNA INTERN> 78.84959 101.97353 0.00000 42.23556 31.47941 DYNA EXTERN> -159.10482 -476.94344 0.00000 -271.92967 0.00000 DYNA PRESS> 0.00000 -133.54409 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 -402.21277 267.17800 -669.39077 323.58625 DYNA PROP> 20.13279 -399.35263 273.71628 2.86014 327.24003 DYNA INTERN> 76.97750 106.30673 0.00000 28.40612 30.75624 DYNA EXTERN> -152.87933 -487.81993 0.00000 -271.13809 0.00000 DYNA PRESS> 0.00000 -218.16002 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 -402.53610 260.42065 -662.95675 315.40224 DYNA PROP> 20.02853 -399.36263 266.62652 3.17347 191.75148 DYNA INTERN> 78.52522 97.21687 0.00000 47.98063 32.08832 DYNA EXTERN> -152.62482 -495.50383 0.00000 -270.63914 0.00000 DYNA PRESS> 0.00000 -127.83432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.53610 260.42065 -662.95675 315.40224 DYNA PROP> 20.02853 -399.70734 266.62652 2.82876 191.75148 DYNA INTERN> 78.52522 97.21687 0.00000 47.98063 32.08832 DYNA EXTERN> -152.62482 -495.50383 0.00000 -270.63914 0.00000 DYNA PRESS> 0.00000 -127.83432 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 -402.11633 251.03812 -653.15444 304.03881 DYNA PROP> 21.13147 -399.44416 257.87835 2.67216 -107.17410 DYNA INTERN> 86.76228 103.12527 0.00000 38.78235 35.52380 DYNA EXTERN> -146.66332 -502.16494 0.00000 -268.51987 0.00000 DYNA PRESS> 0.00000 71.44940 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 -401.58416 243.28328 -644.86744 294.64672 DYNA PROP> 21.26166 -399.45835 250.44656 2.12581 180.09964 DYNA INTERN> 75.47220 126.45238 0.00000 41.24933 35.51687 DYNA EXTERN> -172.07573 -482.73499 0.00000 -268.74749 0.00000 DYNA PRESS> 0.00000 -120.06643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.58416 243.28328 -644.86744 294.64672 DYNA PROP> 21.26166 -400.18733 250.44656 1.39683 180.09964 DYNA INTERN> 75.47220 126.45238 0.00000 41.24933 35.51687 DYNA EXTERN> -172.07573 -482.73499 0.00000 -268.74749 0.00000 DYNA PRESS> 0.00000 -120.06643 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 -401.85787 245.71681 -647.57469 297.59404 DYNA PROP> 21.27936 -399.48318 252.69706 2.37469 316.30489 DYNA INTERN> 87.84016 101.95823 0.00000 44.88543 35.13787 DYNA EXTERN> -157.31876 -490.61707 0.00000 -269.46055 0.00000 DYNA PRESS> 0.00000 -210.86992 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 -402.42320 249.76425 -652.18745 302.49601 DYNA PROP> 20.62420 -399.49339 256.36885 2.92981 410.01916 DYNA INTERN> 75.98055 107.42495 0.00000 40.18730 33.75546 DYNA EXTERN> -148.45377 -489.76709 0.00000 -271.31485 0.00000 DYNA PRESS> 0.00000 -273.34611 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> 120600 241.20000 -402.42320 249.76425 -652.18745 302.49601 DYNA PROP> 20.62420 -400.12223 256.36885 2.30097 410.01916 DYNA INTERN> 75.98055 107.42495 0.00000 40.18730 33.75546 DYNA EXTERN> -148.45377 -489.76709 0.00000 -271.31485 0.00000 DYNA PRESS> 0.00000 -273.34611 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 -402.43868 251.98392 -654.42260 305.18430 DYNA PROP> 20.70108 -399.61497 258.59426 2.82371 835.29700 DYNA INTERN> 87.51422 93.60727 0.00000 33.55414 37.23154 DYNA EXTERN> -151.61517 -481.46433 0.00000 -273.25028 0.00000 DYNA PRESS> 0.00000 -556.86466 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 -402.41678 251.87572 -654.29250 305.05326 DYNA PROP> 20.54889 -399.52245 258.41258 2.89433 427.41606 DYNA INTERN> 77.58281 105.62554 0.00000 38.04649 31.58804 DYNA EXTERN> -157.59673 -472.85865 0.00000 -276.67999 0.00000 DYNA PRESS> 0.00000 -284.94404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.41678 251.87572 -654.29250 305.05326 DYNA PROP> 20.54889 -401.39234 258.41258 1.02443 427.41606 DYNA INTERN> 77.58281 105.62554 0.00000 38.04649 31.58804 DYNA EXTERN> -157.59673 -472.85865 0.00000 -276.67999 0.00000 DYNA PRESS> 0.00000 -284.94404 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 -402.01601 242.82898 -644.84500 294.09652 DYNA PROP> 21.30521 -399.70224 250.06271 2.31377 -97.39981 DYNA INTERN> 83.71489 109.79729 0.00000 34.36960 33.74570 DYNA EXTERN> -155.87474 -474.18743 0.00000 -276.41030 0.00000 DYNA PRESS> 0.00000 64.93321 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 -402.12658 252.04053 -654.16711 305.25286 DYNA PROP> 21.78479 -399.60525 259.44591 2.52133 -13.38983 DYNA INTERN> 86.59421 101.47160 0.00000 27.04383 34.92083 DYNA EXTERN> -146.58344 -479.62029 0.00000 -277.99385 0.00000 DYNA PRESS> 0.00000 8.92655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.86498 245.73422 -647.59920 297.61512 AVER PROP> 21.21337 -399.52405 252.75794 2.34093 232.77430 AVER INTERN> 82.55310 108.85991 0.00000 37.35210 35.03037 AVER EXTERN> -154.51785 -484.78456 0.00000 -272.09228 0.00000 AVER PRESS> 0.00000 -155.18287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 242.00000 0.37206 8.44652 8.65846 10.22980 FLUC PROP> 0.61639 0.10968 8.24229 0.38481 266.98631 FLUC INTERN> 5.78012 6.39149 0.00000 4.73947 3.85969 FLUC EXTERN> 6.54283 9.63005 0.00000 3.16920 0.00000 FLUC PRESS> 0.00000 177.99087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.46012935E-04 -2.46012935E-04 E AT STEP 0 : -399.40092 -399.40092 CORR. COEFFICIENT : -0.64751189 -0.64751189 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.12658 252.04053 -654.16711 305.25286 DYNA PROP> 21.78479 -400.94188 259.44591 1.18470 -13.38983 DYNA INTERN> 86.59421 101.47160 0.00000 27.04383 34.92083 DYNA EXTERN> -146.58344 -479.62029 0.00000 -277.99385 0.00000 DYNA PRESS> 0.00000 8.92655 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 -401.93031 242.95228 -644.88258 294.24584 DYNA PROP> 21.19832 -399.48298 250.12744 2.44733 460.03525 DYNA INTERN> 78.20832 119.33225 0.00000 30.39756 38.56464 DYNA EXTERN> -156.45706 -475.67854 0.00000 -279.24976 0.00000 DYNA PRESS> 0.00000 -306.69017 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 -402.17997 253.80582 -655.98579 307.39085 DYNA PROP> 20.84140 -399.35779 260.58356 2.82218 344.56130 DYNA INTERN> 75.57469 113.84072 0.00000 31.92849 28.33888 DYNA EXTERN> -148.80071 -483.24504 0.00000 -273.62282 0.00000 DYNA PRESS> 0.00000 -229.70753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17997 253.80582 -655.98579 307.39085 DYNA PROP> 20.84140 -401.01202 260.58356 1.16795 344.56130 DYNA INTERN> 75.57469 113.84072 0.00000 31.92849 28.33888 DYNA EXTERN> -148.80071 -483.24504 0.00000 -273.62282 0.00000 DYNA PRESS> 0.00000 -229.70753 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 -401.92134 255.87695 -657.79828 309.89925 DYNA PROP> 21.44242 -399.40911 262.89384 2.51222 632.32350 DYNA INTERN> 88.90533 95.81675 0.00000 37.74637 34.83232 DYNA EXTERN> -158.53192 -483.55321 0.00000 -273.01394 0.00000 DYNA PRESS> 0.00000 -421.54900 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 -402.46080 252.76430 -655.22510 306.12944 DYNA PROP> 20.61987 -399.37701 259.38132 3.08379 340.27525 DYNA INTERN> 79.32849 100.29489 0.00000 37.24984 40.53877 DYNA EXTERN> -149.53887 -489.46893 0.00000 -273.62929 0.00000 DYNA PRESS> 0.00000 -226.85017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.46080 252.76430 -655.22510 306.12944 DYNA PROP> 20.61987 -397.78891 259.38132 4.67189 340.27525 DYNA INTERN> 79.32849 100.29489 0.00000 37.24984 40.53877 DYNA EXTERN> -149.53887 -489.46893 0.00000 -273.62929 0.00000 DYNA PRESS> 0.00000 -226.85017 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 -401.73059 257.83675 -659.56734 312.27282 DYNA PROP> 21.89290 -399.33708 265.04018 2.39351 175.12686 DYNA INTERN> 86.92546 107.69240 0.00000 35.56147 27.98304 DYNA EXTERN> -156.35623 -494.08446 0.00000 -267.28900 0.00000 DYNA PRESS> 0.00000 -116.75124 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 -401.98226 250.26664 -652.24891 303.10446 DYNA PROP> 20.84225 -399.30267 257.11453 2.67959 320.62885 DYNA INTERN> 73.47961 106.68290 0.00000 41.46135 39.93837 DYNA EXTERN> -156.37809 -485.49700 0.00000 -271.93605 0.00000 DYNA PRESS> 0.00000 -213.75257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.98226 250.26664 -652.24891 303.10446 DYNA PROP> 20.84225 -396.50426 257.11453 5.47800 320.62885 DYNA INTERN> 73.47961 106.68290 0.00000 41.46135 39.93837 DYNA EXTERN> -156.37809 -485.49700 0.00000 -271.93605 0.00000 DYNA PRESS> 0.00000 -213.75257 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 -401.95216 260.44035 -662.39251 315.42610 DYNA PROP> 21.13050 -399.53326 267.39649 2.41890 248.59317 DYNA INTERN> 79.77484 100.41552 0.00000 36.44565 33.94469 DYNA EXTERN> -157.57530 -482.65123 0.00000 -272.74668 0.00000 DYNA PRESS> 0.00000 -165.72878 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 -401.96305 239.30643 -641.26948 289.83026 DYNA PROP> 21.38236 -399.55918 246.27964 2.40388 -206.59288 DYNA INTERN> 85.25766 113.74312 0.00000 41.09832 32.37610 DYNA EXTERN> -153.34915 -487.73077 0.00000 -272.66476 0.00000 DYNA PRESS> 0.00000 137.72859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.96305 239.30643 -641.26948 289.83026 DYNA PROP> 21.38236 -402.93256 246.27964 -0.96951 -206.59288 DYNA INTERN> 85.25766 113.74312 0.00000 41.09832 32.37610 DYNA EXTERN> -153.34915 -487.73077 0.00000 -272.66476 0.00000 DYNA PRESS> 0.00000 137.72859 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 -401.64995 245.30577 -646.95573 297.09622 DYNA PROP> 21.40613 -399.58520 252.59948 2.06475 406.05541 DYNA INTERN> 84.25828 96.78918 0.00000 28.80700 32.81418 DYNA EXTERN> -135.95596 -478.64196 0.00000 -275.02646 0.00000 DYNA PRESS> 0.00000 -270.70361 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 -402.01237 248.97985 -650.99222 301.54600 DYNA PROP> 20.89055 -399.67168 255.83032 2.34069 551.51599 DYNA INTERN> 85.51380 101.00484 0.00000 41.36544 32.06552 DYNA EXTERN> -158.92682 -476.08207 0.00000 -275.93292 0.00000 DYNA PRESS> 0.00000 -367.67732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.83570 245.98432 -647.82003 297.91803 AVER PROP> 21.43273 -399.46519 253.09582 2.37051 239.56421 AVER INTERN> 84.59919 108.94880 0.00000 35.28525 34.80074 AVER EXTERN> -154.91737 -483.10681 0.00000 -273.42982 0.00000 AVER PRESS> 0.00000 -159.70948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 244.00000 0.38895 8.65679 8.90593 10.48446 FLUC PROP> 0.63488 0.10094 8.41363 0.41612 295.40582 FLUC INTERN> 6.45996 7.06514 0.00000 4.86050 4.22589 FLUC EXTERN> 7.25716 8.47367 0.00000 2.82455 0.00000 FLUC PRESS> 0.00000 196.93721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01981250E-04 -1.01981250E-04 E AT STEP 0 : -399.41415 -399.41415 CORR. COEFFICIENT : -0.29164876 -0.29164876 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.01237 248.97985 -650.99222 301.54600 DYNA PROP> 20.89055 -401.40901 255.83032 0.60336 551.51599 DYNA INTERN> 85.51380 101.00484 0.00000 41.36544 32.06552 DYNA EXTERN> -158.92682 -476.08207 0.00000 -275.93292 0.00000 DYNA PRESS> 0.00000 -367.67732 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 -401.99783 254.19159 -656.18942 307.85807 DYNA PROP> 20.57402 -399.64404 261.06381 2.35379 218.42206 DYNA INTERN> 78.74919 107.30104 0.00000 32.60835 31.62942 DYNA EXTERN> -154.86612 -477.37451 0.00000 -274.23679 0.00000 DYNA PRESS> 0.00000 -145.61470 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 -402.44549 243.68597 -646.13146 295.13444 DYNA PROP> 21.03161 -399.72015 250.43503 2.72533 621.40659 DYNA INTERN> 88.70739 104.92929 0.00000 25.61421 32.50648 DYNA EXTERN> -148.10490 -472.69875 0.00000 -277.08516 0.00000 DYNA PRESS> 0.00000 -414.27106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.44549 243.68597 -646.13146 295.13444 DYNA PROP> 21.03161 -400.80023 250.43503 1.64526 621.40659 DYNA INTERN> 88.70739 104.92929 0.00000 25.61421 32.50648 DYNA EXTERN> -148.10490 -472.69875 0.00000 -277.08516 0.00000 DYNA PRESS> 0.00000 -414.27106 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 -401.71158 236.93275 -638.64433 286.95544 DYNA PROP> 21.59502 -399.65936 244.28640 2.05223 529.65224 DYNA INTERN> 80.12497 116.11731 0.00000 34.90426 32.70730 DYNA EXTERN> -158.84604 -468.00422 0.00000 -275.64791 0.00000 DYNA PRESS> 0.00000 -353.10149 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 -401.67200 240.55002 -642.22203 291.33641 DYNA PROP> 22.21988 -399.69576 247.81031 1.97625 607.20162 DYNA INTERN> 94.91281 100.98880 0.00000 36.40933 32.69472 DYNA EXTERN> -156.93871 -474.44214 0.00000 -275.84685 0.00000 DYNA PRESS> 0.00000 -404.80108 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> 122400 244.80000 -401.67200 240.55002 -642.22203 291.33641 DYNA PROP> 22.21988 -403.68777 247.81031 -2.01577 607.20162 DYNA INTERN> 94.91281 100.98880 0.00000 36.40933 32.69472 DYNA EXTERN> -156.93871 -474.44214 0.00000 -275.84685 0.00000 DYNA PRESS> 0.00000 -404.80108 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 -402.08192 253.16690 -655.24882 306.61704 DYNA PROP> 20.79058 -399.64676 259.79649 2.43516 147.33405 DYNA INTERN> 85.25616 103.99299 0.00000 33.69130 34.64842 DYNA EXTERN> -154.82520 -480.20546 0.00000 -277.80702 0.00000 DYNA PRESS> 0.00000 -98.22270 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 -402.37577 242.16465 -644.54042 293.29193 DYNA PROP> 19.81107 -399.44900 248.45861 2.92677 335.96358 DYNA INTERN> 77.49534 107.44712 0.00000 41.93017 38.71308 DYNA EXTERN> -155.95397 -478.42176 0.00000 -275.75040 0.00000 DYNA PRESS> 0.00000 -223.97572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.37577 242.16465 -644.54042 293.29193 DYNA PROP> 19.81107 -399.21147 248.45861 3.16430 335.96358 DYNA INTERN> 77.49534 107.44712 0.00000 41.93017 38.71308 DYNA EXTERN> -155.95397 -478.42176 0.00000 -275.75040 0.00000 DYNA PRESS> 0.00000 -223.97572 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 -401.56453 242.06460 -643.62913 293.17075 DYNA PROP> 21.36582 -399.60861 249.36483 1.95592 718.08697 DYNA INTERN> 85.07990 113.53011 0.00000 35.38505 33.45812 DYNA EXTERN> -151.81822 -486.30148 0.00000 -272.96260 0.00000 DYNA PRESS> 0.00000 -478.72465 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 -402.06717 244.22329 -646.29045 295.78519 DYNA PROP> 20.75625 -399.42829 250.95439 2.63887 -257.58054 DYNA INTERN> 84.66125 100.90465 0.00000 31.55618 37.89111 DYNA EXTERN> -156.94342 -473.04197 0.00000 -271.31825 0.00000 DYNA PRESS> 0.00000 171.72036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.06717 244.22329 -646.29045 295.78519 DYNA PROP> 20.75625 -399.78202 250.95439 2.28515 -257.58054 DYNA INTERN> 84.66125 100.90465 0.00000 31.55618 37.89111 DYNA EXTERN> -156.94342 -473.04197 0.00000 -271.31825 0.00000 DYNA PRESS> 0.00000 171.72036 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 -401.48945 235.55221 -637.04167 285.28343 DYNA PROP> 22.05723 -399.55149 242.97179 1.93796 -208.95609 DYNA INTERN> 78.17134 110.19300 0.00000 42.46470 36.95945 DYNA EXTERN> -151.88196 -478.70664 0.00000 -274.24156 0.00000 DYNA PRESS> 0.00000 139.30406 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 -402.21016 244.31280 -646.52296 295.89361 DYNA PROP> 20.71777 -399.30618 250.90880 2.90398 716.96728 DYNA INTERN> 79.60356 98.08452 0.00000 39.77161 41.80314 DYNA EXTERN> -157.93248 -475.27541 0.00000 -272.57790 0.00000 DYNA PRESS> 0.00000 -477.97819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.89344 241.85730 -643.75074 292.91969 AVER PROP> 21.15620 -399.56980 248.82640 2.32364 256.09114 AVER INTERN> 83.70735 106.93218 0.00000 35.56403 34.14966 AVER EXTERN> -155.46729 -474.14789 0.00000 -274.48877 0.00000 AVER PRESS> 0.00000 -170.72743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 246.00000 0.39610 8.19001 8.43034 9.91914 FLUC PROP> 0.66312 0.09109 7.93927 0.42357 327.01147 FLUC INTERN> 6.63928 6.45643 0.00000 4.04038 3.76879 FLUC EXTERN> 6.16161 6.55031 0.00000 2.06203 0.00000 FLUC PRESS> 0.00000 218.00765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92740372E-04 1.92740372E-04 E AT STEP 0 : -399.66627 -399.66627 CORR. COEFFICIENT : 0.61081724 0.61081724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.21016 244.31280 -646.52296 295.89361 DYNA PROP> 20.71777 -400.33302 250.90880 1.87714 716.96728 DYNA INTERN> 79.60356 98.08452 0.00000 39.77161 41.80314 DYNA EXTERN> -157.93248 -475.27541 0.00000 -272.57790 0.00000 DYNA PRESS> 0.00000 -477.97819 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 -401.86165 248.68083 -650.54248 301.18384 DYNA PROP> 21.07502 -399.29053 255.65148 2.57112 264.93723 DYNA INTERN> 78.61151 104.78417 0.00000 36.54947 35.99268 DYNA EXTERN> -156.51729 -477.28102 0.00000 -272.68200 0.00000 DYNA PRESS> 0.00000 -176.62482 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 -401.73395 239.35070 -641.08465 289.88387 DYNA PROP> 21.79249 -399.52120 246.62098 2.21275 -113.14048 DYNA INTERN> 82.82105 112.15994 0.00000 39.35552 33.95229 DYNA EXTERN> -154.42042 -484.79314 0.00000 -270.15988 0.00000 DYNA PRESS> 0.00000 75.42699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.73395 239.35070 -641.08465 289.88387 DYNA PROP> 21.79249 -400.08537 246.62098 1.64858 -113.14048 DYNA INTERN> 82.82105 112.15994 0.00000 39.35552 33.95229 DYNA EXTERN> -154.42042 -484.79314 0.00000 -270.15988 0.00000 DYNA PRESS> 0.00000 75.42699 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 -401.72416 239.34763 -641.07179 289.88016 DYNA PROP> 21.92134 -399.62540 246.59776 2.09876 451.68003 DYNA INTERN> 99.15424 108.14567 0.00000 43.93330 28.66017 DYNA EXTERN> -164.80429 -479.97785 0.00000 -276.18301 0.00000 DYNA PRESS> 0.00000 -301.12002 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 -401.89831 249.51136 -651.40968 302.18972 DYNA PROP> 21.37280 -399.56208 256.51311 2.33623 495.07585 DYNA INTERN> 87.33423 107.78573 0.00000 30.54905 30.58113 DYNA EXTERN> -154.12749 -475.36766 0.00000 -278.16466 0.00000 DYNA PRESS> 0.00000 -330.05056 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> 123400 246.80000 -401.89831 249.51136 -651.40968 302.18972 DYNA PROP> 21.37280 -400.20890 256.51311 1.68942 495.07585 DYNA INTERN> 87.33423 107.78573 0.00000 30.54905 30.58113 DYNA EXTERN> -154.12749 -475.36766 0.00000 -278.16466 0.00000 DYNA PRESS> 0.00000 -330.05056 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 -402.08818 237.73012 -639.81829 287.92115 DYNA PROP> 20.90910 -399.39402 244.57423 2.69416 381.95711 DYNA INTERN> 86.98194 112.01564 0.00000 33.10095 31.78362 DYNA EXTERN> -158.43853 -466.15750 0.00000 -279.10442 0.00000 DYNA PRESS> 0.00000 -254.63807 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 -401.58002 238.23672 -639.81674 288.53470 DYNA PROP> 21.78117 -399.43547 245.74544 2.14455 439.42233 DYNA INTERN> 77.72153 116.84507 0.00000 39.79473 32.39067 DYNA EXTERN> -158.47629 -470.46555 0.00000 -277.62689 0.00000 DYNA PRESS> 0.00000 -292.94822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03700 OLD TEMPERATURE - 288.5347 NEW TEMPERATURE - 310.2801 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.593006 VELOCITY : 2.19884049E-14 -5.37811930E-14 -3.57804621E-03 ANGULAR MOMENTUM : -28.625779 433.85775 1.05058210E-09 KINETIC ENERGY : 2.25141056E-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> 123600 247.20000 -383.84278 255.97396 -639.81674 310.01674 DYNA PROP> 21.78117 -381.33756 263.48702 2.50522 441.70454 DYNA INTERN> 77.72153 116.84507 0.00000 39.79473 32.39067 DYNA EXTERN> -158.47629 -470.46555 0.00000 -277.62689 0.00000 DYNA PRESS> 0.00000 -294.46969 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 -383.62713 247.47860 -631.10574 299.72779 DYNA PROP> 21.94184 -381.39103 255.09662 2.23611 15.19904 DYNA INTERN> 81.36740 117.37656 0.00000 32.90466 32.32966 DYNA EXTERN> -162.18200 -453.43764 0.00000 -279.46437 0.00000 DYNA PRESS> 0.00000 -10.13269 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 -383.52987 252.10864 -635.63852 305.33535 DYNA PROP> 21.93716 -381.18611 259.69955 2.34377 311.84998 DYNA INTERN> 81.78798 125.34435 0.00000 33.75748 32.75398 DYNA EXTERN> -164.07703 -468.54723 0.00000 -276.65805 0.00000 DYNA PRESS> 0.00000 -207.89998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98850 OLD TEMPERATURE - 305.3354 NEW TEMPERATURE - 298.3559 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.573984 VELOCITY : 3.47502079E-15 -1.13858004E-16 4.59001814E-03 ANGULAR MOMENTUM : 32.573034 16.288283 -3.12195696E-11 KINETIC ENERGY : 3.70502902E-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> 123800 247.60000 -389.33099 246.30753 -635.63852 298.30948 DYNA PROP> 21.93716 -386.79944 253.89726 2.53155 311.16225 DYNA INTERN> 81.78798 125.34435 0.00000 33.75748 32.75398 DYNA EXTERN> -164.07703 -468.54723 0.00000 -276.65805 0.00000 DYNA PRESS> 0.00000 -207.44150 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 -389.32806 239.98522 -629.31328 290.65236 DYNA PROP> 21.61382 -387.03699 247.54842 2.29106 453.76874 DYNA INTERN> 90.03463 120.34300 0.00000 24.73398 28.33233 DYNA EXTERN> -142.83412 -475.77762 0.00000 -274.14548 0.00000 DYNA PRESS> 0.00000 -302.51249 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 -389.83619 256.33029 -646.16648 310.44830 DYNA PROP> 21.57024 -387.23354 263.42091 2.60266 333.90973 DYNA INTERN> 87.61880 105.76410 0.00000 30.19848 33.77499 DYNA EXTERN> -156.50658 -466.70909 0.00000 -280.30719 0.00000 DYNA PRESS> 0.00000 -222.60649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.77208 244.76794 -640.54002 296.44484 AVER PROP> 21.49767 -393.36257 251.99686 2.40951 288.38526 AVER INTERN> 83.71327 111.48522 0.00000 35.92712 33.17335 AVER EXTERN> -155.03448 -473.94933 0.00000 -275.85516 0.00000 AVER PRESS> 0.00000 -192.25684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 248.00000 7.65278 8.95218 9.24619 10.84222 FLUC PROP> 0.63651 7.69270 8.78776 0.40627 267.67173 FLUC INTERN> 6.58953 6.55279 0.00000 4.96830 3.97134 FLUC EXTERN> 6.93391 7.49240 0.00000 2.68936 0.00000 FLUC PRESS> 0.00000 178.44782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05184169E-02 2.05184169E-02 E AT STEP 0 : -403.63204 -403.63204 CORR. COEFFICIENT : 0.76997103 0.76997103 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.83619 256.33029 -646.16648 310.44830 DYNA PROP> 21.57024 -387.23068 263.42091 2.60551 333.90973 DYNA INTERN> 87.61880 105.76410 0.00000 30.19848 33.77499 DYNA EXTERN> -156.50658 -466.70909 0.00000 -280.30719 0.00000 DYNA PRESS> 0.00000 -222.60649 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 -389.48731 251.16623 -640.65354 304.19397 DYNA PROP> 21.64336 -387.24672 258.43708 2.24059 225.88701 DYNA INTERN> 71.10443 128.22493 0.00000 38.58755 37.41185 DYNA EXTERN> -159.70244 -478.50472 0.00000 -277.77513 0.00000 DYNA PRESS> 0.00000 -150.59134 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 -389.41105 235.28239 -624.69344 284.95664 DYNA PROP> 21.46698 -387.21057 242.59665 2.20048 -224.96622 DYNA INTERN> 76.72447 123.42909 0.00000 40.17925 36.11472 DYNA EXTERN> -150.17708 -475.58551 0.00000 -275.37837 0.00000 DYNA PRESS> 0.00000 149.97748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.41105 235.28239 -624.69344 284.95664 DYNA PROP> 21.46698 -385.17228 242.59665 4.23877 -224.96622 DYNA INTERN> 76.72447 123.42909 0.00000 40.17925 36.11472 DYNA EXTERN> -150.17708 -475.58551 0.00000 -275.37837 0.00000 DYNA PRESS> 0.00000 149.97748 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 -389.44922 255.39765 -644.84688 309.31876 DYNA PROP> 21.58698 -387.22696 262.59183 2.22226 389.02597 DYNA INTERN> 89.64616 119.60927 0.00000 33.82602 32.23465 DYNA EXTERN> -152.31758 -495.55239 0.00000 -272.29301 0.00000 DYNA PRESS> 0.00000 -259.35065 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 -389.13607 252.71103 -641.84710 306.06493 DYNA PROP> 21.48239 -387.12094 259.95307 2.01513 -357.70138 DYNA INTERN> 76.30203 102.97876 0.00000 38.16340 43.93117 DYNA EXTERN> -146.04219 -487.77806 0.00000 -269.40221 0.00000 DYNA PRESS> 0.00000 238.46759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98114 OLD TEMPERATURE - 306.0649 NEW TEMPERATURE - 294.6315 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.420909 VELOCITY : -2.24193260E-15 9.02606410E-15 1.27364899E-02 ANGULAR MOMENTUM : -46.823456 -18.356075 6.25687957E-11 KINETIC ENERGY : 0.28527409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.86410 242.98300 -641.84710 294.28306 DYNA PROP> 21.48239 -396.44984 250.22234 2.41426 -358.87700 DYNA INTERN> 76.30203 102.97876 0.00000 38.16340 43.93117 DYNA EXTERN> -146.04219 -487.77806 0.00000 -269.40221 0.00000 DYNA PRESS> 0.00000 239.25133 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 -399.69470 256.68323 -656.37793 310.87576 DYNA PROP> 20.24291 -396.98471 263.35594 2.70999 229.35159 DYNA INTERN> 65.95883 117.06814 0.00000 35.72641 38.56761 DYNA EXTERN> -159.96566 -478.44829 0.00000 -275.28497 0.00000 DYNA PRESS> 0.00000 -152.90106 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 -400.16366 255.37136 -655.53503 309.28692 DYNA PROP> 20.92179 -397.07336 261.96719 3.09030 394.67637 DYNA INTERN> 80.17966 101.64404 0.00000 35.90757 29.67731 DYNA EXTERN> -162.85858 -465.81512 0.00000 -274.26991 0.00000 DYNA PRESS> 0.00000 -263.11758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98869 OLD TEMPERATURE - 309.2869 NEW TEMPERATURE - 302.3318 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -10.407278 VELOCITY : -4.13419456E-15 4.26164166E-15 3.50628656E-03 ANGULAR MOMENTUM : 0.72772683 -16.091397 -1.31902058E-10 KINETIC ENERGY : 2.16200963E-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> 124600 249.20000 -405.92829 249.60674 -655.53503 302.30524 DYNA PROP> 20.92179 -403.73059 256.20157 2.19769 394.04910 DYNA INTERN> 80.17966 101.64404 0.00000 35.90757 29.67731 DYNA EXTERN> -162.85858 -465.81512 0.00000 -274.26991 0.00000 DYNA PRESS> 0.00000 -262.69940 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 -405.17862 244.78759 -649.96621 296.46864 DYNA PROP> 21.95540 -402.97868 251.80285 2.19994 -170.30060 DYNA INTERN> 87.49164 100.52517 0.00000 35.34649 38.21549 DYNA EXTERN> -154.70214 -482.05209 0.00000 -274.79078 0.00000 DYNA PRESS> 0.00000 113.53374 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 -405.60919 245.83183 -651.44102 297.73334 DYNA PROP> 21.14821 -402.87714 252.52581 2.73205 908.77781 DYNA INTERN> 80.22090 100.90910 0.00000 39.76267 32.51555 DYNA EXTERN> -162.28088 -463.65787 0.00000 -278.91049 0.00000 DYNA PRESS> 0.00000 -605.85187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.60919 245.83183 -651.44102 297.73334 DYNA PROP> 21.14821 -402.35731 252.52581 3.25188 908.77781 DYNA INTERN> 80.22090 100.90910 0.00000 39.76267 32.51555 DYNA EXTERN> -162.28088 -463.65787 0.00000 -278.91049 0.00000 DYNA PRESS> 0.00000 -605.85187 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 -405.37581 240.64947 -646.02528 291.45686 DYNA PROP> 20.60691 -402.83770 247.43048 2.53811 -36.43121 DYNA INTERN> 75.01091 111.85362 0.00000 39.54594 30.54144 DYNA EXTERN> -141.04503 -488.95453 0.00000 -272.97761 0.00000 DYNA PRESS> 0.00000 24.28748 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 -404.69589 237.99914 -642.69502 288.24696 DYNA PROP> 21.65337 -402.87872 245.29942 1.81716 66.27655 DYNA INTERN> 84.04893 120.82867 0.00000 35.66687 31.33037 DYNA EXTERN> -168.36442 -471.09676 0.00000 -275.10869 0.00000 DYNA PRESS> 0.00000 -44.18437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.83273 247.53298 -645.36571 299.79365 AVER PROP> 21.27783 -395.48378 254.58213 2.34895 248.20921 AVER INTERN> 80.13722 109.83801 0.00000 36.97018 34.87481 AVER EXTERN> -154.66095 -477.15917 0.00000 -275.36582 0.00000 AVER PRESS> 0.00000 -165.47281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 250.00000 7.04294 8.84594 10.08442 10.71355 FLUC PROP> 0.62073 7.06127 8.67062 0.39487 244.55042 FLUC INTERN> 6.16800 7.59307 0.00000 4.94412 4.62586 FLUC EXTERN> 7.91166 8.97906 0.00000 2.59569 0.00000 FLUC PRESS> 0.00000 163.03361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.25769076E-02 -2.25769076E-02 E AT STEP 0 : -384.18404 -384.18404 CORR. COEFFICIENT : -0.92297676 -0.92297676 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69589 237.99914 -642.69502 288.24696 DYNA PROP> 21.65337 -403.53116 245.29942 1.16473 66.27655 DYNA INTERN> 84.04893 120.82867 0.00000 35.66687 31.33037 DYNA EXTERN> -168.36442 -471.09676 0.00000 -275.10869 0.00000 DYNA PRESS> 0.00000 -44.18437 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 -405.08974 240.76783 -645.85757 291.60020 DYNA PROP> 21.31053 -402.78801 247.77947 2.30173 251.62883 DYNA INTERN> 85.21631 113.82105 0.00000 35.75296 28.19462 DYNA EXTERN> -165.07419 -468.37254 0.00000 -275.39578 0.00000 DYNA PRESS> 0.00000 -167.75255 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 -405.13580 242.47287 -647.60867 293.66522 DYNA PROP> 21.23818 -402.92241 249.52834 2.21339 756.02849 DYNA INTERN> 80.17813 112.13359 0.00000 35.10965 36.14778 DYNA EXTERN> -153.14910 -485.87638 0.00000 -272.15235 0.00000 DYNA PRESS> 0.00000 -504.01899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13580 242.47287 -647.60867 293.66522 DYNA PROP> 21.23818 -404.32217 249.52834 0.81363 756.02849 DYNA INTERN> 80.17813 112.13359 0.00000 35.10965 36.14778 DYNA EXTERN> -153.14910 -485.87638 0.00000 -272.15235 0.00000 DYNA PRESS> 0.00000 -504.01899 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 -404.98966 251.02496 -656.01463 304.02288 DYNA PROP> 21.33996 -402.85208 257.96907 2.13759 290.48027 DYNA INTERN> 79.90865 102.99569 0.00000 42.11714 28.36128 DYNA EXTERN> -147.27037 -490.86363 0.00000 -271.26338 0.00000 DYNA PRESS> 0.00000 -193.65351 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 -404.88024 232.16823 -637.04848 281.18501 DYNA PROP> 21.13127 -402.85926 239.04641 2.02098 48.49463 DYNA INTERN> 78.46154 109.10662 0.00000 50.43126 37.82548 DYNA EXTERN> -153.87400 -487.20892 0.00000 -271.79046 0.00000 DYNA PRESS> 0.00000 -32.32975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88024 232.16823 -637.04848 281.18501 DYNA PROP> 21.13127 -403.74541 239.04641 1.13483 48.49463 DYNA INTERN> 78.46154 109.10662 0.00000 50.43126 37.82548 DYNA EXTERN> -153.87400 -487.20892 0.00000 -271.79046 0.00000 DYNA PRESS> 0.00000 -32.32975 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 -404.58851 241.12568 -645.71420 292.03361 DYNA PROP> 21.58177 -402.72293 248.13341 1.86558 -378.76845 DYNA INTERN> 84.07667 104.89410 0.00000 40.20084 34.89414 DYNA EXTERN> -149.52921 -490.44629 0.00000 -269.80445 0.00000 DYNA PRESS> 0.00000 252.51230 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 -404.44345 227.84764 -632.29110 275.95223 DYNA PROP> 21.92566 -402.78927 235.04934 1.65418 -32.86493 DYNA INTERN> 92.12717 117.07770 0.00000 40.42765 32.92487 DYNA EXTERN> -157.58369 -488.64626 0.00000 -268.61854 0.00000 DYNA PRESS> 0.00000 21.90996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.44345 227.84764 -632.29110 275.95223 DYNA PROP> 21.92566 -402.38257 235.04934 2.06088 -32.86493 DYNA INTERN> 92.12717 117.07770 0.00000 40.42765 32.92487 DYNA EXTERN> -157.58369 -488.64626 0.00000 -268.61854 0.00000 DYNA PRESS> 0.00000 21.90996 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 -405.37596 253.80027 -659.17623 307.38413 DYNA PROP> 20.41492 -402.67741 260.10897 2.69856 277.12552 DYNA INTERN> 70.36107 97.54251 0.00000 39.25659 39.71645 DYNA EXTERN> -149.45551 -487.75800 0.00000 -268.83935 0.00000 DYNA PRESS> 0.00000 -184.75035 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 -404.60724 231.84076 -636.44800 280.78839 DYNA PROP> 21.44024 -402.76573 238.82187 1.84150 458.85105 DYNA INTERN> 85.94173 115.79034 0.00000 36.52128 34.43197 DYNA EXTERN> -168.80683 -467.65971 0.00000 -272.66677 0.00000 DYNA PRESS> 0.00000 -305.90070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60724 231.84076 -636.44800 280.78839 DYNA PROP> 21.44024 -405.61153 238.82187 -1.00429 458.85105 DYNA INTERN> 85.94173 115.79034 0.00000 36.52128 34.43197 DYNA EXTERN> -168.80683 -467.65971 0.00000 -272.66677 0.00000 DYNA PRESS> 0.00000 -305.90070 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 -404.42477 233.75853 -638.18330 283.11105 DYNA PROP> 21.78219 -402.89305 241.07643 1.53172 644.87676 DYNA INTERN> 89.38282 108.02051 0.00000 39.27933 31.65478 DYNA EXTERN> -155.38330 -479.45211 0.00000 -271.68534 0.00000 DYNA PRESS> 0.00000 -429.91784 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 -405.41668 249.89299 -655.30967 302.65193 DYNA PROP> 20.18973 -402.94880 256.35589 2.46788 276.68441 DYNA INTERN> 74.96715 109.46458 0.00000 36.58697 31.66008 DYNA EXTERN> -142.83271 -489.84945 0.00000 -275.30629 0.00000 DYNA PRESS> 0.00000 -184.45628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.04663 246.51324 -651.55987 298.55862 AVER PROP> 20.92005 -402.79094 253.27699 2.25568 248.50384 AVER INTERN> 79.91326 106.63617 0.00000 39.99506 34.49551 AVER EXTERN> -157.62695 -483.05026 0.00000 -271.92265 0.00000 AVER PRESS> 0.00000 -165.66922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 252.00000 0.39884 8.27424 8.53107 10.02114 FLUC PROP> 0.65247 0.10256 8.02187 0.41739 293.08761 FLUC INTERN> 6.20383 6.35173 0.00000 4.22669 3.76400 FLUC EXTERN> 6.75314 7.18934 0.00000 1.93584 0.00000 FLUC PRESS> 0.00000 195.39174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.02374570E-05 7.02374570E-05 E AT STEP 0 : -402.82610 -402.82610 CORR. COEFFICIENT : 0.19768842 0.19768842 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41668 249.89299 -655.30967 302.65193 DYNA PROP> 20.18973 -402.79261 256.35589 2.62407 276.68441 DYNA INTERN> 74.96715 109.46458 0.00000 36.58697 31.66008 DYNA EXTERN> -142.83271 -489.84945 0.00000 -275.30629 0.00000 DYNA PRESS> 0.00000 -184.45628 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 -404.62995 233.38340 -638.01335 282.65672 DYNA PROP> 21.60066 -403.03890 240.52468 1.59104 -52.19345 DYNA INTERN> 82.42234 114.99050 0.00000 31.67406 41.79129 DYNA EXTERN> -157.09033 -476.76958 0.00000 -275.03161 0.00000 DYNA PRESS> 0.00000 34.79563 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 -404.96640 254.19743 -659.16384 307.86515 DYNA PROP> 21.11279 -402.99532 260.95727 1.97108 -24.70995 DYNA INTERN> 76.90870 111.82523 0.00000 28.82283 36.28093 DYNA EXTERN> -169.02376 -467.63905 0.00000 -276.33872 0.00000 DYNA PRESS> 0.00000 16.47330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96640 254.19743 -659.16384 307.86515 DYNA PROP> 21.11279 -401.18369 260.95727 3.78272 -24.70995 DYNA INTERN> 76.90870 111.82523 0.00000 28.82283 36.28093 DYNA EXTERN> -169.02376 -467.63905 0.00000 -276.33872 0.00000 DYNA PRESS> 0.00000 16.47330 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 -405.01408 247.10966 -652.12374 299.28095 DYNA PROP> 21.18659 -402.91614 254.05438 2.09794 324.31385 DYNA INTERN> 74.52192 116.09661 0.00000 35.68887 34.04544 DYNA EXTERN> -168.90346 -470.83272 0.00000 -272.74040 0.00000 DYNA PRESS> 0.00000 -216.20923 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 -405.18594 252.26306 -657.44900 305.52238 DYNA PROP> 20.83845 -402.66705 258.98140 2.51889 93.68145 DYNA INTERN> 77.13963 103.19789 0.00000 34.90397 40.52495 DYNA EXTERN> -158.20583 -486.15057 0.00000 -268.85903 0.00000 DYNA PRESS> 0.00000 -62.45430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99321 OLD TEMPERATURE - 305.5224 NEW TEMPERATURE - 301.3864 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4481270 VELOCITY : -6.13892562E-15 -7.16746712E-15 1.70697363E-02 ANGULAR MOMENTUM : -58.592833 30.713602 -6.83561562E-11 KINETIC ENERGY : 0.51240862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.11662 248.33238 -657.44900 300.76183 DYNA PROP> 20.83845 -406.87799 255.05008 2.23863 93.33190 DYNA INTERN> 77.13963 103.19789 0.00000 34.90397 40.52495 DYNA EXTERN> -158.20583 -486.15057 0.00000 -268.85903 0.00000 DYNA PRESS> 0.00000 -62.22127 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 -409.00082 245.42886 -654.42968 297.24529 DYNA PROP> 21.39501 -406.78934 252.37831 2.21148 255.18434 DYNA INTERN> 83.45403 101.47165 0.00000 38.16987 35.05244 DYNA EXTERN> -155.75754 -485.74759 0.00000 -271.07254 0.00000 DYNA PRESS> 0.00000 -170.12289 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 -408.58597 245.88140 -654.46737 297.79338 DYNA PROP> 21.29318 -406.56938 252.77441 2.01659 435.04482 DYNA INTERN> 88.71305 113.58978 0.00000 26.48285 35.14726 DYNA EXTERN> -167.24107 -482.20910 0.00000 -268.95014 0.00000 DYNA PRESS> 0.00000 -290.02988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58597 245.88140 -654.46737 297.79338 DYNA PROP> 21.29318 -407.99243 252.77441 0.59354 435.04482 DYNA INTERN> 88.71305 113.58978 0.00000 26.48285 35.14726 DYNA EXTERN> -167.24107 -482.20910 0.00000 -268.95014 0.00000 DYNA PRESS> 0.00000 -290.02988 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 -408.97027 256.14428 -665.11455 310.22302 DYNA PROP> 20.50153 -406.57627 262.87920 2.39400 243.67742 DYNA INTERN> 75.21952 111.86942 0.00000 25.78317 31.16488 DYNA EXTERN> -153.53581 -488.07812 0.00000 -267.53761 0.00000 DYNA PRESS> 0.00000 -162.45161 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 -409.26395 248.78626 -658.05021 301.31153 DYNA PROP> 20.53737 -406.72577 255.34944 2.53819 459.79285 DYNA INTERN> 76.05978 111.86714 0.00000 32.16589 34.86688 DYNA EXTERN> -157.68337 -483.12606 0.00000 -272.20046 0.00000 DYNA PRESS> 0.00000 -306.52857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.26395 248.78626 -658.05021 301.31153 DYNA PROP> 20.53737 -407.58080 255.34944 1.68315 459.79285 DYNA INTERN> 76.05978 111.86714 0.00000 32.16589 34.86688 DYNA EXTERN> -157.68337 -483.12606 0.00000 -272.20046 0.00000 DYNA PRESS> 0.00000 -306.52857 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 -409.08016 258.42019 -667.50035 312.97943 DYNA PROP> 20.60076 -406.78142 265.08365 2.29874 44.93272 DYNA INTERN> 78.18665 105.89151 0.00000 27.57490 30.72951 DYNA EXTERN> -159.48753 -477.91431 0.00000 -272.48108 0.00000 DYNA PRESS> 0.00000 -29.95515 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 -409.41712 247.65701 -657.07413 299.94386 DYNA PROP> 19.94033 -406.74074 253.95991 2.67638 372.37957 DYNA INTERN> 78.02771 108.90272 0.00000 33.86159 32.98821 DYNA EXTERN> -152.83848 -484.71928 0.00000 -273.29661 0.00000 DYNA PRESS> 0.00000 -248.25305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.43662 246.62501 -654.06163 298.69399 AVER PROP> 20.97835 -405.18610 253.37705 2.25052 247.63058 AVER INTERN> 81.01410 109.47409 0.00000 32.46742 34.10509 AVER EXTERN> -158.05852 -481.36815 0.00000 -271.69566 0.00000 AVER PRESS> 0.00000 -165.08705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 254.00000 1.88491 8.16082 8.52624 9.88379 FLUC PROP> 0.54800 1.84628 7.97019 0.32958 260.45074 FLUC INTERN> 6.35974 6.93118 0.00000 3.56479 4.06824 FLUC EXTERN> 6.98923 6.26613 0.00000 3.28454 0.00000 FLUC PRESS> 0.00000 173.63383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.42100580E-03 -5.42100580E-03 E AT STEP 0 : -402.47289 -402.47289 CORR. COEFFICIENT : -0.84760154 -0.84760154 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.41712 247.65701 -657.07413 299.94386 DYNA PROP> 19.94033 -407.56647 253.95991 1.85066 372.37957 DYNA INTERN> 78.02771 108.90272 0.00000 33.86159 32.98821 DYNA EXTERN> -152.83848 -484.71928 0.00000 -273.29661 0.00000 DYNA PRESS> 0.00000 -248.25305 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 -409.04480 243.56141 -652.60621 294.98358 DYNA PROP> 20.53714 -406.79227 250.21070 2.25254 -104.17841 DYNA INTERN> 71.66997 112.90895 0.00000 27.73644 38.24571 DYNA EXTERN> -155.82516 -472.95905 0.00000 -274.38307 0.00000 DYNA PRESS> 0.00000 69.45227 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 -409.51213 247.80734 -657.31947 300.12594 DYNA PROP> 20.11057 -406.79668 254.00369 2.71545 136.98882 DYNA INTERN> 78.58937 106.78265 0.00000 38.02450 29.77342 DYNA EXTERN> -153.70378 -479.92976 0.00000 -276.85587 0.00000 DYNA PRESS> 0.00000 -91.32588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.51213 247.80734 -657.31947 300.12594 DYNA PROP> 20.11057 -409.67439 254.00369 -0.16226 136.98882 DYNA INTERN> 78.58937 106.78265 0.00000 38.02450 29.77342 DYNA EXTERN> -153.70378 -479.92976 0.00000 -276.85587 0.00000 DYNA PRESS> 0.00000 -91.32588 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 -408.97760 236.08657 -645.06417 285.93061 DYNA PROP> 20.56724 -406.86275 242.77944 2.11484 675.65976 DYNA INTERN> 84.11009 108.61422 0.00000 37.59466 33.07719 DYNA EXTERN> -151.96280 -480.28826 0.00000 -276.20927 0.00000 DYNA PRESS> 0.00000 -450.43984 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 -408.75299 231.25978 -640.01277 280.08475 DYNA PROP> 21.79501 -406.86933 238.43334 1.88366 321.55045 DYNA INTERN> 90.27552 102.09469 0.00000 40.71550 32.92234 DYNA EXTERN> -148.78657 -482.78382 0.00000 -274.45043 0.00000 DYNA PRESS> 0.00000 -214.36697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.75299 231.25978 -640.01277 280.08475 DYNA PROP> 21.79501 -405.28493 238.43334 3.46805 321.55045 DYNA INTERN> 90.27552 102.09469 0.00000 40.71550 32.92234 DYNA EXTERN> -148.78657 -482.78382 0.00000 -274.45043 0.00000 DYNA PRESS> 0.00000 -214.36697 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 -409.48859 255.46770 -664.95629 309.40360 DYNA PROP> 20.65063 -406.94577 262.16124 2.54281 162.01831 DYNA INTERN> 80.54980 107.62931 0.00000 28.24190 25.24532 DYNA EXTERN> -148.21929 -483.93342 0.00000 -274.46990 0.00000 DYNA PRESS> 0.00000 -108.01220 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 -409.09679 253.22489 -662.32169 306.68727 DYNA PROP> 20.42925 -406.83818 260.23394 2.25862 -115.15171 DYNA INTERN> 67.97385 118.44959 0.00000 29.32775 26.13018 DYNA EXTERN> -149.99896 -480.49560 0.00000 -273.70849 0.00000 DYNA PRESS> 0.00000 76.76781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.09679 253.22489 -662.32169 306.68727 DYNA PROP> 20.42925 -406.09389 260.23394 3.00291 -115.15171 DYNA INTERN> 67.97385 118.44959 0.00000 29.32775 26.13018 DYNA EXTERN> -149.99896 -480.49560 0.00000 -273.70849 0.00000 DYNA PRESS> 0.00000 76.76781 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 -408.82262 239.95818 -648.78080 290.61961 DYNA PROP> 21.92449 -406.98655 247.49374 1.83607 574.86579 DYNA INTERN> 88.72533 106.57572 0.00000 39.23535 30.08957 DYNA EXTERN> -155.41421 -485.97471 0.00000 -272.01785 0.00000 DYNA PRESS> 0.00000 -383.24386 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 -408.94916 247.16412 -656.11328 299.34692 DYNA PROP> 21.81665 -406.77348 254.52016 2.17568 -123.19018 DYNA INTERN> 84.97615 98.27231 0.00000 33.07170 31.17156 DYNA EXTERN> -142.56810 -495.64734 0.00000 -265.38955 0.00000 DYNA PRESS> 0.00000 82.12679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.94916 247.16412 -656.11328 299.34692 DYNA PROP> 21.81665 -404.07536 254.52016 4.87380 -123.19018 DYNA INTERN> 84.97615 98.27231 0.00000 33.07170 31.17156 DYNA EXTERN> -142.56810 -495.64734 0.00000 -265.38955 0.00000 DYNA PRESS> 0.00000 82.12679 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 -408.64248 251.71545 -660.35793 304.85915 DYNA PROP> 21.87494 -406.75336 259.27149 1.88912 284.66554 DYNA INTERN> 89.38861 104.08297 0.00000 32.42407 31.40923 DYNA EXTERN> -165.47035 -482.61900 0.00000 -269.57346 0.00000 DYNA PRESS> 0.00000 -189.77703 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 -409.49875 245.16745 -654.66620 296.92870 DYNA PROP> 20.53364 -406.75732 251.93629 2.74143 -41.87034 DYNA INTERN> 81.28130 109.05879 0.00000 35.60781 31.90185 DYNA EXTERN> -155.97736 -485.98169 0.00000 -270.55690 0.00000 DYNA PRESS> 0.00000 27.91356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.11729 244.03455 -653.15185 295.55662 AVER PROP> 21.08931 -406.82002 250.92852 2.29727 252.10456 AVER INTERN> 81.73133 106.36928 0.00000 35.74347 33.51310 AVER EXTERN> -155.12712 -482.28868 0.00000 -273.09323 0.00000 AVER PRESS> 0.00000 -168.06971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 256.00000 0.35319 8.12839 8.34545 9.84451 FLUC PROP> 0.64524 0.09088 7.94107 0.37638 276.46563 FLUC INTERN> 6.21364 7.18114 0.00000 4.66380 3.72916 FLUC EXTERN> 7.26051 8.61067 0.00000 3.51641 0.00000 FLUC PRESS> 0.00000 184.31042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.90106307E-05 8.90106307E-05 E AT STEP 0 : -406.86457 -406.86457 CORR. COEFFICIENT : 0.28272151 0.28272151 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.49875 245.16745 -654.66620 296.92870 DYNA PROP> 20.53364 -409.26273 251.93629 0.23602 -41.87034 DYNA INTERN> 81.28130 109.05879 0.00000 35.60781 31.90185 DYNA EXTERN> -155.97736 -485.98169 0.00000 -270.55690 0.00000 DYNA PRESS> 0.00000 27.91356 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 -408.76089 237.46490 -646.22578 287.59993 DYNA PROP> 22.10644 -406.57377 244.94804 2.18711 364.24558 DYNA INTERN> 86.13091 102.09101 0.00000 37.22904 42.17209 DYNA EXTERN> -163.22626 -478.35290 0.00000 -272.26968 0.00000 DYNA PRESS> 0.00000 -242.83039 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 -409.42143 246.94906 -656.37048 299.08645 DYNA PROP> 20.92847 -406.89555 253.90865 2.52587 763.23921 DYNA INTERN> 82.43946 114.90637 0.00000 32.61376 32.88336 DYNA EXTERN> -161.13260 -486.21564 0.00000 -271.86519 0.00000 DYNA PRESS> 0.00000 -508.82614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.42143 246.94906 -656.37048 299.08645 DYNA PROP> 20.92847 -406.63644 253.90865 2.78498 763.23921 DYNA INTERN> 82.43946 114.90637 0.00000 32.61376 32.88336 DYNA EXTERN> -161.13260 -486.21564 0.00000 -271.86519 0.00000 DYNA PRESS> 0.00000 -508.82614 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 -408.83151 217.18924 -626.02075 263.04355 DYNA PROP> 21.74793 -406.97475 224.61011 1.85675 346.71417 DYNA INTERN> 84.27016 122.06590 0.00000 39.19389 34.70511 DYNA EXTERN> -146.24337 -484.25064 0.00000 -275.76180 0.00000 DYNA PRESS> 0.00000 -231.14278 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 -409.17053 249.10024 -658.27077 301.69180 DYNA PROP> 20.89036 -406.89031 256.06428 2.28023 191.92739 DYNA INTERN> 76.98560 106.06218 0.00000 34.30995 32.75940 DYNA EXTERN> -154.67766 -478.00594 0.00000 -275.70430 0.00000 DYNA PRESS> 0.00000 -127.95159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17053 249.10024 -658.27077 301.69180 DYNA PROP> 20.89036 -406.84673 256.06428 2.32380 191.92739 DYNA INTERN> 76.98560 106.06218 0.00000 34.30995 32.75940 DYNA EXTERN> -154.67766 -478.00594 0.00000 -275.70430 0.00000 DYNA PRESS> 0.00000 -127.95159 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 -409.19949 237.71744 -646.91693 287.90579 DYNA PROP> 19.86311 -406.75721 244.40885 2.44229 191.19713 DYNA INTERN> 71.26415 118.20353 0.00000 32.65403 32.55575 DYNA EXTERN> -158.82719 -470.16705 0.00000 -272.60015 0.00000 DYNA PRESS> 0.00000 -127.46475 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 -409.20725 238.06358 -647.27082 288.32501 DYNA PROP> 21.06571 -406.94392 245.17150 2.26332 655.52839 DYNA INTERN> 91.16678 110.03636 0.00000 36.01856 36.48102 DYNA EXTERN> -171.74221 -470.26217 0.00000 -278.96916 0.00000 DYNA PRESS> 0.00000 -437.01892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20725 238.06358 -647.27082 288.32501 DYNA PROP> 21.06571 -406.14947 245.17150 3.05778 655.52839 DYNA INTERN> 91.16678 110.03636 0.00000 36.01856 36.48102 DYNA EXTERN> -171.74221 -470.26217 0.00000 -278.96916 0.00000 DYNA PRESS> 0.00000 -437.01892 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 -409.14609 237.83620 -646.98229 288.04962 DYNA PROP> 21.11784 -406.83064 244.83911 2.31545 216.99023 DYNA INTERN> 85.87095 97.66368 0.00000 38.58456 33.57807 DYNA EXTERN> -141.79301 -487.56403 0.00000 -273.32251 0.00000 DYNA PRESS> 0.00000 -144.66015 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 -408.61185 233.43531 -642.04716 282.71960 DYNA PROP> 22.20383 -406.91635 241.34302 1.69550 42.19696 DYNA INTERN> 91.33215 107.31986 0.00000 33.80165 37.09169 DYNA EXTERN> -152.36723 -487.36198 0.00000 -271.86331 0.00000 DYNA PRESS> 0.00000 -28.13130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.61185 233.43531 -642.04716 282.71960 DYNA PROP> 22.20383 -405.06307 241.34302 3.54878 42.19696 DYNA INTERN> 91.33215 107.31986 0.00000 33.80165 37.09169 DYNA EXTERN> -152.36723 -487.36198 0.00000 -271.86331 0.00000 DYNA PRESS> 0.00000 -28.13130 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 -409.09697 241.73576 -650.83273 292.77249 DYNA PROP> 21.92513 -406.82768 249.26067 2.26929 209.26508 DYNA INTERN> 85.04485 107.84072 0.00000 35.21080 32.33580 DYNA EXTERN> -144.78275 -498.72383 0.00000 -267.75833 0.00000 DYNA PRESS> 0.00000 -139.51006 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 -409.50729 231.80271 -641.31000 280.74231 DYNA PROP> 21.01171 -406.64369 238.90784 2.86360 380.86022 DYNA INTERN> 79.90085 124.85642 0.00000 36.21625 28.33742 DYNA EXTERN> -154.88142 -485.04807 0.00000 -270.69144 0.00000 DYNA PRESS> 0.00000 -253.90681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.18445 243.28473 -652.46918 294.64848 AVER PROP> 21.12197 -406.81064 250.40612 2.37381 266.49408 AVER INTERN> 82.35547 107.74738 0.00000 34.09231 33.49577 AVER EXTERN> -155.08250 -481.98540 0.00000 -273.09220 0.00000 AVER PRESS> 0.00000 -177.66272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 258.00000 0.37145 8.37319 8.59886 10.14099 FLUC PROP> 0.63700 0.12511 8.18191 0.38543 302.92674 FLUC INTERN> 6.74743 7.07669 0.00000 3.62290 3.72292 FLUC EXTERN> 6.31435 6.53350 0.00000 2.94434 0.00000 FLUC PRESS> 0.00000 201.95116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.11804286E-04 -1.11804286E-04 E AT STEP 0 : -406.75468 -406.75468 CORR. COEFFICIENT : -0.25796873 -0.25796873 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50729 231.80271 -641.31000 280.74231 DYNA PROP> 21.01171 -408.78848 238.90784 0.71882 380.86022 DYNA INTERN> 79.90085 124.85642 0.00000 36.21625 28.33742 DYNA EXTERN> -154.88142 -485.04807 0.00000 -270.69144 0.00000 DYNA PRESS> 0.00000 -253.90681 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 -409.27514 257.64186 -666.91700 312.03678 DYNA PROP> 20.77048 -406.61379 264.85615 2.66134 -291.85401 DYNA INTERN> 77.39375 107.35317 0.00000 28.23656 33.44873 DYNA EXTERN> -148.45434 -499.10049 0.00000 -265.79438 0.00000 DYNA PRESS> 0.00000 194.56934 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 -409.15450 242.64270 -651.79720 293.87091 DYNA PROP> 21.50402 -406.66035 250.26383 2.49415 -43.10078 DYNA INTERN> 77.93672 113.87243 0.00000 30.20103 38.70160 DYNA EXTERN> -150.12380 -489.82323 0.00000 -272.56194 0.00000 DYNA PRESS> 0.00000 28.73386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.15450 242.64270 -651.79720 293.87091 DYNA PROP> 21.50402 -406.84879 250.26383 2.30571 -43.10078 DYNA INTERN> 77.93672 113.87243 0.00000 30.20103 38.70160 DYNA EXTERN> -150.12380 -489.82323 0.00000 -272.56194 0.00000 DYNA PRESS> 0.00000 28.73386 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 -408.94913 249.63378 -658.58291 302.33798 DYNA PROP> 21.90207 -406.58509 257.31652 2.36404 90.79817 DYNA INTERN> 77.81155 119.58189 0.00000 32.15807 33.07803 DYNA EXTERN> -157.58498 -490.77447 0.00000 -272.85300 0.00000 DYNA PRESS> 0.00000 -60.53211 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 -408.99263 241.18181 -650.17444 292.10158 DYNA PROP> 22.07082 -406.69741 248.83415 2.29523 245.72970 DYNA INTERN> 82.14927 111.00904 0.00000 31.05847 38.20927 DYNA EXTERN> -163.92609 -473.60965 0.00000 -275.06475 0.00000 DYNA PRESS> 0.00000 -163.81980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.99263 241.18181 -650.17444 292.10158 DYNA PROP> 22.07082 -409.86603 248.83415 -0.87340 245.72970 DYNA INTERN> 82.14927 111.00904 0.00000 31.05847 38.20927 DYNA EXTERN> -163.92609 -473.60965 0.00000 -275.06475 0.00000 DYNA PRESS> 0.00000 -163.81980 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 -408.51330 231.56427 -640.07757 280.45353 DYNA PROP> 22.50879 -406.76462 239.82170 1.74868 256.38558 DYNA INTERN> 80.47885 124.09210 0.00000 34.88441 35.41655 DYNA EXTERN> -161.06055 -478.50715 0.00000 -275.38177 0.00000 DYNA PRESS> 0.00000 -170.92372 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 -409.31081 255.59618 -664.90699 309.55921 DYNA PROP> 21.03075 -406.50506 262.80305 2.80574 639.07384 DYNA INTERN> 83.70343 112.69590 0.00000 27.14708 29.72071 DYNA EXTERN> -167.60194 -474.70535 0.00000 -275.86682 0.00000 DYNA PRESS> 0.00000 -426.04922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31081 255.59618 -664.90699 309.55921 DYNA PROP> 21.03075 -407.26233 262.80305 2.04848 639.07384 DYNA INTERN> 83.70343 112.69590 0.00000 27.14708 29.72071 DYNA EXTERN> -167.60194 -474.70535 0.00000 -275.86682 0.00000 DYNA PRESS> 0.00000 -426.04922 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 -408.63186 235.73854 -644.37040 285.50910 DYNA PROP> 22.20937 -406.62043 243.45598 2.01142 404.79281 DYNA INTERN> 85.18673 108.37850 0.00000 31.66043 39.12904 DYNA EXTERN> -149.91647 -483.54176 0.00000 -275.26687 0.00000 DYNA PRESS> 0.00000 -269.86187 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 -408.85155 231.18948 -640.04103 279.99962 DYNA PROP> 21.68230 -406.50829 238.42843 2.34326 -1.64449 DYNA INTERN> 82.48796 106.62486 0.00000 43.88340 36.12531 DYNA EXTERN> -155.17150 -479.65590 0.00000 -274.33517 0.00000 DYNA PRESS> 0.00000 1.09633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85155 231.18948 -640.04103 279.99962 DYNA PROP> 21.68230 -406.14546 238.42843 2.70609 -1.64449 DYNA INTERN> 82.48796 106.62486 0.00000 43.88340 36.12531 DYNA EXTERN> -155.17150 -479.65590 0.00000 -274.33517 0.00000 DYNA PRESS> 0.00000 1.09633 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 -409.34696 252.40322 -661.75018 305.69212 DYNA PROP> 21.00557 -406.39989 259.11675 2.94707 -130.49623 DYNA INTERN> 70.37543 105.55382 0.00000 31.94619 39.93654 DYNA EXTERN> -156.57449 -482.15411 0.00000 -270.83355 0.00000 DYNA PRESS> 0.00000 86.99748 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 -408.38887 243.11180 -651.50067 294.43905 DYNA PROP> 22.88740 -406.51095 250.84661 1.87792 258.13550 DYNA INTERN> 92.89724 99.56989 0.00000 36.60077 33.57416 DYNA EXTERN> -152.01407 -496.35153 0.00000 -265.77713 0.00000 DYNA PRESS> 0.00000 -172.09033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.05521 245.36683 -654.42204 297.17017 AVER PROP> 21.61426 -406.58402 252.78168 2.47119 250.15207 AVER INTERN> 82.28121 110.33988 0.00000 32.31202 34.18883 AVER EXTERN> -156.56993 -484.25950 0.00000 -272.71454 0.00000 AVER PRESS> 0.00000 -166.76805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 260.00000 0.41304 8.39683 8.66943 10.16962 FLUC PROP> 0.62139 0.08183 8.15716 0.43689 244.69614 FLUC INTERN> 5.86380 7.71664 0.00000 4.35549 3.85150 FLUC EXTERN> 6.77301 7.80321 0.00000 2.69496 0.00000 FLUC PRESS> 0.00000 163.13076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62017555E-04 1.62017555E-04 E AT STEP 0 : -406.66511 -406.66511 CORR. COEFFICIENT : 0.57157823 0.57157823 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.38887 243.11180 -651.50067 294.43905 DYNA PROP> 22.88740 -406.99376 250.84661 1.39511 258.13550 DYNA INTERN> 92.89724 99.56989 0.00000 36.60077 33.57416 DYNA EXTERN> -152.01407 -496.35153 0.00000 -265.77713 0.00000 DYNA PRESS> 0.00000 -172.09033 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 -409.20422 247.10193 -656.30615 299.27160 DYNA PROP> 20.83280 -406.51957 253.92609 2.68465 400.46650 DYNA INTERN> 77.18488 104.67285 0.00000 40.23593 32.93845 DYNA EXTERN> -149.93386 -494.06290 0.00000 -267.34151 0.00000 DYNA PRESS> 0.00000 -266.97767 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 -408.64824 245.84924 -654.49748 297.75443 DYNA PROP> 21.72336 -406.45455 253.16703 2.19369 161.66745 DYNA INTERN> 86.13717 115.91507 0.00000 25.60361 38.27015 DYNA EXTERN> -162.73119 -494.69144 0.00000 -263.00086 0.00000 DYNA PRESS> 0.00000 -107.77830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.64824 245.84924 -654.49748 297.75443 DYNA PROP> 21.72336 -404.35023 253.16703 4.29801 161.66745 DYNA INTERN> 86.13717 115.91507 0.00000 25.60361 38.27015 DYNA EXTERN> -162.73119 -494.69144 0.00000 -263.00086 0.00000 DYNA PRESS> 0.00000 -107.77830 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 -408.48906 237.17197 -645.66103 287.24516 DYNA PROP> 21.99911 -406.68791 244.63190 1.80115 840.59817 DYNA INTERN> 89.74872 118.09187 0.00000 35.55189 29.81522 DYNA EXTERN> -168.38340 -479.04358 0.00000 -271.44175 0.00000 DYNA PRESS> 0.00000 -560.39878 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 -408.74044 229.96909 -638.70953 278.52157 DYNA PROP> 21.26689 -406.56008 237.08648 2.18036 -174.81721 DYNA INTERN> 84.29845 119.32966 0.00000 34.55919 35.62541 DYNA EXTERN> -154.04511 -494.30882 0.00000 -264.16831 0.00000 DYNA PRESS> 0.00000 116.54480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.74044 229.96909 -638.70953 278.52157 DYNA PROP> 21.26689 -407.19707 237.08648 1.54337 -174.81721 DYNA INTERN> 84.29845 119.32966 0.00000 34.55919 35.62541 DYNA EXTERN> -154.04511 -494.30882 0.00000 -264.16831 0.00000 DYNA PRESS> 0.00000 116.54480 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 -408.83093 245.33604 -654.16697 297.13287 DYNA PROP> 21.12184 -406.48695 252.34542 2.34398 278.39310 DYNA INTERN> 84.85129 107.71565 0.00000 39.42526 36.99372 DYNA EXTERN> -168.00928 -490.71782 0.00000 -264.42578 0.00000 DYNA PRESS> 0.00000 -185.59540 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 -408.54146 245.42783 -653.96929 297.24405 DYNA PROP> 21.14866 -406.39563 252.85285 2.14583 644.86648 DYNA INTERN> 80.03094 114.49545 0.00000 38.91268 32.77062 DYNA EXTERN> -163.63481 -493.30668 0.00000 -263.23749 0.00000 DYNA PRESS> 0.00000 -429.91099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54146 245.42783 -653.96929 297.24405 DYNA PROP> 21.14866 -404.98290 252.85285 3.55855 644.86648 DYNA INTERN> 80.03094 114.49545 0.00000 38.91268 32.77062 DYNA EXTERN> -163.63481 -493.30668 0.00000 -263.23749 0.00000 DYNA PRESS> 0.00000 -429.91099 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 -409.21490 244.07404 -653.28894 295.60444 DYNA PROP> 20.58157 -406.46225 250.93097 2.75265 616.02707 DYNA INTERN> 78.67951 104.00181 0.00000 47.54654 30.09261 DYNA EXTERN> -167.55470 -483.24072 0.00000 -262.81400 0.00000 DYNA PRESS> 0.00000 -410.68472 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 -408.58835 247.62790 -656.21625 299.90862 DYNA PROP> 21.60646 -406.47120 255.07983 2.11715 338.88988 DYNA INTERN> 75.36968 117.89068 0.00000 34.43706 34.64520 DYNA EXTERN> -173.85974 -478.63077 0.00000 -266.06836 0.00000 DYNA PRESS> 0.00000 -225.92659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58835 247.62790 -656.21625 299.90862 DYNA PROP> 21.60646 -405.73375 255.07983 2.85460 338.88988 DYNA INTERN> 75.36968 117.89068 0.00000 34.43706 34.64520 DYNA EXTERN> -173.85974 -478.63077 0.00000 -266.06836 0.00000 DYNA PRESS> 0.00000 -225.92659 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 -408.88486 233.11911 -642.00398 282.33664 DYNA PROP> 20.75141 -406.41264 239.94483 2.47222 -223.73760 DYNA INTERN> 70.69021 118.54764 0.00000 34.00628 38.76372 DYNA EXTERN> -157.15350 -480.75559 0.00000 -266.10274 0.00000 DYNA PRESS> 0.00000 149.15840 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 -409.31791 251.38225 -660.70016 304.45561 DYNA PROP> 20.69949 -406.46404 257.88674 2.85386 408.92400 DYNA INTERN> 79.66402 102.73156 0.00000 37.82063 30.78050 DYNA EXTERN> -169.08453 -476.34728 0.00000 -266.26505 0.00000 DYNA PRESS> 0.00000 -272.61600 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 262.00000 -408.85174 245.26448 -654.11622 297.04622 AVER PROP> 21.17905 -406.48969 252.34858 2.36204 250.62496 AVER INTERN> 79.86271 110.08342 0.00000 35.73023 34.30418 AVER EXTERN> -162.16235 -486.40266 0.00000 -265.53174 0.00000 AVER PRESS> 0.00000 -167.08330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 262.00000 0.33862 8.05718 8.28173 9.75826 FLUC PROP> 0.58648 0.06711 7.86662 0.36271 258.20627 FLUC INTERN> 5.98328 7.08714 0.00000 4.37493 3.96036 FLUC EXTERN> 5.70193 5.79137 0.00000 2.55894 0.00000 FLUC PRESS> 0.00000 172.13751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.54920790E-05 9.54920790E-05 E AT STEP 0 : -406.53749 -406.53749 CORR. COEFFICIENT : 0.41076534 0.41076534 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31791 251.38225 -660.70016 304.45561 DYNA PROP> 20.69949 -408.46398 257.88674 0.85393 408.92400 DYNA INTERN> 79.66402 102.73156 0.00000 37.82063 30.78050 DYNA EXTERN> -169.08453 -476.34728 0.00000 -266.26505 0.00000 DYNA PRESS> 0.00000 -272.61600 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 -408.77362 254.56155 -663.33517 308.30614 DYNA PROP> 20.68635 -406.32288 261.50874 2.45074 407.81087 DYNA INTERN> 74.89318 111.42103 0.00000 30.88064 36.41979 DYNA EXTERN> -168.33950 -483.42724 0.00000 -265.18308 0.00000 DYNA PRESS> 0.00000 -271.87391 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 -408.78172 237.38038 -646.16210 287.49757 DYNA PROP> 20.52309 -406.27493 244.17428 2.50679 -11.01584 DYNA INTERN> 72.89044 113.27828 0.00000 32.63977 33.08711 DYNA EXTERN> -154.04609 -480.16439 0.00000 -263.84722 0.00000 DYNA PRESS> 0.00000 7.34390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.78172 237.38038 -646.16210 287.49757 DYNA PROP> 20.52309 -408.67238 244.17428 0.10934 -11.01584 DYNA INTERN> 72.89044 113.27828 0.00000 32.63977 33.08711 DYNA EXTERN> -154.04609 -480.16439 0.00000 -263.84722 0.00000 DYNA PRESS> 0.00000 7.34390 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 -409.08809 250.32975 -659.41784 303.18089 DYNA PROP> 20.20614 -406.18707 256.82000 2.90102 800.58802 DYNA INTERN> 80.93805 113.80337 0.00000 35.63455 35.69740 DYNA EXTERN> -176.57057 -484.60829 0.00000 -264.31235 0.00000 DYNA PRESS> 0.00000 -533.72535 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 -409.62637 260.31888 -669.94525 315.27899 DYNA PROP> 19.06730 -406.30686 266.36678 3.31951 61.02377 DYNA INTERN> 59.29196 108.33842 0.00000 26.74816 40.05164 DYNA EXTERN> -149.60217 -485.80676 0.00000 -268.96649 0.00000 DYNA PRESS> 0.00000 -40.68252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62637 260.31888 -669.94525 315.27899 DYNA PROP> 19.06730 -408.93132 266.36678 0.69505 61.02377 DYNA INTERN> 59.29196 108.33842 0.00000 26.74816 40.05164 DYNA EXTERN> -149.60217 -485.80676 0.00000 -268.96649 0.00000 DYNA PRESS> 0.00000 -40.68252 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 -408.90753 247.73547 -656.64300 300.03889 DYNA PROP> 20.87580 -406.30594 254.35633 2.60159 -383.51194 DYNA INTERN> 74.68110 108.44333 0.00000 35.27313 41.24055 DYNA EXTERN> -153.42046 -498.94467 0.00000 -263.91598 0.00000 DYNA PRESS> 0.00000 255.67462 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 -408.57527 245.84400 -654.41927 297.74808 DYNA PROP> 21.15379 -406.44336 252.80894 2.13191 527.74718 DYNA INTERN> 81.15901 102.23734 0.00000 33.21889 41.50562 DYNA EXTERN> -162.98122 -487.26845 0.00000 -262.29045 0.00000 DYNA PRESS> 0.00000 -351.83145 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> 131600 263.20000 -408.57527 245.84400 -654.41927 297.74808 DYNA PROP> 21.15379 -409.11670 252.80894 -0.54143 527.74718 DYNA INTERN> 81.15901 102.23734 0.00000 33.21889 41.50562 DYNA EXTERN> -162.98122 -487.26845 0.00000 -262.29045 0.00000 DYNA PRESS> 0.00000 -351.83145 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 -408.75878 249.81650 -658.57529 302.55928 DYNA PROP> 19.97217 -406.21298 256.16512 2.54581 204.94756 DYNA INTERN> 71.92216 105.10116 0.00000 31.76860 36.79995 DYNA EXTERN> -156.96025 -485.65242 0.00000 -261.55449 0.00000 DYNA PRESS> 0.00000 -136.63170 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 -408.73916 262.53980 -671.27896 317.96880 DYNA PROP> 20.52654 -406.31270 269.15931 2.42645 143.21873 DYNA INTERN> 73.77947 100.81535 0.00000 34.07318 32.78458 DYNA EXTERN> -165.85865 -483.11540 0.00000 -263.75749 0.00000 DYNA PRESS> 0.00000 -95.47915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.73916 262.53980 -671.27896 317.96880 DYNA PROP> 20.52654 -407.84443 269.15931 0.89473 143.21873 DYNA INTERN> 73.77947 100.81535 0.00000 34.07318 32.78458 DYNA EXTERN> -165.85865 -483.11540 0.00000 -263.75749 0.00000 DYNA PRESS> 0.00000 -95.47915 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 -409.13394 246.15873 -655.29267 298.12926 DYNA PROP> 20.15535 -406.30464 252.42904 2.82929 137.24665 DYNA INTERN> 76.97756 108.37110 0.00000 29.83398 30.97183 DYNA EXTERN> -156.77795 -477.06553 0.00000 -267.60365 0.00000 DYNA PRESS> 0.00000 -91.49777 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 -408.18398 233.60604 -641.79002 282.92637 DYNA PROP> 22.01203 -406.43447 241.24743 1.74951 776.44623 DYNA INTERN> 95.07806 97.65175 0.00000 42.81052 38.10922 DYNA EXTERN> -164.25750 -481.10568 0.00000 -270.07639 0.00000 DYNA PRESS> 0.00000 -517.63082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.62264 243.96918 -652.59182 295.47744 AVER PROP> 20.85504 -406.33238 250.83706 2.29026 241.00761 AVER INTERN> 79.60729 109.35554 0.00000 33.84334 35.60016 AVER EXTERN> -161.52845 -484.72408 0.00000 -264.74564 0.00000 AVER PRESS> 0.00000 -160.67174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 264.00000 0.36953 8.63628 8.86348 10.45963 FLUC PROP> 0.61427 0.08205 8.44187 0.39244 243.37132 FLUC INTERN> 5.82527 7.12533 0.00000 4.06718 4.55745 FLUC EXTERN> 6.54793 6.85990 0.00000 3.10295 0.00000 FLUC PRESS> 0.00000 162.24755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.07875496E-05 -9.07875496E-05 E AT STEP 0 : -406.28694 -406.28694 CORR. COEFFICIENT : -0.31939953 -0.31939953 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.18398 233.60604 -641.79002 282.92637 DYNA PROP> 22.01203 -401.76838 241.24743 6.41560 776.44623 DYNA INTERN> 95.07806 97.65175 0.00000 42.81052 38.10922 DYNA EXTERN> -164.25750 -481.10568 0.00000 -270.07639 0.00000 DYNA PRESS> 0.00000 -517.63082 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 -408.60985 240.26185 -648.87170 290.98739 DYNA PROP> 20.78115 -406.35382 247.37264 2.25603 -105.50768 DYNA INTERN> 82.48255 113.43897 0.00000 32.59981 30.07830 DYNA EXTERN> -152.69740 -487.98358 0.00000 -266.79035 0.00000 DYNA PRESS> 0.00000 70.33845 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 -408.26128 228.32738 -636.58866 276.53325 DYNA PROP> 22.00205 -406.58772 235.90691 1.67357 -289.67364 DYNA INTERN> 88.75616 102.77605 0.00000 32.19888 37.20967 DYNA EXTERN> -139.90558 -485.58480 0.00000 -272.03904 0.00000 DYNA PRESS> 0.00000 193.11576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.26128 228.32738 -636.58866 276.53325 DYNA PROP> 22.00205 -407.51886 235.90691 0.74243 -289.67364 DYNA INTERN> 88.75616 102.77605 0.00000 32.19888 37.20967 DYNA EXTERN> -139.90558 -485.58480 0.00000 -272.03904 0.00000 DYNA PRESS> 0.00000 193.11576 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 -408.55105 243.61259 -652.16364 295.04556 DYNA PROP> 21.45885 -406.53068 250.90073 2.02037 38.91942 DYNA INTERN> 83.75140 103.33279 0.00000 31.01949 27.43380 DYNA EXTERN> -155.72956 -474.28992 0.00000 -267.68164 0.00000 DYNA PRESS> 0.00000 -25.94628 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 -408.58334 244.02845 -652.61179 295.54922 DYNA PROP> 21.30286 -406.46174 251.22859 2.12161 458.50662 DYNA INTERN> 81.95365 111.30656 0.00000 33.22334 34.63119 DYNA EXTERN> -169.94392 -479.74855 0.00000 -264.03406 0.00000 DYNA PRESS> 0.00000 -305.67108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58334 244.02845 -652.61179 295.54922 DYNA PROP> 21.30286 -406.37758 251.22859 2.20577 458.50662 DYNA INTERN> 81.95365 111.30656 0.00000 33.22334 34.63119 DYNA EXTERN> -169.94392 -479.74855 0.00000 -264.03406 0.00000 DYNA PRESS> 0.00000 -305.67108 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 -408.22745 233.56737 -641.79482 282.87954 DYNA PROP> 21.72971 -406.49380 240.90440 1.73365 318.15866 DYNA INTERN> 84.32163 102.36800 0.00000 32.01113 42.89216 DYNA EXTERN> -169.83365 -471.24863 0.00000 -262.30546 0.00000 DYNA PRESS> 0.00000 -212.10577 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 -408.55666 241.96283 -650.51948 293.04749 DYNA PROP> 21.04599 -406.43971 249.06131 2.11694 267.09522 DYNA INTERN> 80.19652 99.36410 0.00000 28.43049 40.34839 DYNA EXTERN> -165.49207 -468.64627 0.00000 -264.72063 0.00000 DYNA PRESS> 0.00000 -178.06348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55666 241.96283 -650.51948 293.04749 DYNA PROP> 21.04599 -406.23573 249.06131 2.32092 267.09522 DYNA INTERN> 80.19652 99.36410 0.00000 28.43049 40.34839 DYNA EXTERN> -165.49207 -468.64627 0.00000 -264.72063 0.00000 DYNA PRESS> 0.00000 -178.06348 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 -408.08888 223.32183 -631.41071 270.47090 DYNA PROP> 21.44854 -406.50327 230.97931 1.58560 442.40885 DYNA INTERN> 86.09520 115.42888 0.00000 40.26776 35.18646 DYNA EXTERN> -162.48140 -477.98207 0.00000 -267.92554 0.00000 DYNA PRESS> 0.00000 -294.93923 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 -409.21513 252.45526 -661.67039 305.75516 DYNA PROP> 20.59377 -406.50273 259.14012 2.71240 524.15668 DYNA INTERN> 87.17457 97.26017 0.00000 43.61700 25.05618 DYNA EXTERN> -163.41772 -481.91495 0.00000 -269.44564 0.00000 DYNA PRESS> 0.00000 -349.43779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04119 OLD TEMPERATURE - 305.7552 NEW TEMPERATURE - 331.4630 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9747502 VELOCITY : 2.48743912E-14 -5.91783843E-14 -1.52665660E-02 ANGULAR MOMENTUM : -216.46072 -390.30390 3.50934697E-10 KINETIC ENERGY : 0.40986943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.60922 273.06118 -661.67039 330.71152 DYNA PROP> 20.59377 -386.37947 279.75380 2.22974 526.85286 DYNA INTERN> 87.17457 97.26017 0.00000 43.61700 25.05618 DYNA EXTERN> -163.41772 -481.91495 0.00000 -269.44564 0.00000 DYNA PRESS> 0.00000 -351.23524 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 -387.64995 241.44634 -629.09629 292.42196 DYNA PROP> 21.19776 -385.37824 248.78617 2.27171 72.85605 DYNA INTERN> 79.83539 112.22429 0.00000 40.98445 33.90909 DYNA EXTERN> -142.20381 -485.78573 0.00000 -268.05995 0.00000 DYNA PRESS> 0.00000 -48.57070 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 -387.43160 237.23321 -624.66481 287.31933 DYNA PROP> 21.52362 -385.37958 244.74955 2.05202 328.20529 DYNA INTERN> 87.35498 109.07575 0.00000 42.51216 38.19480 DYNA EXTERN> -154.51708 -478.13543 0.00000 -269.14999 0.00000 DYNA PRESS> 0.00000 -218.80353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.58491 243.58233 -648.16724 295.00892 AVER PROP> 20.99689 -402.24942 250.59355 2.33549 247.45446 AVER INTERN> 80.25925 106.67289 0.00000 34.22797 34.52848 AVER EXTERN> -158.75549 -478.02708 0.00000 -267.07327 0.00000 AVER PRESS> 0.00000 -164.96964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 266.00000 8.39334 9.65307 9.01104 11.69108 FLUC PROP> 0.57324 8.42196 9.55054 0.37158 247.08116 FLUC INTERN> 5.74847 6.82287 0.00000 4.72643 4.07538 FLUC EXTERN> 7.79101 7.68364 0.00000 3.38897 0.00000 FLUC PRESS> 0.00000 164.72077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02390997E-02 2.02390997E-02 E AT STEP 0 : -412.37909 -412.37909 CORR. COEFFICIENT : 0.69372513 0.69372513 VELOCITIES HAVE BEEN SCALED - 0.97558 OLD TEMPERATURE - 287.3193 NEW TEMPERATURE - 273.4603 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9777699 VELOCITY : -1.60676466E-15 -1.04798607E-16 -6.66179093E-04 ANGULAR MOMENTUM : 22.424390 -68.682978 -2.83671287E-11 KINETIC ENERGY : 7.80449500E-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> 133000 266.00000 -398.88096 225.78385 -624.66481 273.45272 DYNA PROP> 21.52362 -396.37676 233.29790 2.50420 326.85977 DYNA INTERN> 87.35498 109.07575 0.00000 42.51216 38.19480 DYNA EXTERN> -154.51708 -478.13543 0.00000 -269.14999 0.00000 DYNA PRESS> 0.00000 -217.90652 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 -399.55082 252.24310 -651.79392 305.49820 DYNA PROP> 19.84680 -396.72646 258.68077 2.82436 -19.75634 DYNA INTERN> 68.61597 124.69290 0.00000 47.71799 34.40362 DYNA EXTERN> -166.06689 -498.59798 0.00000 -262.55954 0.00000 DYNA PRESS> 0.00000 13.17089 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 -398.39774 242.77805 -641.17579 294.03483 DYNA PROP> 21.39991 -396.77071 250.10182 1.62703 -143.10754 DYNA INTERN> 78.55532 114.42393 0.00000 39.42897 40.52553 DYNA EXTERN> -161.05788 -490.69453 0.00000 -262.35713 0.00000 DYNA PRESS> 0.00000 95.40503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.39774 242.77805 -641.17579 294.03483 DYNA PROP> 21.39991 -394.20691 250.10182 4.19083 -143.10754 DYNA INTERN> 78.55532 114.42393 0.00000 39.42897 40.52553 DYNA EXTERN> -161.05788 -490.69453 0.00000 -262.35713 0.00000 DYNA PRESS> 0.00000 95.40503 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 -399.07413 248.62846 -647.70260 301.12042 DYNA PROP> 21.22146 -396.77377 255.49430 2.30037 -210.01084 DYNA INTERN> 73.91088 103.43277 0.00000 36.73494 36.36761 DYNA EXTERN> -153.54810 -484.13753 0.00000 -260.46317 0.00000 DYNA PRESS> 0.00000 140.00723 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 -398.83284 238.41074 -637.24358 288.74547 DYNA PROP> 21.22052 -397.01935 245.67213 1.81349 704.59118 DYNA INTERN> 81.92886 109.58868 0.00000 41.77190 34.98305 DYNA EXTERN> -164.26593 -475.45615 0.00000 -265.79399 0.00000 DYNA PRESS> 0.00000 -469.72746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.83284 238.41074 -637.24358 288.74547 DYNA PROP> 21.22052 -396.07322 245.67213 2.75962 704.59118 DYNA INTERN> 81.92886 109.58868 0.00000 41.77190 34.98305 DYNA EXTERN> -164.26593 -475.45615 0.00000 -265.79399 0.00000 DYNA PRESS> 0.00000 -469.72746 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 -399.68148 254.58537 -654.26685 308.33498 DYNA PROP> 19.63196 -396.99721 261.15966 2.68427 230.54551 DYNA INTERN> 68.93934 113.99878 0.00000 35.41477 35.52665 DYNA EXTERN> -157.90187 -483.83081 0.00000 -266.41370 0.00000 DYNA PRESS> 0.00000 -153.69701 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 -399.73779 240.91917 -640.65696 291.78349 DYNA PROP> 19.83018 -396.99440 247.23752 2.74339 135.98486 DYNA INTERN> 75.56311 113.48900 0.00000 39.93702 38.81686 DYNA EXTERN> -159.24151 -482.45294 0.00000 -266.76851 0.00000 DYNA PRESS> 0.00000 -90.65657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.73779 240.91917 -640.65696 291.78349 DYNA PROP> 19.83018 -398.32639 247.23752 1.41140 135.98486 DYNA INTERN> 75.56311 113.48900 0.00000 39.93702 38.81686 DYNA EXTERN> -159.24151 -482.45294 0.00000 -266.76851 0.00000 DYNA PRESS> 0.00000 -90.65657 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 -399.28593 250.09067 -649.37660 302.89133 DYNA PROP> 20.59718 -396.97941 256.68437 2.30652 -2.84113 DYNA INTERN> 71.56035 105.90579 0.00000 35.44395 39.28888 DYNA EXTERN> -152.41521 -482.91245 0.00000 -266.24790 0.00000 DYNA PRESS> 0.00000 1.89409 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 -399.40229 251.72498 -651.12726 304.87069 DYNA PROP> 20.09328 -396.82507 258.19951 2.57722 350.87833 DYNA INTERN> 71.88717 113.86288 0.00000 39.41717 33.06762 DYNA EXTERN> -169.87796 -471.99676 0.00000 -267.48738 0.00000 DYNA PRESS> 0.00000 -233.91889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.40229 251.72498 -651.12726 304.87069 DYNA PROP> 20.09328 -395.03051 258.19951 4.37177 350.87833 DYNA INTERN> 71.88717 113.86288 0.00000 39.41717 33.06762 DYNA EXTERN> -169.87796 -471.99676 0.00000 -267.48738 0.00000 DYNA PRESS> 0.00000 -233.91889 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 -398.91358 244.70160 -643.61518 296.36449 DYNA PROP> 21.12475 -396.91436 251.69399 1.99921 664.83324 DYNA INTERN> 85.15000 107.85616 0.00000 35.16328 28.93242 DYNA EXTERN> -149.91559 -486.90625 0.00000 -263.89520 0.00000 DYNA PRESS> 0.00000 -443.22216 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 -398.66736 244.31693 -642.98429 295.89861 DYNA PROP> 21.16137 -396.84554 251.54021 1.82182 -153.09159 DYNA INTERN> 72.83782 109.18210 0.00000 41.47350 36.49940 DYNA EXTERN> -144.68399 -495.22970 0.00000 -263.06343 0.00000 DYNA PRESS> 0.00000 102.06106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.14784 245.11118 -644.25902 296.86054 AVER PROP> 20.74965 -396.87448 251.92969 2.27336 256.25525 AVER INTERN> 77.84141 110.90766 0.00000 38.01412 35.45221 AVER EXTERN> -160.20735 -481.40329 0.00000 -264.86378 0.00000 AVER PRESS> 0.00000 -170.83683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 268.00000 0.37361 7.81211 8.01103 9.46146 FLUC PROP> 0.60104 0.11212 7.61402 0.39191 272.34572 FLUC INTERN> 6.12482 7.18243 0.00000 4.13868 4.16531 FLUC EXTERN> 6.35364 6.59310 0.00000 2.12416 0.00000 FLUC PRESS> 0.00000 181.56381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.45108784E-05 -7.45108784E-05 E AT STEP 0 : -396.83719 -396.83719 CORR. COEFFICIENT : -0.19184846 -0.19184846 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.66736 244.31693 -642.98429 295.89861 DYNA PROP> 21.16137 -395.67161 251.54021 2.99575 -153.09159 DYNA INTERN> 72.83782 109.18210 0.00000 41.47350 36.49940 DYNA EXTERN> -144.68399 -495.22970 0.00000 -263.06343 0.00000 DYNA PRESS> 0.00000 102.06106 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 -399.42606 254.60856 -654.03462 308.36306 DYNA PROP> 20.07843 -397.00011 261.25442 2.42596 646.35795 DYNA INTERN> 78.00266 110.20742 0.00000 26.09742 33.24043 DYNA EXTERN> -155.74916 -477.73770 0.00000 -268.09569 0.00000 DYNA PRESS> 0.00000 -430.90530 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 -399.27575 235.95137 -635.22713 285.76687 DYNA PROP> 20.28733 -396.99095 242.63490 2.28481 205.20540 DYNA INTERN> 71.88160 116.72400 0.00000 43.01385 38.66757 DYNA EXTERN> -161.86704 -474.39469 0.00000 -269.25243 0.00000 DYNA PRESS> 0.00000 -136.80360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.27575 235.95137 -635.22713 285.76687 DYNA PROP> 20.28733 -398.24844 242.63490 1.02732 205.20540 DYNA INTERN> 71.88160 116.72400 0.00000 43.01385 38.66757 DYNA EXTERN> -161.86704 -474.39469 0.00000 -269.25243 0.00000 DYNA PRESS> 0.00000 -136.80360 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 -399.41565 250.91283 -650.32848 303.88708 DYNA PROP> 20.00525 -396.87065 257.35506 2.54500 309.40101 DYNA INTERN> 77.44135 109.36894 0.00000 39.05215 29.94367 DYNA EXTERN> -155.10084 -483.44077 0.00000 -267.59298 0.00000 DYNA PRESS> 0.00000 -206.26734 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 -398.93018 259.18005 -658.11023 313.89972 DYNA PROP> 20.19621 -396.76439 265.99608 2.16579 268.46428 DYNA INTERN> 76.70387 113.58428 0.00000 36.85104 29.89786 DYNA EXTERN> -168.76203 -485.05071 0.00000 -261.33455 0.00000 DYNA PRESS> 0.00000 -178.97619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99216 OLD TEMPERATURE - 313.8997 NEW TEMPERATURE - 308.9961 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.2645549 VELOCITY : -1.53528696E-14 4.13537828E-15 -6.31090134E-03 ANGULAR MOMENTUM : -72.292574 -326.83443 1.19088993E-10 KINETIC ENERGY : 7.00399117E-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> 134400 268.80000 -403.17777 254.93245 -658.11023 308.75534 DYNA PROP> 20.19621 -400.90846 261.74764 2.26931 268.03825 DYNA INTERN> 76.70387 113.58428 0.00000 36.85104 29.89786 DYNA EXTERN> -168.76203 -485.05071 0.00000 -261.33455 0.00000 DYNA PRESS> 0.00000 -178.69216 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 -403.03462 238.85849 -641.89311 289.28775 DYNA PROP> 21.38466 -401.07341 245.83880 1.96121 262.85152 DYNA INTERN> 89.52119 123.89114 0.00000 31.94917 28.09302 DYNA EXTERN> -160.14139 -493.82478 0.00000 -261.38145 0.00000 DYNA PRESS> 0.00000 -175.23435 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 -403.65468 246.50561 -650.16029 298.54938 DYNA PROP> 20.53335 -401.20382 252.92488 2.45086 161.78519 DYNA INTERN> 77.58992 122.72415 0.00000 38.18612 32.09412 DYNA EXTERN> -165.29022 -491.01252 0.00000 -264.45187 0.00000 DYNA PRESS> 0.00000 -107.85679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99306 OLD TEMPERATURE - 298.5494 NEW TEMPERATURE - 294.4219 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.2654102 VELOCITY : -1.83145035E-15 4.91335010E-15 -8.22248050E-04 ANGULAR MOMENTUM : -26.485010 -58.623480 3.61781204E-11 KINETIC ENERGY : 1.18896348E-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> 134600 269.20000 -407.06847 243.09182 -650.16029 294.41484 DYNA PROP> 20.53335 -404.92589 249.51047 2.14258 161.39951 DYNA INTERN> 77.58992 122.72415 0.00000 38.18612 32.09412 DYNA EXTERN> -165.29022 -491.01252 0.00000 -264.45187 0.00000 DYNA PRESS> 0.00000 -107.59967 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 -406.68721 238.36180 -645.04901 288.68620 DYNA PROP> 20.74760 -404.81468 245.38065 1.87253 237.15154 DYNA INTERN> 79.00667 111.99667 0.00000 28.44326 40.25112 DYNA EXTERN> -154.47111 -484.60462 0.00000 -265.67101 0.00000 DYNA PRESS> 0.00000 -158.10103 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 -407.28618 262.63133 -669.91752 318.07966 DYNA PROP> 20.32159 -404.95350 269.17298 2.33268 -146.02382 DYNA INTERN> 74.31708 101.21597 0.00000 31.76875 27.27399 DYNA EXTERN> -141.61729 -495.52446 0.00000 -267.35155 0.00000 DYNA PRESS> 0.00000 97.34921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28618 262.63133 -669.91752 318.07966 DYNA PROP> 20.32159 -404.27543 269.17298 3.01075 -146.02382 DYNA INTERN> 74.31708 101.21597 0.00000 31.76875 27.27399 DYNA EXTERN> -141.61729 -495.52446 0.00000 -267.35155 0.00000 DYNA PRESS> 0.00000 97.34921 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 -407.09824 242.09605 -649.19429 293.20884 DYNA PROP> 20.49829 -404.84354 248.66647 2.25470 172.70352 DYNA INTERN> 73.01641 107.95542 0.00000 37.16629 38.50245 DYNA EXTERN> -160.28176 -473.01555 0.00000 -272.53755 0.00000 DYNA PRESS> 0.00000 -115.13568 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 -406.25591 233.98345 -640.23936 283.38347 DYNA PROP> 21.55214 -404.78386 241.31719 1.47205 382.71955 DYNA INTERN> 85.74514 107.53067 0.00000 39.19542 36.39432 DYNA EXTERN> -160.65325 -480.00300 0.00000 -268.44867 0.00000 DYNA PRESS> 0.00000 -255.14637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.13242 245.86338 -648.99580 297.77156 AVER PROP> 20.57651 -400.89591 252.57407 2.23651 234.69041 AVER INTERN> 77.73471 111.99917 0.00000 35.84907 33.62462 AVER EXTERN> -159.06711 -482.72355 0.00000 -266.41270 0.00000 AVER PRESS> 0.00000 -156.46027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 270.00000 3.53891 8.94209 8.60538 10.83000 FLUC PROP> 0.53697 3.55336 8.81052 0.36292 236.28083 FLUC INTERN> 5.65191 7.06031 0.00000 4.61127 4.19614 FLUC EXTERN> 7.05751 8.02095 0.00000 3.42546 0.00000 FLUC PRESS> 0.00000 157.52056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.14363829E-02 -1.14363829E-02 E AT STEP 0 : -395.17200 -395.17200 CORR. COEFFICIENT : -0.92909150 -0.92909150 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.25591 233.98345 -640.23936 283.38347 DYNA PROP> 21.55214 -404.19931 241.31719 2.05660 382.71955 DYNA INTERN> 85.74514 107.53067 0.00000 39.19542 36.39432 DYNA EXTERN> -160.65325 -480.00300 0.00000 -268.44867 0.00000 DYNA PRESS> 0.00000 -255.14637 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 -405.79301 227.15595 -632.94896 275.11450 DYNA PROP> 21.98284 -404.81100 235.17678 0.98201 -37.97387 DYNA INTERN> 87.06456 112.97033 0.00000 34.99546 33.94132 DYNA EXTERN> -166.89026 -467.19353 0.00000 -267.83686 0.00000 DYNA PRESS> 0.00000 25.31591 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 -407.42550 251.17327 -658.59876 304.20250 DYNA PROP> 19.82979 -404.57231 257.54686 2.85318 379.43283 DYNA INTERN> 73.10933 102.48462 0.00000 42.05735 33.34916 DYNA EXTERN> -163.46000 -477.80028 0.00000 -268.33894 0.00000 DYNA PRESS> 0.00000 -252.95522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42550 251.17327 -658.59876 304.20250 DYNA PROP> 19.82979 -404.89457 257.54686 2.53093 379.43283 DYNA INTERN> 73.10933 102.48462 0.00000 42.05735 33.34916 DYNA EXTERN> -163.46000 -477.80028 0.00000 -268.33894 0.00000 DYNA PRESS> 0.00000 -252.95522 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 -407.17481 248.66461 -655.83942 301.16419 DYNA PROP> 20.69492 -404.57862 255.31233 2.59620 220.25336 DYNA INTERN> 79.76918 95.48112 0.00000 45.06555 30.81204 DYNA EXTERN> -160.55308 -478.06003 0.00000 -268.35421 0.00000 DYNA PRESS> 0.00000 -146.83557 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 -406.93307 251.67545 -658.60852 304.81071 DYNA PROP> 19.82527 -404.56663 258.21563 2.36644 261.83876 DYNA INTERN> 71.13629 105.97756 0.00000 32.27956 38.52170 DYNA EXTERN> -161.75771 -477.54079 0.00000 -267.22513 0.00000 DYNA PRESS> 0.00000 -174.55917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.93307 251.67545 -658.60852 304.81071 DYNA PROP> 19.82527 -402.71242 258.21563 4.22064 261.83876 DYNA INTERN> 71.13629 105.97756 0.00000 32.27956 38.52170 DYNA EXTERN> -161.75771 -477.54079 0.00000 -267.22513 0.00000 DYNA PRESS> 0.00000 -174.55917 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 -407.06958 257.98233 -665.05191 312.44914 DYNA PROP> 19.71745 -404.50359 264.33936 2.56599 10.75671 DYNA INTERN> 66.61910 105.10533 0.00000 38.08217 24.76759 DYNA EXTERN> -150.99359 -482.88890 0.00000 -265.74362 0.00000 DYNA PRESS> 0.00000 -7.17114 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 -406.26383 234.36911 -640.63294 283.85054 DYNA PROP> 21.42481 -404.48076 241.63409 1.78307 129.96552 DYNA INTERN> 77.64204 111.69816 0.00000 46.58783 31.62971 DYNA EXTERN> -153.35774 -492.57057 0.00000 -262.26238 0.00000 DYNA PRESS> 0.00000 -86.64368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.26383 234.36911 -640.63294 283.85054 DYNA PROP> 21.42481 -405.36961 241.63409 0.89422 129.96552 DYNA INTERN> 77.64204 111.69816 0.00000 46.58783 31.62971 DYNA EXTERN> -153.35774 -492.57057 0.00000 -262.26238 0.00000 DYNA PRESS> 0.00000 -86.64368 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 -406.68937 243.85643 -650.54579 295.34088 DYNA PROP> 20.36174 -404.53064 250.80160 2.15872 -39.02344 DYNA INTERN> 67.74411 102.07877 0.00000 39.98246 31.13328 DYNA EXTERN> -148.47218 -481.87726 0.00000 -261.13498 0.00000 DYNA PRESS> 0.00000 26.01562 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 -405.67884 236.61367 -642.29250 286.56899 DYNA PROP> 21.81120 -404.59663 244.32823 1.08221 120.23036 DYNA INTERN> 78.98021 123.22849 0.00000 32.73986 26.72815 DYNA EXTERN> -171.15357 -470.27804 0.00000 -262.53761 0.00000 DYNA PRESS> 0.00000 -80.15357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67884 236.61367 -642.29250 286.56899 DYNA PROP> 21.81120 -402.21956 244.32823 3.45927 120.23036 DYNA INTERN> 78.98021 123.22849 0.00000 32.73986 26.72815 DYNA EXTERN> -171.15357 -470.27804 0.00000 -262.53761 0.00000 DYNA PRESS> 0.00000 -80.15357 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 -407.09661 250.76974 -657.86635 303.71377 DYNA PROP> 20.23603 -404.71925 257.17546 2.37736 223.71778 DYNA INTERN> 77.34569 105.18414 0.00000 33.02367 29.36025 DYNA EXTERN> -147.37826 -488.84893 0.00000 -266.55291 0.00000 DYNA PRESS> 0.00000 -149.14518 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 -406.71866 231.09975 -637.81841 279.89093 DYNA PROP> 20.67055 -404.70113 237.83920 2.01753 318.86058 DYNA INTERN> 79.92634 115.10647 0.00000 38.56057 29.62453 DYNA EXTERN> -162.21332 -471.40825 0.00000 -267.41475 0.00000 DYNA PRESS> 0.00000 -212.57372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.85546 243.43334 -650.28880 294.82847 AVER PROP> 20.60374 -404.59886 250.20119 2.25660 249.56361 AVER INTERN> 77.17962 108.10013 0.00000 37.38377 33.09222 AVER EXTERN> -157.72578 -481.98177 0.00000 -266.33701 0.00000 AVER PRESS> 0.00000 -166.37574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 272.00000 0.42463 8.71221 8.97906 10.55159 FLUC PROP> 0.67348 0.11423 8.43930 0.45404 267.41107 FLUC INTERN> 6.21420 8.11110 0.00000 4.46527 3.88406 FLUC EXTERN> 7.38969 7.22450 0.00000 3.00880 0.00000 FLUC PRESS> 0.00000 178.27405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.36290407E-04 1.36290407E-04 E AT STEP 0 : -404.66707 -404.66707 CORR. COEFFICIENT : 0.34441680 0.34441680 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.71866 231.09975 -637.81841 279.89093 DYNA PROP> 20.67055 -403.96355 237.83920 2.75511 318.86058 DYNA INTERN> 79.92634 115.10647 0.00000 38.56057 29.62453 DYNA EXTERN> -162.21332 -471.40825 0.00000 -267.41475 0.00000 DYNA PRESS> 0.00000 -212.57372 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 -407.48831 244.15159 -651.63990 295.69836 DYNA PROP> 19.50047 -404.70596 250.18547 2.78235 715.07459 DYNA INTERN> 73.99508 103.95738 0.00000 40.01986 38.77379 DYNA EXTERN> -159.33436 -475.44105 0.00000 -273.61060 0.00000 DYNA PRESS> 0.00000 -476.71639 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 -406.89549 237.68525 -644.58074 287.86681 DYNA PROP> 20.04380 -404.89469 244.40306 2.00080 697.42442 DYNA INTERN> 80.97342 115.37214 0.00000 36.94152 34.40880 DYNA EXTERN> -169.57416 -466.67010 0.00000 -276.03236 0.00000 DYNA PRESS> 0.00000 -464.94961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.89549 237.68525 -644.58074 287.86681 DYNA PROP> 20.04380 -403.35586 244.40306 3.53963 697.42442 DYNA INTERN> 80.97342 115.37214 0.00000 36.94152 34.40880 DYNA EXTERN> -169.57416 -466.67010 0.00000 -276.03236 0.00000 DYNA PRESS> 0.00000 -464.94961 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 -406.99230 232.45561 -639.44791 281.53306 DYNA PROP> 21.27542 -405.00529 239.45793 1.98701 406.19714 DYNA INTERN> 79.82261 114.43334 0.00000 44.26276 31.99379 DYNA EXTERN> -159.29339 -471.21414 0.00000 -279.45289 0.00000 DYNA PRESS> 0.00000 -270.79809 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 -407.57555 240.93382 -648.50936 291.80123 DYNA PROP> 20.88054 -404.87150 247.44387 2.70405 307.80429 DYNA INTERN> 76.62782 100.37280 0.00000 49.00123 28.13362 DYNA EXTERN> -151.24737 -470.96012 0.00000 -280.43735 0.00000 DYNA PRESS> 0.00000 -205.20286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.57555 240.93382 -648.50936 291.80123 DYNA PROP> 20.88054 -402.88793 247.44387 4.68761 307.80429 DYNA INTERN> 76.62782 100.37280 0.00000 49.00123 28.13362 DYNA EXTERN> -151.24737 -470.96012 0.00000 -280.43735 0.00000 DYNA PRESS> 0.00000 -205.20286 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 -407.65653 246.87721 -654.53374 298.99943 DYNA PROP> 20.42768 -404.84463 253.28721 2.81190 690.10574 DYNA INTERN> 82.41219 104.77354 0.00000 39.71573 34.74899 DYNA EXTERN> -165.97277 -473.74591 0.00000 -276.46552 0.00000 DYNA PRESS> 0.00000 -460.07050 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 -407.22060 247.44824 -654.66883 299.69101 DYNA PROP> 20.65374 -404.67550 254.07804 2.54509 -425.42865 DYNA INTERN> 69.87353 108.17963 0.00000 30.30392 31.26027 DYNA EXTERN> -142.50392 -481.02356 0.00000 -270.75870 0.00000 DYNA PRESS> 0.00000 283.61910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.22060 247.44824 -654.66883 299.69101 DYNA PROP> 20.65374 -404.48726 254.07804 2.73333 -425.42865 DYNA INTERN> 69.87353 108.17963 0.00000 30.30392 31.26027 DYNA EXTERN> -142.50392 -481.02356 0.00000 -270.75870 0.00000 DYNA PRESS> 0.00000 283.61910 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 -407.28496 251.95451 -659.23947 305.14868 DYNA PROP> 20.85942 -404.85135 258.76081 2.43361 464.54823 DYNA INTERN> 74.29614 112.63756 0.00000 35.62691 30.83450 DYNA EXTERN> -157.48935 -479.67357 0.00000 -275.47165 0.00000 DYNA PRESS> 0.00000 -309.69882 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 -406.58983 232.53526 -639.12509 281.62952 DYNA PROP> 21.10265 -404.80231 239.71176 1.78752 104.92976 DYNA INTERN> 74.95506 120.99050 0.00000 33.39178 32.68425 DYNA EXTERN> -156.99064 -472.19913 0.00000 -271.95691 0.00000 DYNA PRESS> 0.00000 -69.95317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.58983 232.53526 -639.12509 281.62952 DYNA PROP> 21.10265 -402.54847 239.71176 4.04136 104.92976 DYNA INTERN> 74.95506 120.99050 0.00000 33.39178 32.68425 DYNA EXTERN> -156.99064 -472.19913 0.00000 -271.95691 0.00000 DYNA PRESS> 0.00000 -69.95317 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 -407.10686 241.45219 -648.55905 292.42905 DYNA PROP> 20.41938 -404.68833 248.11762 2.41854 414.99586 DYNA INTERN> 78.23314 103.32511 0.00000 36.53927 35.29420 DYNA EXTERN> -157.72755 -470.18121 0.00000 -274.04200 0.00000 DYNA PRESS> 0.00000 -276.66391 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 -407.58351 258.24314 -665.82665 312.76500 DYNA PROP> 19.99790 -404.64647 264.47811 2.93704 -53.42961 DYNA INTERN> 76.73259 100.27748 0.00000 37.93627 26.96969 DYNA EXTERN> -150.77170 -486.55096 0.00000 -270.42002 0.00000 DYNA PRESS> 0.00000 35.61974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.07870 241.98294 -649.06164 293.07186 AVER PROP> 20.64151 -404.83242 248.72127 2.24628 260.36788 AVER INTERN> 76.72964 109.13049 0.00000 39.02076 32.08752 AVER EXTERN> -155.89537 -476.03227 0.00000 -274.10241 0.00000 AVER PRESS> 0.00000 -173.57859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 274.00000 0.37500 8.02455 8.22702 9.71874 FLUC PROP> 0.59914 0.11036 7.81440 0.39427 249.63961 FLUC INTERN> 5.99141 6.87222 0.00000 3.81517 3.69765 FLUC EXTERN> 7.88790 6.46418 0.00000 3.17601 0.00000 FLUC PRESS> 0.00000 166.42641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16517394E-04 1.16517394E-04 E AT STEP 0 : -404.89073 -404.89073 CORR. COEFFICIENT : 0.30479222 0.30479222 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.58351 258.24314 -665.82665 312.76500 DYNA PROP> 19.99790 -405.85481 264.47811 1.72870 -53.42961 DYNA INTERN> 76.73259 100.27748 0.00000 37.93627 26.96969 DYNA EXTERN> -150.77170 -486.55096 0.00000 -270.42002 0.00000 DYNA PRESS> 0.00000 35.61974 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 -407.62570 248.00411 -655.62981 300.36425 DYNA PROP> 20.02800 -404.70109 254.48263 2.92461 344.73405 DYNA INTERN> 71.97499 112.85456 0.00000 43.09676 29.09733 DYNA EXTERN> -152.36826 -487.42968 0.00000 -272.85551 0.00000 DYNA PRESS> 0.00000 -229.82270 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 -407.13799 250.60497 -657.74296 303.51422 DYNA PROP> 21.19750 -404.78436 257.55860 2.35363 41.15056 DYNA INTERN> 76.67864 110.40453 0.00000 39.48375 30.67402 DYNA EXTERN> -162.51540 -478.75133 0.00000 -273.71716 0.00000 DYNA PRESS> 0.00000 -27.43371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13799 250.60497 -657.74296 303.51422 DYNA PROP> 21.19750 -404.03381 257.55860 3.10418 41.15056 DYNA INTERN> 76.67864 110.40453 0.00000 39.48375 30.67402 DYNA EXTERN> -162.51540 -478.75133 0.00000 -273.71716 0.00000 DYNA PRESS> 0.00000 -27.43371 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 -407.71808 247.88305 -655.60113 300.21763 DYNA PROP> 20.12250 -404.65842 254.20112 3.05966 275.01264 DYNA INTERN> 75.76439 116.06532 0.00000 38.81017 26.43957 DYNA EXTERN> -161.69259 -474.25284 0.00000 -276.73514 0.00000 DYNA PRESS> 0.00000 -183.34176 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 -407.38234 245.58023 -652.96257 297.42862 DYNA PROP> 21.06440 -404.74341 252.50505 2.63893 408.72941 DYNA INTERN> 81.64803 112.56696 0.00000 37.64883 28.39847 DYNA EXTERN> -156.33332 -486.41330 0.00000 -270.47824 0.00000 DYNA PRESS> 0.00000 -272.48628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.38234 245.58023 -652.96257 297.42862 DYNA PROP> 21.06440 -407.92170 252.50505 -0.53936 408.72941 DYNA INTERN> 81.64803 112.56696 0.00000 37.64883 28.39847 DYNA EXTERN> -156.33332 -486.41330 0.00000 -270.47824 0.00000 DYNA PRESS> 0.00000 -272.48628 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 -407.72792 262.46691 -670.19483 317.88052 DYNA PROP> 20.21763 -404.66021 268.87601 3.06771 203.75667 DYNA INTERN> 74.70957 107.89340 0.00000 32.17154 27.61980 DYNA EXTERN> -157.86319 -486.60723 0.00000 -268.11871 0.00000 DYNA PRESS> 0.00000 -135.83778 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 -406.95071 238.93388 -645.88458 289.37905 DYNA PROP> 21.28337 -404.76554 246.00082 2.18517 32.19189 DYNA INTERN> 81.18009 113.31292 0.00000 34.19178 30.39200 DYNA EXTERN> -155.41891 -475.00969 0.00000 -274.53277 0.00000 DYNA PRESS> 0.00000 -21.46126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.95071 238.93388 -645.88458 289.37905 DYNA PROP> 21.28337 -403.32939 246.00082 3.62132 32.19189 DYNA INTERN> 81.18009 113.31292 0.00000 34.19178 30.39200 DYNA EXTERN> -155.41891 -475.00969 0.00000 -274.53277 0.00000 DYNA PRESS> 0.00000 -21.46126 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 -407.15293 248.28059 -655.43352 300.69910 DYNA PROP> 21.36909 -404.71518 255.27535 2.43775 661.53268 DYNA INTERN> 87.60652 105.96970 0.00000 31.62248 27.29116 DYNA EXTERN> -154.91137 -477.75339 0.00000 -275.25861 0.00000 DYNA PRESS> 0.00000 -441.02179 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 -407.77367 244.79540 -652.56907 296.47810 DYNA PROP> 20.37198 -404.94435 251.43094 2.82932 96.35705 DYNA INTERN> 74.85733 114.10996 0.00000 34.66302 31.82531 DYNA EXTERN> -152.50748 -477.65929 0.00000 -277.85791 0.00000 DYNA PRESS> 0.00000 -64.23803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.77367 244.79540 -652.56907 296.47810 DYNA PROP> 20.37198 -404.15953 251.43094 3.61414 96.35705 DYNA INTERN> 74.85733 114.10996 0.00000 34.66302 31.82531 DYNA EXTERN> -152.50748 -477.65929 0.00000 -277.85791 0.00000 DYNA PRESS> 0.00000 -64.23803 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 -407.34405 241.52544 -648.86949 292.51776 DYNA PROP> 21.57574 -404.85929 248.66803 2.48476 54.77943 DYNA INTERN> 80.30744 109.18139 0.00000 37.69159 32.30298 DYNA EXTERN> -166.59099 -465.80342 0.00000 -275.95847 0.00000 DYNA PRESS> 0.00000 -36.51962 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 -407.80437 241.89789 -649.70226 292.96885 DYNA PROP> 20.53235 -404.87111 248.64161 2.93326 251.40299 DYNA INTERN> 81.35378 98.57882 0.00000 39.36083 28.23349 DYNA EXTERN> -157.95124 -460.90398 0.00000 -278.37396 0.00000 DYNA PRESS> 0.00000 -167.60199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.15417 243.99979 -651.15396 295.51451 AVER PROP> 20.97088 -404.80217 251.05347 2.35200 248.09369 AVER INTERN> 79.27542 109.86917 0.00000 38.61415 31.13609 AVER EXTERN> -156.70548 -479.24746 0.00000 -274.09584 0.00000 AVER PRESS> 0.00000 -165.39580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 276.00000 0.41329 9.28233 9.53904 11.24207 FLUC PROP> 0.63492 0.09494 9.06081 0.43826 255.35144 FLUC INTERN> 6.16075 7.04541 0.00000 5.04761 3.70849 FLUC EXTERN> 5.42653 7.87660 0.00000 2.73983 0.00000 FLUC PRESS> 0.00000 170.23430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.78079499E-04 -1.78079499E-04 E AT STEP 0 : -404.71304 -404.71304 CORR. COEFFICIENT : -0.54149285 -0.54149285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.80437 241.89789 -649.70226 292.96885 DYNA PROP> 20.53235 -403.30041 248.64161 4.50396 251.40299 DYNA INTERN> 81.35378 98.57882 0.00000 39.36083 28.23349 DYNA EXTERN> -157.95124 -460.90398 0.00000 -278.37396 0.00000 DYNA PRESS> 0.00000 -167.60199 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 -407.44853 246.96562 -654.41415 299.10650 DYNA PROP> 20.16735 -404.84438 253.79913 2.60414 539.04908 DYNA INTERN> 76.87877 104.03712 0.00000 36.95442 35.13350 DYNA EXTERN> -173.57735 -456.21365 0.00000 -277.62695 0.00000 DYNA PRESS> 0.00000 -359.36605 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 -406.48683 237.40547 -643.89231 287.52796 DYNA PROP> 22.00037 -404.89016 245.27091 1.59667 211.29461 DYNA INTERN> 77.57733 111.64438 0.00000 37.75453 34.40445 DYNA EXTERN> -161.60072 -465.13944 0.00000 -278.53283 0.00000 DYNA PRESS> 0.00000 -140.86307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48683 237.40547 -643.89231 287.52796 DYNA PROP> 22.00037 -401.32103 245.27091 5.16580 211.29461 DYNA INTERN> 77.57733 111.64438 0.00000 37.75453 34.40445 DYNA EXTERN> -161.60072 -465.13944 0.00000 -278.53283 0.00000 DYNA PRESS> 0.00000 -140.86307 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 -407.37162 245.11342 -652.48504 296.86326 DYNA PROP> 21.21890 -404.74839 252.25341 2.62323 309.23681 DYNA INTERN> 83.47043 105.70079 0.00000 36.59678 33.42489 DYNA EXTERN> -162.55767 -473.28172 0.00000 -275.83853 0.00000 DYNA PRESS> 0.00000 -206.15787 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 -407.20630 249.83216 -657.03845 302.57825 DYNA PROP> 21.51248 -404.61264 256.99084 2.59365 -50.11325 DYNA INTERN> 82.90645 97.63398 0.00000 36.52800 33.87117 DYNA EXTERN> -148.11307 -488.61702 0.00000 -271.24797 0.00000 DYNA PRESS> 0.00000 33.40883 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> 138400 276.80000 -407.20630 249.83216 -657.03845 302.57825 DYNA PROP> 21.51248 -406.67926 256.99084 0.52703 -50.11325 DYNA INTERN> 82.90645 97.63398 0.00000 36.52800 33.87117 DYNA EXTERN> -148.11307 -488.61702 0.00000 -271.24797 0.00000 DYNA PRESS> 0.00000 33.40883 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 -407.62025 253.96192 -661.58217 307.57991 DYNA PROP> 20.51462 -404.40376 260.62950 3.21649 438.83912 DYNA INTERN> 79.84364 108.99460 0.00000 31.60123 29.48182 DYNA EXTERN> -161.09474 -483.71874 0.00000 -266.68997 0.00000 DYNA PRESS> 0.00000 -292.55941 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 -406.79268 251.28739 -658.08007 304.34072 DYNA PROP> 21.76022 -404.53143 258.82753 2.26125 581.42131 DYNA INTERN> 81.30179 116.94562 0.00000 35.31117 31.01492 DYNA EXTERN> -170.49710 -483.70826 0.00000 -268.44820 0.00000 DYNA PRESS> 0.00000 -387.61421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79268 251.28739 -658.08007 304.34072 DYNA PROP> 21.76022 -405.65000 258.82753 1.14268 581.42131 DYNA INTERN> 81.30179 116.94562 0.00000 35.31117 31.01492 DYNA EXTERN> -170.49710 -483.70826 0.00000 -268.44820 0.00000 DYNA PRESS> 0.00000 -387.61421 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 -407.66380 258.53448 -666.19829 313.11786 DYNA PROP> 20.04609 -404.57749 265.31649 3.08631 199.98093 DYNA INTERN> 80.48511 105.87781 0.00000 41.95500 28.02653 DYNA EXTERN> -166.18767 -485.87727 0.00000 -270.47780 0.00000 DYNA PRESS> 0.00000 -133.32062 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 -406.63639 237.34686 -643.98325 287.45697 DYNA PROP> 21.44536 -404.79158 245.23837 1.84481 358.92108 DYNA INTERN> 88.40862 118.54683 0.00000 32.64281 34.49659 DYNA EXTERN> -168.33418 -475.47984 0.00000 -274.26407 0.00000 DYNA PRESS> 0.00000 -239.28072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.63639 237.34686 -643.98325 287.45697 DYNA PROP> 21.44536 -407.38219 245.23837 -0.74580 358.92108 DYNA INTERN> 88.40862 118.54683 0.00000 32.64281 34.49659 DYNA EXTERN> -168.33418 -475.47984 0.00000 -274.26407 0.00000 DYNA PRESS> 0.00000 -239.28072 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 -406.64595 231.91124 -638.55719 280.87375 DYNA PROP> 22.18312 -404.67376 239.60482 1.97219 9.01693 DYNA INTERN> 90.50110 107.45894 0.00000 36.30753 38.49805 DYNA EXTERN> -163.90931 -473.41774 0.00000 -273.99577 0.00000 DYNA PRESS> 0.00000 -6.01128 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 -407.79415 261.23377 -669.02791 316.38703 DYNA PROP> 20.15887 -404.53435 267.78422 3.25980 430.93773 DYNA INTERN> 76.40517 106.44346 0.00000 33.93328 27.50835 DYNA EXTERN> -159.83700 -483.01089 0.00000 -270.47029 0.00000 DYNA PRESS> 0.00000 -287.29182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.10199 246.02242 -653.12442 297.96417 AVER PROP> 21.22592 -404.67189 253.31305 2.43010 258.92766 AVER INTERN> 80.74431 108.92118 0.00000 36.27095 33.06738 AVER EXTERN> -159.54791 -479.75609 0.00000 -272.82424 0.00000 AVER PRESS> 0.00000 -172.61844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 278.00000 0.42325 8.99081 9.21929 10.88901 FLUC PROP> 0.64481 0.14570 8.76308 0.44550 227.21965 FLUC INTERN> 6.30682 7.24369 0.00000 3.88130 3.85120 FLUC EXTERN> 6.54491 8.84092 0.00000 3.75028 0.00000 FLUC PRESS> 0.00000 151.47977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64293848E-04 2.64293848E-04 E AT STEP 0 : -404.80417 -404.80417 CORR. COEFFICIENT : 0.52365918 0.52365918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.79415 261.23377 -669.02791 316.38703 DYNA PROP> 20.15887 -403.85765 267.78422 3.93650 430.93773 DYNA INTERN> 76.40517 106.44346 0.00000 33.93328 27.50835 DYNA EXTERN> -159.83700 -483.01089 0.00000 -270.47029 0.00000 DYNA PRESS> 0.00000 -287.29182 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 -407.32025 238.03261 -645.35286 288.28750 DYNA PROP> 20.56274 -404.44851 244.84669 2.87174 52.06672 DYNA INTERN> 75.65323 112.18848 0.00000 37.82107 37.10861 DYNA EXTERN> -155.18897 -480.85413 0.00000 -272.08117 0.00000 DYNA PRESS> 0.00000 -34.71115 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 -407.16586 259.84370 -667.00955 314.70348 DYNA PROP> 20.80264 -404.43542 266.61285 2.73044 -495.61494 DYNA INTERN> 75.74675 101.37532 0.00000 39.75771 29.42287 DYNA EXTERN> -157.09859 -487.97497 0.00000 -268.23865 0.00000 DYNA PRESS> 0.00000 330.40996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.16586 259.84370 -667.00955 314.70348 DYNA PROP> 20.80264 -405.40607 266.61285 1.75979 -495.61494 DYNA INTERN> 75.74675 101.37532 0.00000 39.75771 29.42287 DYNA EXTERN> -157.09859 -487.97497 0.00000 -268.23865 0.00000 DYNA PRESS> 0.00000 330.40996 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 -407.27201 250.52793 -657.79994 303.42091 DYNA PROP> 20.15114 -404.48074 257.23081 2.79127 405.83562 DYNA INTERN> 74.73505 127.95002 0.00000 30.85151 28.94266 DYNA EXTERN> -172.43768 -472.36486 0.00000 -275.47664 0.00000 DYNA PRESS> 0.00000 -270.55708 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 -407.00925 241.89969 -648.90894 292.97103 DYNA PROP> 20.32525 -404.57952 248.88362 2.42973 471.11020 DYNA INTERN> 75.49439 115.24183 0.00000 34.60074 30.73524 DYNA EXTERN> -170.09432 -458.37316 0.00000 -276.51367 0.00000 DYNA PRESS> 0.00000 -314.07347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.00925 241.89969 -648.90894 292.97103 DYNA PROP> 20.32525 -406.13148 248.88362 0.87777 471.11020 DYNA INTERN> 75.49439 115.24183 0.00000 34.60074 30.73524 DYNA EXTERN> -170.09432 -458.37316 0.00000 -276.51367 0.00000 DYNA PRESS> 0.00000 -314.07347 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 -407.19325 251.35033 -658.54357 304.41694 DYNA PROP> 20.49991 -404.55760 258.46889 2.63565 67.08139 DYNA INTERN> 68.86257 113.69952 0.00000 37.11409 32.55230 DYNA EXTERN> -152.01392 -486.29397 0.00000 -272.46416 0.00000 DYNA PRESS> 0.00000 -44.72092 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 -407.28118 242.76610 -650.04728 294.02036 DYNA PROP> 20.83234 -404.74515 249.74698 2.53603 463.79107 DYNA INTERN> 87.13540 103.73772 0.00000 41.93735 33.61839 DYNA EXTERN> -169.13412 -468.92772 0.00000 -278.41430 0.00000 DYNA PRESS> 0.00000 -309.19404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28118 242.76610 -650.04728 294.02036 DYNA PROP> 20.83234 -403.44769 249.74698 3.83349 463.79107 DYNA INTERN> 87.13540 103.73772 0.00000 41.93735 33.61839 DYNA EXTERN> -169.13412 -468.92772 0.00000 -278.41430 0.00000 DYNA PRESS> 0.00000 -309.19404 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 -406.45709 235.01534 -641.47243 284.63322 DYNA PROP> 22.14714 -404.67992 242.59297 1.77717 591.23749 DYNA INTERN> 87.49438 118.65843 0.00000 37.58156 31.83184 DYNA EXTERN> -158.29365 -486.01744 0.00000 -272.72754 0.00000 DYNA PRESS> 0.00000 -394.15832 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 -406.09348 235.09650 -641.18998 284.73151 DYNA PROP> 21.51154 -404.47170 242.62910 1.62178 209.81233 DYNA INTERN> 80.75855 118.10285 0.00000 36.67033 33.05068 DYNA EXTERN> -160.70511 -481.15054 0.00000 -267.91674 0.00000 DYNA PRESS> 0.00000 -139.87489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09348 235.09650 -641.18998 284.73151 DYNA PROP> 21.51154 -402.57048 242.62910 3.52300 209.81233 DYNA INTERN> 80.75855 118.10285 0.00000 36.67033 33.05068 DYNA EXTERN> -160.70511 -481.15054 0.00000 -267.91674 0.00000 DYNA PRESS> 0.00000 -139.87489 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 -406.81624 239.19774 -646.01398 289.69863 DYNA PROP> 20.97326 -404.55131 246.05637 2.26493 -234.63999 DYNA INTERN> 79.73828 111.88574 0.00000 31.26021 28.54985 DYNA EXTERN> -163.51846 -465.20895 0.00000 -268.72064 0.00000 DYNA PRESS> 0.00000 156.42666 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 -407.37731 252.55662 -659.93394 305.87792 DYNA PROP> 20.07662 -404.79953 258.92742 2.57779 397.52013 DYNA INTERN> 76.72922 105.72880 0.00000 34.08510 35.13530 DYNA EXTERN> -161.53038 -474.23613 0.00000 -275.84585 0.00000 DYNA PRESS> 0.00000 -265.01342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.93649 244.95208 -651.88857 296.66786 AVER PROP> 20.97353 -404.57800 252.03034 2.35848 249.97680 AVER INTERN> 79.60035 111.23416 0.00000 37.40228 31.78605 AVER EXTERN> -157.43398 -482.65643 0.00000 -271.82099 0.00000 AVER PRESS> 0.00000 -166.65120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 280.00000 0.39881 7.84997 8.09284 9.50731 FLUC PROP> 0.60594 0.11785 7.60225 0.41834 289.87403 FLUC INTERN> 6.16724 7.08187 0.00000 3.85415 3.90432 FLUC EXTERN> 7.69216 8.12357 0.00000 3.21168 0.00000 FLUC PRESS> 0.00000 193.24935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.08895022E-05 -9.08895022E-05 E AT STEP 0 : -404.53251 -404.53251 CORR. COEFFICIENT : -0.22263275 -0.22263275 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.37731 252.55662 -659.93394 305.87792 DYNA PROP> 20.07662 -406.06678 258.92742 1.31054 397.52013 DYNA INTERN> 76.72922 105.72880 0.00000 34.08510 35.13530 DYNA EXTERN> -161.53038 -474.23613 0.00000 -275.84585 0.00000 DYNA PRESS> 0.00000 -265.01342 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 -406.88175 234.01718 -640.89894 283.42432 DYNA PROP> 20.88969 -404.89240 241.09369 1.98936 155.85875 DYNA INTERN> 86.13216 106.84244 0.00000 37.50034 31.80115 DYNA EXTERN> -150.12568 -476.85259 0.00000 -276.19675 0.00000 DYNA PRESS> 0.00000 -103.90583 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 -407.13279 241.17964 -648.31243 292.09895 DYNA PROP> 20.72718 -404.62347 247.89080 2.50932 107.49197 DYNA INTERN> 81.36633 99.22626 0.00000 34.19633 31.31148 DYNA EXTERN> -146.70266 -478.44663 0.00000 -269.26352 0.00000 DYNA PRESS> 0.00000 -71.66131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13279 241.17964 -648.31243 292.09895 DYNA PROP> 20.72718 -404.30529 247.89080 2.82750 107.49197 DYNA INTERN> 81.36633 99.22626 0.00000 34.19633 31.31148 DYNA EXTERN> -146.70266 -478.44663 0.00000 -269.26352 0.00000 DYNA PRESS> 0.00000 -71.66131 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 -406.73098 251.32784 -658.05881 304.38970 DYNA PROP> 21.44742 -404.61153 258.40046 2.11945 -4.37636 DYNA INTERN> 87.65171 91.75717 0.00000 37.60034 29.47103 DYNA EXTERN> -157.76458 -478.22515 0.00000 -268.54935 0.00000 DYNA PRESS> 0.00000 2.91757 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 -407.05919 255.31333 -662.37252 309.21663 DYNA PROP> 20.35868 -404.59365 261.91097 2.46554 -32.20786 DYNA INTERN> 74.96459 99.96202 0.00000 37.68627 29.74982 DYNA EXTERN> -160.12538 -478.78196 0.00000 -265.82789 0.00000 DYNA PRESS> 0.00000 21.47190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05919 255.31333 -662.37252 309.21663 DYNA PROP> 20.35868 -405.17373 261.91097 1.88546 -32.20786 DYNA INTERN> 74.96459 99.96202 0.00000 37.68627 29.74982 DYNA EXTERN> -160.12538 -478.78196 0.00000 -265.82789 0.00000 DYNA PRESS> 0.00000 21.47190 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 -406.73780 244.64472 -651.38251 296.29560 DYNA PROP> 20.39989 -404.58106 251.72015 2.15674 399.46519 DYNA INTERN> 68.91370 103.84275 0.00000 36.86960 40.82395 DYNA EXTERN> -148.97228 -486.65316 0.00000 -266.20707 0.00000 DYNA PRESS> 0.00000 -266.31013 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 -406.85944 242.77011 -649.62955 294.02522 DYNA PROP> 20.48283 -404.51701 249.58702 2.34243 157.70306 DYNA INTERN> 74.19893 106.96150 0.00000 42.17218 33.29699 DYNA EXTERN> -154.61256 -487.35478 0.00000 -264.29181 0.00000 DYNA PRESS> 0.00000 -105.13537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.85944 242.77011 -649.62955 294.02522 DYNA PROP> 20.48283 -404.61507 249.58702 2.24437 157.70306 DYNA INTERN> 74.19893 106.96150 0.00000 42.17218 33.29699 DYNA EXTERN> -154.61256 -487.35478 0.00000 -264.29181 0.00000 DYNA PRESS> 0.00000 -105.13537 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 -406.43323 240.36555 -646.79877 291.11298 DYNA PROP> 21.17896 -404.52447 247.54940 1.90876 -294.78545 DYNA INTERN> 76.83938 108.07132 0.00000 40.70403 33.02685 DYNA EXTERN> -151.10044 -487.60263 0.00000 -266.73728 0.00000 DYNA PRESS> 0.00000 196.52363 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 -407.57258 251.85037 -659.42296 305.02256 DYNA PROP> 19.88626 -404.77447 257.99123 2.79811 504.95321 DYNA INTERN> 80.03735 100.29861 0.00000 41.94448 40.95417 DYNA EXTERN> -154.20940 -492.11873 0.00000 -276.32945 0.00000 DYNA PRESS> 0.00000 -336.63547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.57258 251.85037 -659.42296 305.02256 DYNA PROP> 19.88626 -407.40232 257.99123 0.17026 504.95321 DYNA INTERN> 80.03735 100.29861 0.00000 41.94448 40.95417 DYNA EXTERN> -154.20940 -492.11873 0.00000 -276.32945 0.00000 DYNA PRESS> 0.00000 -336.63547 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 -406.79921 238.33403 -645.13324 288.65256 DYNA PROP> 21.19661 -404.89434 245.53381 1.90487 274.66241 DYNA INTERN> 78.01684 122.08970 0.00000 35.82537 32.04506 DYNA EXTERN> -153.40706 -481.68654 0.00000 -278.01662 0.00000 DYNA PRESS> 0.00000 -183.10827 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 -407.07305 254.04062 -661.11367 307.67522 DYNA PROP> 20.67845 -404.87636 261.03000 2.19669 445.78860 DYNA INTERN> 82.60604 100.65209 0.00000 37.09583 37.58122 DYNA EXTERN> -160.20870 -481.19236 0.00000 -277.64779 0.00000 DYNA PRESS> 0.00000 -297.19240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.96931 244.93310 -651.90241 296.64487 AVER PROP> 20.66605 -404.68398 251.78982 2.28534 253.45042 AVER INTERN> 78.90297 106.96496 0.00000 38.14930 33.02946 AVER EXTERN> -156.25281 -481.24672 0.00000 -271.44957 0.00000 AVER PRESS> 0.00000 -168.96694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 282.00000 0.42423 8.55094 8.78537 10.35627 FLUC PROP> 0.66195 0.14081 8.33128 0.44896 312.87419 FLUC INTERN> 5.99667 6.90351 0.00000 5.90472 4.04670 FLUC EXTERN> 5.73196 6.37752 0.00000 4.67233 0.00000 FLUC PRESS> 0.00000 208.58279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.29526981E-07 -8.29526981E-07 E AT STEP 0 : -404.68356 -404.68356 CORR. COEFFICIENT : -1.70058549E-03 -1.70058549E-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> 141000 282.00000 -407.07305 254.04062 -661.11367 307.67522 DYNA PROP> 20.67845 -405.34010 261.03000 1.73295 445.78860 DYNA INTERN> 82.60604 100.65209 0.00000 37.09583 37.58122 DYNA EXTERN> -160.20870 -481.19236 0.00000 -277.64779 0.00000 DYNA PRESS> 0.00000 -297.19240 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 -406.63624 232.93204 -639.56828 282.11007 DYNA PROP> 21.44555 -404.61736 240.10708 2.01888 303.15490 DYNA INTERN> 78.81062 115.62836 0.00000 31.64110 35.49357 DYNA EXTERN> -162.11138 -468.10674 0.00000 -270.92382 0.00000 DYNA PRESS> 0.00000 -202.10327 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 -407.30672 256.94554 -664.25226 311.19344 DYNA PROP> 20.70645 -404.57116 263.66031 2.73556 -265.40068 DYNA INTERN> 76.99347 91.91928 0.00000 44.27779 33.63709 DYNA EXTERN> -152.25910 -488.02768 0.00000 -270.79311 0.00000 DYNA PRESS> 0.00000 176.93378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.30672 256.94554 -664.25226 311.19344 DYNA PROP> 20.70645 -406.83130 263.66031 0.47542 -265.40068 DYNA INTERN> 76.99347 91.91928 0.00000 44.27779 33.63709 DYNA EXTERN> -152.25910 -488.02768 0.00000 -270.79311 0.00000 DYNA PRESS> 0.00000 176.93378 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 -407.02864 236.52614 -643.55478 286.46298 DYNA PROP> 21.41355 -404.51201 243.65227 2.51662 530.36233 DYNA INTERN> 76.05117 114.35264 0.00000 39.61610 33.03598 DYNA EXTERN> -154.87359 -476.33379 0.00000 -275.40329 0.00000 DYNA PRESS> 0.00000 -353.57489 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 -407.65951 244.90931 -652.56882 296.61606 DYNA PROP> 20.46274 -404.43079 251.47170 3.22872 229.49102 DYNA INTERN> 70.76155 108.03749 0.00000 47.73228 30.93961 DYNA EXTERN> -154.68074 -486.37091 0.00000 -268.98811 0.00000 DYNA PRESS> 0.00000 -152.99401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65951 244.90931 -652.56882 296.61606 DYNA PROP> 20.46274 -404.17873 251.47170 3.48078 229.49102 DYNA INTERN> 70.76155 108.03749 0.00000 47.73228 30.93961 DYNA EXTERN> -154.68074 -486.37091 0.00000 -268.98811 0.00000 DYNA PRESS> 0.00000 -152.99401 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 -406.16231 230.38061 -636.54292 279.01997 DYNA PROP> 22.64817 -404.50638 238.31335 1.65593 504.60837 DYNA INTERN> 99.71574 104.64631 0.00000 48.22128 27.65369 DYNA EXTERN> -166.63171 -480.84268 0.00000 -269.30556 0.00000 DYNA PRESS> 0.00000 -336.40558 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 -407.07260 242.04284 -649.11544 293.14440 DYNA PROP> 21.52742 -404.57640 249.17873 2.49620 104.12796 DYNA INTERN> 79.22484 101.84454 0.00000 44.73226 33.97868 DYNA EXTERN> -146.37871 -492.11263 0.00000 -270.40442 0.00000 DYNA PRESS> 0.00000 -69.41864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07260 242.04284 -649.11544 293.14440 DYNA PROP> 21.52742 -404.12478 249.17873 2.94782 104.12796 DYNA INTERN> 79.22484 101.84454 0.00000 44.73226 33.97868 DYNA EXTERN> -146.37871 -492.11263 0.00000 -270.40442 0.00000 DYNA PRESS> 0.00000 -69.41864 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 -406.94153 245.66479 -652.60632 297.53104 DYNA PROP> 21.09289 -404.69388 252.87672 2.24764 3.45366 DYNA INTERN> 74.85550 109.07333 0.00000 45.85462 30.69267 DYNA EXTERN> -149.98784 -490.66678 0.00000 -272.42782 0.00000 DYNA PRESS> 0.00000 -2.30244 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 -406.87711 241.43305 -648.31017 292.40587 DYNA PROP> 21.30682 -404.65474 248.53849 2.22238 267.40500 DYNA INTERN> 81.26620 107.27098 0.00000 43.09711 32.81169 DYNA EXTERN> -163.15894 -476.09356 0.00000 -273.50365 0.00000 DYNA PRESS> 0.00000 -178.27000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87711 241.43305 -648.31017 292.40587 DYNA PROP> 21.30682 -403.08614 248.53849 3.79098 267.40500 DYNA INTERN> 81.26620 107.27098 0.00000 43.09711 32.81169 DYNA EXTERN> -163.15894 -476.09356 0.00000 -273.50365 0.00000 DYNA PRESS> 0.00000 -178.27000 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 -407.45803 247.93872 -655.39674 300.28505 DYNA PROP> 20.88267 -404.69969 254.79374 2.75834 -113.87510 DYNA INTERN> 73.36772 106.44902 0.00000 37.36961 32.55588 DYNA EXTERN> -154.68785 -478.12041 0.00000 -272.33072 0.00000 DYNA PRESS> 0.00000 75.91673 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 -407.46054 239.38517 -646.84570 289.92562 DYNA PROP> 20.31830 -404.73060 246.12843 2.72994 614.79204 DYNA INTERN> 81.83086 106.94118 0.00000 43.41270 37.59712 DYNA EXTERN> -171.32935 -463.53373 0.00000 -281.76447 0.00000 DYNA PRESS> 0.00000 -409.86136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.99102 246.02856 -653.01957 297.97160 AVER PROP> 21.17664 -404.61249 253.16009 2.37853 240.20055 AVER INTERN> 80.35242 104.76747 0.00000 40.12519 32.70134 AVER EXTERN> -157.36227 -481.67818 0.00000 -271.92554 0.00000 AVER PRESS> 0.00000 -160.13370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 284.00000 0.39509 8.14500 8.37368 9.86462 FLUC PROP> 0.64152 0.12316 7.91301 0.41844 231.86745 FLUC INTERN> 6.06529 7.18833 0.00000 4.91013 3.80599 FLUC EXTERN> 7.22273 8.91669 0.00000 2.94531 0.00000 FLUC PRESS> 0.00000 154.57830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27818258E-04 -1.27818258E-04 E AT STEP 0 : -404.54851 -404.54851 CORR. COEFFICIENT : -0.29960328 -0.29960328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46054 239.38517 -646.84570 289.92562 DYNA PROP> 20.31830 -402.38554 246.12843 5.07500 614.79204 DYNA INTERN> 81.83086 106.94118 0.00000 43.41270 37.59712 DYNA EXTERN> -171.32935 -463.53373 0.00000 -281.76447 0.00000 DYNA PRESS> 0.00000 -409.86136 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 -408.02489 239.33590 -647.36080 289.86596 DYNA PROP> 20.20320 -404.92994 245.68824 3.09495 380.76177 DYNA INTERN> 79.49436 106.34178 0.00000 38.04507 29.48212 DYNA EXTERN> -144.91386 -476.90478 0.00000 -278.90549 0.00000 DYNA PRESS> 0.00000 -253.84118 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 -407.65674 232.31542 -639.97216 281.36327 DYNA PROP> 20.43175 -404.94661 238.99679 2.71013 397.51369 DYNA INTERN> 78.91169 111.26640 0.00000 42.79596 36.14898 DYNA EXTERN> -165.05110 -460.06307 0.00000 -283.98102 0.00000 DYNA PRESS> 0.00000 -265.00913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65674 232.31542 -639.97216 281.36327 DYNA PROP> 20.43175 -403.33478 238.99679 4.32196 397.51369 DYNA INTERN> 78.91169 111.26640 0.00000 42.79596 36.14898 DYNA EXTERN> -165.05110 -460.06307 0.00000 -283.98102 0.00000 DYNA PRESS> 0.00000 -265.00913 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 -407.58522 238.91919 -646.50442 289.36127 DYNA PROP> 20.76386 -404.88730 245.68834 2.69792 -245.26440 DYNA INTERN> 74.11580 112.19366 0.00000 28.44052 31.59343 DYNA EXTERN> -146.45347 -466.81796 0.00000 -279.57640 0.00000 DYNA PRESS> 0.00000 163.50960 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 -407.54133 245.81829 -653.35962 297.71694 DYNA PROP> 20.39658 -404.82504 252.49654 2.71629 217.45732 DYNA INTERN> 79.49125 108.79632 0.00000 33.46610 32.94940 DYNA EXTERN> -155.34104 -472.93836 0.00000 -279.78328 0.00000 DYNA PRESS> 0.00000 -144.97155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03722 OLD TEMPERATURE - 297.7169 NEW TEMPERATURE - 320.2906 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9054692 VELOCITY : -8.04544744E-15 8.92043847E-14 -8.90025540E-03 ANGULAR MOMENTUM : -220.39886 -3.5878450 -1.92484527E-10 KINETIC ENERGY : 0.13930533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.08469 264.27494 -653.35962 320.07027 DYNA PROP> 20.39658 -386.85765 270.95879 2.22703 219.92928 DYNA INTERN> 79.49125 108.79632 0.00000 33.46610 32.94940 DYNA EXTERN> -155.34104 -472.93836 0.00000 -279.78328 0.00000 DYNA PRESS> 0.00000 -146.61952 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 -388.97906 253.89847 -642.87754 307.50307 DYNA PROP> 21.00095 -386.16339 260.87860 2.81568 160.80517 DYNA INTERN> 82.16436 107.50159 0.00000 38.45264 39.83727 DYNA EXTERN> -150.08779 -482.46513 0.00000 -278.28049 0.00000 DYNA PRESS> 0.00000 -107.20344 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 -387.96121 249.93112 -637.89233 302.69810 DYNA PROP> 22.51718 -385.96628 257.82971 1.99493 249.95610 DYNA INTERN> 94.70701 99.42267 0.00000 45.20768 38.42667 DYNA EXTERN> -159.51510 -481.08393 0.00000 -275.05734 0.00000 DYNA PRESS> 0.00000 -166.63740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99214 OLD TEMPERATURE - 302.6981 NEW TEMPERATURE - 297.9556 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9049623 VELOCITY : 3.87609642E-15 -4.87386123E-15 9.19872468E-05 ANGULAR MOMENTUM : -35.047038 21.172414 3.16796405E-11 KINETIC ENERGY : 1.48805180E-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> 142600 285.20000 -391.87829 246.01404 -637.89233 297.95402 DYNA PROP> 22.51718 -389.24667 253.91142 2.63162 249.40634 DYNA INTERN> 94.70701 99.42267 0.00000 45.20768 38.42667 DYNA EXTERN> -159.51510 -481.08393 0.00000 -275.05734 0.00000 DYNA PRESS> 0.00000 -166.27089 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 -393.30293 279.51512 -672.81805 338.52806 DYNA PROP> 20.02404 -389.67040 285.68936 3.63253 147.16720 DYNA INTERN> 71.77176 95.44642 0.00000 38.92371 37.08037 DYNA EXTERN> -150.37088 -494.19655 0.00000 -271.47288 0.00000 DYNA PRESS> 0.00000 -98.11147 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 -393.13593 284.33964 -677.47557 344.37116 DYNA PROP> 19.96352 -389.69702 290.65621 3.43891 490.55009 DYNA INTERN> 69.17133 107.60602 0.00000 37.18702 37.90900 DYNA EXTERN> -161.75107 -496.88332 0.00000 -270.71454 0.00000 DYNA PRESS> 0.00000 -327.03339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96623 OLD TEMPERATURE - 344.3712 NEW TEMPERATURE - 321.5032 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9048790 VELOCITY : -6.66784292E-15 1.15535729E-15 7.03744433E-05 ANGULAR MOMENTUM : -23.113235 43.398665 5.17157223E-11 KINETIC ENERGY : 8.70949058E-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> 142800 285.60000 -412.01980 265.45577 -677.47557 321.50041 DYNA PROP> 19.96352 -409.91540 271.76643 2.10440 488.26062 DYNA INTERN> 69.17133 107.60602 0.00000 37.18702 37.90900 DYNA EXTERN> -161.75107 -496.88332 0.00000 -270.71454 0.00000 DYNA PRESS> 0.00000 -325.50708 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 -411.64901 246.18839 -657.83740 298.16518 DYNA PROP> 20.51892 -409.02991 252.65254 2.61910 -43.55226 DYNA INTERN> 80.39822 99.76051 0.00000 43.34658 33.45298 DYNA EXTERN> -153.19644 -491.20827 0.00000 -270.39097 0.00000 DYNA PRESS> 0.00000 29.03484 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 -411.51241 256.77546 -668.28788 310.98746 DYNA PROP> 20.51506 -409.09418 263.49633 2.41824 332.38849 DYNA INTERN> 73.01521 112.42626 0.00000 37.50655 34.27621 DYNA EXTERN> -164.37969 -489.60503 0.00000 -271.52738 0.00000 DYNA PRESS> 0.00000 -221.59233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.32958 245.70882 -647.03840 297.58436 AVER PROP> 21.25281 -398.95516 252.83404 2.37442 250.64650 AVER INTERN> 82.01279 108.06850 0.00000 37.65551 34.98956 AVER EXTERN> -155.40638 -477.64910 0.00000 -276.70928 0.00000 AVER PRESS> 0.00000 -167.09767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 286.00000 9.16571 10.82918 10.43802 13.11551 FLUC PROP> 0.67780 9.20755 10.70950 0.42821 233.51464 FLUC INTERN> 6.56338 7.03527 0.00000 5.62745 4.39712 FLUC EXTERN> 6.60215 11.65586 0.00000 4.67076 0.00000 FLUC PRESS> 0.00000 155.67643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.37978156E-03 3.37978156E-03 E AT STEP 0 : -400.64674 -400.64674 CORR. COEFFICIENT : 0.10596282 0.10596282 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.51241 256.77546 -668.28788 310.98746 DYNA PROP> 20.51506 -408.07634 263.49633 3.43607 332.38849 DYNA INTERN> 73.01521 112.42626 0.00000 37.50655 34.27621 DYNA EXTERN> -164.37969 -489.60503 0.00000 -271.52738 0.00000 DYNA PRESS> 0.00000 -221.59233 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 -411.44173 241.78918 -653.23091 292.83718 DYNA PROP> 20.07311 -409.05508 248.47117 2.38665 -378.64584 DYNA INTERN> 67.71999 115.09301 0.00000 40.48948 32.82123 DYNA EXTERN> -154.12985 -485.51108 0.00000 -269.71369 0.00000 DYNA PRESS> 0.00000 252.43056 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 -410.93412 229.57258 -640.50670 278.04134 DYNA PROP> 21.90212 -409.13949 236.76034 1.79463 44.01219 DYNA INTERN> 82.47137 104.46746 0.00000 49.08751 38.11928 DYNA EXTERN> -154.38009 -482.31990 0.00000 -277.95233 0.00000 DYNA PRESS> 0.00000 -29.34146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.93412 229.57258 -640.50670 278.04134 DYNA PROP> 21.90212 -407.01142 236.76034 3.92271 44.01219 DYNA INTERN> 82.47137 104.46746 0.00000 49.08751 38.11928 DYNA EXTERN> -154.38009 -482.31990 0.00000 -277.95233 0.00000 DYNA PRESS> 0.00000 -29.34146 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 -412.32046 256.69266 -669.01312 310.88718 DYNA PROP> 19.66024 -409.20880 262.69194 3.11165 354.13486 DYNA INTERN> 71.92407 107.45176 0.00000 33.14672 32.43471 DYNA EXTERN> -150.45109 -487.26998 0.00000 -276.24930 0.00000 DYNA PRESS> 0.00000 -236.08991 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 -411.29716 240.63405 -651.93121 291.43817 DYNA PROP> 21.73713 -409.34756 247.56195 1.94960 418.03488 DYNA INTERN> 91.34520 97.12930 0.00000 39.85257 34.33394 DYNA EXTERN> -163.70068 -472.33709 0.00000 -278.55444 0.00000 DYNA PRESS> 0.00000 -278.68992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03554 OLD TEMPERATURE - 291.4382 NEW TEMPERATURE - 312.5245 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9686593 VELOCITY : 3.37451514E-15 -1.31704702E-14 -5.19051654E-03 ANGULAR MOMENTUM : 31.713439 95.091106 -1.23153772E-10 KINETIC ENERGY : 4.73787902E-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> 143400 286.80000 -393.94726 257.98395 -651.93121 312.45110 DYNA PROP> 21.73713 -391.63825 264.91548 2.30901 419.99393 DYNA INTERN> 91.34520 97.12930 0.00000 39.85257 34.33394 DYNA EXTERN> -163.70068 -472.33709 0.00000 -278.55444 0.00000 DYNA PRESS> 0.00000 -279.99595 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 -393.64734 259.47908 -653.12642 314.26189 DYNA PROP> 21.36787 -391.40901 266.44951 2.23833 206.76828 DYNA INTERN> 82.64018 105.23214 0.00000 38.85510 30.74428 DYNA EXTERN> -160.05718 -479.37712 0.00000 -271.16383 0.00000 DYNA PRESS> 0.00000 -137.84552 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 -394.23488 260.10963 -654.34451 315.02556 DYNA PROP> 20.25262 -391.31885 266.43046 2.91602 -310.74647 DYNA INTERN> 75.32164 102.91540 0.00000 35.79590 39.40190 DYNA EXTERN> -153.84773 -484.25555 0.00000 -269.67606 0.00000 DYNA PRESS> 0.00000 207.16431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96871 OLD TEMPERATURE - 315.0256 NEW TEMPERATURE - 295.6195 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9818658 VELOCITY : -1.86086972E-15 6.82567215E-15 -3.37124818E-03 ANGULAR MOMENTUM : 1.4841898 -3.6063495 2.98817802E-11 KINETIC ENERGY : 1.99868456E-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> 143600 287.20000 -410.27804 244.06647 -654.34451 295.59527 DYNA PROP> 20.25262 -408.17368 250.38305 2.10436 -312.73495 DYNA INTERN> 75.32164 102.91540 0.00000 35.79590 39.40190 DYNA EXTERN> -153.84773 -484.25555 0.00000 -269.67606 0.00000 DYNA PRESS> 0.00000 208.48997 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 -410.04184 230.56786 -640.60970 279.24675 DYNA PROP> 20.61855 -407.84615 237.22973 2.19569 526.54153 DYNA INTERN> 78.60387 112.64320 0.00000 36.08129 44.06833 DYNA EXTERN> -170.62005 -466.36837 0.00000 -275.01797 0.00000 DYNA PRESS> 0.00000 -351.02769 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 -410.45793 247.80377 -658.26170 300.12161 DYNA PROP> 20.42924 -407.71557 254.07598 2.74236 834.13085 DYNA INTERN> 84.82522 107.90978 0.00000 39.00031 29.07169 DYNA EXTERN> -166.69122 -476.41882 0.00000 -275.95865 0.00000 DYNA PRESS> 0.00000 -556.08723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45793 247.80377 -658.26170 300.12161 DYNA PROP> 20.42924 -406.90981 254.07598 3.54812 834.13085 DYNA INTERN> 84.82522 107.90978 0.00000 39.00031 29.07169 DYNA EXTERN> -166.69122 -476.41882 0.00000 -275.95865 0.00000 DYNA PRESS> 0.00000 -556.08723 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 -410.02874 235.51661 -645.54536 285.24032 DYNA PROP> 20.52587 -407.91126 242.10003 2.11748 862.64640 DYNA INTERN> 75.66457 100.05005 0.00000 36.49052 47.72955 DYNA EXTERN> -163.85812 -466.10246 0.00000 -275.51946 0.00000 DYNA PRESS> 0.00000 -575.09760 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 -409.49956 246.06117 -655.56074 298.01111 DYNA PROP> 20.70862 -407.81480 252.95998 1.68477 354.70790 DYNA INTERN> 75.54709 108.64623 0.00000 31.32746 33.44839 DYNA EXTERN> -151.91578 -483.30932 0.00000 -269.30481 0.00000 DYNA PRESS> 0.00000 -236.47193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.32560 243.89922 -651.22482 295.39271 AVER PROP> 20.72852 -405.07994 250.63876 2.24566 264.14413 AVER INTERN> 77.49608 108.88915 0.00000 38.61073 34.73927 AVER EXTERN> -160.06963 -476.82508 0.00000 -274.06533 0.00000 AVER PRESS> 0.00000 -176.09609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 288.00000 6.81503 10.71781 9.21241 12.98062 FLUC PROP> 0.65294 6.83633 10.58986 0.38213 286.99125 FLUC INTERN> 6.57168 7.53184 0.00000 5.54089 4.20569 FLUC EXTERN> 7.18850 8.37027 0.00000 3.20435 0.00000 FLUC PRESS> 0.00000 191.32750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.96528498E-03 1.96528498E-03 E AT STEP 0 : -406.06357 -406.06357 CORR. COEFFICIENT : 8.29872585E-02 8.29872585E-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> 144000 288.00000 -409.49956 246.06117 -655.56074 298.01111 DYNA PROP> 20.70862 -407.66731 252.95998 1.83226 354.70790 DYNA INTERN> 75.54709 108.64623 0.00000 31.32746 33.44839 DYNA EXTERN> -151.91578 -483.30932 0.00000 -269.30481 0.00000 DYNA PRESS> 0.00000 -236.47193 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 -409.76456 236.85243 -646.61700 286.85816 DYNA PROP> 21.30481 -407.92010 243.72094 1.84446 159.00583 DYNA INTERN> 79.82281 114.01732 0.00000 34.49672 34.22004 DYNA EXTERN> -161.87404 -473.05138 0.00000 -274.24847 0.00000 DYNA PRESS> 0.00000 -106.00389 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 -409.86785 234.35718 -644.22502 283.83609 DYNA PROP> 21.03164 -407.76661 241.02772 2.10124 312.01211 DYNA INTERN> 87.31508 98.74692 0.00000 44.35603 37.06447 DYNA EXTERN> -161.80266 -478.42933 0.00000 -271.47553 0.00000 DYNA PRESS> 0.00000 -208.00807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86785 234.35718 -644.22502 283.83609 DYNA PROP> 21.03164 -408.08485 241.02772 1.78300 312.01211 DYNA INTERN> 87.31508 98.74692 0.00000 44.35603 37.06447 DYNA EXTERN> -161.80266 -478.42933 0.00000 -271.47553 0.00000 DYNA PRESS> 0.00000 -208.00807 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 -409.82344 230.57822 -640.40166 279.25930 DYNA PROP> 21.04108 -407.81127 237.39784 2.01216 33.83883 DYNA INTERN> 83.72844 104.21574 0.00000 49.68677 35.48711 DYNA EXTERN> -170.81289 -469.63509 0.00000 -273.07175 0.00000 DYNA PRESS> 0.00000 -22.55922 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 -410.12282 246.40247 -656.52530 298.42446 DYNA PROP> 20.86645 -407.86122 253.09126 2.26160 310.18758 DYNA INTERN> 80.85689 98.27682 0.00000 41.39858 37.20633 DYNA EXTERN> -167.31467 -470.96092 0.00000 -275.98833 0.00000 DYNA PRESS> 0.00000 -206.79172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.12282 246.40247 -656.52530 298.42446 DYNA PROP> 20.86645 -407.73721 253.09126 2.38562 310.18758 DYNA INTERN> 80.85689 98.27682 0.00000 41.39858 37.20633 DYNA EXTERN> -167.31467 -470.96092 0.00000 -275.98833 0.00000 DYNA PRESS> 0.00000 -206.79172 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 -410.07370 237.24277 -647.31647 287.33091 DYNA PROP> 20.95147 -407.72273 243.82704 2.35097 460.68495 DYNA INTERN> 83.99168 103.53790 0.00000 33.99044 36.66998 DYNA EXTERN> -163.44156 -469.84354 0.00000 -272.22137 0.00000 DYNA PRESS> 0.00000 -307.12330 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 -409.57621 234.63188 -644.20808 284.16879 DYNA PROP> 21.40617 -407.66773 241.60858 1.90848 309.18551 DYNA INTERN> 85.52493 102.20599 0.00000 39.83939 35.89265 DYNA EXTERN> -156.73800 -479.52177 0.00000 -271.41126 0.00000 DYNA PRESS> 0.00000 -206.12367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57621 234.63188 -644.20808 284.16879 DYNA PROP> 21.40617 -409.39747 241.60858 0.17874 309.18551 DYNA INTERN> 85.52493 102.20599 0.00000 39.83939 35.89265 DYNA EXTERN> -156.73800 -479.52177 0.00000 -271.41126 0.00000 DYNA PRESS> 0.00000 -206.12367 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 -409.22234 227.84945 -637.07179 275.95442 DYNA PROP> 21.97454 -407.90653 235.23963 1.31581 224.95121 DYNA INTERN> 82.99958 108.57134 0.00000 36.64999 38.22597 DYNA EXTERN> -153.61084 -473.58383 0.00000 -276.32401 0.00000 DYNA PRESS> 0.00000 -149.96748 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 -409.19524 240.61929 -649.81452 291.42030 DYNA PROP> 21.66182 -407.86408 248.03599 1.33116 12.80466 DYNA INTERN> 85.96136 100.52730 0.00000 35.15842 41.68699 DYNA EXTERN> -156.39924 -480.73479 0.00000 -276.01457 0.00000 DYNA PRESS> 0.00000 -8.53644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19524 240.61929 -649.81452 291.42030 DYNA PROP> 21.66182 -405.59117 248.03599 3.60407 12.80466 DYNA INTERN> 85.96136 100.52730 0.00000 35.15842 41.68699 DYNA EXTERN> -156.39924 -480.73479 0.00000 -276.01457 0.00000 DYNA PRESS> 0.00000 -8.53644 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 -410.17879 253.26903 -663.44782 306.74073 DYNA PROP> 20.73093 -407.71791 259.78328 2.46088 400.81953 DYNA INTERN> 80.50338 94.37943 0.00000 39.96342 33.91091 DYNA EXTERN> -163.60982 -476.42252 0.00000 -272.17262 0.00000 DYNA PRESS> 0.00000 -267.21302 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 -409.98902 224.87067 -634.85969 272.34673 DYNA PROP> 21.47318 -407.86016 231.84426 2.12886 276.97349 DYNA INTERN> 89.61412 117.13747 0.00000 28.89030 41.56298 DYNA EXTERN> -160.48040 -478.34331 0.00000 -273.24084 0.00000 DYNA PRESS> 0.00000 -184.64900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.98251 242.84608 -652.82859 294.11723 AVER PROP> 20.65175 -407.76131 249.50937 2.22120 246.24895 AVER INTERN> 78.36974 105.85905 0.00000 38.48734 35.59223 AVER EXTERN> -161.03790 -476.74999 0.00000 -273.34906 0.00000 AVER PRESS> 0.00000 -164.16597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 290.00000 0.38317 8.52766 8.76979 10.32807 FLUC PROP> 0.69883 0.09103 8.30248 0.40959 246.84152 FLUC INTERN> 6.34460 6.76064 0.00000 5.10967 4.22532 FLUC EXTERN> 6.57259 6.04481 0.00000 2.36833 0.00000 FLUC PRESS> 0.00000 164.56102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10731980E-05 2.10731980E-05 E AT STEP 0 : -407.77186 -407.77186 CORR. COEFFICIENT : 6.68279197E-02 6.68279197E-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> 145000 290.00000 -409.98902 224.87067 -634.85969 272.34673 DYNA PROP> 21.47318 -408.22863 231.84426 1.76039 276.97349 DYNA INTERN> 89.61412 117.13747 0.00000 28.89030 41.56298 DYNA EXTERN> -160.48040 -478.34331 0.00000 -273.24084 0.00000 DYNA PRESS> 0.00000 -184.64900 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 -410.44178 245.34432 -655.78610 297.14291 DYNA PROP> 20.61815 -407.91291 251.95553 2.52887 64.28361 DYNA INTERN> 71.56559 109.92396 0.00000 37.51481 33.92167 DYNA EXTERN> -153.40950 -478.49338 0.00000 -276.80925 0.00000 DYNA PRESS> 0.00000 -42.85574 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 -410.19703 247.18891 -657.38594 299.37693 DYNA PROP> 21.04473 -407.76227 253.98666 2.43476 165.28191 DYNA INTERN> 79.78282 100.81290 0.00000 29.60984 38.16192 DYNA EXTERN> -153.47845 -480.59521 0.00000 -271.67977 0.00000 DYNA PRESS> 0.00000 -110.18794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.19703 247.18891 -657.38594 299.37693 DYNA PROP> 21.04473 -406.05235 253.98666 4.14468 165.28191 DYNA INTERN> 79.78282 100.81290 0.00000 29.60984 38.16192 DYNA EXTERN> -153.47845 -480.59521 0.00000 -271.67977 0.00000 DYNA PRESS> 0.00000 -110.18794 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 -409.60575 232.67949 -642.28524 281.80420 DYNA PROP> 22.18042 -408.03980 240.36881 1.56594 183.89364 DYNA INTERN> 88.22000 112.34395 0.00000 31.79869 32.02660 DYNA EXTERN> -155.66043 -475.92414 0.00000 -275.08992 0.00000 DYNA PRESS> 0.00000 -122.59576 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 -409.77958 237.25638 -647.03596 287.34739 DYNA PROP> 21.27067 -407.69673 244.58647 2.08285 290.47409 DYNA INTERN> 77.63902 117.15419 0.00000 36.09087 32.33330 DYNA EXTERN> -161.02412 -472.49327 0.00000 -276.73595 0.00000 DYNA PRESS> 0.00000 -193.64939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.77958 237.25638 -647.03596 287.34739 DYNA PROP> 21.27067 -404.78637 244.58647 4.99321 290.47409 DYNA INTERN> 77.63902 117.15419 0.00000 36.09087 32.33330 DYNA EXTERN> -161.02412 -472.49327 0.00000 -276.73595 0.00000 DYNA PRESS> 0.00000 -193.64939 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 -409.51792 232.39817 -641.91609 281.46349 DYNA PROP> 21.87560 -407.60485 239.72196 1.91307 236.77373 DYNA INTERN> 86.01238 104.31339 0.00000 38.05779 41.55954 DYNA EXTERN> -165.63630 -470.40457 0.00000 -275.81831 0.00000 DYNA PRESS> 0.00000 -157.84915 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 -409.97397 240.09061 -650.06459 290.78001 DYNA PROP> 21.16315 -407.71971 246.96186 2.25427 500.43320 DYNA INTERN> 86.86783 111.10737 0.00000 32.40371 27.83855 DYNA EXTERN> -158.06712 -473.30880 0.00000 -276.90613 0.00000 DYNA PRESS> 0.00000 -333.62213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03564 OLD TEMPERATURE - 290.7800 NEW TEMPERATURE - 311.8774 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.5520354 VELOCITY : 1.79180898E-14 4.65861373E-15 -3.31609013E-03 ANGULAR MOMENTUM : -300.44038 264.35875 1.56868242E-10 KINETIC ENERGY : 1.93381739E-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> 145600 291.20000 -392.69706 257.36753 -650.06459 311.70453 DYNA PROP> 21.16315 -390.40443 264.24309 2.29262 502.61599 DYNA INTERN> 86.86783 111.10737 0.00000 32.40371 27.83855 DYNA EXTERN> -158.06712 -473.30880 0.00000 -276.90613 0.00000 DYNA PRESS> 0.00000 -335.07733 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 -392.14550 253.88499 -646.03049 307.48673 DYNA PROP> 21.78577 -390.20273 261.35870 1.94278 164.46679 DYNA INTERN> 86.70296 111.04388 0.00000 36.20534 32.97498 DYNA EXTERN> -167.45068 -466.34698 0.00000 -279.15998 0.00000 DYNA PRESS> 0.00000 -109.64453 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 -393.01665 251.71365 -644.73030 304.85697 DYNA PROP> 20.38356 -390.17301 258.37170 2.84364 -3.85411 DYNA INTERN> 75.52795 113.32557 0.00000 30.24583 36.20738 DYNA EXTERN> -155.82043 -463.65077 0.00000 -280.56583 0.00000 DYNA PRESS> 0.00000 2.56941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98514 OLD TEMPERATURE - 304.8570 NEW TEMPERATURE - 295.8653 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.5596554 VELOCITY : -3.32634566E-15 -4.83273093E-15 -1.51395845E-03 ANGULAR MOMENTUM : -20.728250 12.958769 -4.70141393E-11 KINETIC ENERGY : 4.03079508E-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> 145800 291.60000 -400.44535 244.28495 -644.73030 295.85987 DYNA PROP> 20.38356 -398.22884 250.94020 2.21651 -4.98703 DYNA INTERN> 75.52795 113.32557 0.00000 30.24583 36.20738 DYNA EXTERN> -155.82043 -463.65077 0.00000 -280.56583 0.00000 DYNA PRESS> 0.00000 3.32469 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 -400.69287 244.07853 -644.77140 295.60988 DYNA PROP> 20.26639 -397.65879 250.41696 3.03407 -186.81793 DYNA INTERN> 74.21540 107.46321 0.00000 35.99002 35.97448 DYNA EXTERN> -160.62804 -461.08020 0.00000 -276.70627 0.00000 DYNA PRESS> 0.00000 124.54529 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 -399.62717 243.34673 -642.97390 294.72357 DYNA PROP> 22.09373 -397.78974 250.81149 1.83743 391.96087 DYNA INTERN> 95.12926 105.01725 0.00000 30.68542 38.05172 DYNA EXTERN> -162.45714 -472.38869 0.00000 -277.01170 0.00000 DYNA PRESS> 0.00000 -261.30724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.55809 244.65019 -649.20828 296.30223 AVER PROP> 21.17135 -402.23160 251.63264 2.32649 245.29485 AVER INTERN> 81.07073 107.22792 0.00000 35.95845 35.24346 AVER EXTERN> -158.90377 -473.70218 0.00000 -276.10289 0.00000 AVER PRESS> 0.00000 -163.52990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 292.00000 7.16213 9.40673 9.20700 11.39274 FLUC PROP> 0.61401 7.18198 9.26410 0.37511 235.76447 FLUC INTERN> 6.08703 6.23353 0.00000 4.75586 4.46529 FLUC EXTERN> 6.37356 7.34452 0.00000 2.52334 0.00000 FLUC PRESS> 0.00000 157.17631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.81800318E-02 1.81800318E-02 E AT STEP 0 : -411.33071 -411.33071 CORR. COEFFICIENT : 0.73073407 0.73073407 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.62717 243.34673 -642.97390 294.72357 DYNA PROP> 22.09373 -399.75941 250.81149 -0.13224 391.96087 DYNA INTERN> 95.12926 105.01725 0.00000 30.68542 38.05172 DYNA EXTERN> -162.45714 -472.38869 0.00000 -277.01170 0.00000 DYNA PRESS> 0.00000 -261.30724 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 -399.91591 235.02743 -634.94334 284.64785 DYNA PROP> 21.41571 -397.67819 242.39625 2.23771 136.71815 DYNA INTERN> 76.68023 114.67572 0.00000 34.71945 34.41993 DYNA EXTERN> -149.00045 -469.03590 0.00000 -277.40232 0.00000 DYNA PRESS> 0.00000 -91.14544 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 -399.45365 235.19360 -634.64726 284.84911 DYNA PROP> 22.03672 -397.59303 242.90219 1.86062 231.75716 DYNA INTERN> 84.37128 104.26910 0.00000 46.18475 30.67118 DYNA EXTERN> -167.06228 -456.63965 0.00000 -276.44164 0.00000 DYNA PRESS> 0.00000 -154.50477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.45365 235.19360 -634.64726 284.84911 DYNA PROP> 22.03672 -395.95734 242.90219 3.49631 231.75716 DYNA INTERN> 84.37128 104.26910 0.00000 46.18475 30.67118 DYNA EXTERN> -167.06228 -456.63965 0.00000 -276.44164 0.00000 DYNA PRESS> 0.00000 -154.50477 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 -400.43489 248.85103 -649.28592 301.38998 DYNA PROP> 20.81923 -397.49868 255.46935 2.93621 -136.32954 DYNA INTERN> 78.05779 101.67414 0.00000 42.62305 32.50071 DYNA EXTERN> -163.02138 -465.61354 0.00000 -275.50669 0.00000 DYNA PRESS> 0.00000 90.88636 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 -399.95553 248.59839 -648.55393 301.08400 DYNA PROP> 21.18260 -397.59267 255.61974 2.36286 598.82984 DYNA INTERN> 89.62716 109.33195 0.00000 35.10044 30.49994 DYNA EXTERN> -158.54945 -478.85215 0.00000 -275.71181 0.00000 DYNA PRESS> 0.00000 -399.21990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.95553 248.59839 -648.55393 301.08400 DYNA PROP> 21.18260 -396.71751 255.61974 3.23802 598.82984 DYNA INTERN> 89.62716 109.33195 0.00000 35.10044 30.49994 DYNA EXTERN> -158.54945 -478.85215 0.00000 -275.71181 0.00000 DYNA PRESS> 0.00000 -399.21990 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 -400.36160 253.42611 -653.78771 306.93098 DYNA PROP> 20.27815 -397.54255 260.12717 2.81905 387.04826 DYNA INTERN> 78.18832 109.10493 0.00000 32.81173 35.17403 DYNA EXTERN> -160.29984 -475.34526 0.00000 -273.42162 0.00000 DYNA PRESS> 0.00000 -258.03217 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 -400.37949 250.32695 -650.70644 303.17751 DYNA PROP> 20.47643 -397.55394 256.87598 2.82555 268.83345 DYNA INTERN> 79.34160 99.34122 0.00000 38.85478 36.95583 DYNA EXTERN> -158.26409 -471.73220 0.00000 -275.20360 0.00000 DYNA PRESS> 0.00000 -179.22230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.37949 250.32695 -650.70644 303.17751 DYNA PROP> 20.47643 -396.19232 256.87598 4.18717 268.83345 DYNA INTERN> 79.34160 99.34122 0.00000 38.85478 36.95583 DYNA EXTERN> -158.26409 -471.73220 0.00000 -275.20360 0.00000 DYNA PRESS> 0.00000 -179.22230 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 -400.07511 248.12202 -648.19714 300.50706 DYNA PROP> 21.26987 -397.66019 254.93555 2.41492 417.27734 DYNA INTERN> 87.84939 103.07343 0.00000 36.56806 34.90630 DYNA EXTERN> -163.37747 -468.22501 0.00000 -278.99183 0.00000 DYNA PRESS> 0.00000 -278.18490 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 -400.13609 241.86576 -642.00185 292.92993 DYNA PROP> 20.07682 -397.84619 248.79133 2.28990 277.84191 DYNA INTERN> 68.67397 113.66592 0.00000 45.48988 38.36450 DYNA EXTERN> -153.20749 -474.09677 0.00000 -280.89186 0.00000 DYNA PRESS> 0.00000 -185.22794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.13609 241.86576 -642.00185 292.92993 DYNA PROP> 20.07682 -399.22853 248.79133 0.90756 277.84191 DYNA INTERN> 68.67397 113.66592 0.00000 45.48988 38.36450 DYNA EXTERN> -153.20749 -474.09677 0.00000 -280.89186 0.00000 DYNA PRESS> 0.00000 -185.22794 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 -399.62254 243.25011 -642.87265 294.60655 DYNA PROP> 21.86746 -397.82594 250.73773 1.79661 -44.90712 DYNA INTERN> 76.79392 115.14551 0.00000 32.48444 35.43051 DYNA EXTERN> -148.14284 -476.80710 0.00000 -277.77708 0.00000 DYNA PRESS> 0.00000 29.93808 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 -400.28658 252.99379 -653.28037 306.40738 DYNA PROP> 20.20536 -397.69263 259.72918 2.59395 170.49409 DYNA INTERN> 77.34194 103.67664 0.00000 41.53257 34.93794 DYNA EXTERN> -166.89526 -470.91022 0.00000 -272.96399 0.00000 DYNA PRESS> 0.00000 -113.66272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.01237 245.75366 -645.76604 297.63868 AVER PROP> 21.11669 -397.66375 252.79571 2.34862 255.25592 AVER INTERN> 80.03504 109.49487 0.00000 37.17684 34.57132 AVER EXTERN> -158.45141 -471.87324 0.00000 -276.71945 0.00000 AVER PRESS> 0.00000 -170.17062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 294.00000 0.41575 8.67051 8.94453 10.50108 FLUC PROP> 0.69854 0.11188 8.40625 0.44388 254.47842 FLUC INTERN> 6.65983 7.24955 0.00000 4.56896 3.84337 FLUC EXTERN> 6.60147 6.12858 0.00000 2.25450 0.00000 FLUC PRESS> 0.00000 169.65228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.80831780E-04 -1.80831780E-04 E AT STEP 0 : -397.57324 -397.57324 CORR. COEFFICIENT : -0.46657452 -0.46657452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.28658 252.99379 -653.28037 306.40738 DYNA PROP> 20.20536 -398.22679 259.72918 2.05979 170.49409 DYNA INTERN> 77.34194 103.67664 0.00000 41.53257 34.93794 DYNA EXTERN> -166.89526 -470.91022 0.00000 -272.96399 0.00000 DYNA PRESS> 0.00000 -113.66272 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 -399.78401 244.52299 -644.30700 296.14817 DYNA PROP> 20.92786 -397.60203 251.58093 2.18198 -51.41623 DYNA INTERN> 74.77839 107.28633 0.00000 33.61011 38.47356 DYNA EXTERN> -151.59234 -476.24312 0.00000 -270.61994 0.00000 DYNA PRESS> 0.00000 34.27749 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 -400.27197 261.76907 -662.04104 317.03534 DYNA PROP> 20.61079 -397.53720 268.42791 2.73477 -118.35181 DYNA INTERN> 69.19897 103.70623 0.00000 36.78773 34.89391 DYNA EXTERN> -147.62828 -486.88542 0.00000 -272.11417 0.00000 DYNA PRESS> 0.00000 78.90120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.27197 261.76907 -662.04104 317.03534 DYNA PROP> 20.61079 -396.87519 268.42791 3.39679 -118.35181 DYNA INTERN> 69.19897 103.70623 0.00000 36.78773 34.89391 DYNA EXTERN> -147.62828 -486.88542 0.00000 -272.11417 0.00000 DYNA PRESS> 0.00000 78.90120 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 -399.79494 246.93498 -646.72991 299.06939 DYNA PROP> 21.20700 -397.55083 254.06796 2.24411 350.00792 DYNA INTERN> 76.59974 111.34183 0.00000 40.11702 40.71400 DYNA EXTERN> -161.31381 -477.01380 0.00000 -277.17490 0.00000 DYNA PRESS> 0.00000 -233.33861 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 -400.62536 243.50532 -644.13068 294.91564 DYNA PROP> 19.29558 -397.57650 249.86463 3.04886 258.37801 DYNA INTERN> 65.68060 118.70954 0.00000 38.35011 41.34744 DYNA EXTERN> -151.68287 -481.06178 0.00000 -275.47372 0.00000 DYNA PRESS> 0.00000 -172.25200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.62536 243.50532 -644.13068 294.91564 DYNA PROP> 19.29558 -397.10169 249.86463 3.52367 258.37801 DYNA INTERN> 65.68060 118.70954 0.00000 38.35011 41.34744 DYNA EXTERN> -151.68287 -481.06178 0.00000 -275.47372 0.00000 DYNA PRESS> 0.00000 -172.25200 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 -399.23100 225.79760 -625.02860 273.46937 DYNA PROP> 22.17687 -397.63572 233.77992 1.59528 -17.07426 DYNA INTERN> 87.27506 112.30624 0.00000 46.93808 37.31111 DYNA EXTERN> -150.45365 -484.34022 0.00000 -274.06522 0.00000 DYNA PRESS> 0.00000 11.38284 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 -399.79033 244.36971 -644.16004 295.96253 DYNA PROP> 21.11974 -397.59720 251.53586 2.19313 346.16852 DYNA INTERN> 86.68071 106.11923 0.00000 38.49576 31.49619 DYNA EXTERN> -150.08429 -480.08098 0.00000 -276.78666 0.00000 DYNA PRESS> 0.00000 -230.77901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.79033 244.36971 -644.16004 295.96253 DYNA PROP> 21.11974 -395.78361 251.53586 4.00673 346.16852 DYNA INTERN> 86.68071 106.11923 0.00000 38.49576 31.49619 DYNA EXTERN> -150.08429 -480.08098 0.00000 -276.78666 0.00000 DYNA PRESS> 0.00000 -230.77901 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 -399.21319 236.01474 -635.22794 285.84361 DYNA PROP> 21.47954 -397.63895 243.73571 1.57424 167.48704 DYNA INTERN> 82.93032 117.73615 0.00000 33.79268 37.88253 DYNA EXTERN> -152.35500 -481.14821 0.00000 -274.06641 0.00000 DYNA PRESS> 0.00000 -111.65803 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 -399.50442 226.40630 -625.91072 274.20658 DYNA PROP> 21.23378 -397.77461 233.77337 1.72980 537.03247 DYNA INTERN> 82.08982 113.90506 0.00000 39.81290 32.58116 DYNA EXTERN> -146.71086 -466.88386 0.00000 -280.70494 0.00000 DYNA PRESS> 0.00000 -358.02165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.50442 226.40630 -625.91072 274.20658 DYNA PROP> 21.23378 -396.23033 233.77337 3.27408 537.03247 DYNA INTERN> 82.08982 113.90506 0.00000 39.81290 32.58116 DYNA EXTERN> -146.71086 -466.88386 0.00000 -280.70494 0.00000 DYNA PRESS> 0.00000 -358.02165 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 -400.79146 248.38478 -649.17624 300.82529 DYNA PROP> 19.73285 -397.79732 254.57417 2.99415 197.87713 DYNA INTERN> 63.30820 114.73758 0.00000 39.80685 41.32957 DYNA EXTERN> -151.13167 -477.85931 0.00000 -279.36746 0.00000 DYNA PRESS> 0.00000 -131.91808 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 -400.68010 252.36617 -653.04627 305.64725 DYNA PROP> 20.24993 -397.78743 258.56924 2.89267 242.19230 DYNA INTERN> 80.77599 100.68760 0.00000 37.61972 31.53043 DYNA EXTERN> -145.22553 -476.97041 0.00000 -281.46406 0.00000 DYNA PRESS> 0.00000 -161.46154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.97690 245.11466 -645.09156 296.86476 AVER PROP> 20.98176 -397.64805 252.09851 2.32885 254.02028 AVER INTERN> 80.01197 109.19615 0.00000 37.64091 36.28675 AVER EXTERN> -154.52147 -477.43684 0.00000 -276.26903 0.00000 AVER PRESS> 0.00000 -169.34685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 296.00000 0.41098 8.99108 9.22978 10.88933 FLUC PROP> 0.66631 0.12105 8.75191 0.43464 273.27869 FLUC INTERN> 6.32365 6.63627 0.00000 4.10275 4.16702 FLUC EXTERN> 6.94402 5.66369 0.00000 3.12883 0.00000 FLUC PRESS> 0.00000 182.18580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63092846E-04 -2.63092846E-04 E AT STEP 0 : -397.51637 -397.51637 CORR. COEFFICIENT : -0.62743829 -0.62743829 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.68010 252.36617 -653.04627 305.64725 DYNA PROP> 20.24993 -397.03380 258.56924 3.64631 242.19230 DYNA INTERN> 80.77599 100.68760 0.00000 37.61972 31.53043 DYNA EXTERN> -145.22553 -476.97041 0.00000 -281.46406 0.00000 DYNA PRESS> 0.00000 -161.46154 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 -399.52937 244.77419 -644.30356 296.45241 DYNA PROP> 21.63995 -397.76754 252.01435 1.76183 458.24594 DYNA INTERN> 82.11385 105.95875 0.00000 40.65740 32.24662 DYNA EXTERN> -162.16670 -466.68339 0.00000 -276.43009 0.00000 DYNA PRESS> 0.00000 -305.49729 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 -399.72174 235.94870 -635.67045 285.76363 DYNA PROP> 21.01892 -397.51458 242.92482 2.20716 168.23731 DYNA INTERN> 79.67275 124.39156 0.00000 34.55613 34.34136 DYNA EXTERN> -158.05401 -473.81649 0.00000 -276.76176 0.00000 DYNA PRESS> 0.00000 -112.15821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.72174 235.94870 -635.67045 285.76363 DYNA PROP> 21.01892 -396.58637 242.92482 3.13538 168.23731 DYNA INTERN> 79.67275 124.39156 0.00000 34.55613 34.34136 DYNA EXTERN> -158.05401 -473.81649 0.00000 -276.76176 0.00000 DYNA PRESS> 0.00000 -112.15821 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 -399.29581 239.24574 -638.54155 289.75675 DYNA PROP> 21.93198 -397.50363 246.46327 1.79219 595.74916 DYNA INTERN> 86.35832 94.17555 0.00000 44.92381 44.83366 DYNA EXTERN> -165.77814 -469.74837 0.00000 -273.30638 0.00000 DYNA PRESS> 0.00000 -397.16611 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 -400.29269 255.95484 -656.24754 309.99359 DYNA PROP> 21.04730 -397.64309 262.56066 2.64961 565.73176 DYNA INTERN> 85.64214 101.76656 0.00000 42.11709 30.65569 DYNA EXTERN> -165.57125 -473.06612 0.00000 -277.79166 0.00000 DYNA PRESS> 0.00000 -377.15451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.29269 255.95484 -656.24754 309.99359 DYNA PROP> 21.04730 -397.68283 262.56066 2.60986 565.73176 DYNA INTERN> 85.64214 101.76656 0.00000 42.11709 30.65569 DYNA EXTERN> -165.57125 -473.06612 0.00000 -277.79166 0.00000 DYNA PRESS> 0.00000 -377.15451 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 -399.55625 244.44206 -643.99831 296.05016 DYNA PROP> 21.76839 -397.72853 251.67658 1.82773 280.01876 DYNA INTERN> 88.47966 97.05731 0.00000 38.76863 39.15424 DYNA EXTERN> -151.99341 -480.18802 0.00000 -275.27673 0.00000 DYNA PRESS> 0.00000 -186.67918 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 -400.60190 264.75308 -665.35498 320.64936 DYNA PROP> 20.10386 -397.64062 271.05119 2.96128 280.15707 DYNA INTERN> 77.16638 95.79628 0.00000 36.86458 38.91830 DYNA EXTERN> -157.10968 -483.23907 0.00000 -273.75177 0.00000 DYNA PRESS> 0.00000 -186.77138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.60190 264.75308 -665.35498 320.64936 DYNA PROP> 20.10386 -396.59452 271.05119 4.00738 280.15707 DYNA INTERN> 77.16638 95.79628 0.00000 36.86458 38.91830 DYNA EXTERN> -157.10968 -483.23907 0.00000 -273.75177 0.00000 DYNA PRESS> 0.00000 -186.77138 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 -399.35221 231.48909 -630.84130 280.36247 DYNA PROP> 21.49529 -397.61962 238.72336 1.73259 33.33011 DYNA INTERN> 85.82885 113.07551 0.00000 36.28370 31.42436 DYNA EXTERN> -144.12561 -480.36614 0.00000 -272.96197 0.00000 DYNA PRESS> 0.00000 -22.22007 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 -400.54086 254.49818 -655.03904 308.22938 DYNA PROP> 19.54914 -397.61572 260.62594 2.92514 414.63139 DYNA INTERN> 71.66363 118.09139 0.00000 36.12223 40.36242 DYNA EXTERN> -153.92987 -492.87858 0.00000 -274.47025 0.00000 DYNA PRESS> 0.00000 -276.42093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.54086 254.49818 -655.03904 308.22938 DYNA PROP> 19.54914 -398.25452 260.62594 2.28634 414.63139 DYNA INTERN> 71.66363 118.09139 0.00000 36.12223 40.36242 DYNA EXTERN> -153.92987 -492.87858 0.00000 -274.47025 0.00000 DYNA PRESS> 0.00000 -276.42093 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 -400.01003 246.84670 -646.85673 298.96248 DYNA PROP> 21.10720 -397.78799 253.63709 2.22204 325.09409 DYNA INTERN> 81.84141 112.99472 0.00000 35.25275 35.55005 DYNA EXTERN> -144.42802 -489.20621 0.00000 -278.86143 0.00000 DYNA PRESS> 0.00000 -216.72939 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 -400.82119 252.50657 -653.32776 305.81730 DYNA PROP> 19.33066 -397.62216 258.26257 3.19903 -85.82809 DYNA INTERN> 70.37217 106.11477 0.00000 42.45207 30.09568 DYNA EXTERN> -144.59973 -478.32372 0.00000 -279.43899 0.00000 DYNA PRESS> 0.00000 57.21873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.90622 245.08625 -644.99247 296.83035 AVER PROP> 20.87074 -397.64615 251.86720 2.26006 238.03763 AVER INTERN> 79.71119 107.43985 0.00000 39.24072 37.61187 AVER EXTERN> -154.40273 -479.20175 0.00000 -275.39161 0.00000 AVER PRESS> 0.00000 -158.69176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 298.00000 0.45602 8.86329 9.16087 10.73456 FLUC PROP> 0.74504 0.11126 8.60128 0.48939 269.43729 FLUC INTERN> 6.85114 6.96015 0.00000 4.40889 4.52247 FLUC EXTERN> 7.36198 8.51444 0.00000 2.70974 0.00000 FLUC PRESS> 0.00000 179.62486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.26554062E-05 -8.26554062E-05 E AT STEP 0 : -397.60479 -397.60479 CORR. COEFFICIENT : -0.21445510 -0.21445510 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.82119 252.50657 -653.32776 305.81730 DYNA PROP> 19.33066 -398.67935 258.26257 2.14184 -85.82809 DYNA INTERN> 70.37217 106.11477 0.00000 42.45207 30.09568 DYNA EXTERN> -144.59973 -478.32372 0.00000 -279.43899 0.00000 DYNA PRESS> 0.00000 57.21873 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 -399.42953 228.60970 -628.03923 276.87517 DYNA PROP> 21.84907 -397.84225 235.91952 1.58727 850.13802 DYNA INTERN> 92.50638 111.01002 0.00000 39.42472 36.97983 DYNA EXTERN> -154.75069 -473.38326 0.00000 -279.82623 0.00000 DYNA PRESS> 0.00000 -566.75868 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 -399.71440 247.73622 -647.45062 300.03980 DYNA PROP> 21.36641 -397.58930 254.58637 2.12510 409.18846 DYNA INTERN> 78.01508 105.56062 0.00000 32.10259 37.21986 DYNA EXTERN> -155.07691 -467.67644 0.00000 -277.59542 0.00000 DYNA PRESS> 0.00000 -272.79231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.71440 247.73622 -647.45062 300.03980 DYNA PROP> 21.36641 -397.51569 254.58637 2.19871 409.18846 DYNA INTERN> 78.01508 105.56062 0.00000 32.10259 37.21986 DYNA EXTERN> -155.07691 -467.67644 0.00000 -277.59542 0.00000 DYNA PRESS> 0.00000 -272.79231 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 -399.49507 225.18570 -624.68077 272.72827 DYNA PROP> 21.75188 -397.51783 232.09879 1.97725 263.23584 DYNA INTERN> 82.68458 106.16755 0.00000 36.78640 45.17661 DYNA EXTERN> -149.72802 -469.80289 0.00000 -275.96500 0.00000 DYNA PRESS> 0.00000 -175.49056 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 -399.73122 233.71072 -633.44194 283.05315 DYNA PROP> 21.86874 -397.68293 240.82065 2.04829 379.39788 DYNA INTERN> 82.63924 122.60135 0.00000 34.94273 37.23826 DYNA EXTERN> -155.82911 -474.53926 0.00000 -280.49515 0.00000 DYNA PRESS> 0.00000 -252.93192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.73122 233.71072 -633.44194 283.05315 DYNA PROP> 21.86874 -396.91977 240.82065 2.81145 379.39788 DYNA INTERN> 82.63924 122.60135 0.00000 34.94273 37.23826 DYNA EXTERN> -155.82911 -474.53926 0.00000 -280.49515 0.00000 DYNA PRESS> 0.00000 -252.93192 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 -400.19568 252.99240 -653.18807 306.40569 DYNA PROP> 20.80477 -397.79071 259.57724 2.40497 -102.36222 DYNA INTERN> 77.89231 102.93252 0.00000 38.41341 35.89984 DYNA EXTERN> -154.38794 -475.88577 0.00000 -278.05244 0.00000 DYNA PRESS> 0.00000 68.24148 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 -399.45855 237.64900 -637.10755 287.82291 DYNA PROP> 21.69430 -397.76777 244.88877 1.69078 -26.32360 DYNA INTERN> 79.06748 106.62400 0.00000 37.64723 37.47574 DYNA EXTERN> -149.33252 -471.58129 0.00000 -277.00819 0.00000 DYNA PRESS> 0.00000 17.54907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.45855 237.64900 -637.10755 287.82291 DYNA PROP> 21.69430 -400.07622 244.88877 -0.61766 -26.32360 DYNA INTERN> 79.06748 106.62400 0.00000 37.64723 37.47574 DYNA EXTERN> -149.33252 -471.58129 0.00000 -277.00819 0.00000 DYNA PRESS> 0.00000 17.54907 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 -399.99308 248.83853 -648.83161 301.37484 DYNA PROP> 21.27737 -397.71933 255.50667 2.27374 589.27450 DYNA INTERN> 93.15884 98.55985 0.00000 32.77703 30.14197 DYNA EXTERN> -132.94973 -495.38486 0.00000 -275.13472 0.00000 DYNA PRESS> 0.00000 -392.84966 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 -399.34816 239.40880 -638.75696 289.95425 DYNA PROP> 22.18868 -397.73272 246.70071 1.61543 334.79348 DYNA INTERN> 95.78242 116.65158 0.00000 33.72950 29.55092 DYNA EXTERN> -153.62454 -487.67044 0.00000 -273.17640 0.00000 DYNA PRESS> 0.00000 -223.19566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.34816 239.40880 -638.75696 289.95425 DYNA PROP> 22.18868 -397.40886 246.70071 1.93930 334.79348 DYNA INTERN> 95.78242 116.65158 0.00000 33.72950 29.55092 DYNA EXTERN> -153.62454 -487.67044 0.00000 -273.17640 0.00000 DYNA PRESS> 0.00000 -223.19566 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 -399.59045 249.76496 -649.35542 302.49686 DYNA PROP> 21.33479 -397.61482 256.58585 1.97563 431.60118 DYNA INTERN> 84.29532 110.20332 0.00000 37.75111 38.83671 DYNA EXTERN> -166.48543 -477.45150 0.00000 -276.50493 0.00000 DYNA PRESS> 0.00000 -287.73412 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 -399.91823 237.17735 -637.09558 287.25168 DYNA PROP> 20.69239 -397.68480 243.67779 2.23344 -103.92049 DYNA INTERN> 73.01801 105.78021 0.00000 39.17239 35.03480 DYNA EXTERN> -144.66128 -469.85407 0.00000 -275.58565 0.00000 DYNA PRESS> 0.00000 69.28033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.89909 245.12195 -645.02104 296.87359 AVER PROP> 20.94740 -397.65368 251.86079 2.24541 258.23901 AVER INTERN> 80.21471 109.93357 0.00000 35.91424 35.64999 AVER EXTERN> -154.33443 -475.04291 0.00000 -277.35622 0.00000 AVER PRESS> 0.00000 -172.15934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 300.00000 0.35046 8.32662 8.55415 10.08459 FLUC PROP> 0.58908 0.10135 8.12159 0.36846 283.73470 FLUC INTERN> 5.62631 6.74154 0.00000 3.94750 4.12587 FLUC EXTERN> 6.92373 6.96983 0.00000 2.53402 0.00000 FLUC PRESS> 0.00000 189.15647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93137367E-05 1.93137367E-05 E AT STEP 0 : -397.66335 -397.66335 CORR. COEFFICIENT : 5.50121430E-02 5.50121430E-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> 150000 300.00000 -399.91823 237.17735 -637.09558 287.25168 DYNA PROP> 20.69239 -398.49770 243.67779 1.42053 -103.92049 DYNA INTERN> 73.01801 105.78021 0.00000 39.17239 35.03480 DYNA EXTERN> -144.66128 -469.85407 0.00000 -275.58565 0.00000 DYNA PRESS> 0.00000 69.28033 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 -399.30201 240.06670 -639.36871 290.75105 DYNA PROP> 21.38324 -397.63332 247.11700 1.66868 37.42981 DYNA INTERN> 76.73523 123.36411 0.00000 37.41070 35.37363 DYNA EXTERN> -158.93976 -479.50655 0.00000 -273.80607 0.00000 DYNA PRESS> 0.00000 -24.95321 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 -399.63005 237.19525 -636.82530 287.27335 DYNA PROP> 21.31217 -397.61928 243.95162 2.01077 -267.74356 DYNA INTERN> 78.33677 103.99209 0.00000 42.75095 38.58637 DYNA EXTERN> -147.79120 -482.52298 0.00000 -270.17729 0.00000 DYNA PRESS> 0.00000 178.49570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.63005 237.19525 -636.82530 287.27335 DYNA PROP> 21.31217 -396.82747 243.95162 2.80258 -267.74356 DYNA INTERN> 78.33677 103.99209 0.00000 42.75095 38.58637 DYNA EXTERN> -147.79120 -482.52298 0.00000 -270.17729 0.00000 DYNA PRESS> 0.00000 178.49570 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 -400.01014 246.32271 -646.33285 298.32786 DYNA PROP> 20.69557 -397.66841 252.79897 2.34173 554.19456 DYNA INTERN> 81.89875 106.29218 0.00000 37.25088 35.77733 DYNA EXTERN> -157.53080 -473.59125 0.00000 -276.42993 0.00000 DYNA PRESS> 0.00000 -369.46304 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 -399.92155 246.12419 -646.04574 298.08742 DYNA PROP> 21.23002 -397.73216 252.89104 2.18940 -16.48621 DYNA INTERN> 80.70110 107.38639 0.00000 35.86036 30.05645 DYNA EXTERN> -151.84849 -468.61774 0.00000 -279.58381 0.00000 DYNA PRESS> 0.00000 10.99081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.92155 246.12419 -646.04574 298.08742 DYNA PROP> 21.23002 -395.80306 252.89104 4.11850 -16.48621 DYNA INTERN> 80.70110 107.38639 0.00000 35.86036 30.05645 DYNA EXTERN> -151.84849 -468.61774 0.00000 -279.58381 0.00000 DYNA PRESS> 0.00000 10.99081 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 -400.28794 243.69934 -643.98728 295.15063 DYNA PROP> 20.70211 -397.76996 250.11610 2.51797 532.16171 DYNA INTERN> 79.55884 105.71866 0.00000 42.07122 36.72632 DYNA EXTERN> -153.29285 -471.86491 0.00000 -282.90456 0.00000 DYNA PRESS> 0.00000 -354.77447 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 -399.89364 244.86132 -644.75497 296.55794 DYNA PROP> 20.99479 -397.65740 251.57297 2.23624 608.48527 DYNA INTERN> 81.86125 114.10618 0.00000 34.39714 33.82565 DYNA EXTERN> -163.96077 -463.72784 0.00000 -281.25658 0.00000 DYNA PRESS> 0.00000 -405.65685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.89364 244.86132 -644.75497 296.55794 DYNA PROP> 20.99479 -395.25938 251.57297 4.63426 608.48527 DYNA INTERN> 81.86125 114.10618 0.00000 34.39714 33.82565 DYNA EXTERN> -163.96077 -463.72784 0.00000 -281.25658 0.00000 DYNA PRESS> 0.00000 -405.65685 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 -399.99819 252.54628 -652.54447 305.86538 DYNA PROP> 21.27041 -397.83606 259.53107 2.16213 571.67578 DYNA INTERN> 85.82665 106.28877 0.00000 35.66228 34.38595 DYNA EXTERN> -160.40230 -474.05115 0.00000 -280.25467 0.00000 DYNA PRESS> 0.00000 -381.11719 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 -399.85336 245.23648 -645.08984 297.01230 DYNA PROP> 21.10731 -397.64573 252.17770 2.20763 -417.84942 DYNA INTERN> 82.20966 107.58176 0.00000 35.15557 35.04352 DYNA EXTERN> -149.54823 -481.47260 0.00000 -274.05952 0.00000 DYNA PRESS> 0.00000 278.56628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.85336 245.23648 -645.08984 297.01230 DYNA PROP> 21.10731 -397.22816 252.17770 2.62521 -417.84942 DYNA INTERN> 82.20966 107.58176 0.00000 35.15557 35.04352 DYNA EXTERN> -149.54823 -481.47260 0.00000 -274.05952 0.00000 DYNA PRESS> 0.00000 278.56628 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 -398.70724 240.83252 -639.53975 291.67854 DYNA PROP> 22.60341 -397.73006 248.92203 0.97717 376.49454 DYNA INTERN> 93.50657 113.54487 0.00000 34.27380 30.22252 DYNA EXTERN> -157.86403 -476.69508 0.00000 -276.52839 0.00000 DYNA PRESS> 0.00000 -250.99636 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 -399.25275 239.16089 -638.41364 289.65399 DYNA PROP> 21.85140 -397.42663 246.56836 1.82612 19.80387 DYNA INTERN> 81.62455 108.19326 0.00000 34.87071 32.10269 DYNA EXTERN> -143.42572 -479.84764 0.00000 -271.93148 0.00000 DYNA PRESS> 0.00000 -13.20258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.90693 244.64704 -644.55397 296.29841 AVER PROP> 20.90493 -397.66944 251.35821 2.23749 262.23935 AVER INTERN> 80.88516 110.84489 0.00000 36.67836 34.22827 AVER EXTERN> -153.58518 -476.64609 0.00000 -276.95938 0.00000 AVER PRESS> 0.00000 -174.82624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 302.00000 0.38455 8.46582 8.71212 10.25317 FLUC PROP> 0.64906 0.09744 8.25337 0.40757 253.38477 FLUC INTERN> 6.31631 7.03397 0.00000 3.32839 3.40192 FLUC EXTERN> 6.81528 6.63009 0.00000 3.20035 0.00000 FLUC PRESS> 0.00000 168.92318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.05614015E-05 3.05614015E-05 E AT STEP 0 : -397.68474 -397.68474 CORR. COEFFICIENT : 9.05430435E-02 9.05430435E-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> 151000 302.00000 -399.25275 239.16089 -638.41364 289.65399 DYNA PROP> 21.85140 -394.66497 246.56836 4.58778 19.80387 DYNA INTERN> 81.62455 108.19326 0.00000 34.87071 32.10269 DYNA EXTERN> -143.42572 -479.84764 0.00000 -271.93148 0.00000 DYNA PRESS> 0.00000 -13.20258 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 -399.27079 234.19160 -633.46239 283.63556 DYNA PROP> 21.63375 -397.48912 241.61059 1.78167 191.70765 DYNA INTERN> 78.05079 113.82351 0.00000 39.08616 39.51615 DYNA EXTERN> -148.43066 -480.38774 0.00000 -275.12060 0.00000 DYNA PRESS> 0.00000 -127.80510 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 -400.93042 254.25150 -655.18192 307.93062 DYNA PROP> 19.70625 -397.52233 260.24721 3.40809 486.70778 DYNA INTERN> 76.38984 106.42561 0.00000 37.39352 34.10750 DYNA EXTERN> -158.28676 -474.76986 0.00000 -276.44176 0.00000 DYNA PRESS> 0.00000 -324.47185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.93042 254.25150 -655.18192 307.93062 DYNA PROP> 19.70625 -402.00880 260.24721 -1.07839 486.70778 DYNA INTERN> 76.38984 106.42561 0.00000 37.39352 34.10750 DYNA EXTERN> -158.28676 -474.76986 0.00000 -276.44176 0.00000 DYNA PRESS> 0.00000 -324.47185 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 -399.24552 233.59553 -632.84105 282.91364 DYNA PROP> 21.74195 -397.50120 241.06018 1.74432 109.10601 DYNA INTERN> 84.80545 106.58018 0.00000 42.27596 33.73563 DYNA EXTERN> -158.68695 -465.09446 0.00000 -276.45686 0.00000 DYNA PRESS> 0.00000 -72.73734 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 -399.73888 256.59825 -656.33713 310.77283 DYNA PROP> 21.35354 -397.56160 263.82122 2.17729 222.28975 DYNA INTERN> 86.84158 105.24429 0.00000 34.89351 32.77581 DYNA EXTERN> -156.49062 -483.00313 0.00000 -276.59857 0.00000 DYNA PRESS> 0.00000 -148.19317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.73888 256.59825 -656.33713 310.77283 DYNA PROP> 21.35354 -396.84012 263.82122 2.89876 222.28975 DYNA INTERN> 86.84158 105.24429 0.00000 34.89351 32.77581 DYNA EXTERN> -156.49062 -483.00313 0.00000 -276.59857 0.00000 DYNA PRESS> 0.00000 -148.19317 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 -400.56803 258.89474 -659.46277 313.55417 DYNA PROP> 20.60696 -397.40064 265.26970 3.16739 -152.87558 DYNA INTERN> 76.69186 98.34385 0.00000 40.97406 31.50925 DYNA EXTERN> -151.03438 -481.11932 0.00000 -274.82810 0.00000 DYNA PRESS> 0.00000 101.91706 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 -400.31366 247.60159 -647.91524 299.87674 DYNA PROP> 21.11422 -397.56924 254.55805 2.74442 445.37219 DYNA INTERN> 79.59802 100.33015 0.00000 41.23498 36.64512 DYNA EXTERN> -150.29617 -479.90987 0.00000 -275.51747 0.00000 DYNA PRESS> 0.00000 -296.91479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.31366 247.60159 -647.91524 299.87674 DYNA PROP> 21.11422 -398.80623 254.55805 1.50742 445.37219 DYNA INTERN> 79.59802 100.33015 0.00000 41.23498 36.64512 DYNA EXTERN> -150.29617 -479.90987 0.00000 -275.51747 0.00000 DYNA PRESS> 0.00000 -296.91479 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 -399.81172 236.43915 -636.25087 286.35762 DYNA PROP> 21.46373 -397.39334 243.41551 2.41838 -310.12600 DYNA INTERN> 70.89725 110.02915 0.00000 41.43235 38.19414 DYNA EXTERN> -155.19779 -467.99011 0.00000 -273.61586 0.00000 DYNA PRESS> 0.00000 206.75067 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 -399.33783 239.95160 -639.28943 290.61165 DYNA PROP> 22.62668 -397.29563 247.50756 2.04220 233.62736 DYNA INTERN> 91.65783 102.88415 0.00000 33.18725 35.71182 DYNA EXTERN> -160.72608 -473.56454 0.00000 -268.43985 0.00000 DYNA PRESS> 0.00000 -155.75157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.33783 239.95160 -639.28943 290.61165 DYNA PROP> 22.62668 -396.33275 247.50756 3.00508 233.62736 DYNA INTERN> 91.65783 102.88415 0.00000 33.18725 35.71182 DYNA EXTERN> -160.72608 -473.56454 0.00000 -268.43985 0.00000 DYNA PRESS> 0.00000 -155.75157 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 -399.77393 254.70013 -654.47406 308.47397 DYNA PROP> 21.59521 -397.26940 261.95021 2.50453 305.83177 DYNA INTERN> 83.02513 102.68408 0.00000 40.35941 26.80612 DYNA EXTERN> -163.82021 -471.17501 0.00000 -272.35358 0.00000 DYNA PRESS> 0.00000 -203.88785 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 -399.53265 239.32296 -638.85561 289.85028 DYNA PROP> 21.95792 -397.35494 246.80735 2.17771 562.13555 DYNA INTERN> 87.77969 114.46069 0.00000 34.33221 36.32227 DYNA EXTERN> -167.33786 -467.96579 0.00000 -276.44683 0.00000 DYNA PRESS> 0.00000 -374.75704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.79587 245.37373 -645.16961 297.17853 AVER PROP> 21.45919 -397.43196 252.46456 2.36391 243.31270 AVER INTERN> 82.61187 108.24269 0.00000 36.33639 35.37827 AVER EXTERN> -158.04646 -475.21486 0.00000 -274.47751 0.00000 AVER PRESS> 0.00000 -162.20846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 304.00000 0.43709 8.83057 9.11462 10.69493 FLUC PROP> 0.73571 0.12710 8.56563 0.46699 248.90733 FLUC INTERN> 6.60878 6.63445 0.00000 4.61042 4.07085 FLUC EXTERN> 7.50658 7.53492 0.00000 2.76358 0.00000 FLUC PRESS> 0.00000 165.93822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28184808E-04 2.28184808E-04 E AT STEP 0 : -397.54617 -397.54617 CORR. COEFFICIENT : 0.51825638 0.51825638 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.53265 239.32296 -638.85561 289.85028 DYNA PROP> 21.95792 -394.21138 246.80735 5.32128 562.13555 DYNA INTERN> 87.77969 114.46069 0.00000 34.33221 36.32227 DYNA EXTERN> -167.33786 -467.96579 0.00000 -276.44683 0.00000 DYNA PRESS> 0.00000 -374.75704 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 -400.50393 245.52220 -646.02613 297.35834 DYNA PROP> 20.97066 -397.28236 252.17003 3.22158 225.68635 DYNA INTERN> 82.11639 106.41445 0.00000 44.43374 30.36369 DYNA EXTERN> -157.91086 -473.22629 0.00000 -278.21725 0.00000 DYNA PRESS> 0.00000 -150.45756 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 -400.22827 238.81548 -639.04375 289.23566 DYNA PROP> 21.07810 -397.35379 245.48997 2.87448 254.86588 DYNA INTERN> 80.24508 110.72766 0.00000 41.97971 34.21698 DYNA EXTERN> -155.97410 -472.77795 0.00000 -277.46112 0.00000 DYNA PRESS> 0.00000 -169.91058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.22827 238.81548 -639.04375 289.23566 DYNA PROP> 21.07810 -397.77947 245.48997 2.44880 254.86588 DYNA INTERN> 80.24508 110.72766 0.00000 41.97971 34.21698 DYNA EXTERN> -155.97410 -472.77795 0.00000 -277.46112 0.00000 DYNA PRESS> 0.00000 -169.91058 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 -400.22679 236.97465 -637.20144 287.00618 DYNA PROP> 21.22889 -397.54069 243.71343 2.68611 -63.24985 DYNA INTERN> 85.67135 109.67919 0.00000 35.17375 32.74403 DYNA EXTERN> -163.46759 -462.90155 0.00000 -274.10061 0.00000 DYNA PRESS> 0.00000 42.16657 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 -399.79518 246.60940 -646.40458 298.67508 DYNA PROP> 21.85248 -397.50669 253.78840 2.28849 374.18941 DYNA INTERN> 89.16064 102.13772 0.00000 32.04000 29.98133 DYNA EXTERN> -159.61730 -470.47599 0.00000 -269.63098 0.00000 DYNA PRESS> 0.00000 -249.45961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.79518 246.60940 -646.40458 298.67508 DYNA PROP> 21.85248 -396.91153 253.78840 2.88365 374.18941 DYNA INTERN> 89.16064 102.13772 0.00000 32.04000 29.98133 DYNA EXTERN> -159.61730 -470.47599 0.00000 -269.63098 0.00000 DYNA PRESS> 0.00000 -249.45961 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 -399.98375 243.76699 -643.75074 295.23257 DYNA PROP> 22.49226 -397.69695 251.23944 2.28680 721.48726 DYNA INTERN> 95.81821 104.40412 0.00000 36.77882 31.16563 DYNA EXTERN> -161.99620 -472.94427 0.00000 -276.97705 0.00000 DYNA PRESS> 0.00000 -480.99151 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 -399.51089 233.99382 -633.50471 283.39602 DYNA PROP> 22.18291 -397.54881 241.48279 1.96208 289.56500 DYNA INTERN> 88.54709 105.82003 0.00000 38.19078 41.72551 DYNA EXTERN> -158.59447 -473.32573 0.00000 -275.86792 0.00000 DYNA PRESS> 0.00000 -193.04333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.51089 233.99382 -633.50471 283.39602 DYNA PROP> 22.18291 -398.23301 241.48279 1.27788 289.56500 DYNA INTERN> 88.54709 105.82003 0.00000 38.19078 41.72551 DYNA EXTERN> -158.59447 -473.32573 0.00000 -275.86792 0.00000 DYNA PRESS> 0.00000 -193.04333 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 -399.94336 252.87859 -652.82195 306.26785 DYNA PROP> 21.83136 -397.46481 260.00136 2.47855 114.11026 DYNA INTERN> 82.56175 103.30598 0.00000 41.21627 32.20033 DYNA EXTERN> -148.80477 -492.19025 0.00000 -271.11124 0.00000 DYNA PRESS> 0.00000 -76.07351 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 -400.24737 250.46438 -650.71175 303.34395 DYNA PROP> 20.76668 -397.44789 257.28763 2.79947 -187.16952 DYNA INTERN> 78.16964 103.87241 0.00000 42.81511 34.91386 DYNA EXTERN> -158.51217 -478.38473 0.00000 -273.58586 0.00000 DYNA PRESS> 0.00000 124.77968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.24737 250.46438 -650.71175 303.34395 DYNA PROP> 20.76668 -396.19450 257.28763 4.05286 -187.16952 DYNA INTERN> 78.16964 103.87241 0.00000 42.81511 34.91386 DYNA EXTERN> -158.51217 -478.38473 0.00000 -273.58586 0.00000 DYNA PRESS> 0.00000 124.77968 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 -399.90076 251.77332 -651.67408 304.92924 DYNA PROP> 21.90089 -397.35690 259.05114 2.54386 368.75491 DYNA INTERN> 89.14230 109.39497 0.00000 36.48639 28.34805 DYNA EXTERN> -160.32199 -480.32567 0.00000 -274.39813 0.00000 DYNA PRESS> 0.00000 -245.83661 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 -399.67916 236.31295 -635.99211 286.20478 DYNA PROP> 22.26000 -397.37235 243.80604 2.30681 65.27288 DYNA INTERN> 90.31861 102.80496 0.00000 42.40935 36.80119 DYNA EXTERN> -154.04373 -479.76450 0.00000 -274.51799 0.00000 DYNA PRESS> 0.00000 -43.51526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.88323 244.95549 -644.83872 296.67198 AVER PROP> 21.76545 -397.47506 252.18011 2.40817 248.04121 AVER INTERN> 84.98368 105.85229 0.00000 39.07257 34.45163 AVER EXTERN> -158.02779 -476.39496 0.00000 -274.77614 0.00000 AVER PRESS> 0.00000 -165.36081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 306.00000 0.41926 8.54437 8.82372 10.34830 FLUC PROP> 0.71271 0.09740 8.29888 0.45190 263.58691 FLUC INTERN> 6.52680 6.54879 0.00000 4.17489 3.93175 FLUC EXTERN> 6.18163 7.04797 0.00000 2.46015 0.00000 FLUC PRESS> 0.00000 175.72461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.16110273E-06 8.16110273E-06 E AT STEP 0 : -397.47914 -397.47914 CORR. COEFFICIENT : 2.41879987E-02 2.41879987E-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> 153000 306.00000 -399.67916 236.31295 -635.99211 286.20478 DYNA PROP> 22.26000 -394.59726 243.80604 5.08190 65.27288 DYNA INTERN> 90.31861 102.80496 0.00000 42.40935 36.80119 DYNA EXTERN> -154.04373 -479.76450 0.00000 -274.51799 0.00000 DYNA PRESS> 0.00000 -43.51526 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 -400.54589 262.35269 -662.89857 317.74218 DYNA PROP> 21.23805 -397.48322 268.91975 3.06267 399.67189 DYNA INTERN> 82.33265 102.23900 0.00000 35.85674 36.90439 DYNA EXTERN> -161.52591 -482.34843 0.00000 -276.35701 0.00000 DYNA PRESS> 0.00000 -266.44792 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 -399.75324 242.53226 -642.28550 293.73715 DYNA PROP> 22.35839 -397.56112 249.93477 2.19213 -83.47447 DYNA INTERN> 83.72891 102.09945 0.00000 35.87474 48.07302 DYNA EXTERN> -144.21590 -495.34460 0.00000 -272.50111 0.00000 DYNA PRESS> 0.00000 55.64964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.75324 242.53226 -642.28550 293.73715 DYNA PROP> 22.35839 -396.68443 249.93477 3.06882 -83.47447 DYNA INTERN> 83.72891 102.09945 0.00000 35.87474 48.07302 DYNA EXTERN> -144.21590 -495.34460 0.00000 -272.50111 0.00000 DYNA PRESS> 0.00000 55.64964 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 -400.66653 267.25029 -667.91682 323.67380 DYNA PROP> 21.11388 -397.67377 273.91345 2.99277 745.83720 DYNA INTERN> 83.92280 96.13591 0.00000 33.34165 33.91185 DYNA EXTERN> -150.75323 -488.38557 0.00000 -276.09023 0.00000 DYNA PRESS> 0.00000 -497.22480 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 -399.50093 229.28027 -628.78120 277.68732 DYNA PROP> 22.10711 -397.61097 236.74993 1.88996 402.23957 DYNA INTERN> 92.30116 115.30793 0.00000 39.10888 34.88960 DYNA EXTERN> -163.96601 -473.37711 0.00000 -273.04564 0.00000 DYNA PRESS> 0.00000 -268.15972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.50093 229.28027 -628.78120 277.68732 DYNA PROP> 22.10711 -397.53729 236.74993 1.96363 402.23957 DYNA INTERN> 92.30116 115.30793 0.00000 39.10888 34.88960 DYNA EXTERN> -163.96601 -473.37711 0.00000 -273.04564 0.00000 DYNA PRESS> 0.00000 -268.15972 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 -399.69003 246.82648 -646.51652 298.93799 DYNA PROP> 22.25371 -397.80522 254.34899 1.88482 250.32546 DYNA INTERN> 92.82108 108.27554 0.00000 35.92948 28.64964 DYNA EXTERN> -157.62348 -481.72765 0.00000 -272.84113 0.00000 DYNA PRESS> 0.00000 -166.88364 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 -400.03454 244.78492 -644.81946 296.46540 DYNA PROP> 21.52630 -397.82163 252.15383 2.21292 358.83854 DYNA INTERN> 84.60361 106.56218 0.00000 35.42478 34.23435 DYNA EXTERN> -149.79852 -481.28998 0.00000 -274.55589 0.00000 DYNA PRESS> 0.00000 -239.22569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.03454 244.78492 -644.81946 296.46540 DYNA PROP> 21.52630 -395.97837 252.15383 4.05617 358.83854 DYNA INTERN> 84.60361 106.56218 0.00000 35.42478 34.23435 DYNA EXTERN> -149.79852 -481.28998 0.00000 -274.55589 0.00000 DYNA PRESS> 0.00000 -239.22569 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 -400.38914 254.80121 -655.19035 308.59640 DYNA PROP> 20.80101 -397.67720 261.75082 2.71195 196.85162 DYNA INTERN> 80.34738 96.45187 0.00000 39.34983 38.22589 DYNA EXTERN> -150.11367 -483.65945 0.00000 -275.79221 0.00000 DYNA PRESS> 0.00000 -131.23441 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 -400.34718 258.10364 -658.45082 312.59605 DYNA PROP> 21.42954 -397.55843 264.97391 2.78876 9.99296 DYNA INTERN> 78.91776 101.87165 0.00000 36.87144 33.22993 DYNA EXTERN> -160.30194 -472.48781 0.00000 -276.55186 0.00000 DYNA PRESS> 0.00000 -6.66197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.34718 258.10364 -658.45082 312.59605 DYNA PROP> 21.42954 -399.27832 264.97391 1.06886 9.99296 DYNA INTERN> 78.91776 101.87165 0.00000 36.87144 33.22993 DYNA EXTERN> -160.30194 -472.48781 0.00000 -276.55186 0.00000 DYNA PRESS> 0.00000 -6.66197 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 -399.89693 246.59507 -646.49201 298.65773 DYNA PROP> 22.08838 -397.50382 253.94964 2.39311 469.34293 DYNA INTERN> 95.39281 98.32723 0.00000 37.83812 32.02996 DYNA EXTERN> -157.40669 -475.34453 0.00000 -277.32892 0.00000 DYNA PRESS> 0.00000 -312.89529 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 -399.46214 243.91460 -643.37674 295.41133 DYNA PROP> 22.98287 -397.64027 251.86098 1.82187 211.62647 DYNA INTERN> 86.43656 102.70473 0.00000 38.28930 38.50515 DYNA EXTERN> -157.71025 -472.11560 0.00000 -279.48663 0.00000 DYNA PRESS> 0.00000 -141.08431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.01094 245.93776 -645.94870 297.86164 AVER PROP> 21.75802 -397.61601 253.12878 2.39492 261.72279 AVER INTERN> 86.39708 105.62924 0.00000 38.39403 35.48659 AVER EXTERN> -156.34882 -480.60670 0.00000 -274.90012 0.00000 AVER PRESS> 0.00000 -174.48186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 308.00000 0.38877 8.41577 8.65819 10.19256 FLUC PROP> 0.64946 0.11903 8.18462 0.40860 230.14356 FLUC INTERN> 6.05654 7.07064 0.00000 4.37815 4.17486 FLUC EXTERN> 6.43039 6.21566 0.00000 2.40404 0.00000 FLUC PRESS> 0.00000 153.42904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.88391714E-06 -8.88391714E-06 E AT STEP 0 : -397.61157 -397.61157 CORR. COEFFICIENT : -2.15460977E-02 -2.15460977E-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> 154000 308.00000 -399.46214 243.91460 -643.37674 295.41133 DYNA PROP> 22.98287 -399.79847 251.86098 -0.33634 211.62647 DYNA INTERN> 86.43656 102.70473 0.00000 38.28930 38.50515 DYNA EXTERN> -157.71025 -472.11560 0.00000 -279.48663 0.00000 DYNA PRESS> 0.00000 -141.08431 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 -399.89437 260.87996 -660.77433 315.95853 DYNA PROP> 22.23981 -397.44916 268.28578 2.44521 117.13403 DYNA INTERN> 87.85993 97.39171 0.00000 34.34019 29.67051 DYNA EXTERN> -155.36148 -478.35078 0.00000 -276.32440 0.00000 DYNA PRESS> 0.00000 -78.08935 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 -399.48655 238.92692 -638.41347 289.37063 DYNA PROP> 22.79012 -397.57316 246.85603 1.91339 -221.13122 DYNA INTERN> 84.74835 110.86661 0.00000 38.61627 29.16709 DYNA EXTERN> -150.05962 -475.18883 0.00000 -276.56334 0.00000 DYNA PRESS> 0.00000 147.42081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.48655 238.92692 -638.41347 289.37063 DYNA PROP> 22.79012 -397.68103 246.85603 1.80553 -221.13122 DYNA INTERN> 84.74835 110.86661 0.00000 38.61627 29.16709 DYNA EXTERN> -150.05962 -475.18883 0.00000 -276.56334 0.00000 DYNA PRESS> 0.00000 147.42081 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 -399.19990 234.73710 -633.93700 284.29622 DYNA PROP> 23.22639 -397.38897 242.73525 1.81093 682.55789 DYNA INTERN> 97.31811 113.62051 0.00000 36.29870 39.82950 DYNA EXTERN> -164.98413 -482.27790 0.00000 -273.74179 0.00000 DYNA PRESS> 0.00000 -455.03859 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 -399.47194 241.92880 -641.40073 293.00628 DYNA PROP> 22.76605 -397.45817 249.76146 2.01377 227.43241 DYNA INTERN> 97.22942 104.64358 0.00000 33.33074 28.08563 DYNA EXTERN> -164.27712 -470.20106 0.00000 -270.21192 0.00000 DYNA PRESS> 0.00000 -151.62161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.47194 241.92880 -641.40073 293.00628 DYNA PROP> 22.76605 -399.97508 249.76146 -0.50315 227.43241 DYNA INTERN> 97.22942 104.64358 0.00000 33.33074 28.08563 DYNA EXTERN> -164.27712 -470.20106 0.00000 -270.21192 0.00000 DYNA PRESS> 0.00000 -151.62161 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 -400.35118 252.41377 -652.76496 305.70491 DYNA PROP> 21.33169 -397.25958 259.29074 3.09161 529.08940 DYNA INTERN> 87.65351 111.76994 0.00000 28.99871 31.49821 DYNA EXTERN> -153.26583 -488.90685 0.00000 -270.51265 0.00000 DYNA PRESS> 0.00000 -352.72626 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 -400.32321 252.38112 -652.70432 305.66535 DYNA PROP> 21.08131 -397.41559 259.41401 2.90762 139.08864 DYNA INTERN> 86.24127 110.23824 0.00000 34.57616 35.17166 DYNA EXTERN> -152.91696 -492.00252 0.00000 -274.01218 0.00000 DYNA PRESS> 0.00000 -92.72576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.32321 252.38112 -652.70432 305.66535 DYNA PROP> 21.08131 -400.08888 259.41401 0.23433 139.08864 DYNA INTERN> 86.24127 110.23824 0.00000 34.57616 35.17166 DYNA EXTERN> -152.91696 -492.00252 0.00000 -274.01218 0.00000 DYNA PRESS> 0.00000 -92.72576 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 -400.50628 260.39945 -660.90572 315.37657 DYNA PROP> 20.63776 -397.31689 267.22896 3.18939 59.83584 DYNA INTERN> 77.65523 112.96676 0.00000 29.23800 35.80584 DYNA EXTERN> -164.86156 -476.74899 0.00000 -274.96100 0.00000 DYNA PRESS> 0.00000 -39.89056 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 -398.95700 235.51352 -634.47052 285.23656 DYNA PROP> 23.03253 -397.62919 243.87741 1.32781 365.73735 DYNA INTERN> 91.31461 117.20808 0.00000 39.18607 35.48340 DYNA EXTERN> -164.11335 -476.15331 0.00000 -277.39601 0.00000 DYNA PRESS> 0.00000 -243.82490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.95700 235.51352 -634.47052 285.23656 DYNA PROP> 23.03253 -396.25244 243.87741 2.70457 365.73735 DYNA INTERN> 91.31461 117.20808 0.00000 39.18607 35.48340 DYNA EXTERN> -164.11335 -476.15331 0.00000 -277.39601 0.00000 DYNA PRESS> 0.00000 -243.82490 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 -399.84756 240.07668 -639.92423 290.76313 DYNA PROP> 21.87946 -397.50905 247.39102 2.33851 298.75071 DYNA INTERN> 83.89732 113.06910 0.00000 40.13688 30.46276 DYNA EXTERN> -158.97050 -472.80000 0.00000 -275.71980 0.00000 DYNA PRESS> 0.00000 -199.16714 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 -399.79160 237.86181 -637.65341 288.08064 DYNA PROP> 21.29167 -397.46187 245.09433 2.32974 488.67629 DYNA INTERN> 84.01710 117.27692 0.00000 32.50685 39.21875 DYNA EXTERN> -167.62559 -467.47508 0.00000 -275.57236 0.00000 DYNA PRESS> 0.00000 -325.78419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.89509 246.75390 -646.64899 298.85009 AVER PROP> 22.01596 -397.42995 254.14371 2.46513 254.32588 AVER INTERN> 86.96023 107.03343 0.00000 36.05773 34.94226 AVER EXTERN> -157.64095 -479.52092 0.00000 -274.48077 0.00000 AVER PRESS> 0.00000 -169.55058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 310.00000 0.42922 8.18321 8.47975 9.91090 FLUC PROP> 0.71700 0.09060 7.91221 0.46475 284.63635 FLUC INTERN> 6.64694 6.98375 0.00000 3.99270 3.72748 FLUC EXTERN> 6.59427 7.08217 0.00000 3.10746 0.00000 FLUC PRESS> 0.00000 189.75757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.66010608E-05 -1.66010608E-05 E AT STEP 0 : -397.42164 -397.42164 CORR. COEFFICIENT : -5.28976908E-02 -5.28976908E-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> 155000 310.00000 -399.79160 237.86181 -637.65341 288.08064 DYNA PROP> 21.29167 -395.82019 245.09433 3.97141 488.67629 DYNA INTERN> 84.01710 117.27692 0.00000 32.50685 39.21875 DYNA EXTERN> -167.62559 -467.47508 0.00000 -275.57236 0.00000 DYNA PRESS> 0.00000 -325.78419 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 -399.73594 240.96429 -640.70024 291.83814 DYNA PROP> 21.72210 -397.41850 248.33153 2.31744 300.41273 DYNA INTERN> 84.11741 103.44500 0.00000 34.89792 38.43247 DYNA EXTERN> -161.30634 -463.69831 0.00000 -276.58839 0.00000 DYNA PRESS> 0.00000 -200.27515 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 -400.03785 254.52464 -654.56249 308.26143 DYNA PROP> 21.50707 -397.31599 261.52679 2.72187 434.11967 DYNA INTERN> 83.10779 94.06413 0.00000 36.69992 40.62752 DYNA EXTERN> -163.51469 -471.89054 0.00000 -273.65662 0.00000 DYNA PRESS> 0.00000 -289.41311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.03785 254.52464 -654.56249 308.26143 DYNA PROP> 21.50707 -396.33710 261.52679 3.70075 434.11967 DYNA INTERN> 83.10779 94.06413 0.00000 36.69992 40.62752 DYNA EXTERN> -163.51469 -471.89054 0.00000 -273.65662 0.00000 DYNA PRESS> 0.00000 -289.41311 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 -399.48609 242.81729 -642.30338 294.08235 DYNA PROP> 22.89434 -397.54654 250.69771 1.93955 495.69832 DYNA INTERN> 102.68462 103.26708 0.00000 31.52832 35.43711 DYNA EXTERN> -163.18321 -477.30327 0.00000 -274.73403 0.00000 DYNA PRESS> 0.00000 -330.46555 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 -400.59410 243.35757 -643.95166 294.73670 DYNA PROP> 20.89163 -397.47333 250.16307 3.12076 127.80994 DYNA INTERN> 76.69460 117.80671 0.00000 34.51521 37.49528 DYNA EXTERN> -148.80770 -488.23538 0.00000 -273.42038 0.00000 DYNA PRESS> 0.00000 -85.20663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.59410 243.35757 -643.95166 294.73670 DYNA PROP> 20.89163 -399.76693 250.16307 0.82716 127.80994 DYNA INTERN> 76.69460 117.80671 0.00000 34.51521 37.49528 DYNA EXTERN> -148.80770 -488.23538 0.00000 -273.42038 0.00000 DYNA PRESS> 0.00000 -85.20663 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 -398.74408 241.80336 -640.54744 292.85435 DYNA PROP> 23.10463 -397.53971 250.34502 1.20438 148.25748 DYNA INTERN> 88.56534 123.43739 0.00000 28.03705 34.96213 DYNA EXTERN> -156.90489 -486.00936 0.00000 -272.63510 0.00000 DYNA PRESS> 0.00000 -98.83832 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 -400.28618 249.76215 -650.04833 302.49346 DYNA PROP> 21.48959 -397.35020 256.93857 2.93598 63.29170 DYNA INTERN> 86.35724 106.98671 0.00000 36.42419 37.98886 DYNA EXTERN> -151.62188 -493.07035 0.00000 -273.11311 0.00000 DYNA PRESS> 0.00000 -42.19447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.28618 249.76215 -650.04833 302.49346 DYNA PROP> 21.48959 -396.74113 256.93857 3.54506 63.29170 DYNA INTERN> 86.35724 106.98671 0.00000 36.42419 37.98886 DYNA EXTERN> -151.62188 -493.07035 0.00000 -273.11311 0.00000 DYNA PRESS> 0.00000 -42.19447 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 -399.39475 242.76586 -642.16061 294.02007 DYNA PROP> 23.56873 -397.44575 250.91023 1.94900 48.91260 DYNA INTERN> 88.87141 96.30566 0.00000 38.24956 39.49891 DYNA EXTERN> -147.13998 -482.82616 0.00000 -275.12001 0.00000 DYNA PRESS> 0.00000 -32.60840 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 -400.73189 250.80252 -651.53441 303.75347 DYNA PROP> 21.38824 -397.35834 257.58665 3.37355 598.62488 DYNA INTERN> 90.54767 100.40284 0.00000 38.30535 35.16516 DYNA EXTERN> -165.94126 -470.33847 0.00000 -279.67570 0.00000 DYNA PRESS> 0.00000 -399.08326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.73189 250.80252 -651.53441 303.75347 DYNA PROP> 21.38824 -396.99126 257.58665 3.74063 598.62488 DYNA INTERN> 90.54767 100.40284 0.00000 38.30535 35.16516 DYNA EXTERN> -165.94126 -470.33847 0.00000 -279.67570 0.00000 DYNA PRESS> 0.00000 -399.08326 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 -399.23104 240.42703 -639.65807 291.18745 DYNA PROP> 23.16176 -397.45849 248.56928 1.77255 275.99464 DYNA INTERN> 90.46997 123.57123 0.00000 27.85873 41.01960 DYNA EXTERN> -173.23028 -472.62332 0.00000 -276.72401 0.00000 DYNA PRESS> 0.00000 -183.99642 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 -400.42547 258.14556 -658.57103 312.64682 DYNA PROP> 20.91568 -397.41760 265.05548 3.00787 525.13094 DYNA INTERN> 75.43364 100.15383 0.00000 36.48112 32.25348 DYNA EXTERN> -158.82958 -468.26906 0.00000 -275.79446 0.00000 DYNA PRESS> 0.00000 -350.08729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.91531 246.24937 -646.16468 298.23904 AVER PROP> 22.06164 -397.43733 253.68432 2.47797 242.24926 AVER INTERN> 85.82350 108.66848 0.00000 35.15752 35.09167 AVER EXTERN> -158.58249 -477.35790 0.00000 -274.96546 0.00000 AVER PRESS> 0.00000 -161.49950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 312.00000 0.46401 8.69320 9.00757 10.52856 FLUC PROP> 0.77062 0.08476 8.44465 0.50560 253.73768 FLUC INTERN> 6.45074 7.08821 0.00000 4.10938 4.18999 FLUC EXTERN> 6.26315 7.62260 0.00000 1.92828 0.00000 FLUC PRESS> 0.00000 169.15846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28462801E-05 2.28462801E-05 E AT STEP 0 : -397.44877 -397.44877 CORR. COEFFICIENT : 7.78066296E-02 7.78066296E-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> 156000 312.00000 -400.42547 258.14556 -658.57103 312.64682 DYNA PROP> 20.91568 -398.54424 265.05548 1.88123 525.13094 DYNA INTERN> 75.43364 100.15383 0.00000 36.48112 32.25348 DYNA EXTERN> -158.82958 -468.26906 0.00000 -275.79446 0.00000 DYNA PRESS> 0.00000 -350.08729 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 -399.63912 242.86063 -642.49975 294.13484 DYNA PROP> 22.20664 -397.50095 250.39103 2.13818 231.60724 DYNA INTERN> 84.33773 106.53893 0.00000 31.81079 35.46852 DYNA EXTERN> -153.51391 -469.77558 0.00000 -277.36623 0.00000 DYNA PRESS> 0.00000 -154.40483 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 -399.76379 237.76166 -637.52545 287.95935 DYNA PROP> 22.28785 -397.74258 245.45875 2.02121 283.01103 DYNA INTERN> 88.79108 108.76892 0.00000 35.20617 33.95152 DYNA EXTERN> -164.17375 -458.22918 0.00000 -281.84021 0.00000 DYNA PRESS> 0.00000 -188.67402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.76379 237.76166 -637.52545 287.95935 DYNA PROP> 22.28785 -397.97061 245.45875 1.79318 283.01103 DYNA INTERN> 88.79108 108.76892 0.00000 35.20617 33.95152 DYNA EXTERN> -164.17375 -458.22918 0.00000 -281.84021 0.00000 DYNA PRESS> 0.00000 -188.67402 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 -400.56487 246.34639 -646.91126 298.35654 DYNA PROP> 21.32657 -397.52475 253.19095 3.04011 171.03706 DYNA INTERN> 82.30449 106.04261 0.00000 37.30867 35.43363 DYNA EXTERN> -157.95689 -467.71862 0.00000 -282.32515 0.00000 DYNA PRESS> 0.00000 -114.02471 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 -400.13359 247.05938 -647.19297 299.22007 DYNA PROP> 21.66688 -397.35091 254.17030 2.78268 444.47611 DYNA INTERN> 84.61787 105.40024 0.00000 34.45313 37.37565 DYNA EXTERN> -162.21782 -472.45426 0.00000 -274.36777 0.00000 DYNA PRESS> 0.00000 -296.31741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.13359 247.05938 -647.19297 299.22007 DYNA PROP> 21.66688 -398.15469 254.17030 1.97890 444.47611 DYNA INTERN> 84.61787 105.40024 0.00000 34.45313 37.37565 DYNA EXTERN> -162.21782 -472.45426 0.00000 -274.36777 0.00000 DYNA PRESS> 0.00000 -296.31741 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 -399.92512 250.79686 -650.72199 303.74663 DYNA PROP> 22.25709 -397.40344 258.08584 2.52169 230.36276 DYNA INTERN> 88.19576 107.52253 0.00000 31.57161 33.19278 DYNA EXTERN> -160.02385 -478.99596 0.00000 -272.18487 0.00000 DYNA PRESS> 0.00000 -153.57517 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 -400.04478 255.10759 -655.15237 308.96746 DYNA PROP> 21.52446 -397.26951 261.87841 2.77527 684.53899 DYNA INTERN> 81.49964 102.08669 0.00000 35.43394 42.23304 DYNA EXTERN> -159.89936 -481.00503 0.00000 -275.50130 0.00000 DYNA PRESS> 0.00000 -456.35933 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> 156600 313.20000 -400.04478 255.10759 -655.15237 308.96746 DYNA PROP> 21.52446 -395.74389 261.87841 4.30088 684.53899 DYNA INTERN> 81.49964 102.08669 0.00000 35.43394 42.23304 DYNA EXTERN> -159.89936 -481.00503 0.00000 -275.50130 0.00000 DYNA PRESS> 0.00000 -456.35933 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 -399.73159 247.36743 -647.09902 299.59315 DYNA PROP> 21.80559 -397.30042 254.42331 2.43117 362.44145 DYNA INTERN> 84.00883 103.75144 0.00000 34.73700 36.45595 DYNA EXTERN> -152.91569 -478.16353 0.00000 -274.97302 0.00000 DYNA PRESS> 0.00000 -241.62764 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 -400.06117 250.66123 -650.72240 303.58236 DYNA PROP> 20.58333 -397.18562 257.33827 2.87555 505.40878 DYNA INTERN> 86.82819 101.48217 0.00000 37.27855 41.30074 DYNA EXTERN> -165.49289 -475.89259 0.00000 -276.22658 0.00000 DYNA PRESS> 0.00000 -336.93918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.06117 250.66123 -650.72240 303.58236 DYNA PROP> 20.58333 -397.71489 257.33827 2.34628 505.40878 DYNA INTERN> 86.82819 101.48217 0.00000 37.27855 41.30074 DYNA EXTERN> -165.49289 -475.89259 0.00000 -276.22658 0.00000 DYNA PRESS> 0.00000 -336.93918 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 -399.40900 245.58601 -644.99501 297.43562 DYNA PROP> 21.56909 -397.29716 252.95712 2.11184 -194.99298 DYNA INTERN> 77.83770 110.95043 0.00000 37.16610 39.91941 DYNA EXTERN> -157.57051 -480.77494 0.00000 -272.52319 0.00000 DYNA PRESS> 0.00000 129.99532 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 -399.97044 271.28006 -671.25050 328.55436 DYNA PROP> 21.19853 -397.26665 278.09000 2.70380 369.36999 DYNA INTERN> 89.67947 92.91162 0.00000 35.16531 28.80878 DYNA EXTERN> -164.68528 -480.08567 0.00000 -273.04474 0.00000 DYNA PRESS> 0.00000 -246.24666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.81929 246.93747 -646.75676 299.07242 AVER PROP> 21.74346 -397.40238 254.18723 2.41690 258.02363 AVER INTERN> 83.11667 106.40375 0.00000 36.74841 36.11427 AVER EXTERN> -159.48454 -474.04409 0.00000 -275.61123 0.00000 AVER PRESS> 0.00000 -172.01575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 314.00000 0.40808 8.59344 8.80272 10.40774 FLUC PROP> 0.65044 0.13773 8.35025 0.41120 271.28313 FLUC INTERN> 6.30326 7.30546 0.00000 3.93456 3.84984 FLUC EXTERN> 6.28645 7.79076 0.00000 3.22119 0.00000 FLUC PRESS> 0.00000 180.85542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.40270046E-04 3.40270046E-04 E AT STEP 0 : -397.57269 -397.57269 CORR. COEFFICIENT : 0.71320613 0.71320613 VELOCITIES HAVE BEEN SCALED - 0.98841 OLD TEMPERATURE - 328.5544 NEW TEMPERATURE - 320.9857 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.4769289 VELOCITY : -4.90552177E-14 3.12895811E-14 3.29258528E-03 ANGULAR MOMENTUM : 257.85039 -523.85153 1.52733638E-10 KINETIC ENERGY : 1.90650028E-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> 157000 314.00000 -406.58588 264.66462 -671.25050 320.54223 DYNA PROP> 21.19853 -404.31499 271.47285 2.27089 368.60772 DYNA INTERN> 89.67947 92.91162 0.00000 35.16531 28.80878 DYNA EXTERN> -164.68528 -480.08567 0.00000 -273.04474 0.00000 DYNA PRESS> 0.00000 -245.73848 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 -406.54904 248.65880 -655.20784 301.15716 DYNA PROP> 20.81407 -403.94416 255.47723 2.60488 656.42944 DYNA INTERN> 84.20898 105.44491 0.00000 37.84887 33.39851 DYNA EXTERN> -169.64223 -471.85255 0.00000 -274.61432 0.00000 DYNA PRESS> 0.00000 -437.61962 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 -406.77086 264.73525 -671.50610 320.62776 DYNA PROP> 19.82734 -403.62771 270.88351 3.14315 322.51898 DYNA INTERN> 73.22700 93.57886 0.00000 33.95468 34.12515 DYNA EXTERN> -152.17356 -483.27519 0.00000 -270.94305 0.00000 DYNA PRESS> 0.00000 -215.01265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.77086 264.73525 -671.50610 320.62776 DYNA PROP> 19.82734 -405.10082 270.88351 1.67004 322.51898 DYNA INTERN> 73.22700 93.57886 0.00000 33.95468 34.12515 DYNA EXTERN> -152.17356 -483.27519 0.00000 -270.94305 0.00000 DYNA PRESS> 0.00000 -215.01265 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 -406.11383 243.74052 -649.85435 295.20050 DYNA PROP> 21.20935 -403.70756 250.63935 2.40627 397.21791 DYNA INTERN> 84.63477 107.23741 0.00000 39.34457 37.61897 DYNA EXTERN> -168.37426 -479.36712 0.00000 -270.94869 0.00000 DYNA PRESS> 0.00000 -264.81194 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 -406.18430 250.46164 -656.64595 303.34063 DYNA PROP> 21.04809 -403.82404 257.47713 2.36027 119.89513 DYNA INTERN> 79.14798 107.46859 0.00000 32.54639 38.01837 DYNA EXTERN> -166.60291 -473.57737 0.00000 -273.64701 0.00000 DYNA PRESS> 0.00000 -79.93009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.18430 250.46164 -656.64595 303.34063 DYNA PROP> 21.04809 -404.07850 257.47713 2.10580 119.89513 DYNA INTERN> 79.14798 107.46859 0.00000 32.54639 38.01837 DYNA EXTERN> -166.60291 -473.57737 0.00000 -273.64701 0.00000 DYNA PRESS> 0.00000 -79.93009 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 -406.57823 246.65690 -653.23513 298.73260 DYNA PROP> 20.88082 -403.73664 253.38869 2.84159 392.64756 DYNA INTERN> 76.96913 105.34654 0.00000 38.14234 30.94981 DYNA EXTERN> -160.57591 -475.25640 0.00000 -268.81064 0.00000 DYNA PRESS> 0.00000 -261.76504 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 -406.17265 246.08352 -652.25617 298.03817 DYNA PROP> 21.43384 -403.73163 252.98816 2.44102 475.25815 DYNA INTERN> 83.91653 105.15319 0.00000 39.45806 34.81382 DYNA EXTERN> -157.38433 -486.81961 0.00000 -271.39384 0.00000 DYNA PRESS> 0.00000 -316.83877 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> 157600 315.20000 -406.17265 246.08352 -652.25617 298.03817 DYNA PROP> 21.43384 -402.98065 252.98816 3.19200 475.25815 DYNA INTERN> 83.91653 105.15319 0.00000 39.45806 34.81382 DYNA EXTERN> -157.38433 -486.81961 0.00000 -271.39384 0.00000 DYNA PRESS> 0.00000 -316.83877 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 -406.66079 261.56322 -668.22401 316.78604 DYNA PROP> 20.12416 -403.79905 267.94497 2.86174 -126.90308 DYNA INTERN> 71.23901 95.10239 0.00000 44.13685 31.93992 DYNA EXTERN> -154.63336 -482.74535 0.00000 -273.26346 0.00000 DYNA PRESS> 0.00000 84.60205 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 -405.95000 238.90605 -644.85605 289.34536 DYNA PROP> 20.69237 -403.73727 245.98345 2.21273 474.77761 DYNA INTERN> 83.23279 108.28841 0.00000 49.12183 30.64456 DYNA EXTERN> -160.09569 -482.79927 0.00000 -273.24869 0.00000 DYNA PRESS> 0.00000 -316.51841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95000 238.90605 -644.85605 289.34536 DYNA PROP> 20.69237 -404.15051 245.98345 1.79949 474.77761 DYNA INTERN> 83.23279 108.28841 0.00000 49.12183 30.64456 DYNA EXTERN> -160.09569 -482.79927 0.00000 -273.24869 0.00000 DYNA PRESS> 0.00000 -316.51841 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 -406.35752 246.75574 -653.11326 298.85231 DYNA PROP> 21.03845 -403.68363 253.65445 2.67389 279.13049 DYNA INTERN> 72.21843 120.23892 0.00000 36.82124 37.05283 DYNA EXTERN> -169.14605 -475.21229 0.00000 -275.08634 0.00000 DYNA PRESS> 0.00000 -186.08699 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 -406.02054 254.11274 -660.13328 307.76257 DYNA PROP> 21.50506 -403.79095 261.27583 2.22959 549.33464 DYNA INTERN> 88.98289 97.54664 0.00000 37.86333 31.43236 DYNA EXTERN> -170.25200 -473.44629 0.00000 -272.26022 0.00000 DYNA PRESS> 0.00000 -366.22309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.11669 245.82892 -651.94561 297.72982 AVER PROP> 21.20338 -403.78000 252.84217 2.33669 254.63944 AVER INTERN> 81.29521 106.96967 0.00000 39.76242 33.87636 AVER EXTERN> -162.36511 -479.39063 0.00000 -272.09353 0.00000 AVER PRESS> 0.00000 -169.75962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 316.00000 0.36423 8.02942 8.26079 9.72464 FLUC PROP> 0.61835 0.08995 7.79597 0.38648 300.86669 FLUC INTERN> 5.88330 6.50246 0.00000 4.16875 4.00900 FLUC EXTERN> 6.86895 5.44443 0.00000 2.04284 0.00000 FLUC PRESS> 0.00000 200.57780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61688264E-04 1.61688264E-04 E AT STEP 0 : -403.86093 -403.86093 CORR. COEFFICIENT : 0.51888859 0.51888859 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.02054 254.11274 -660.13328 307.76257 DYNA PROP> 21.50506 -405.02939 261.27583 0.99115 549.33464 DYNA INTERN> 88.98289 97.54664 0.00000 37.86333 31.43236 DYNA EXTERN> -170.25200 -473.44629 0.00000 -272.26022 0.00000 DYNA PRESS> 0.00000 -366.22309 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 -406.37339 259.04827 -665.42166 313.74012 DYNA PROP> 20.96074 -403.73761 265.87175 2.63577 634.17236 DYNA INTERN> 77.88918 105.10909 0.00000 35.01775 32.07712 DYNA EXTERN> -162.01019 -484.58521 0.00000 -268.91939 0.00000 DYNA PRESS> 0.00000 -422.78157 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 -406.37156 253.64639 -660.01795 307.19776 DYNA PROP> 21.34409 -403.83499 260.59741 2.53657 813.39108 DYNA INTERN> 85.37075 102.88400 0.00000 38.32867 27.31932 DYNA EXTERN> -160.44468 -476.49803 0.00000 -276.97798 0.00000 DYNA PRESS> 0.00000 -542.26072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.37156 253.64639 -660.01795 307.19776 DYNA PROP> 21.34409 -402.72797 260.59741 3.64359 813.39108 DYNA INTERN> 85.37075 102.88400 0.00000 38.32867 27.31932 DYNA EXTERN> -160.44468 -476.49803 0.00000 -276.97798 0.00000 DYNA PRESS> 0.00000 -542.26072 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 -406.65336 259.64029 -666.29366 314.45713 DYNA PROP> 20.60715 -403.66874 266.02127 2.98462 174.00861 DYNA INTERN> 74.38895 113.74538 0.00000 38.29076 32.74591 DYNA EXTERN> -167.02514 -487.01966 0.00000 -271.41984 0.00000 DYNA PRESS> 0.00000 -116.00574 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 -406.17865 257.09872 -663.27737 311.37897 DYNA PROP> 21.19394 -403.75521 263.91646 2.42344 -112.21472 DYNA INTERN> 79.02148 96.21065 0.00000 33.70412 40.84466 DYNA EXTERN> -157.79901 -486.28212 0.00000 -268.97716 0.00000 DYNA PRESS> 0.00000 74.80981 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> 158400 316.80000 -406.17865 257.09872 -663.27737 311.37897 DYNA PROP> 21.19394 -403.56964 263.91646 2.60901 -112.21472 DYNA INTERN> 79.02148 96.21065 0.00000 33.70412 40.84466 DYNA EXTERN> -157.79901 -486.28212 0.00000 -268.97716 0.00000 DYNA PRESS> 0.00000 74.80981 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 -405.90447 251.17491 -657.07938 304.20449 DYNA PROP> 21.02819 -403.67688 258.03705 2.22758 -14.34287 DYNA INTERN> 73.97746 105.84189 0.00000 45.03633 34.00304 DYNA EXTERN> -156.22654 -492.83560 0.00000 -266.87596 0.00000 DYNA PRESS> 0.00000 9.56191 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 -406.06079 231.88298 -637.94377 280.83953 DYNA PROP> 21.45263 -403.94498 238.86784 2.11581 623.20845 DYNA INTERN> 92.48096 106.12093 0.00000 36.57998 35.02859 DYNA EXTERN> -138.98368 -496.54075 0.00000 -272.62981 0.00000 DYNA PRESS> 0.00000 -415.47230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.06079 231.88298 -637.94377 280.83953 DYNA PROP> 21.45263 -403.72038 238.86784 2.34041 623.20845 DYNA INTERN> 92.48096 106.12093 0.00000 36.57998 35.02859 DYNA EXTERN> -138.98368 -496.54075 0.00000 -272.62981 0.00000 DYNA PRESS> 0.00000 -415.47230 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 -406.28316 247.50238 -653.78553 299.75659 DYNA PROP> 20.61943 -403.74817 254.13374 2.53499 329.19095 DYNA INTERN> 83.68570 103.01656 0.00000 34.63820 36.38988 DYNA EXTERN> -142.08196 -496.90150 0.00000 -272.53243 0.00000 DYNA PRESS> 0.00000 -219.46063 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 -406.48338 247.72180 -654.20518 300.02234 DYNA PROP> 20.50680 -403.70647 253.90926 2.77692 539.75018 DYNA INTERN> 73.24834 106.02664 0.00000 42.81528 35.87491 DYNA EXTERN> -159.67298 -477.78130 0.00000 -274.71608 0.00000 DYNA PRESS> 0.00000 -359.83345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48338 247.72180 -654.20518 300.02234 DYNA PROP> 20.50680 -406.48918 253.90926 -0.00580 539.75018 DYNA INTERN> 73.24834 106.02664 0.00000 42.81528 35.87491 DYNA EXTERN> -159.67298 -477.78130 0.00000 -274.71608 0.00000 DYNA PRESS> 0.00000 -359.83345 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 -405.87165 229.69214 -635.56379 278.18615 DYNA PROP> 21.40748 -403.66357 236.48321 2.20807 -160.19870 DYNA INTERN> 85.68771 109.75909 0.00000 34.61798 36.44243 DYNA EXTERN> -151.06021 -481.69783 0.00000 -269.31297 0.00000 DYNA PRESS> 0.00000 106.79913 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 -406.34380 243.18530 -649.52910 294.52806 DYNA PROP> 21.19909 -403.97666 249.87902 2.36714 21.57002 DYNA INTERN> 80.91597 109.02761 0.00000 36.45305 32.23713 DYNA EXTERN> -162.38006 -471.68036 0.00000 -274.10244 0.00000 DYNA PRESS> 0.00000 -14.38001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.06227 245.64758 -651.70985 297.51019 AVER PROP> 21.01678 -403.76404 252.54183 2.29823 248.81184 AVER INTERN> 80.53466 110.85494 0.00000 37.54368 33.33808 AVER EXTERN> -158.28216 -483.73979 0.00000 -271.95927 0.00000 AVER PRESS> 0.00000 -165.87456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 318.00000 0.37402 8.83320 9.06397 10.69812 FLUC PROP> 0.63095 0.08259 8.63252 0.39931 298.24222 FLUC INTERN> 6.57381 7.01355 0.00000 3.30086 4.14088 FLUC EXTERN> 6.59169 7.80765 0.00000 2.53288 0.00000 FLUC PRESS> 0.00000 198.82815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.43204343E-06 -9.43204343E-06 E AT STEP 0 : -403.75932 -403.75932 CORR. COEFFICIENT : -3.29678197E-02 -3.29678197E-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 -406.34380 243.18530 -649.52910 294.52806 DYNA PROP> 21.19909 -405.85387 249.87902 0.48993 21.57002 DYNA INTERN> 80.91597 109.02761 0.00000 36.45305 32.23713 DYNA EXTERN> -162.38006 -471.68036 0.00000 -274.10244 0.00000 DYNA PRESS> 0.00000 -14.38001 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 -406.15401 242.84259 -648.99660 294.11299 DYNA PROP> 21.01122 -403.93700 249.62272 2.21701 568.73575 DYNA INTERN> 85.23802 112.96461 0.00000 33.94256 30.48172 DYNA EXTERN> -154.63453 -479.07246 0.00000 -277.91652 0.00000 DYNA PRESS> 0.00000 -379.15716 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 -406.06563 251.96374 -658.02937 305.15986 DYNA PROP> 20.33148 -403.74586 258.59120 2.31977 159.57663 DYNA INTERN> 66.14603 118.08214 0.00000 37.73418 33.94866 DYNA EXTERN> -157.98752 -481.85847 0.00000 -274.09439 0.00000 DYNA PRESS> 0.00000 -106.38442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.06563 251.96374 -658.02937 305.15986 DYNA PROP> 20.33148 -403.85778 258.59120 2.20785 159.57663 DYNA INTERN> 66.14603 118.08214 0.00000 37.73418 33.94866 DYNA EXTERN> -157.98752 -481.85847 0.00000 -274.09439 0.00000 DYNA PRESS> 0.00000 -106.38442 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 -406.19827 240.59197 -646.79023 291.38721 DYNA PROP> 20.29324 -403.82783 247.18870 2.37044 -195.10796 DYNA INTERN> 74.56440 109.86123 0.00000 35.71190 38.99741 DYNA EXTERN> -152.31461 -481.29498 0.00000 -272.31559 0.00000 DYNA PRESS> 0.00000 130.07197 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 -405.68582 231.21734 -636.90316 280.03336 DYNA PROP> 21.66229 -404.05796 238.42934 1.62785 666.51151 DYNA INTERN> 83.06801 107.33452 0.00000 43.92760 36.67144 DYNA EXTERN> -153.91118 -475.86528 0.00000 -278.12827 0.00000 DYNA PRESS> 0.00000 -444.34101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68582 231.21734 -636.90316 280.03336 DYNA PROP> 21.66229 -400.58774 238.42934 5.09808 666.51151 DYNA INTERN> 83.06801 107.33452 0.00000 43.92760 36.67144 DYNA EXTERN> -153.91118 -475.86528 0.00000 -278.12827 0.00000 DYNA PRESS> 0.00000 -444.34101 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 -406.56086 248.34429 -654.90516 300.77625 DYNA PROP> 20.18719 -403.87796 254.63831 2.68290 290.02480 DYNA INTERN> 75.48882 99.57167 0.00000 39.33587 33.84033 DYNA EXTERN> -145.49722 -484.32604 0.00000 -273.31858 0.00000 DYNA PRESS> 0.00000 -193.34987 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 -405.94501 246.60920 -652.55421 298.67483 DYNA PROP> 20.85741 -403.80387 253.41087 2.14114 141.79586 DYNA INTERN> 78.90767 105.48198 0.00000 33.08690 36.28056 DYNA EXTERN> -140.11823 -495.61402 0.00000 -270.57908 0.00000 DYNA PRESS> 0.00000 -94.53057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.94501 246.60920 -652.55421 298.67483 DYNA PROP> 20.85741 -401.98121 253.41087 3.96380 141.79586 DYNA INTERN> 78.90767 105.48198 0.00000 33.08690 36.28056 DYNA EXTERN> -140.11823 -495.61402 0.00000 -270.57908 0.00000 DYNA PRESS> 0.00000 -94.53057 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 -406.25947 243.82302 -650.08249 295.30042 DYNA PROP> 20.78679 -403.76307 250.38749 2.49640 403.06383 DYNA INTERN> 85.30544 115.30657 0.00000 35.35669 41.32632 DYNA EXTERN> -158.62548 -496.07703 0.00000 -272.67499 0.00000 DYNA PRESS> 0.00000 -268.70922 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 -406.26412 240.25465 -646.51877 290.97867 DYNA PROP> 20.65652 -403.84094 247.04675 2.42318 13.53231 DYNA INTERN> 73.79034 116.99541 0.00000 33.35886 34.95553 DYNA EXTERN> -145.76636 -487.62500 0.00000 -272.22755 0.00000 DYNA PRESS> 0.00000 -9.02154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.26412 240.25465 -646.51877 290.97867 DYNA PROP> 20.65652 -404.02817 247.04675 2.23595 13.53231 DYNA INTERN> 73.79034 116.99541 0.00000 33.35886 34.95553 DYNA EXTERN> -145.76636 -487.62500 0.00000 -272.22755 0.00000 DYNA PRESS> 0.00000 -9.02154 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 -405.80747 250.97913 -656.78660 303.96738 DYNA PROP> 21.66514 -403.98693 258.26445 1.82053 110.05877 DYNA INTERN> 75.50358 112.37436 0.00000 29.15320 36.84105 DYNA EXTERN> -149.51221 -488.47211 0.00000 -272.67447 0.00000 DYNA PRESS> 0.00000 -73.37252 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 -406.11454 238.17154 -644.28608 288.45577 DYNA PROP> 20.48864 -403.95646 245.02440 2.15808 -155.11437 DYNA INTERN> 67.76432 109.86538 0.00000 41.55449 43.37071 DYNA EXTERN> -149.08198 -484.30367 0.00000 -273.45535 0.00000 DYNA PRESS> 0.00000 103.40958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.11425 243.60182 -649.71607 295.03252 AVER PROP> 20.66922 -403.87085 250.33005 2.24340 244.34616 AVER INTERN> 78.36061 109.77584 0.00000 38.08523 35.83525 AVER EXTERN> -154.62756 -483.20189 0.00000 -273.94354 0.00000 AVER PRESS> 0.00000 -162.89744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 320.00000 0.33412 8.15382 8.35210 9.87530 FLUC PROP> 0.57103 0.09224 7.97328 0.34933 285.16749 FLUC INTERN> 6.53292 6.65102 0.00000 4.03947 4.38973 FLUC EXTERN> 7.12255 7.25075 0.00000 2.27772 0.00000 FLUC PRESS> 0.00000 190.11166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18601720E-05 -1.18601720E-05 E AT STEP 0 : -403.86491 -403.86491 CORR. COEFFICIENT : -3.71162549E-02 -3.71162549E-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> 160000 320.00000 -406.11454 238.17154 -644.28608 288.45577 DYNA PROP> 20.48864 -403.20632 245.02440 2.90822 -155.11437 DYNA INTERN> 67.76432 109.86538 0.00000 41.55449 43.37071 DYNA EXTERN> -149.08198 -484.30367 0.00000 -273.45535 0.00000 DYNA PRESS> 0.00000 103.40958 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 -405.70391 237.61572 -643.31963 287.78260 DYNA PROP> 21.25576 -403.77344 244.74447 1.93047 513.48320 DYNA INTERN> 77.41244 115.97879 0.00000 39.98472 32.82351 DYNA EXTERN> -164.93301 -467.88289 0.00000 -276.70318 0.00000 DYNA PRESS> 0.00000 -342.32213 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 -405.98689 242.72623 -648.71312 293.97207 DYNA PROP> 21.09808 -404.01260 249.69646 1.97430 441.20540 DYNA INTERN> 82.55813 104.14090 0.00000 38.22114 37.88719 DYNA EXTERN> -156.42280 -481.46183 0.00000 -273.63585 0.00000 DYNA PRESS> 0.00000 -294.13693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98689 242.72623 -648.71312 293.97207 DYNA PROP> 21.09808 -404.78503 249.69646 1.20186 441.20540 DYNA INTERN> 82.55813 104.14090 0.00000 38.22114 37.88719 DYNA EXTERN> -156.42280 -481.46183 0.00000 -273.63585 0.00000 DYNA PRESS> 0.00000 -294.13693 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 -405.80833 231.46261 -637.27094 280.33041 DYNA PROP> 21.47442 -403.98405 238.64712 1.82428 434.77775 DYNA INTERN> 92.01630 99.38794 0.00000 46.92249 34.33771 DYNA EXTERN> -149.97702 -482.53977 0.00000 -277.41860 0.00000 DYNA PRESS> 0.00000 -289.85183 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 -405.93724 247.29589 -653.23314 299.50651 DYNA PROP> 21.15465 -403.94950 254.46614 1.98775 279.93307 DYNA INTERN> 79.29795 115.73302 0.00000 30.52208 35.49285 DYNA EXTERN> -157.66663 -483.74301 0.00000 -272.86940 0.00000 DYNA PRESS> 0.00000 -186.62205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93724 247.29589 -653.23314 299.50651 DYNA PROP> 21.15465 -404.10659 254.46614 1.83065 279.93307 DYNA INTERN> 79.29795 115.73302 0.00000 30.52208 35.49285 DYNA EXTERN> -157.66663 -483.74301 0.00000 -272.86940 0.00000 DYNA PRESS> 0.00000 -186.62205 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 -405.67024 238.16658 -643.83682 288.44976 DYNA PROP> 22.35636 -403.83380 245.52371 1.83644 522.58968 DYNA INTERN> 86.89282 105.36037 0.00000 41.42523 34.63119 DYNA EXTERN> -155.59584 -483.51024 0.00000 -273.04036 0.00000 DYNA PRESS> 0.00000 -348.39312 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 -405.90664 243.35188 -649.25852 294.72981 DYNA PROP> 21.06525 -403.87089 250.43947 2.03575 768.27008 DYNA INTERN> 94.77933 95.71334 0.00000 29.16245 41.01338 DYNA EXTERN> -163.40789 -473.06262 0.00000 -273.45651 0.00000 DYNA PRESS> 0.00000 -512.18005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90664 243.35188 -649.25852 294.72981 DYNA PROP> 21.06525 -404.19342 250.43947 1.71322 768.27008 DYNA INTERN> 94.77933 95.71334 0.00000 29.16245 41.01338 DYNA EXTERN> -163.40789 -473.06262 0.00000 -273.45651 0.00000 DYNA PRESS> 0.00000 -512.18005 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 -406.64314 260.64939 -667.29253 315.67927 DYNA PROP> 20.11147 -403.76576 266.91664 2.87739 306.32733 DYNA INTERN> 72.38454 99.69832 0.00000 32.81309 40.34594 DYNA EXTERN> -156.99702 -485.08224 0.00000 -270.45515 0.00000 DYNA PRESS> 0.00000 -204.21822 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 -406.69590 259.27066 -665.96655 314.00946 DYNA PROP> 19.70336 -403.70568 265.47308 2.99022 553.99756 DYNA INTERN> 76.77830 99.55957 0.00000 40.40218 32.89246 DYNA EXTERN> -156.69432 -485.98835 0.00000 -272.91638 0.00000 DYNA PRESS> 0.00000 -369.33171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.69590 259.27066 -665.96655 314.00946 DYNA PROP> 19.70336 -403.19714 265.47308 3.49875 553.99756 DYNA INTERN> 76.77830 99.55957 0.00000 40.40218 32.89246 DYNA EXTERN> -156.69432 -485.98835 0.00000 -272.91638 0.00000 DYNA PRESS> 0.00000 -369.33171 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 -406.59965 260.78737 -667.38702 315.84639 DYNA PROP> 20.60626 -403.80134 267.22054 2.79831 -66.80380 DYNA INTERN> 75.15131 116.41543 0.00000 30.31115 33.20662 DYNA EXTERN> -169.08576 -479.24345 0.00000 -274.14233 0.00000 DYNA PRESS> 0.00000 44.53587 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 -406.20173 238.82937 -645.03111 289.25248 DYNA PROP> 21.09950 -403.73182 245.66173 2.46991 238.60834 DYNA INTERN> 86.59221 111.28745 0.00000 36.47315 37.63138 DYNA EXTERN> -158.39811 -482.78298 0.00000 -275.83420 0.00000 DYNA PRESS> 0.00000 -159.07222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.13019 246.69366 -652.82385 298.77712 AVER PROP> 20.94477 -403.85179 253.52896 2.27840 266.11134 AVER INTERN> 80.05367 107.02099 0.00000 36.06859 35.62989 AVER EXTERN> -156.08701 -481.31487 0.00000 -274.19510 0.00000 AVER PRESS> 0.00000 -177.40756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 322.00000 0.35337 8.57772 8.78997 10.38870 FLUC PROP> 0.58691 0.08302 8.37090 0.37641 254.97659 FLUC INTERN> 5.78032 6.76618 0.00000 4.57644 4.05766 FLUC EXTERN> 6.90154 7.86856 0.00000 2.29636 0.00000 FLUC PRESS> 0.00000 169.98439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58271587E-04 1.58271587E-04 E AT STEP 0 : -403.93100 -403.93100 CORR. COEFFICIENT : 0.55034020 0.55034020 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20173 238.82937 -645.03111 289.25248 DYNA PROP> 21.09950 -403.50048 245.66173 2.70125 238.60834 DYNA INTERN> 86.59221 111.28745 0.00000 36.47315 37.63138 DYNA EXTERN> -158.39811 -482.78298 0.00000 -275.83420 0.00000 DYNA PRESS> 0.00000 -159.07222 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 -406.43065 244.74890 -651.17954 296.42178 DYNA PROP> 20.67427 -403.75431 251.45604 2.67634 159.55611 DYNA INTERN> 76.46782 106.92722 0.00000 34.87125 39.73720 DYNA EXTERN> -141.37131 -494.61434 0.00000 -273.19739 0.00000 DYNA PRESS> 0.00000 -106.37074 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 -405.25355 239.72001 -644.97357 290.33116 DYNA PROP> 21.17523 -403.81928 247.17018 1.43427 -205.51436 DYNA INTERN> 78.66258 122.04208 0.00000 31.26976 34.06227 DYNA EXTERN> -147.45855 -490.42497 0.00000 -273.12675 0.00000 DYNA PRESS> 0.00000 137.00958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25355 239.72001 -644.97357 290.33116 DYNA PROP> 21.17523 -403.11752 247.17018 2.13604 -205.51436 DYNA INTERN> 78.66258 122.04208 0.00000 31.26976 34.06227 DYNA EXTERN> -147.45855 -490.42497 0.00000 -273.12675 0.00000 DYNA PRESS> 0.00000 137.00958 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 -406.09785 257.62908 -663.72693 312.02130 DYNA PROP> 20.10220 -403.68598 264.43024 2.41187 558.12420 DYNA INTERN> 80.88926 118.23870 0.00000 34.87001 29.82412 DYNA EXTERN> -172.55287 -480.29784 0.00000 -274.69832 0.00000 DYNA PRESS> 0.00000 -372.08280 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 -406.16993 237.48594 -643.65587 287.62542 DYNA PROP> 20.80744 -403.75068 244.31880 2.41925 246.30465 DYNA INTERN> 76.29284 119.20232 0.00000 35.01926 38.89030 DYNA EXTERN> -152.55544 -487.99497 0.00000 -272.51019 0.00000 DYNA PRESS> 0.00000 -164.20310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16993 237.48594 -643.65587 287.62542 DYNA PROP> 20.80744 -404.27480 244.31880 1.89513 246.30465 DYNA INTERN> 76.29284 119.20232 0.00000 35.01926 38.89030 DYNA EXTERN> -152.55544 -487.99497 0.00000 -272.51019 0.00000 DYNA PRESS> 0.00000 -164.20310 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 -406.09722 254.53286 -660.63007 308.27138 DYNA PROP> 20.77125 -403.84236 261.46303 2.25485 84.19682 DYNA INTERN> 71.33221 95.60497 0.00000 39.75732 41.08098 DYNA EXTERN> -149.27294 -482.72418 0.00000 -276.40843 0.00000 DYNA PRESS> 0.00000 -56.13122 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 -406.13875 233.43827 -639.57702 282.72318 DYNA PROP> 21.13051 -403.88102 240.23930 2.25772 -270.73203 DYNA INTERN> 78.83048 102.84273 0.00000 32.40454 44.54799 DYNA EXTERN> -144.48346 -476.22992 0.00000 -277.48938 0.00000 DYNA PRESS> 0.00000 180.48802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.13875 233.43827 -639.57702 282.72318 DYNA PROP> 21.13051 -402.02112 240.23930 4.11763 -270.73203 DYNA INTERN> 78.83048 102.84273 0.00000 32.40454 44.54799 DYNA EXTERN> -144.48346 -476.22992 0.00000 -277.48938 0.00000 DYNA PRESS> 0.00000 180.48802 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 -406.20714 251.07624 -657.28338 304.08498 DYNA PROP> 20.46830 -403.77426 257.70122 2.43289 245.32567 DYNA INTERN> 71.46548 102.56103 0.00000 39.56507 41.11523 DYNA EXTERN> -157.49229 -477.50158 0.00000 -276.99631 0.00000 DYNA PRESS> 0.00000 -163.55045 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 -406.49152 257.63984 -664.13136 312.03433 DYNA PROP> 19.48946 -403.64896 263.83816 2.84255 140.86023 DYNA INTERN> 72.26872 106.49830 0.00000 34.06676 34.63425 DYNA EXTERN> -157.72758 -481.67067 0.00000 -272.20114 0.00000 DYNA PRESS> 0.00000 -93.90682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.49152 257.63984 -664.13136 312.03433 DYNA PROP> 19.48946 -405.87630 263.83816 0.61521 140.86023 DYNA INTERN> 72.26872 106.49830 0.00000 34.06676 34.63425 DYNA EXTERN> -157.72758 -481.67067 0.00000 -272.20114 0.00000 DYNA PRESS> 0.00000 -93.90682 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 -405.48194 233.21966 -638.70160 282.45841 DYNA PROP> 21.66255 -403.73559 240.41492 1.74635 793.49822 DYNA INTERN> 94.69273 114.47734 0.00000 24.56019 33.39565 DYNA EXTERN> -157.32905 -475.87355 0.00000 -272.62490 0.00000 DYNA PRESS> 0.00000 -528.99881 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 -405.76533 236.18061 -641.94594 286.04450 DYNA PROP> 20.78131 -403.71349 243.11472 2.05184 313.81843 DYNA INTERN> 87.78246 110.41005 0.00000 32.03054 32.16279 DYNA EXTERN> -158.14229 -475.57469 0.00000 -270.61480 0.00000 DYNA PRESS> 0.00000 -209.21229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.03517 243.59806 -649.63323 295.02797 AVER PROP> 20.85320 -403.75326 250.44705 2.28191 250.15015 AVER INTERN> 79.92226 110.48412 0.00000 33.56400 36.74343 AVER EXTERN> -154.41464 -480.99012 0.00000 -274.94227 0.00000 AVER PRESS> 0.00000 -166.76677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 324.00000 0.38859 8.66097 8.90089 10.48953 FLUC PROP> 0.61425 0.10158 8.44237 0.41101 278.16028 FLUC INTERN> 6.20204 6.90567 0.00000 4.14978 4.20958 FLUC EXTERN> 6.52619 8.85886 0.00000 2.79974 0.00000 FLUC PRESS> 0.00000 185.44018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.23976170E-05 9.23976170E-05 E AT STEP 0 : -403.79951 -403.79951 CORR. COEFFICIENT : 0.26258439 0.26258439 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76533 236.18061 -641.94594 286.04450 DYNA PROP> 20.78131 -405.75157 243.11472 0.01376 313.81843 DYNA INTERN> 87.78246 110.41005 0.00000 32.03054 32.16279 DYNA EXTERN> -158.14229 -475.57469 0.00000 -270.61480 0.00000 DYNA PRESS> 0.00000 -209.21229 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 -405.60425 245.96626 -651.57051 297.89615 DYNA PROP> 21.19376 -403.75672 253.25386 1.84754 61.29624 DYNA INTERN> 81.17681 114.49100 0.00000 31.50071 33.62715 DYNA EXTERN> -155.95668 -484.49013 0.00000 -271.91937 0.00000 DYNA PRESS> 0.00000 -40.86416 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 -406.30024 249.35327 -655.65350 301.99825 DYNA PROP> 20.71067 -403.69718 256.12704 2.60306 624.27383 DYNA INTERN> 85.82720 99.15916 0.00000 37.98037 35.32041 DYNA EXTERN> -164.55817 -476.07025 0.00000 -273.31223 0.00000 DYNA PRESS> 0.00000 -416.18255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30024 249.35327 -655.65350 301.99825 DYNA PROP> 20.71067 -401.17611 256.12704 5.12413 624.27383 DYNA INTERN> 85.82720 99.15916 0.00000 37.98037 35.32041 DYNA EXTERN> -164.55817 -476.07025 0.00000 -273.31223 0.00000 DYNA PRESS> 0.00000 -416.18255 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 -405.98830 235.67242 -641.66072 285.42902 DYNA PROP> 21.58181 -403.80624 242.78208 2.18206 408.93394 DYNA INTERN> 90.39928 109.47481 0.00000 36.12586 31.92044 DYNA EXTERN> -149.10893 -491.97666 0.00000 -268.49552 0.00000 DYNA PRESS> 0.00000 -272.62263 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 -405.97382 246.29906 -652.27287 298.29921 DYNA PROP> 21.41671 -403.63632 253.45591 2.33750 300.51732 DYNA INTERN> 81.38114 117.20846 0.00000 35.96732 23.86830 DYNA EXTERN> -148.46897 -493.70099 0.00000 -268.52813 0.00000 DYNA PRESS> 0.00000 -200.34488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97382 246.29906 -652.27287 298.29921 DYNA PROP> 21.41671 -402.72057 253.45591 3.25325 300.51732 DYNA INTERN> 81.38114 117.20846 0.00000 35.96732 23.86830 DYNA EXTERN> -148.46897 -493.70099 0.00000 -268.52813 0.00000 DYNA PRESS> 0.00000 -200.34488 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 -406.33794 253.65939 -659.99733 307.21350 DYNA PROP> 19.95081 -403.54020 260.32598 2.79774 434.68458 DYNA INTERN> 79.15746 111.02330 0.00000 37.17788 32.93691 DYNA EXTERN> -165.36521 -483.67944 0.00000 -271.24823 0.00000 DYNA PRESS> 0.00000 -289.78972 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 -406.28345 260.47721 -666.76066 315.47074 DYNA PROP> 20.17491 -403.59550 267.20144 2.68795 -17.28049 DYNA INTERN> 72.39630 105.23320 0.00000 33.90802 33.46676 DYNA EXTERN> -155.35461 -485.85305 0.00000 -270.55727 0.00000 DYNA PRESS> 0.00000 11.52032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.28345 260.47721 -666.76066 315.47074 DYNA PROP> 20.17491 -403.05129 267.20144 3.23216 -17.28049 DYNA INTERN> 72.39630 105.23320 0.00000 33.90802 33.46676 DYNA EXTERN> -155.35461 -485.85305 0.00000 -270.55727 0.00000 DYNA PRESS> 0.00000 11.52032 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 -405.88608 248.55994 -654.44602 301.03743 DYNA PROP> 20.68542 -403.47375 255.60578 2.41233 634.69241 DYNA INTERN> 81.99802 107.82091 0.00000 32.07854 38.15026 DYNA EXTERN> -173.53941 -470.23436 0.00000 -270.71998 0.00000 DYNA PRESS> 0.00000 -423.12828 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 -405.68955 255.08355 -660.77310 308.93835 DYNA PROP> 20.72454 -403.13380 261.81489 2.55574 296.83211 DYNA INTERN> 78.28899 108.96660 0.00000 32.71167 35.46517 DYNA EXTERN> -158.41224 -495.38369 0.00000 -262.40961 0.00000 DYNA PRESS> 0.00000 -197.88807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68955 255.08355 -660.77310 308.93835 DYNA PROP> 20.72454 -403.11273 261.81489 2.57682 296.83211 DYNA INTERN> 78.28899 108.96660 0.00000 32.71167 35.46517 DYNA EXTERN> -158.41224 -495.38369 0.00000 -262.40961 0.00000 DYNA PRESS> 0.00000 -197.88807 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 -405.86605 253.89177 -659.75782 307.49495 DYNA PROP> 21.00686 -403.35790 260.70614 2.50815 328.13256 DYNA INTERN> 77.27911 115.10868 0.00000 30.19968 32.61512 DYNA EXTERN> -158.68153 -490.88752 0.00000 -265.39135 0.00000 DYNA PRESS> 0.00000 -218.75504 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 -405.72478 262.14637 -667.87115 317.49231 DYNA PROP> 21.22971 -403.44043 269.14721 2.28435 227.24950 DYNA INTERN> 82.31305 102.29977 0.00000 27.87297 30.07218 DYNA EXTERN> -161.14587 -482.24771 0.00000 -267.03554 0.00000 DYNA PRESS> 0.00000 -151.49967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.91695 247.16324 -653.08019 299.34585 AVER PROP> 20.99396 -403.58460 254.15624 2.33236 259.89016 AVER INTERN> 81.16958 111.23408 0.00000 34.76400 34.79008 AVER EXTERN> -160.25363 -485.72413 0.00000 -269.06018 0.00000 AVER PRESS> 0.00000 -173.26011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 326.00000 0.37277 8.33583 8.54100 10.09574 FLUC PROP> 0.54962 0.15896 8.13733 0.36859 246.94646 FLUC INTERN> 5.82044 6.33427 0.00000 4.39091 4.48929 FLUC EXTERN> 6.28451 6.62774 0.00000 2.61574 0.00000 FLUC PRESS> 0.00000 164.63097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.44606627E-04 4.44606627E-04 E AT STEP 0 : -403.80712 -403.80712 CORR. COEFFICIENT : 0.80739233 0.80739233 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.72478 262.14637 -667.87115 317.49231 DYNA PROP> 21.22971 -401.51704 269.14721 4.20774 227.24950 DYNA INTERN> 82.31305 102.29977 0.00000 27.87297 30.07218 DYNA EXTERN> -161.14587 -482.24771 0.00000 -267.03554 0.00000 DYNA PRESS> 0.00000 -151.49967 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 -405.81506 255.13723 -660.95229 309.00336 DYNA PROP> 21.03663 -403.36159 261.92123 2.45347 159.91295 DYNA INTERN> 79.94324 110.12832 0.00000 35.01602 33.07611 DYNA EXTERN> -167.73627 -483.80820 0.00000 -267.57152 0.00000 DYNA PRESS> 0.00000 -106.60864 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 -406.05434 258.17611 -664.23045 312.68382 DYNA PROP> 20.60533 -403.44667 264.83327 2.60767 -25.96842 DYNA INTERN> 76.13030 101.57213 0.00000 38.39704 32.39363 DYNA EXTERN> -165.69090 -479.71672 0.00000 -267.31592 0.00000 DYNA PRESS> 0.00000 17.31228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.05434 258.17611 -664.23045 312.68382 DYNA PROP> 20.60533 -403.71231 264.83327 2.34203 -25.96842 DYNA INTERN> 76.13030 101.57213 0.00000 38.39704 32.39363 DYNA EXTERN> -165.69090 -479.71672 0.00000 -267.31592 0.00000 DYNA PRESS> 0.00000 17.31228 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 -405.82113 253.38985 -659.21098 306.88706 DYNA PROP> 21.35623 -403.52537 260.54763 2.29576 403.38728 DYNA INTERN> 78.21391 110.95005 0.00000 32.06282 40.61576 DYNA EXTERN> -160.05199 -492.41839 0.00000 -268.58314 0.00000 DYNA PRESS> 0.00000 -268.92485 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 -406.30604 253.22361 -659.52966 306.68573 DYNA PROP> 20.31888 -403.62673 259.94712 2.67932 -103.35461 DYNA INTERN> 69.69993 119.30745 0.00000 35.67172 29.58836 DYNA EXTERN> -156.76748 -489.55960 0.00000 -267.47003 0.00000 DYNA PRESS> 0.00000 68.90308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98820 OLD TEMPERATURE - 306.6857 NEW TEMPERATURE - 299.4878 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9963239 VELOCITY : 4.88209991E-14 9.88648591E-15 1.35826699E-02 ANGULAR MOMENTUM : -265.52211 -183.87394 -3.61925861E-10 KINETIC ENERGY : 0.32443903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.66392 246.86573 -659.52966 298.98553 DYNA PROP> 20.31888 -410.42612 253.58758 2.23781 -104.07705 DYNA INTERN> 69.69993 119.30745 0.00000 35.67172 29.58836 DYNA EXTERN> -156.76748 -489.55960 0.00000 -267.47003 0.00000 DYNA PRESS> 0.00000 69.38470 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 -412.25361 242.10961 -654.36322 293.22526 DYNA PROP> 21.19005 -409.99176 249.30329 2.26185 -41.80373 DYNA INTERN> 76.44298 115.35396 0.00000 39.35408 38.96849 DYNA EXTERN> -159.50124 -498.16575 0.00000 -266.81572 0.00000 DYNA PRESS> 0.00000 27.86915 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 -411.79640 238.57411 -650.37051 288.94332 DYNA PROP> 21.89920 -410.04375 246.12470 1.75265 -115.74313 DYNA INTERN> 86.37765 108.57414 0.00000 38.42024 32.87629 DYNA EXTERN> -161.31314 -485.23176 0.00000 -270.07392 0.00000 DYNA PRESS> 0.00000 77.16209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.79640 238.57411 -650.37051 288.94332 DYNA PROP> 21.89920 -409.42431 246.12470 2.37209 -115.74313 DYNA INTERN> 86.37765 108.57414 0.00000 38.42024 32.87629 DYNA EXTERN> -161.31314 -485.23176 0.00000 -270.07392 0.00000 DYNA PRESS> 0.00000 77.16209 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 -412.87163 242.44965 -655.32128 293.63710 DYNA PROP> 20.68841 -409.91225 249.00853 2.95938 296.93823 DYNA INTERN> 77.50782 113.31685 0.00000 33.45095 36.04049 DYNA EXTERN> -165.13964 -482.81635 0.00000 -267.68141 0.00000 DYNA PRESS> 0.00000 -197.95882 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 -412.13987 245.05542 -657.19529 296.79301 DYNA PROP> 22.10027 -409.98905 252.58106 2.15082 508.30524 DYNA INTERN> 92.03617 111.94132 0.00000 30.01394 30.53194 DYNA EXTERN> -160.34472 -496.18703 0.00000 -265.18692 0.00000 DYNA PRESS> 0.00000 -338.87016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.13987 245.05542 -657.19529 296.79301 DYNA PROP> 22.10027 -410.15455 252.58106 1.98532 508.30524 DYNA INTERN> 92.03617 111.94132 0.00000 30.01394 30.53194 DYNA EXTERN> -160.34472 -496.18703 0.00000 -265.18692 0.00000 DYNA PRESS> 0.00000 -338.87016 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 -412.92577 247.45322 -660.37899 299.69706 DYNA PROP> 20.73917 -409.87733 254.07804 3.04844 156.59345 DYNA INTERN> 76.33982 117.93613 0.00000 35.67336 30.01370 DYNA EXTERN> -152.25018 -502.51911 0.00000 -265.57271 0.00000 DYNA PRESS> 0.00000 -104.39564 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 -412.36455 247.62114 -659.98570 299.90043 DYNA PROP> 21.29214 -409.95096 254.62285 2.41359 216.62176 DYNA INTERN> 86.09274 101.80618 0.00000 35.27429 34.23762 DYNA EXTERN> -156.37272 -490.24245 0.00000 -270.78136 0.00000 DYNA PRESS> 0.00000 -144.41450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.72634 246.86345 -656.58979 298.98277 AVER PROP> 21.13111 -407.37259 253.92647 2.35375 246.42299 AVER INTERN> 81.49565 111.04364 0.00000 33.42330 35.39340 AVER EXTERN> -160.08146 -490.06300 0.00000 -267.80133 0.00000 AVER PRESS> 0.00000 -164.28200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 328.00000 3.22521 7.94245 8.34129 9.61931 FLUC PROP> 0.62632 3.17923 7.70855 0.39455 264.21151 FLUC INTERN> 5.89750 7.01337 0.00000 3.89265 3.98991 FLUC EXTERN> 6.64219 6.53188 0.00000 1.62331 0.00000 FLUC PRESS> 0.00000 176.14101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.33704687E-03 -9.33704687E-03 E AT STEP 0 : -402.69939 -402.69939 CORR. COEFFICIENT : -0.84780778 -0.84780778 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.36455 247.62114 -659.98570 299.90043 DYNA PROP> 21.29214 -410.18374 254.62285 2.18081 216.62176 DYNA INTERN> 86.09274 101.80618 0.00000 35.27429 34.23762 DYNA EXTERN> -156.37272 -490.24245 0.00000 -270.78136 0.00000 DYNA PRESS> 0.00000 -144.41450 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 -412.94343 257.38617 -670.32961 311.72711 DYNA PROP> 19.50622 -409.91212 263.55649 3.03132 277.89031 DYNA INTERN> 74.71645 95.90378 0.00000 30.63428 38.53503 DYNA EXTERN> -157.03689 -484.71206 0.00000 -268.37018 0.00000 DYNA PRESS> 0.00000 -185.26021 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 -412.09804 251.60855 -663.70659 304.72968 DYNA PROP> 21.40305 -409.86164 258.63168 2.23640 138.98851 DYNA INTERN> 82.77498 96.20615 0.00000 34.58651 35.09143 DYNA EXTERN> -162.43200 -483.50576 0.00000 -266.42790 0.00000 DYNA PRESS> 0.00000 -92.65901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.09804 251.60855 -663.70659 304.72968 DYNA PROP> 21.40305 -408.18201 258.63168 3.91603 138.98851 DYNA INTERN> 82.77498 96.20615 0.00000 34.58651 35.09143 DYNA EXTERN> -162.43200 -483.50576 0.00000 -266.42790 0.00000 DYNA PRESS> 0.00000 -92.65901 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 -412.58110 249.54646 -662.12756 302.23223 DYNA PROP> 20.57554 -409.74169 256.00558 2.83941 330.21837 DYNA INTERN> 81.41055 108.77484 0.00000 32.70502 35.24354 DYNA EXTERN> -167.59558 -485.36677 0.00000 -267.29915 0.00000 DYNA PRESS> 0.00000 -220.14558 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 -412.20759 232.23254 -644.44012 281.26289 DYNA PROP> 21.43908 -409.82417 239.25162 2.38342 398.78280 DYNA INTERN> 87.60655 103.75533 0.00000 31.30781 40.88005 DYNA EXTERN> -147.39834 -494.37507 0.00000 -266.21646 0.00000 DYNA PRESS> 0.00000 -265.85520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.20759 232.23254 -644.44012 281.26289 DYNA PROP> 21.43908 -409.82985 239.25162 2.37773 398.78280 DYNA INTERN> 87.60655 103.75533 0.00000 31.30781 40.88005 DYNA EXTERN> -147.39834 -494.37507 0.00000 -266.21646 0.00000 DYNA PRESS> 0.00000 -265.85520 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 -411.56645 248.50387 -660.07032 300.96952 DYNA PROP> 22.04730 -409.75955 255.84026 1.80690 12.68481 DYNA INTERN> 87.63606 101.30133 0.00000 37.99018 34.28177 DYNA EXTERN> -160.63203 -493.14951 0.00000 -267.49811 0.00000 DYNA PRESS> 0.00000 -8.45654 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 -412.51953 249.38099 -661.90053 302.03182 DYNA PROP> 21.40896 -409.76918 256.14690 2.75036 285.13892 DYNA INTERN> 85.73078 106.00339 0.00000 37.98159 35.64462 DYNA EXTERN> -172.17651 -486.56885 0.00000 -268.51555 0.00000 DYNA PRESS> 0.00000 -190.09261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.51953 249.38099 -661.90053 302.03182 DYNA PROP> 21.40896 -411.55850 256.14690 0.96103 285.13892 DYNA INTERN> 85.73078 106.00339 0.00000 37.98159 35.64462 DYNA EXTERN> -172.17651 -486.56885 0.00000 -268.51555 0.00000 DYNA PRESS> 0.00000 -190.09261 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 -411.18771 239.01960 -650.20730 289.48287 DYNA PROP> 22.70357 -409.90563 246.94388 1.28208 499.26632 DYNA INTERN> 91.93482 110.44897 0.00000 34.76895 36.57726 DYNA EXTERN> -164.84470 -495.31151 0.00000 -263.78110 0.00000 DYNA PRESS> 0.00000 -332.84421 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 -412.16315 248.50513 -660.66828 300.97105 DYNA PROP> 20.79499 -409.87245 255.34555 2.29070 -49.40963 DYNA INTERN> 77.81498 98.77280 0.00000 36.07575 34.62255 DYNA EXTERN> -158.54311 -482.22098 0.00000 -267.19027 0.00000 DYNA PRESS> 0.00000 32.93975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16315 248.50513 -660.66828 300.97105 DYNA PROP> 20.79499 -411.52874 255.34555 0.63440 -49.40963 DYNA INTERN> 77.81498 98.77280 0.00000 36.07575 34.62255 DYNA EXTERN> -158.54311 -482.22098 0.00000 -267.19027 0.00000 DYNA PRESS> 0.00000 32.93975 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 -411.66016 238.13657 -649.79673 288.41342 DYNA PROP> 21.88510 -409.79222 245.36072 1.86793 25.60869 DYNA INTERN> 75.28468 115.77668 0.00000 36.74231 39.60201 DYNA EXTERN> -171.26339 -479.43894 0.00000 -266.50008 0.00000 DYNA PRESS> 0.00000 -17.07246 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 -412.04211 235.34085 -647.38297 285.02745 DYNA PROP> 21.06493 -409.87715 242.16888 2.16497 290.40126 DYNA INTERN> 79.90854 111.75507 0.00000 34.30171 35.54192 DYNA EXTERN> -151.43015 -486.83284 0.00000 -270.62722 0.00000 DYNA PRESS> 0.00000 -193.60084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.13929 243.40945 -655.54874 294.79953 AVER PROP> 21.15409 -409.82416 250.35457 2.31512 248.85865 AVER INTERN> 81.52703 106.86848 0.00000 35.45683 36.01353 AVER EXTERN> -161.62228 -486.42140 0.00000 -267.37093 0.00000 AVER PRESS> 0.00000 -165.90577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 330.00000 0.41829 8.30503 8.56194 10.05844 FLUC PROP> 0.71267 0.09613 8.05994 0.44901 259.77952 FLUC INTERN> 6.28502 6.77433 0.00000 4.37439 4.50080 FLUC EXTERN> 6.31939 6.46247 0.00000 2.18508 0.00000 FLUC PRESS> 0.00000 173.18635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09571315E-04 1.09571315E-04 E AT STEP 0 : -409.87901 -409.87901 CORR. COEFFICIENT : 0.32902354 0.32902354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.04211 235.34085 -647.38297 285.02745 DYNA PROP> 21.06493 -409.52759 242.16888 2.51453 290.40126 DYNA INTERN> 79.90854 111.75507 0.00000 34.30171 35.54192 DYNA EXTERN> -151.43015 -486.83284 0.00000 -270.62722 0.00000 DYNA PRESS> 0.00000 -193.60084 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 -411.83483 240.63780 -652.47263 291.44272 DYNA PROP> 21.85166 -410.06193 247.83496 1.77290 -413.28389 DYNA INTERN> 73.53370 101.97867 0.00000 37.69179 37.87217 DYNA EXTERN> -151.63940 -483.18097 0.00000 -268.72859 0.00000 DYNA PRESS> 0.00000 275.52259 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 -412.57514 238.64618 -651.22132 289.03061 DYNA PROP> 20.41136 -409.98679 245.12281 2.58836 133.94030 DYNA INTERN> 78.82974 110.15283 0.00000 35.63238 42.52677 DYNA EXTERN> -162.41834 -482.29599 0.00000 -273.64871 0.00000 DYNA PRESS> 0.00000 -89.29353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.57514 238.64618 -651.22132 289.03061 DYNA PROP> 20.41136 -412.22684 245.12281 0.34830 133.94030 DYNA INTERN> 78.82974 110.15283 0.00000 35.63238 42.52677 DYNA EXTERN> -162.41834 -482.29599 0.00000 -273.64871 0.00000 DYNA PRESS> 0.00000 -89.29353 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 -412.09725 239.36194 -651.45918 289.89749 DYNA PROP> 20.50296 -410.04816 246.32168 2.04908 198.33289 DYNA INTERN> 69.91699 119.19529 0.00000 31.89674 32.36261 DYNA EXTERN> -158.55489 -472.65176 0.00000 -273.62416 0.00000 DYNA PRESS> 0.00000 -132.22193 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 -412.54412 237.84501 -650.38913 288.06030 DYNA PROP> 20.27798 -409.95964 244.28253 2.58448 377.24226 DYNA INTERN> 79.11817 104.50165 0.00000 30.39579 35.00973 DYNA EXTERN> -159.06556 -467.64873 0.00000 -272.70018 0.00000 DYNA PRESS> 0.00000 -251.49484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.54412 237.84501 -650.38913 288.06030 DYNA PROP> 20.27798 -411.40407 244.28253 1.14005 377.24226 DYNA INTERN> 79.11817 104.50165 0.00000 30.39579 35.00973 DYNA EXTERN> -159.06556 -467.64873 0.00000 -272.70018 0.00000 DYNA PRESS> 0.00000 -251.49484 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 -412.42658 240.88758 -653.31416 291.74523 DYNA PROP> 21.00321 -410.02072 247.50399 2.40587 252.52288 DYNA INTERN> 85.75976 102.04481 0.00000 36.46274 33.88373 DYNA EXTERN> -157.57642 -481.60499 0.00000 -272.28379 0.00000 DYNA PRESS> 0.00000 -168.34858 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 -412.36471 252.23399 -664.59870 305.48717 DYNA PROP> 20.52487 -409.99869 258.75474 2.36601 -11.58261 DYNA INTERN> 70.05810 110.98163 0.00000 32.25679 36.30845 DYNA EXTERN> -161.36515 -480.40436 0.00000 -272.43415 0.00000 DYNA PRESS> 0.00000 7.72174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.36471 252.23399 -664.59870 305.48717 DYNA PROP> 20.52487 -411.08296 258.75474 1.28175 -11.58261 DYNA INTERN> 70.05810 110.98163 0.00000 32.25679 36.30845 DYNA EXTERN> -161.36515 -480.40436 0.00000 -272.43415 0.00000 DYNA PRESS> 0.00000 7.72174 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 -412.37645 234.46955 -646.84600 283.97219 DYNA PROP> 20.15048 -409.98604 240.87965 2.39041 119.80097 DYNA INTERN> 72.89401 118.51127 0.00000 27.91289 43.42323 DYNA EXTERN> -148.58448 -489.19833 0.00000 -271.80460 0.00000 DYNA PRESS> 0.00000 -79.86731 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 -411.91945 234.18634 -646.10579 283.62919 DYNA PROP> 20.88783 -409.97866 241.10847 1.94079 467.00703 DYNA INTERN> 81.65374 113.13838 0.00000 32.79152 38.73111 DYNA EXTERN> -156.64199 -485.42954 0.00000 -270.34901 0.00000 DYNA PRESS> 0.00000 -311.33802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.91945 234.18634 -646.10579 283.62919 DYNA PROP> 20.88783 -411.31829 241.10847 0.60116 467.00703 DYNA INTERN> 81.65374 113.13838 0.00000 32.79152 38.73111 DYNA EXTERN> -156.64199 -485.42954 0.00000 -270.34901 0.00000 DYNA PRESS> 0.00000 -311.33802 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 -411.64951 242.34453 -653.99404 293.50979 DYNA PROP> 21.81123 -410.05691 249.56044 1.59260 122.62360 DYNA INTERN> 83.79265 106.35512 0.00000 32.09243 33.87470 DYNA EXTERN> -153.52998 -489.17530 0.00000 -267.40367 0.00000 DYNA PRESS> 0.00000 -81.74906 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 -412.61486 245.87575 -658.49061 297.78654 DYNA PROP> 20.08260 -410.07155 252.11247 2.54331 -338.30756 DYNA INTERN> 68.93589 112.05389 0.00000 34.19163 33.57856 DYNA EXTERN> -144.63262 -489.61677 0.00000 -273.00120 0.00000 DYNA PRESS> 0.00000 225.53838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.23093 242.44904 -654.67997 293.63636 AVER PROP> 20.80966 -409.98241 249.19306 2.24852 249.76710 AVER INTERN> 79.77080 109.33226 0.00000 33.48016 35.02090 AVER EXTERN> -157.26276 -482.75561 0.00000 -272.26573 0.00000 AVER PRESS> 0.00000 -166.51140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 332.00000 0.35191 8.11177 8.32238 9.82438 FLUC PROP> 0.60878 0.06798 7.90821 0.37679 252.70524 FLUC INTERN> 6.15447 6.65789 0.00000 3.25241 3.82650 FLUC EXTERN> 6.34812 7.10388 0.00000 2.08636 0.00000 FLUC PRESS> 0.00000 168.47016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.91449807E-05 2.91449807E-05 E AT STEP 0 : -409.99700 -409.99700 CORR. COEFFICIENT : 0.12376824 0.12376824 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.61486 245.87575 -658.49061 297.78654 DYNA PROP> 20.08260 -409.92988 252.11247 2.68498 -338.30756 DYNA INTERN> 68.93589 112.05389 0.00000 34.19163 33.57856 DYNA EXTERN> -144.63262 -489.61677 0.00000 -273.00120 0.00000 DYNA PRESS> 0.00000 225.53838 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 -411.85617 237.34006 -649.19622 287.44874 DYNA PROP> 21.18908 -410.22430 244.53867 1.63187 356.42248 DYNA INTERN> 77.42952 119.08491 0.00000 30.67392 36.88378 DYNA EXTERN> -150.51103 -491.35915 0.00000 -271.39816 0.00000 DYNA PRESS> 0.00000 -237.61498 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 -412.49641 244.81275 -657.30916 296.49911 DYNA PROP> 20.22116 -410.00249 251.20915 2.49392 575.06408 DYNA INTERN> 82.74394 118.06164 0.00000 33.07061 32.58701 DYNA EXTERN> -150.49212 -501.20374 0.00000 -272.07650 0.00000 DYNA PRESS> 0.00000 -383.37605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.49641 244.81275 -657.30916 296.49911 DYNA PROP> 20.22116 -409.54730 251.20915 2.94910 575.06408 DYNA INTERN> 82.74394 118.06164 0.00000 33.07061 32.58701 DYNA EXTERN> -150.49212 -501.20374 0.00000 -272.07650 0.00000 DYNA PRESS> 0.00000 -383.37605 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 -412.27337 249.07617 -661.34954 301.66265 DYNA PROP> 19.60525 -409.97649 255.40075 2.29687 -155.70824 DYNA INTERN> 71.93959 102.72049 0.00000 26.01807 41.22259 DYNA EXTERN> -143.59759 -488.86966 0.00000 -270.78302 0.00000 DYNA PRESS> 0.00000 103.80549 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 -412.82035 255.60962 -668.42997 309.57548 DYNA PROP> 19.49779 -410.05280 261.45583 2.76754 126.60823 DYNA INTERN> 68.07427 115.08832 0.00000 30.33013 32.90894 DYNA EXTERN> -160.29304 -477.46070 0.00000 -277.07788 0.00000 DYNA PRESS> 0.00000 -84.40548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.82035 255.60962 -668.42997 309.57548 DYNA PROP> 19.49779 -410.04005 261.45583 2.78030 126.60823 DYNA INTERN> 68.07427 115.08832 0.00000 30.33013 32.90894 DYNA EXTERN> -160.29304 -477.46070 0.00000 -277.07788 0.00000 DYNA PRESS> 0.00000 -84.40548 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 -412.42946 239.93215 -652.36162 290.58809 DYNA PROP> 20.33865 -410.08946 246.24243 2.34001 -14.91317 DYNA INTERN> 81.93731 100.77868 0.00000 34.10610 37.51054 DYNA EXTERN> -152.67392 -479.03407 0.00000 -274.98626 0.00000 DYNA PRESS> 0.00000 9.94211 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 -412.62826 255.11460 -667.74286 308.97595 DYNA PROP> 20.12395 -409.97519 261.18321 2.65307 104.69339 DYNA INTERN> 70.46176 104.82206 0.00000 25.58104 37.55297 DYNA EXTERN> -156.07274 -473.05325 0.00000 -277.03469 0.00000 DYNA PRESS> 0.00000 -69.79559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03855 OLD TEMPERATURE - 308.9760 NEW TEMPERATURE - 333.2568 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7749634 VELOCITY : 2.34514128E-14 1.87972084E-14 -1.06120186E-03 ANGULAR MOMENTUM : -119.15489 172.04692 2.07633816E-10 KINETIC ENERGY : 1.98042689E-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> 166600 333.20000 -392.61579 275.12707 -667.74286 333.21358 DYNA PROP> 20.12395 -390.59269 281.19931 2.02310 106.90128 DYNA INTERN> 70.46176 104.82206 0.00000 25.58104 37.55297 DYNA EXTERN> -156.07274 -473.05325 0.00000 -277.03469 0.00000 DYNA PRESS> 0.00000 -71.26752 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 -391.04841 242.80776 -633.85617 294.07082 DYNA PROP> 22.24484 -389.73491 250.27885 1.31349 532.47306 DYNA INTERN> 92.67658 116.20290 0.00000 28.79439 38.33879 DYNA EXTERN> -152.97366 -482.18164 0.00000 -274.71353 0.00000 DYNA PRESS> 0.00000 -354.98204 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 -391.89587 252.13317 -644.02904 305.36506 DYNA PROP> 21.44494 -389.56200 259.04635 2.33388 861.87180 DYNA INTERN> 93.86794 94.42781 0.00000 29.35947 38.63998 DYNA EXTERN> -152.13867 -474.60836 0.00000 -273.57721 0.00000 DYNA PRESS> 0.00000 -574.58120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98280 OLD TEMPERATURE - 305.3651 NEW TEMPERATURE - 294.9518 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7772123 VELOCITY : -2.08233569E-15 -4.76581134E-16 -5.05847851E-04 ANGULAR MOMENTUM : 28.400319 3.6525434 2.65403125E-11 KINETIC ENERGY : 4.49989755E-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> 166800 333.60000 -400.49496 243.53409 -644.02904 294.95049 DYNA PROP> 21.44494 -398.19254 250.44492 2.30242 860.81920 DYNA INTERN> 93.86794 94.42781 0.00000 29.35947 38.63998 DYNA EXTERN> -152.13867 -474.60836 0.00000 -273.57721 0.00000 DYNA PRESS> 0.00000 -573.87946 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 -400.78123 252.63051 -653.41174 305.96740 DYNA PROP> 21.27271 -398.34489 259.29682 2.43633 483.13278 DYNA INTERN> 82.71189 102.06631 0.00000 40.11279 35.27389 DYNA EXTERN> -165.04770 -475.02892 0.00000 -273.50000 0.00000 DYNA PRESS> 0.00000 -322.08852 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 -400.97573 252.88228 -653.85801 306.27233 DYNA PROP> 20.21774 -398.29812 259.30625 2.67762 -378.00348 DYNA INTERN> 75.65862 105.95954 0.00000 30.30727 31.19950 DYNA EXTERN> -156.76083 -471.47176 0.00000 -268.75035 0.00000 DYNA PRESS> 0.00000 252.00232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.84489 245.61213 -651.45702 297.46726 AVER PROP> 20.60564 -403.64076 252.22556 2.20413 271.79096 AVER INTERN> 79.59629 110.42060 0.00000 31.96528 35.39938 AVER EXTERN> -155.70758 -479.00235 0.00000 -274.12865 0.00000 AVER PRESS> 0.00000 -181.19398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 334.00000 8.32952 9.49797 10.00861 11.50324 FLUC PROP> 0.65135 8.35856 9.36031 0.36520 256.18875 FLUC INTERN> 6.64147 7.23794 0.00000 3.81127 4.39315 FLUC EXTERN> 6.67295 8.89432 0.00000 2.48719 0.00000 FLUC PRESS> 0.00000 170.79250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11266693E-02 2.11266693E-02 E AT STEP 0 : -414.21466 -414.21466 CORR. COEFFICIENT : 0.72964055 0.72964055 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97573 252.88228 -653.85801 306.27233 DYNA PROP> 20.21774 -398.93883 259.30625 2.03690 -378.00348 DYNA INTERN> 75.65862 105.95954 0.00000 30.30727 31.19950 DYNA EXTERN> -156.76083 -471.47176 0.00000 -268.75035 0.00000 DYNA PRESS> 0.00000 252.00232 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 -400.32176 242.92671 -643.24847 294.21487 DYNA PROP> 20.90236 -398.39282 249.92926 1.92894 74.96649 DYNA INTERN> 81.27619 119.45729 0.00000 28.66837 43.22843 DYNA EXTERN> -156.37177 -486.87937 0.00000 -272.62762 0.00000 DYNA PRESS> 0.00000 -49.97766 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 -400.57586 253.27607 -653.85193 306.74926 DYNA PROP> 20.83840 -398.38624 260.09224 2.18962 -108.28808 DYNA INTERN> 74.86315 105.20049 0.00000 34.48253 39.81016 DYNA EXTERN> -159.07796 -478.62919 0.00000 -270.50112 0.00000 DYNA PRESS> 0.00000 72.19205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98795 OLD TEMPERATURE - 306.7493 NEW TEMPERATURE - 299.4029 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7775274 VELOCITY : -1.20234305E-15 2.44224946E-16 5.99467864E-04 ANGULAR MOMENTUM : 105.85788 19.953712 -3.58529354E-11 KINETIC ENERGY : 6.31967321E-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> 167200 334.40000 -406.65116 247.20077 -653.85193 299.39131 DYNA PROP> 20.83840 -404.37892 254.01599 2.27224 -108.89095 DYNA INTERN> 74.86315 105.20049 0.00000 34.48253 39.81016 DYNA EXTERN> -159.07796 -478.62919 0.00000 -270.50112 0.00000 DYNA PRESS> 0.00000 72.59396 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 -406.26164 248.51004 -654.77168 300.97699 DYNA PROP> 21.65840 -404.45700 255.80856 1.80464 -110.27158 DYNA INTERN> 86.78980 114.04534 0.00000 27.00318 35.91863 DYNA EXTERN> -159.33870 -492.19048 0.00000 -266.99946 0.00000 DYNA PRESS> 0.00000 73.51439 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 -406.60211 239.69298 -646.29509 290.29842 DYNA PROP> 20.52851 -404.33928 246.48407 2.26283 586.71684 DYNA INTERN> 76.32555 112.69463 0.00000 39.90013 32.49595 DYNA EXTERN> -156.07561 -479.62661 0.00000 -272.00912 0.00000 DYNA PRESS> 0.00000 -391.14456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60211 239.69298 -646.29509 290.29842 DYNA PROP> 20.52851 -402.36318 246.48407 4.23893 586.71684 DYNA INTERN> 76.32555 112.69463 0.00000 39.90013 32.49595 DYNA EXTERN> -156.07561 -479.62661 0.00000 -272.00912 0.00000 DYNA PRESS> 0.00000 -391.14456 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 -406.51688 249.32372 -655.84060 301.96246 DYNA PROP> 21.28204 -404.49162 256.31371 2.02526 500.02053 DYNA INTERN> 88.56114 110.31699 0.00000 35.47383 29.11788 DYNA EXTERN> -161.84253 -485.76754 0.00000 -271.70037 0.00000 DYNA PRESS> 0.00000 -333.34702 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 -406.64289 244.21344 -650.85633 295.77327 DYNA PROP> 21.43957 -404.43442 251.06473 2.20846 -110.07711 DYNA INTERN> 85.00853 106.96312 0.00000 35.42832 37.00286 DYNA EXTERN> -165.62670 -480.99582 0.00000 -268.63663 0.00000 DYNA PRESS> 0.00000 73.38474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64289 244.21344 -650.85633 295.77327 DYNA PROP> 21.43957 -404.12624 251.06473 2.51665 -110.07711 DYNA INTERN> 85.00853 106.96312 0.00000 35.42832 37.00286 DYNA EXTERN> -165.62670 -480.99582 0.00000 -268.63663 0.00000 DYNA PRESS> 0.00000 73.38474 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 -407.28305 243.50371 -650.78676 294.91369 DYNA PROP> 20.17719 -404.44899 249.74261 2.83407 138.32085 DYNA INTERN> 76.47090 107.21426 0.00000 43.29867 32.67071 DYNA EXTERN> -153.41792 -484.66801 0.00000 -272.35537 0.00000 DYNA PRESS> 0.00000 -92.21390 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 -406.57189 240.87682 -647.44871 291.73220 DYNA PROP> 21.07064 -404.55804 247.91710 2.01385 155.52259 DYNA INTERN> 76.51290 108.58645 0.00000 34.60635 42.35927 DYNA EXTERN> -153.64222 -487.02402 0.00000 -268.84744 0.00000 DYNA PRESS> 0.00000 -103.68173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98934 OLD TEMPERATURE - 291.7322 NEW TEMPERATURE - 285.5467 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6909420 VELOCITY : 6.74574743E-15 1.54133971E-14 4.55685281E-03 ANGULAR MOMENTUM : 174.14075 91.647333 4.69077794E-11 KINETIC ENERGY : 3.65168082E-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> 167800 335.60000 -411.74679 235.70192 -647.44871 285.46474 DYNA PROP> 21.07064 -409.40147 242.74101 2.34532 154.84761 DYNA INTERN> 76.51290 108.58645 0.00000 34.60635 42.35927 DYNA EXTERN> -153.64222 -487.02402 0.00000 -268.84744 0.00000 DYNA PRESS> 0.00000 -103.23174 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 -411.90587 239.67784 -651.58371 290.28009 DYNA PROP> 21.30929 -409.85005 246.65285 2.05581 526.37375 DYNA INTERN> 88.59506 100.76529 0.00000 35.90362 38.07379 DYNA EXTERN> -166.86892 -476.03475 0.00000 -272.01779 0.00000 DYNA PRESS> 0.00000 -350.91583 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 -411.92922 238.41997 -650.34919 288.75665 DYNA PROP> 21.02139 -409.88472 245.55443 2.04450 35.38076 DYNA INTERN> 75.40786 117.08534 0.00000 39.55254 30.35020 DYNA EXTERN> -158.16975 -481.47756 0.00000 -273.09782 0.00000 DYNA PRESS> 0.00000 -23.58718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.58077 246.33035 -652.91112 298.33711 AVER PROP> 20.93289 -404.31721 253.12388 2.26355 241.76635 AVER INTERN> 80.95481 108.92444 0.00000 35.44761 35.26116 AVER EXTERN> -158.33217 -484.10475 0.00000 -271.06221 0.00000 AVER PRESS> 0.00000 -161.17757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 336.00000 3.66311 9.41145 8.98009 11.39845 FLUC PROP> 0.60051 3.64032 9.20987 0.37921 247.85412 FLUC INTERN> 6.13987 7.15945 0.00000 4.63676 3.98465 FLUC EXTERN> 6.75245 6.04630 0.00000 1.96114 0.00000 FLUC PRESS> 0.00000 165.23608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.10735695E-02 -1.10735695E-02 E AT STEP 0 : -398.77489 -398.77489 CORR. COEFFICIENT : -0.87812657 -0.87812657 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.92922 238.41997 -650.34919 288.75665 DYNA PROP> 21.02139 -411.52071 245.55443 0.40851 35.38076 DYNA INTERN> 75.40786 117.08534 0.00000 39.55254 30.35020 DYNA EXTERN> -158.16975 -481.47756 0.00000 -273.09782 0.00000 DYNA PRESS> 0.00000 -23.58718 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 -411.60343 223.74315 -635.34658 270.98117 DYNA PROP> 22.05484 -409.78600 231.26473 1.81744 16.21585 DYNA INTERN> 84.99706 127.46288 0.00000 39.11676 38.98521 DYNA EXTERN> -164.26878 -486.15266 0.00000 -275.48704 0.00000 DYNA PRESS> 0.00000 -10.81057 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 -411.98535 236.53163 -648.51698 286.46963 DYNA PROP> 21.15989 -409.82480 243.58216 2.16055 574.09247 DYNA INTERN> 78.60279 107.76310 0.00000 39.95288 37.84538 DYNA EXTERN> -165.85037 -473.29783 0.00000 -273.53293 0.00000 DYNA PRESS> 0.00000 -382.72831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03483 OLD TEMPERATURE - 286.4696 NEW TEMPERATURE - 306.7735 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6955192 VELOCITY : 2.65910682E-15 5.22559944E-15 -6.17514489E-04 ANGULAR MOMENTUM : 86.649926 67.247742 -1.72742088E-10 KINETIC ENERGY : 6.70590062E-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> 168200 336.40000 -395.23165 253.28534 -648.51698 306.76048 DYNA PROP> 21.15989 -392.87761 260.33984 2.35403 576.05545 DYNA INTERN> 78.60279 107.76310 0.00000 39.95288 37.84538 DYNA EXTERN> -165.85037 -473.29783 0.00000 -273.53293 0.00000 DYNA PRESS> 0.00000 -384.03696 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 -395.29927 259.11625 -654.41552 313.82245 DYNA PROP> 20.69620 -392.50035 266.06016 2.79892 359.04276 DYNA INTERN> 83.87543 103.67702 0.00000 34.67269 31.19963 DYNA EXTERN> -153.47244 -486.96992 0.00000 -267.39792 0.00000 DYNA PRESS> 0.00000 -239.36184 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 -394.44174 241.42809 -635.86983 292.39986 DYNA PROP> 22.27975 -392.71177 249.23211 1.72997 -111.65925 DYNA INTERN> 83.60828 116.97413 0.00000 41.66820 32.74761 DYNA EXTERN> -160.57836 -481.96648 0.00000 -268.32322 0.00000 DYNA PRESS> 0.00000 74.43950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98546 OLD TEMPERATURE - 292.3999 NEW TEMPERATURE - 283.9598 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6985451 VELOCITY : -2.14066937E-15 3.48022915E-15 3.03431643E-04 ANGULAR MOMENTUM : 28.035480 4.1198348 9.28856102E-12 KINETIC ENERGY : 1.61914054E-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> 168400 336.80000 -401.41132 234.45851 -635.86983 283.95882 DYNA PROP> 22.27975 -398.81147 242.26027 2.59985 -112.57837 DYNA INTERN> 83.60828 116.97413 0.00000 41.66820 32.74761 DYNA EXTERN> -160.57836 -481.96648 0.00000 -268.32322 0.00000 DYNA PRESS> 0.00000 75.05225 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 -402.17339 236.69601 -638.86940 286.66871 DYNA PROP> 21.56129 -399.73410 243.91118 2.43929 361.71348 DYNA INTERN> 80.19129 117.22653 0.00000 40.12061 35.66550 DYNA EXTERN> -168.07592 -476.38685 0.00000 -267.61055 0.00000 DYNA PRESS> 0.00000 -241.14232 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 -401.99542 234.61865 -636.61407 284.15277 DYNA PROP> 22.06005 -399.75386 242.04436 2.24156 -13.26247 DYNA INTERN> 94.54550 108.45127 0.00000 40.31012 31.37501 DYNA EXTERN> -154.26081 -490.74355 0.00000 -266.29161 0.00000 DYNA PRESS> 0.00000 8.84165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99542 234.61865 -636.61407 284.15277 DYNA PROP> 22.06005 -402.06843 242.04436 -0.07301 -13.26247 DYNA INTERN> 94.54550 108.45127 0.00000 40.31012 31.37501 DYNA EXTERN> -154.26081 -490.74355 0.00000 -266.29161 0.00000 DYNA PRESS> 0.00000 8.84165 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 -402.77982 254.90081 -657.68064 308.71703 DYNA PROP> 20.76774 -399.72347 261.59045 3.05635 344.20260 DYNA INTERN> 77.32135 112.43285 0.00000 43.56514 29.85898 DYNA EXTERN> -167.48168 -480.95433 0.00000 -272.42295 0.00000 DYNA PRESS> 0.00000 -229.46840 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 -402.70039 258.14578 -660.84618 312.64709 DYNA PROP> 19.91572 -399.57851 264.56978 3.12188 -72.39897 DYNA INTERN> 73.32976 112.11258 0.00000 39.28174 31.62255 DYNA EXTERN> -157.18063 -494.49122 0.00000 -265.52095 0.00000 DYNA PRESS> 0.00000 48.26598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98947 OLD TEMPERATURE - 312.6471 NEW TEMPERATURE - 306.0975 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6506652 VELOCITY : -5.72541304E-15 -1.02191268E-15 4.18481741E-03 ANGULAR MOMENTUM : 137.74544 -56.843773 -1.22582690E-11 KINETIC ENERGY : 3.07975265E-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> 168800 337.60000 -408.15615 252.69003 -660.84618 306.03949 DYNA PROP> 19.91572 -406.00922 259.11213 2.14693 -73.14189 DYNA INTERN> 73.32976 112.11258 0.00000 39.28174 31.62255 DYNA EXTERN> -157.18063 -494.49122 0.00000 -265.52095 0.00000 DYNA PRESS> 0.00000 48.76126 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 -407.73079 234.29501 -642.02579 283.76080 DYNA PROP> 20.60043 -405.30555 241.06204 2.42524 411.39692 DYNA INTERN> 80.64971 114.18012 0.00000 40.03553 40.59688 DYNA EXTERN> -162.88356 -486.54933 0.00000 -268.05514 0.00000 DYNA PRESS> 0.00000 -274.26461 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 -407.89635 252.87876 -660.77511 306.26807 DYNA PROP> 20.25755 -405.28011 259.57459 2.61623 167.82043 DYNA INTERN> 74.30837 112.13912 0.00000 35.97916 33.85434 DYNA EXTERN> -161.64595 -482.41767 0.00000 -272.99248 0.00000 DYNA PRESS> 0.00000 -111.88029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.79046 246.12394 -649.91441 298.08713 AVER PROP> 21.34858 -401.41739 253.24263 2.37308 245.08550 AVER INTERN> 81.56388 108.82897 0.00000 39.97123 33.94169 AVER EXTERN> -159.54289 -484.78239 0.00000 -269.89490 0.00000 AVER PRESS> 0.00000 -163.39033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 338.00000 5.79957 9.76365 9.26343 11.82501 FLUC PROP> 0.71393 5.82271 9.59279 0.46502 246.68513 FLUC INTERN> 6.42143 6.73463 0.00000 4.10961 3.94618 FLUC EXTERN> 7.79533 7.65735 0.00000 3.38363 0.00000 FLUC PRESS> 0.00000 164.45675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.87538753E-04 8.87538753E-04 E AT STEP 0 : -401.86160 -401.86160 CORR. COEFFICIENT : 4.40018599E-02 4.40018599E-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> 169000 338.00000 -407.89635 252.87876 -660.77511 306.26807 DYNA PROP> 20.25755 -407.86671 259.57459 0.02964 167.82043 DYNA INTERN> 74.30837 112.13912 0.00000 35.97916 33.85434 DYNA EXTERN> -161.64595 -482.41767 0.00000 -272.99248 0.00000 DYNA PRESS> 0.00000 -111.88029 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 -407.93571 239.29120 -647.22691 289.81181 DYNA PROP> 20.71768 -405.46256 246.24362 2.47314 383.51693 DYNA INTERN> 81.27641 118.49628 0.00000 35.19070 31.60555 DYNA EXTERN> -170.33399 -468.33050 0.00000 -275.13136 0.00000 DYNA PRESS> 0.00000 -255.67796 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 -408.24369 254.48586 -662.72955 308.21446 DYNA PROP> 20.71302 -405.35051 261.01652 2.89318 471.68183 DYNA INTERN> 74.86382 104.10354 0.00000 38.30275 32.91528 DYNA EXTERN> -158.82584 -482.90898 0.00000 -271.18012 0.00000 DYNA PRESS> 0.00000 -314.45455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.24369 254.48586 -662.72955 308.21446 DYNA PROP> 20.71302 -406.84862 261.01652 1.39507 471.68183 DYNA INTERN> 74.86382 104.10354 0.00000 38.30275 32.91528 DYNA EXTERN> -158.82584 -482.90898 0.00000 -271.18012 0.00000 DYNA PRESS> 0.00000 -314.45455 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 -407.09892 229.25161 -636.35053 277.65261 DYNA PROP> 21.47406 -405.53332 236.82091 1.56559 323.05656 DYNA INTERN> 86.90258 112.80138 0.00000 39.33566 33.12194 DYNA EXTERN> -151.34288 -483.70869 0.00000 -273.46051 0.00000 DYNA PRESS> 0.00000 -215.37104 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 -407.72896 235.39828 -643.12724 285.09700 DYNA PROP> 20.36685 -405.35514 242.08330 2.37383 438.28799 DYNA INTERN> 75.44090 118.12212 0.00000 36.22900 42.29558 DYNA EXTERN> -166.47551 -475.08319 0.00000 -273.65613 0.00000 DYNA PRESS> 0.00000 -292.19200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.72896 235.39828 -643.12724 285.09700 DYNA PROP> 20.36685 -405.64178 242.08330 2.08718 438.28799 DYNA INTERN> 75.44090 118.12212 0.00000 36.22900 42.29558 DYNA EXTERN> -166.47551 -475.08319 0.00000 -273.65613 0.00000 DYNA PRESS> 0.00000 -292.19200 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 -407.08065 231.24915 -638.32980 280.07188 DYNA PROP> 21.84517 -405.52313 238.68639 1.55753 247.91891 DYNA INTERN> 89.55024 107.34089 0.00000 33.28101 40.20797 DYNA EXTERN> -150.67065 -487.47625 0.00000 -270.56301 0.00000 DYNA PRESS> 0.00000 -165.27927 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 -407.68697 248.49996 -656.18693 300.96479 DYNA PROP> 20.80933 -405.33672 255.24203 2.35025 -31.76963 DYNA INTERN> 75.59265 120.01569 0.00000 31.07928 28.28965 DYNA EXTERN> -154.38303 -482.87866 0.00000 -273.90251 0.00000 DYNA PRESS> 0.00000 21.17976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68697 248.49996 -656.18693 300.96479 DYNA PROP> 20.80933 -407.66478 255.24203 0.02218 -31.76963 DYNA INTERN> 75.59265 120.01569 0.00000 31.07928 28.28965 DYNA EXTERN> -154.38303 -482.87866 0.00000 -273.90251 0.00000 DYNA PRESS> 0.00000 21.17976 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 -407.50945 243.52575 -651.03520 294.94039 DYNA PROP> 20.85654 -405.38665 250.63437 2.12279 -279.06010 DYNA INTERN> 74.43551 118.81487 0.00000 21.62038 30.55874 DYNA EXTERN> -132.34729 -493.39499 0.00000 -270.72241 0.00000 DYNA PRESS> 0.00000 186.04007 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 -407.67537 247.95740 -655.63277 300.30768 DYNA PROP> 20.44167 -405.42576 254.95679 2.24960 413.18087 DYNA INTERN> 79.02830 115.18850 0.00000 35.00529 34.55672 DYNA EXTERN> -165.86907 -482.79788 0.00000 -270.74462 0.00000 DYNA PRESS> 0.00000 -275.45391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.67537 247.95740 -655.63277 300.30768 DYNA PROP> 20.44167 -406.44393 254.95679 1.23143 413.18087 DYNA INTERN> 79.02830 115.18850 0.00000 35.00529 34.55672 DYNA EXTERN> -165.86907 -482.79788 0.00000 -270.74462 0.00000 DYNA PRESS> 0.00000 -275.45391 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 -407.85353 240.58189 -648.43543 291.37501 DYNA PROP> 21.23106 -405.60845 247.58227 2.24509 476.40846 DYNA INTERN> 85.77941 112.36490 0.00000 38.09605 34.11825 DYNA EXTERN> -165.10150 -478.62209 0.00000 -275.07043 0.00000 DYNA PRESS> 0.00000 -317.60564 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 -407.23165 234.87458 -642.10623 284.46273 DYNA PROP> 22.50869 -405.73999 242.73770 1.49166 468.37517 DYNA INTERN> 94.37804 106.45499 0.00000 44.36117 34.02388 DYNA EXTERN> -160.87275 -487.83911 0.00000 -272.61245 0.00000 DYNA PRESS> 0.00000 -312.25011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.77345 245.85665 -653.63010 297.76340 AVER PROP> 20.96904 -405.46217 252.78886 2.31128 259.38352 AVER INTERN> 79.32825 109.87275 0.00000 36.34270 33.56317 AVER EXTERN> -157.54046 -482.01601 0.00000 -273.18051 0.00000 AVER PRESS> 0.00000 -172.92235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 340.00000 0.41279 8.90217 9.14489 10.78165 FLUC PROP> 0.69229 0.10610 8.65579 0.43566 229.73514 FLUC INTERN> 6.33343 6.53312 0.00000 4.81383 3.77109 FLUC EXTERN> 6.96080 7.45333 0.00000 1.51090 0.00000 FLUC PRESS> 0.00000 153.15676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.59494659E-04 -1.59494659E-04 E AT STEP 0 : -405.38235 -405.38235 CORR. COEFFICIENT : -0.43395342 -0.43395342 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.23165 234.87458 -642.10623 284.46273 DYNA PROP> 22.50869 -403.36698 242.73770 3.86467 468.37517 DYNA INTERN> 94.37804 106.45499 0.00000 44.36117 34.02388 DYNA EXTERN> -160.87275 -487.83911 0.00000 -272.61245 0.00000 DYNA PRESS> 0.00000 -312.25011 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 -407.44932 233.13641 -640.58574 282.35759 DYNA PROP> 21.72646 -405.65021 240.66016 1.79911 172.90705 DYNA INTERN> 90.03116 119.99504 0.00000 33.74931 29.08692 DYNA EXTERN> -164.36802 -476.00225 0.00000 -273.07789 0.00000 DYNA PRESS> 0.00000 -115.27137 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 -408.10112 246.62173 -654.72285 298.69002 DYNA PROP> 21.55103 -405.83031 253.98412 2.27081 380.45282 DYNA INTERN> 84.18789 113.02915 0.00000 37.67210 26.73255 DYNA EXTERN> -156.19093 -483.26730 0.00000 -276.88631 0.00000 DYNA PRESS> 0.00000 -253.63521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.10112 246.62173 -654.72285 298.69002 DYNA PROP> 21.55103 -405.40955 253.98412 2.69157 380.45282 DYNA INTERN> 84.18789 113.02915 0.00000 37.67210 26.73255 DYNA EXTERN> -156.19093 -483.26730 0.00000 -276.88631 0.00000 DYNA PRESS> 0.00000 -253.63521 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 -408.34927 249.04363 -657.39291 301.62324 DYNA PROP> 20.85264 -405.78314 255.84606 2.56614 82.36817 DYNA INTERN> 80.79820 101.24726 0.00000 40.75621 32.94378 DYNA EXTERN> -151.96591 -488.38655 0.00000 -272.78589 0.00000 DYNA PRESS> 0.00000 -54.91211 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 -407.35212 241.86592 -649.21804 292.93013 DYNA PROP> 22.01806 -405.89935 249.54865 1.45277 47.47494 DYNA INTERN> 85.86380 106.77811 0.00000 34.24032 31.71345 DYNA EXTERN> -147.55977 -484.01762 0.00000 -276.23633 0.00000 DYNA PRESS> 0.00000 -31.64996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.35212 241.86592 -649.21804 292.93013 DYNA PROP> 22.01806 -406.34481 249.54865 1.00731 47.47494 DYNA INTERN> 85.86380 106.77811 0.00000 34.24032 31.71345 DYNA EXTERN> -147.55977 -484.01762 0.00000 -276.23633 0.00000 DYNA PRESS> 0.00000 -31.64996 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 -407.47757 246.70252 -654.18008 298.78785 DYNA PROP> 21.89070 -405.84198 254.25853 1.63558 157.86565 DYNA INTERN> 82.67324 104.49131 0.00000 42.49817 36.36267 DYNA EXTERN> -163.86963 -478.19016 0.00000 -278.14568 0.00000 DYNA PRESS> 0.00000 -105.24377 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 -408.39282 238.90514 -647.29796 289.34425 DYNA PROP> 20.15468 -405.66091 245.56288 2.73191 277.34405 DYNA INTERN> 78.37086 113.73316 0.00000 44.71349 31.62145 DYNA EXTERN> -165.30724 -469.93752 0.00000 -280.49216 0.00000 DYNA PRESS> 0.00000 -184.89603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.39282 238.90514 -647.29796 289.34425 DYNA PROP> 20.15468 -405.90776 245.56288 2.48506 277.34405 DYNA INTERN> 78.37086 113.73316 0.00000 44.71349 31.62145 DYNA EXTERN> -165.30724 -469.93752 0.00000 -280.49216 0.00000 DYNA PRESS> 0.00000 -184.89603 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 -407.58123 237.32875 -644.90998 287.43504 DYNA PROP> 21.33262 -405.65396 244.87743 1.92727 415.36585 DYNA INTERN> 87.83763 103.08155 0.00000 43.58358 29.78858 DYNA EXTERN> -166.70825 -464.59454 0.00000 -277.89853 0.00000 DYNA PRESS> 0.00000 -276.91057 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 -407.79573 237.70146 -645.49720 287.88644 DYNA PROP> 21.58140 -405.53742 244.86865 2.25831 480.77638 DYNA INTERN> 86.23544 110.59804 0.00000 44.94677 32.19165 DYNA EXTERN> -164.56676 -481.52932 0.00000 -273.37301 0.00000 DYNA PRESS> 0.00000 -320.51758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04650 OLD TEMPERATURE - 287.8864 NEW TEMPERATURE - 315.2794 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7544321 VELOCITY : 5.03891903E-15 -2.15923009E-15 5.29531159E-03 ANGULAR MOMENTUM : 221.26281 218.33734 -1.75056715E-10 KINETIC ENERGY : 4.93112316E-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> 170800 341.60000 -385.30881 260.18838 -645.49720 315.12094 DYNA PROP> 21.58140 -382.91540 267.36267 2.39342 483.87392 DYNA INTERN> 86.23544 110.59804 0.00000 44.94677 32.19165 DYNA EXTERN> -164.56676 -481.52932 0.00000 -273.37301 0.00000 DYNA PRESS> 0.00000 -322.58262 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 -385.23769 256.02080 -641.25848 310.07347 DYNA PROP> 20.64091 -382.59263 262.92715 2.64506 93.25470 DYNA INTERN> 70.92621 123.60149 0.00000 38.02885 37.06306 DYNA EXTERN> -162.27245 -472.32496 0.00000 -276.28069 0.00000 DYNA PRESS> 0.00000 -62.16980 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 -385.39722 247.83541 -633.23263 300.15993 DYNA PROP> 20.83134 -382.75684 254.79372 2.64038 553.18553 DYNA INTERN> 83.11172 119.23095 0.00000 39.09993 40.42714 DYNA EXTERN> -162.88594 -473.96276 0.00000 -278.25367 0.00000 DYNA PRESS> 0.00000 -368.79036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.44949 244.20994 -647.65943 295.76903 AVER PROP> 21.04024 -401.09620 251.27052 2.35329 263.62999 AVER INTERN> 80.44286 110.78717 0.00000 39.38424 33.98866 AVER EXTERN> -156.99574 -479.68971 0.00000 -275.57691 0.00000 AVER PRESS> 0.00000 -175.75332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 342.00000 9.22188 9.88040 10.12001 11.96641 FLUC PROP> 0.65232 9.24016 9.71574 0.42127 237.68581 FLUC INTERN> 6.40065 6.76442 0.00000 5.61462 4.24066 FLUC EXTERN> 5.97475 7.15388 0.00000 2.42609 0.00000 FLUC PRESS> 0.00000 158.45721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.22337503E-02 2.22337503E-02 E AT STEP 0 : -412.22419 -412.22419 CORR. COEFFICIENT : 0.69461206 0.69461206 VELOCITIES HAVE BEEN SCALED - 0.97725 OLD TEMPERATURE - 300.1599 NEW TEMPERATURE - 286.6573 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7614969 VELOCITY : -4.44396598E-15 7.75048829E-15 -1.78176620E-03 ANGULAR MOMENTUM : 31.061923 10.758894 -3.72700348E-11 KINETIC ENERGY : 5.58295646E-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> 171000 342.00000 -396.55247 236.68016 -633.23263 286.64952 DYNA PROP> 20.83134 -394.23328 243.63506 2.31919 551.63367 DYNA INTERN> 83.11172 119.23095 0.00000 39.09993 40.42714 DYNA EXTERN> -162.88594 -473.96276 0.00000 -278.25367 0.00000 DYNA PRESS> 0.00000 -367.75578 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 -396.31633 254.41966 -650.73599 308.13428 DYNA PROP> 21.57303 -394.17909 261.62378 2.13724 583.99930 DYNA INTERN> 87.05724 109.98527 0.00000 24.04388 38.73256 DYNA EXTERN> -151.91282 -480.73561 0.00000 -277.90651 0.00000 DYNA PRESS> 0.00000 -389.33287 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 -396.67489 243.16262 -639.83751 294.50059 DYNA PROP> 20.98118 -394.19457 250.16930 2.48032 123.11813 DYNA INTERN> 80.11755 110.33350 0.00000 40.15509 32.80442 DYNA EXTERN> -152.59772 -471.54187 0.00000 -279.10848 0.00000 DYNA PRESS> 0.00000 -82.07875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98808 OLD TEMPERATURE - 294.5006 NEW TEMPERATURE - 287.5218 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7633474 VELOCITY : 3.79345704E-15 2.46200968E-15 -6.56559003E-05 ANGULAR MOMENTUM : 32.837647 -14.617399 -8.41372228E-11 KINETIC ENERGY : 7.58071783E-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> 171200 342.40000 -402.43810 237.39941 -639.83751 287.52062 DYNA PROP> 20.98118 -400.10474 244.40471 2.33336 122.39948 DYNA INTERN> 80.11755 110.33350 0.00000 40.15509 32.80442 DYNA EXTERN> -152.59772 -471.54187 0.00000 -279.10848 0.00000 DYNA PRESS> 0.00000 -81.59965 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 -401.98644 238.57691 -640.56335 288.94672 DYNA PROP> 21.94328 -400.14985 246.02369 1.83659 167.25942 DYNA INTERN> 83.63060 111.44258 0.00000 30.33646 32.30176 DYNA EXTERN> -140.05724 -479.31464 0.00000 -278.90287 0.00000 DYNA PRESS> 0.00000 -111.50628 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 -402.34531 240.04078 -642.38609 290.71965 DYNA PROP> 21.28920 -399.98539 247.04900 2.35992 -103.44068 DYNA INTERN> 75.84220 94.56558 0.00000 45.34425 37.24457 DYNA EXTERN> -147.28406 -472.99172 0.00000 -275.10690 0.00000 DYNA PRESS> 0.00000 68.96045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.34531 240.04078 -642.38609 290.71965 DYNA PROP> 21.28920 -399.28330 247.04900 3.06202 -103.44068 DYNA INTERN> 75.84220 94.56558 0.00000 45.34425 37.24457 DYNA EXTERN> -147.28406 -472.99172 0.00000 -275.10690 0.00000 DYNA PRESS> 0.00000 68.96045 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 -402.41500 249.56391 -651.97890 302.25336 DYNA PROP> 20.68034 -399.77657 256.27486 2.63842 348.45294 DYNA INTERN> 84.17349 109.39783 0.00000 37.49393 29.54322 DYNA EXTERN> -165.43947 -471.64853 0.00000 -275.49937 0.00000 DYNA PRESS> 0.00000 -232.30196 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 -401.74453 234.59171 -636.33624 284.12014 DYNA PROP> 21.63432 -399.72062 241.87171 2.02392 303.74384 DYNA INTERN> 82.45085 112.63912 0.00000 40.08990 38.28989 DYNA EXTERN> -159.77844 -474.04533 0.00000 -275.98223 0.00000 DYNA PRESS> 0.00000 -202.49589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.74453 234.59171 -636.33624 284.12014 DYNA PROP> 21.63432 -399.49362 241.87171 2.25091 303.74384 DYNA INTERN> 82.45085 112.63912 0.00000 40.08990 38.28989 DYNA EXTERN> -159.77844 -474.04533 0.00000 -275.98223 0.00000 DYNA PRESS> 0.00000 -202.49589 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 -402.23562 246.98870 -649.22432 299.13445 DYNA PROP> 21.23872 -399.77528 253.94577 2.46034 217.68680 DYNA INTERN> 80.65834 99.66474 0.00000 33.42143 44.02027 DYNA EXTERN> -154.25002 -478.90547 0.00000 -273.83360 0.00000 DYNA PRESS> 0.00000 -145.12453 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 -402.74801 264.00176 -666.74977 319.73942 DYNA PROP> 20.43676 -399.87735 270.56394 2.87066 -76.74527 DYNA INTERN> 72.46297 111.28863 0.00000 35.05974 34.35853 DYNA EXTERN> -157.30968 -486.30757 0.00000 -276.30240 0.00000 DYNA PRESS> 0.00000 51.16351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.74801 264.00176 -666.74977 319.73942 DYNA PROP> 20.43676 -399.65604 270.56394 3.09197 -76.74527 DYNA INTERN> 72.46297 111.28863 0.00000 35.05974 34.35853 DYNA EXTERN> -157.30968 -486.30757 0.00000 -276.30240 0.00000 DYNA PRESS> 0.00000 51.16351 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 -402.94405 258.93814 -661.88219 313.60674 DYNA PROP> 19.84877 -399.98116 265.44377 2.96289 -99.23767 DYNA INTERN> 69.35826 108.82436 0.00000 37.11278 34.80097 DYNA EXTERN> -151.20192 -481.54917 0.00000 -279.22747 0.00000 DYNA PRESS> 0.00000 66.15844 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 -402.78645 255.14240 -657.92885 309.00962 DYNA PROP> 20.64307 -399.94933 261.72542 2.83712 922.82493 DYNA INTERN> 88.75405 105.62019 0.00000 26.25057 33.92624 DYNA EXTERN> -155.43984 -481.13491 0.00000 -275.90514 0.00000 DYNA PRESS> 0.00000 -615.21662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.11729 247.34401 -648.46130 299.56479 AVER PROP> 21.17554 -398.77305 254.37186 2.34424 249.21815 AVER INTERN> 82.28469 107.57690 0.00000 35.48325 35.58382 AVER EXTERN> -153.69617 -479.27663 0.00000 -276.41716 0.00000 AVER PRESS> 0.00000 -166.14543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 344.00000 2.34170 8.85311 8.95394 10.72223 FLUC PROP> 0.60122 2.31159 8.64604 0.39873 281.04909 FLUC INTERN> 6.13072 6.78860 0.00000 4.26660 3.98814 FLUC EXTERN> 7.40486 7.11991 0.00000 2.56329 0.00000 FLUC PRESS> 0.00000 187.36606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.50109566E-03 -5.50109566E-03 E AT STEP 0 : -396.01975 -396.01975 CORR. COEFFICIENT : -0.68698485 -0.68698485 VELOCITIES HAVE BEEN SCALED - 0.99221 OLD TEMPERATURE - 309.0096 NEW TEMPERATURE - 304.2157 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7930803 VELOCITY : -1.93435501E-15 -1.10827683E-14 -3.09037126E-03 ANGULAR MOMENTUM : 119.05351 -57.035546 1.76665553E-10 KINETIC ENERGY : 1.67951591E-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> 172000 344.00000 -406.77428 251.15457 -657.92885 304.17985 DYNA PROP> 20.64307 -404.57750 257.73638 2.19678 922.29299 DYNA INTERN> 88.75405 105.62019 0.00000 26.25057 33.92624 DYNA EXTERN> -155.43984 -481.13491 0.00000 -275.90514 0.00000 DYNA PRESS> 0.00000 -614.86199 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 -406.88162 248.76504 -655.64666 301.28583 DYNA PROP> 20.24032 -403.89547 254.97903 2.98615 98.99249 DYNA INTERN> 73.86970 112.25197 0.00000 31.88580 32.58981 DYNA EXTERN> -147.72842 -484.36328 0.00000 -274.15223 0.00000 DYNA PRESS> 0.00000 -65.99500 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 -406.28931 244.79545 -651.08476 296.47815 DYNA PROP> 20.91969 -404.00813 251.67500 2.28118 438.34569 DYNA INTERN> 73.39431 105.63731 0.00000 35.65989 35.12539 DYNA EXTERN> -150.77581 -472.32822 0.00000 -277.79763 0.00000 DYNA PRESS> 0.00000 -292.23046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.28931 244.79545 -651.08476 296.47815 DYNA PROP> 20.91969 -405.29162 251.67500 0.99769 438.34569 DYNA INTERN> 73.39431 105.63731 0.00000 35.65989 35.12539 DYNA EXTERN> -150.77581 -472.32822 0.00000 -277.79763 0.00000 DYNA PRESS> 0.00000 -292.23046 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 -406.61483 251.98065 -658.59548 305.18033 DYNA PROP> 20.07394 -403.91260 258.20621 2.70223 -150.90807 DYNA INTERN> 70.95163 103.36749 0.00000 31.15417 45.01620 DYNA EXTERN> -138.40698 -495.60344 0.00000 -275.07454 0.00000 DYNA PRESS> 0.00000 100.60538 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 -406.02835 233.96529 -639.99363 283.36146 DYNA PROP> 21.20757 -403.85634 240.70893 2.17201 316.97314 DYNA INTERN> 83.50357 121.77792 0.00000 41.25771 30.57269 DYNA EXTERN> -162.37821 -474.51548 0.00000 -280.21183 0.00000 DYNA PRESS> 0.00000 -211.31542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.02835 233.96529 -639.99363 283.36146 DYNA PROP> 21.20757 -403.84572 240.70893 2.18263 316.97314 DYNA INTERN> 83.50357 121.77792 0.00000 41.25771 30.57269 DYNA EXTERN> -162.37821 -474.51548 0.00000 -280.21183 0.00000 DYNA PRESS> 0.00000 -211.31542 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 -406.18587 245.47261 -651.65847 297.29828 DYNA PROP> 20.49250 -403.99042 252.35799 2.19545 252.22607 DYNA INTERN> 82.76306 111.80607 0.00000 33.08758 34.21259 DYNA EXTERN> -160.97819 -474.65835 0.00000 -277.89122 0.00000 DYNA PRESS> 0.00000 -168.15071 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 -406.77740 251.45144 -658.22883 304.53940 DYNA PROP> 19.32302 -404.02833 257.69567 2.74907 606.53915 DYNA INTERN> 72.31135 109.37786 0.00000 44.05161 36.88808 DYNA EXTERN> -156.77198 -486.27874 0.00000 -277.80702 0.00000 DYNA PRESS> 0.00000 -404.35943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.77740 251.45144 -658.22883 304.53940 DYNA PROP> 19.32302 -404.32761 257.69567 2.44979 606.53915 DYNA INTERN> 72.31135 109.37786 0.00000 44.05161 36.88808 DYNA EXTERN> -156.77198 -486.27874 0.00000 -277.80702 0.00000 DYNA PRESS> 0.00000 -404.35943 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 -406.04751 245.47638 -651.52388 297.30285 DYNA PROP> 20.82645 -403.93538 252.32514 2.11213 271.09627 DYNA INTERN> 75.76374 121.05192 0.00000 32.78080 38.43386 DYNA EXTERN> -156.52948 -488.28605 0.00000 -274.73866 0.00000 DYNA PRESS> 0.00000 -180.73085 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 -406.27251 239.61094 -645.88345 290.19906 DYNA PROP> 20.36588 -403.85667 246.09481 2.41584 851.70070 DYNA INTERN> 78.89452 106.56241 0.00000 47.46424 36.85634 DYNA EXTERN> -155.18064 -489.01712 0.00000 -271.46321 0.00000 DYNA PRESS> 0.00000 -567.80046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27251 239.61094 -645.88345 290.19906 DYNA PROP> 20.36588 -404.82530 246.09481 1.44722 851.70070 DYNA INTERN> 78.89452 106.56241 0.00000 47.46424 36.85634 DYNA EXTERN> -155.18064 -489.01712 0.00000 -271.46321 0.00000 DYNA PRESS> 0.00000 -567.80046 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 -405.78579 239.17467 -644.96047 289.67069 DYNA PROP> 21.01148 -403.81363 246.14233 1.97216 368.80053 DYNA INTERN> 89.15578 108.75751 0.00000 37.48193 35.38697 DYNA EXTERN> -154.73192 -488.97783 0.00000 -272.03291 0.00000 DYNA PRESS> 0.00000 -245.86702 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 -406.22162 252.88068 -659.10231 306.27039 DYNA PROP> 20.78837 -403.73165 259.51448 2.48997 -102.73566 DYNA INTERN> 75.31209 102.99931 0.00000 37.89264 38.67811 DYNA EXTERN> -151.32094 -491.54123 0.00000 -271.12229 0.00000 DYNA PRESS> 0.00000 68.49044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.17958 243.74037 -649.91995 295.20032 AVER PROP> 20.77764 -403.92304 250.51367 2.25653 249.64165 AVER INTERN> 78.99267 110.66152 0.00000 37.52360 34.73058 AVER EXTERN> -153.25235 -483.26943 0.00000 -275.30655 0.00000 AVER PRESS> 0.00000 -166.42777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 346.00000 0.31256 7.77899 7.97757 9.42134 FLUC PROP> 0.52879 0.09650 7.58250 0.32261 254.27823 FLUC INTERN> 6.24331 6.87428 0.00000 4.28183 4.16065 FLUC EXTERN> 7.39499 7.85912 0.00000 3.08820 0.00000 FLUC PRESS> 0.00000 169.51882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76332344E-04 1.76332344E-04 E AT STEP 0 : -404.01130 -404.01130 CORR. COEFFICIENT : 0.52746317 0.52746317 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.22162 252.88068 -659.10231 306.27039 DYNA PROP> 20.78837 -404.21073 259.51448 2.01089 -102.73566 DYNA INTERN> 75.31209 102.99931 0.00000 37.89264 38.67811 DYNA EXTERN> -151.32094 -491.54123 0.00000 -271.12229 0.00000 DYNA PRESS> 0.00000 68.49044 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 -405.95712 255.45980 -661.41692 309.39403 DYNA PROP> 21.17279 -403.70955 262.36706 2.24757 105.28448 DYNA INTERN> 81.68736 109.76569 0.00000 31.59041 30.39614 DYNA EXTERN> -158.48535 -483.86566 0.00000 -272.50550 0.00000 DYNA PRESS> 0.00000 -70.18965 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 -406.07162 244.69729 -650.76891 296.35928 DYNA PROP> 20.99042 -403.61506 251.26204 2.45656 5.49856 DYNA INTERN> 77.23206 115.24271 0.00000 37.93746 24.02204 DYNA EXTERN> -142.22610 -493.18767 0.00000 -269.78941 0.00000 DYNA PRESS> 0.00000 -3.66570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07162 244.69729 -650.76891 296.35928 DYNA PROP> 20.99042 -404.97223 251.26204 1.09939 5.49856 DYNA INTERN> 77.23206 115.24271 0.00000 37.93746 24.02204 DYNA EXTERN> -142.22610 -493.18767 0.00000 -269.78941 0.00000 DYNA PRESS> 0.00000 -3.66570 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 -405.71538 247.66826 -653.38364 299.95749 DYNA PROP> 21.55217 -403.67735 254.65616 2.03804 242.18123 DYNA INTERN> 80.32884 97.21443 0.00000 39.58596 36.18991 DYNA EXTERN> -146.95340 -485.95566 0.00000 -273.79372 0.00000 DYNA PRESS> 0.00000 -161.45415 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 -405.64448 246.53114 -652.17562 298.58029 DYNA PROP> 21.39216 -403.52156 253.51104 2.12292 107.47619 DYNA INTERN> 78.52382 108.13891 0.00000 33.54959 40.13059 DYNA EXTERN> -154.49155 -487.15206 0.00000 -270.87492 0.00000 DYNA PRESS> 0.00000 -71.65079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64448 246.53114 -652.17562 298.58029 DYNA PROP> 21.39216 -400.27683 253.51104 5.36765 107.47619 DYNA INTERN> 78.52382 108.13891 0.00000 33.54959 40.13059 DYNA EXTERN> -154.49155 -487.15206 0.00000 -270.87492 0.00000 DYNA PRESS> 0.00000 -71.65079 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 -406.76506 255.08295 -661.84801 308.93762 DYNA PROP> 20.63843 -403.86243 261.31733 2.90263 171.98232 DYNA INTERN> 81.66525 108.03110 0.00000 33.83518 33.63209 DYNA EXTERN> -151.48011 -493.21757 0.00000 -274.31396 0.00000 DYNA PRESS> 0.00000 -114.65488 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 -406.00249 248.34372 -654.34621 300.77555 DYNA PROP> 21.64921 -404.05478 255.41679 1.94772 566.50969 DYNA INTERN> 90.43806 103.79032 0.00000 35.96295 32.09757 DYNA EXTERN> -151.74900 -485.38386 0.00000 -279.50225 0.00000 DYNA PRESS> 0.00000 -377.67313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00249 248.34372 -654.34621 300.77555 DYNA PROP> 21.64921 -403.16843 255.41679 2.83407 566.50969 DYNA INTERN> 90.43806 103.79032 0.00000 35.96295 32.09757 DYNA EXTERN> -151.74900 -485.38386 0.00000 -279.50225 0.00000 DYNA PRESS> 0.00000 -377.67313 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 -405.97114 246.50004 -652.47118 298.54263 DYNA PROP> 21.23001 -403.90159 253.43599 2.06955 89.93599 DYNA INTERN> 82.98779 103.99509 0.00000 39.90168 32.29359 DYNA EXTERN> -140.53645 -495.88979 0.00000 -275.22309 0.00000 DYNA PRESS> 0.00000 -59.95733 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 -406.66153 238.61346 -645.27499 288.99099 DYNA PROP> 18.80870 -403.88415 244.75004 2.77737 465.70374 DYNA INTERN> 69.46372 117.68563 0.00000 37.63569 38.90956 DYNA EXTERN> -155.06263 -475.57009 0.00000 -278.33686 0.00000 DYNA PRESS> 0.00000 -310.46916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66153 238.61346 -645.27499 288.99099 DYNA PROP> 18.80870 -404.02443 244.75004 2.63710 465.70374 DYNA INTERN> 69.46372 117.68563 0.00000 37.63569 38.90956 DYNA EXTERN> -155.06263 -475.57009 0.00000 -278.33686 0.00000 DYNA PRESS> 0.00000 -310.46916 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 -405.45675 238.67354 -644.13029 289.06375 DYNA PROP> 21.62070 -403.96901 245.95202 1.48773 59.89736 DYNA INTERN> 80.77932 112.47513 0.00000 34.91050 41.03673 DYNA EXTERN> -154.74793 -485.00702 0.00000 -273.57701 0.00000 DYNA PRESS> 0.00000 -39.93157 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 -405.75604 238.04927 -643.80530 288.30768 DYNA PROP> 20.85155 -403.90594 245.01835 1.85010 235.51974 DYNA INTERN> 77.71387 122.36229 0.00000 30.86286 31.88076 DYNA EXTERN> -147.75714 -486.31723 0.00000 -272.55072 0.00000 DYNA PRESS> 0.00000 -157.01316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.05765 246.29618 -652.35383 298.29573 AVER PROP> 20.76540 -403.80145 253.06525 2.25619 254.91538 AVER INTERN> 79.73065 110.68834 0.00000 36.88280 33.77019 AVER EXTERN> -154.73816 -484.39738 0.00000 -274.29026 0.00000 AVER PRESS> 0.00000 -169.94359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 348.00000 0.39132 9.04491 9.28030 10.95453 FLUC PROP> 0.67700 0.15113 8.83338 0.39761 269.46251 FLUC INTERN> 6.40808 6.72555 0.00000 4.56773 4.11521 FLUC EXTERN> 6.05727 6.10426 0.00000 2.91568 0.00000 FLUC PRESS> 0.00000 179.64167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.29323643E-04 -3.29323643E-04 E AT STEP 0 : -403.63663 -403.63663 CORR. COEFFICIENT : -0.62905945 -0.62905945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.75604 238.04927 -643.80530 288.30768 DYNA PROP> 20.85155 -403.31973 245.01835 2.43631 235.51974 DYNA INTERN> 77.71387 122.36229 0.00000 30.86286 31.88076 DYNA EXTERN> -147.75714 -486.31723 0.00000 -272.55072 0.00000 DYNA PRESS> 0.00000 -157.01316 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 -405.95631 253.56564 -659.52195 307.09996 DYNA PROP> 20.41278 -403.78468 260.35830 2.17163 16.35124 DYNA INTERN> 67.82068 117.98660 0.00000 37.27534 30.39354 DYNA EXTERN> -148.86867 -490.96607 0.00000 -273.16337 0.00000 DYNA PRESS> 0.00000 -10.90083 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 -405.70265 245.74761 -651.45026 297.63134 DYNA PROP> 21.19118 -403.74371 252.62139 1.95895 295.04345 DYNA INTERN> 83.53476 101.13826 0.00000 37.28035 37.02288 DYNA EXTERN> -150.28080 -485.37102 0.00000 -274.77468 0.00000 DYNA PRESS> 0.00000 -196.69564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.70265 245.74761 -651.45026 297.63134 DYNA PROP> 21.19118 -401.73109 252.62139 3.97156 295.04345 DYNA INTERN> 83.53476 101.13826 0.00000 37.28035 37.02288 DYNA EXTERN> -150.28080 -485.37102 0.00000 -274.77468 0.00000 DYNA PRESS> 0.00000 -196.69564 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 -405.73489 236.76094 -642.49583 286.74735 DYNA PROP> 21.35454 -403.80232 243.93645 1.93256 262.82291 DYNA INTERN> 81.66926 111.86416 0.00000 33.58413 33.71509 DYNA EXTERN> -136.39639 -495.66818 0.00000 -271.26391 0.00000 DYNA PRESS> 0.00000 -175.21527 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 -406.06692 245.55908 -651.62600 297.40301 DYNA PROP> 20.74925 -403.94517 252.37536 2.12175 428.19538 DYNA INTERN> 82.01213 105.14290 0.00000 35.02942 36.13965 DYNA EXTERN> -154.14557 -479.52325 0.00000 -276.28128 0.00000 DYNA PRESS> 0.00000 -285.46359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.06692 245.55908 -651.62600 297.40301 DYNA PROP> 20.74925 -403.84303 252.37536 2.22389 428.19538 DYNA INTERN> 82.01213 105.14290 0.00000 35.02942 36.13965 DYNA EXTERN> -154.14557 -479.52325 0.00000 -276.28128 0.00000 DYNA PRESS> 0.00000 -285.46359 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 -406.43164 248.33785 -654.76949 300.76844 DYNA PROP> 20.68733 -403.92168 255.12906 2.50996 83.68967 DYNA INTERN> 79.44621 103.70959 0.00000 31.96338 30.83274 DYNA EXTERN> -144.68728 -477.49066 0.00000 -278.54348 0.00000 DYNA PRESS> 0.00000 -55.79311 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 -405.86838 236.86519 -642.73356 286.87361 DYNA PROP> 20.94395 -403.76513 243.97730 2.10324 53.75758 DYNA INTERN> 76.12106 115.86624 0.00000 37.25600 37.59286 DYNA EXTERN> -151.23984 -481.10996 0.00000 -277.21994 0.00000 DYNA PRESS> 0.00000 -35.83839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86838 236.86519 -642.73356 286.87361 DYNA PROP> 20.94395 -401.57410 243.97730 4.29428 53.75758 DYNA INTERN> 76.12106 115.86624 0.00000 37.25600 37.59286 DYNA EXTERN> -151.23984 -481.10996 0.00000 -277.21994 0.00000 DYNA PRESS> 0.00000 -35.83839 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 -406.40444 248.34998 -654.75442 300.78314 DYNA PROP> 20.99653 -403.75550 255.05315 2.64893 236.48068 DYNA INTERN> 79.33010 103.52654 0.00000 36.92107 37.07778 DYNA EXTERN> -158.08433 -477.28530 0.00000 -276.24028 0.00000 DYNA PRESS> 0.00000 -157.65379 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 -406.18862 237.03991 -643.22852 287.08521 DYNA PROP> 21.05182 -404.00359 244.17603 2.18503 100.78040 DYNA INTERN> 83.21559 108.29718 0.00000 39.91866 28.28425 DYNA EXTERN> -146.12337 -482.35848 0.00000 -274.46236 0.00000 DYNA PRESS> 0.00000 -67.18694 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> 174800 349.60000 -406.18862 237.03991 -643.22852 287.08521 DYNA PROP> 21.05182 -405.36334 244.17603 0.82528 100.78040 DYNA INTERN> 83.21559 108.29718 0.00000 39.91866 28.28425 DYNA EXTERN> -146.12337 -482.35848 0.00000 -274.46236 0.00000 DYNA PRESS> 0.00000 -67.18694 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 -406.61614 247.87350 -654.48964 300.20606 DYNA PROP> 20.10126 -403.82021 254.49723 2.79593 504.89641 DYNA INTERN> 78.85588 113.84936 0.00000 43.21311 29.68654 DYNA EXTERN> -164.18492 -478.29299 0.00000 -277.61662 0.00000 DYNA PRESS> 0.00000 -336.59761 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 -405.97325 239.19450 -645.16775 289.69470 DYNA PROP> 21.46625 -403.87293 246.27949 2.10032 122.56778 DYNA INTERN> 81.12924 119.09204 0.00000 37.96976 30.88445 DYNA EXTERN> -158.68275 -477.65643 0.00000 -277.90407 0.00000 DYNA PRESS> 0.00000 -81.71186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.11977 244.71151 -650.83129 296.37650 AVER PROP> 20.78161 -403.85254 251.51378 2.26723 258.25705 AVER INTERN> 78.94350 109.54438 0.00000 36.81452 34.50019 AVER EXTERN> -154.33743 -480.10622 0.00000 -276.19022 0.00000 AVER PRESS> 0.00000 -172.17137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 350.00000 0.37531 8.34451 8.56058 10.10626 FLUC PROP> 0.66776 0.08433 8.11159 0.39907 247.05642 FLUC INTERN> 6.12204 7.23115 0.00000 4.47266 4.04127 FLUC EXTERN> 6.14457 7.25338 0.00000 2.25158 0.00000 FLUC PRESS> 0.00000 164.70428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.90708657E-05 -2.90708657E-05 E AT STEP 0 : -403.83799 -403.83799 CORR. COEFFICIENT : -9.95191778E-02 -9.95191778E-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> 175000 350.00000 -405.97325 239.19450 -645.16775 289.69470 DYNA PROP> 21.46625 -404.17124 246.27949 1.80201 122.56778 DYNA INTERN> 81.12924 119.09204 0.00000 37.96976 30.88445 DYNA EXTERN> -158.68275 -477.65643 0.00000 -277.90407 0.00000 DYNA PRESS> 0.00000 -81.71186 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 -405.42746 231.86195 -637.28941 280.81406 DYNA PROP> 21.70519 -403.81361 239.31334 1.61385 237.87188 DYNA INTERN> 79.05262 115.10062 0.00000 35.02877 35.10757 DYNA EXTERN> -156.01451 -474.21575 0.00000 -271.34873 0.00000 DYNA PRESS> 0.00000 -158.58125 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 -405.55807 238.70460 -644.26268 289.10137 DYNA PROP> 21.33949 -403.71467 246.03022 1.84340 168.82868 DYNA INTERN> 76.04487 112.50011 0.00000 38.46315 36.29743 DYNA EXTERN> -150.53250 -490.31200 0.00000 -266.72374 0.00000 DYNA PRESS> 0.00000 -112.55245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55807 238.70460 -644.26268 289.10137 DYNA PROP> 21.33949 -403.46959 246.03022 2.08848 168.82868 DYNA INTERN> 76.04487 112.50011 0.00000 38.46315 36.29743 DYNA EXTERN> -150.53250 -490.31200 0.00000 -266.72374 0.00000 DYNA PRESS> 0.00000 -112.55245 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 -405.52004 235.38820 -640.90824 285.08479 DYNA PROP> 21.76276 -403.67684 242.95294 1.84320 300.60296 DYNA INTERN> 85.22562 118.29346 0.00000 38.43248 31.99671 DYNA EXTERN> -154.85187 -490.60230 0.00000 -269.40235 0.00000 DYNA PRESS> 0.00000 -200.40198 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 -406.23636 250.46310 -656.69947 303.34240 DYNA PROP> 20.40395 -403.57089 257.23489 2.66547 60.84367 DYNA INTERN> 73.78369 109.19858 0.00000 33.94015 36.59453 DYNA EXTERN> -157.29566 -484.48264 0.00000 -268.43812 0.00000 DYNA PRESS> 0.00000 -40.56244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23636 250.46310 -656.69947 303.34240 DYNA PROP> 20.40395 -403.83504 257.23489 2.40132 60.84367 DYNA INTERN> 73.78369 109.19858 0.00000 33.94015 36.59453 DYNA EXTERN> -157.29566 -484.48264 0.00000 -268.43812 0.00000 DYNA PRESS> 0.00000 -40.56244 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 -406.46662 246.78204 -653.24866 298.88416 DYNA PROP> 20.50977 -403.70041 253.30804 2.76621 16.03152 DYNA INTERN> 85.30472 102.99658 0.00000 34.02131 28.32150 DYNA EXTERN> -166.14132 -467.55319 0.00000 -270.19826 0.00000 DYNA PRESS> 0.00000 -10.68768 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 -406.39312 251.27356 -657.66668 304.32396 DYNA PROP> 20.60535 -403.65319 257.87197 2.73993 258.36174 DYNA INTERN> 86.53725 102.39961 0.00000 33.57361 34.33481 DYNA EXTERN> -163.92156 -479.24121 0.00000 -271.34920 0.00000 DYNA PRESS> 0.00000 -172.24116 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> 175600 351.20000 -406.39312 251.27356 -657.66668 304.32396 DYNA PROP> 20.60535 -402.55612 257.87197 3.83700 258.36174 DYNA INTERN> 86.53725 102.39961 0.00000 33.57361 34.33481 DYNA EXTERN> -163.92156 -479.24121 0.00000 -271.34920 0.00000 DYNA PRESS> 0.00000 -172.24116 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 -406.45796 259.59619 -666.05414 314.40371 DYNA PROP> 20.38937 -403.80157 266.12542 2.65638 382.00570 DYNA INTERN> 76.10931 109.98314 0.00000 32.52082 31.37540 DYNA EXTERN> -157.67012 -486.56489 0.00000 -271.80780 0.00000 DYNA PRESS> 0.00000 -254.67047 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 -405.51097 236.37515 -641.88612 286.28012 DYNA PROP> 21.54679 -403.77329 243.72757 1.73767 451.67024 DYNA INTERN> 88.90811 105.26497 0.00000 36.26524 31.81480 DYNA EXTERN> -154.13906 -477.02681 0.00000 -272.97337 0.00000 DYNA PRESS> 0.00000 -301.11350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51097 236.37515 -641.88612 286.28012 DYNA PROP> 21.54679 -403.17298 243.72757 2.33799 451.67024 DYNA INTERN> 88.90811 105.26497 0.00000 36.26524 31.81480 DYNA EXTERN> -154.13906 -477.02681 0.00000 -272.97337 0.00000 DYNA PRESS> 0.00000 -301.11350 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 -404.75407 221.32357 -626.07764 268.05075 DYNA PROP> 22.68219 -403.85646 229.40569 0.89761 42.89895 DYNA INTERN> 95.41952 113.45859 0.00000 42.64991 34.22841 DYNA EXTERN> -168.03204 -470.37687 0.00000 -273.42517 0.00000 DYNA PRESS> 0.00000 -28.59930 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 -405.90104 242.82627 -648.72731 294.09323 DYNA PROP> 20.99792 -403.65449 249.79858 2.24655 181.82633 DYNA INTERN> 74.42537 106.31667 0.00000 43.85423 39.80910 DYNA EXTERN> -158.73777 -483.84735 0.00000 -270.54755 0.00000 DYNA PRESS> 0.00000 -121.21755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.04191 243.88259 -649.92451 295.37257 AVER PROP> 20.95544 -403.72808 250.82137 2.31383 247.86672 AVER INTERN> 80.23075 110.70082 0.00000 36.91703 34.50291 AVER EXTERN> -159.95978 -481.39155 0.00000 -270.92468 0.00000 AVER PRESS> 0.00000 -165.24448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 352.00000 0.36457 8.33331 8.55818 10.09269 FLUC PROP> 0.59789 0.09331 8.11742 0.38915 241.77159 FLUC INTERN> 5.88968 6.66921 0.00000 3.79057 3.72894 FLUC EXTERN> 6.85462 6.83301 0.00000 2.41834 0.00000 FLUC PRESS> 0.00000 161.18106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.85807792E-05 2.85807792E-05 E AT STEP 0 : -403.74239 -403.74239 CORR. COEFFICIENT : 8.84179145E-02 8.84179145E-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> 176000 352.00000 -405.90104 242.82627 -648.72731 294.09323 DYNA PROP> 20.99792 -401.46247 249.79858 4.43857 181.82633 DYNA INTERN> 74.42537 106.31667 0.00000 43.85423 39.80910 DYNA EXTERN> -158.73777 -483.84735 0.00000 -270.54755 0.00000 DYNA PRESS> 0.00000 -121.21755 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 -405.94946 236.57745 -642.52691 286.52512 DYNA PROP> 21.06569 -403.69840 243.41632 2.25107 223.57400 DYNA INTERN> 85.67130 102.41392 0.00000 47.58214 37.26819 DYNA EXTERN> -171.34961 -469.84203 0.00000 -274.27082 0.00000 DYNA PRESS> 0.00000 -149.04933 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 -405.99429 233.57708 -639.57137 282.89130 DYNA PROP> 20.79167 -403.53537 240.44552 2.45892 329.82610 DYNA INTERN> 80.71826 111.27292 0.00000 41.50217 26.38354 DYNA EXTERN> -163.72583 -466.57697 0.00000 -269.14547 0.00000 DYNA PRESS> 0.00000 -219.88407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.99429 233.57708 -639.57137 282.89130 DYNA PROP> 20.79167 -402.71588 240.44552 3.27841 329.82610 DYNA INTERN> 80.71826 111.27292 0.00000 41.50217 26.38354 DYNA EXTERN> -163.72583 -466.57697 0.00000 -269.14547 0.00000 DYNA PRESS> 0.00000 -219.88407 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 -405.71371 250.59886 -656.31257 303.50682 DYNA PROP> 20.92549 -403.55035 257.70201 2.16336 59.83154 DYNA INTERN> 79.85903 111.23087 0.00000 32.20078 35.94813 DYNA EXTERN> -157.39704 -491.33197 0.00000 -266.82237 0.00000 DYNA PRESS> 0.00000 -39.88770 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 -406.16452 247.44431 -653.60883 299.68626 DYNA PROP> 20.25497 -403.57123 253.94935 2.59329 145.46404 DYNA INTERN> 85.69144 110.42158 0.00000 29.63693 37.07782 DYNA EXTERN> -154.24172 -494.31661 0.00000 -267.87828 0.00000 DYNA PRESS> 0.00000 -96.97603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16452 247.44431 -653.60883 299.68626 DYNA PROP> 20.25497 -402.96770 253.94935 3.19682 145.46404 DYNA INTERN> 85.69144 110.42158 0.00000 29.63693 37.07782 DYNA EXTERN> -154.24172 -494.31661 0.00000 -267.87828 0.00000 DYNA PRESS> 0.00000 -96.97603 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 -405.38487 242.98789 -648.37276 294.28898 DYNA PROP> 21.08246 -403.71590 250.23231 1.66897 -196.84614 DYNA INTERN> 78.88683 113.71634 0.00000 38.28084 44.77318 DYNA EXTERN> -164.11181 -491.36375 0.00000 -268.55439 0.00000 DYNA PRESS> 0.00000 131.23076 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 -405.83625 239.14421 -644.98046 289.63379 DYNA PROP> 20.90308 -403.71456 246.25463 2.12169 749.56726 DYNA INTERN> 85.06952 122.00151 0.00000 35.70680 39.92144 DYNA EXTERN> -168.90715 -486.59667 0.00000 -272.17589 0.00000 DYNA PRESS> 0.00000 -499.71151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.83625 239.14421 -644.98046 289.63379 DYNA PROP> 20.90308 -403.88257 246.25463 1.95367 749.56726 DYNA INTERN> 85.06952 122.00151 0.00000 35.70680 39.92144 DYNA EXTERN> -168.90715 -486.59667 0.00000 -272.17589 0.00000 DYNA PRESS> 0.00000 -499.71151 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 -405.75578 237.33876 -643.09454 287.44716 DYNA PROP> 21.29392 -403.68366 244.30744 2.07212 853.84338 DYNA INTERN> 93.43534 109.11781 0.00000 36.27073 34.06027 DYNA EXTERN> -169.40784 -473.21247 0.00000 -273.35838 0.00000 DYNA PRESS> 0.00000 -569.22892 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 -406.79230 263.18171 -669.97401 318.74623 DYNA PROP> 19.71547 -403.58863 268.98633 3.20367 466.81124 DYNA INTERN> 81.14635 104.03473 0.00000 35.71063 25.92673 DYNA EXTERN> -154.64489 -490.28272 0.00000 -271.86484 0.00000 DYNA PRESS> 0.00000 -311.20749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79230 263.18171 -669.97401 318.74623 DYNA PROP> 19.71547 -405.55748 268.98633 1.23482 466.81124 DYNA INTERN> 81.14635 104.03473 0.00000 35.71063 25.92673 DYNA EXTERN> -154.64489 -490.28272 0.00000 -271.86484 0.00000 DYNA PRESS> 0.00000 -311.20749 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 -406.17052 260.56035 -666.73087 315.57144 DYNA PROP> 19.95747 -403.62139 266.72029 2.54913 15.49436 DYNA INTERN> 73.48769 93.60268 0.00000 40.32900 42.44650 DYNA EXTERN> -158.02619 -481.15711 0.00000 -277.41344 0.00000 DYNA PRESS> 0.00000 -10.32957 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 -405.99028 259.08730 -665.07758 313.78739 DYNA PROP> 19.61687 -403.52819 265.22835 2.46209 -18.28347 DYNA INTERN> 70.48527 111.15347 0.00000 40.71501 29.69280 DYNA EXTERN> -169.59905 -474.99359 0.00000 -272.53150 0.00000 DYNA PRESS> 0.00000 12.18898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.90158 245.74231 -651.64389 297.62493 AVER PROP> 20.87159 -403.64022 252.52738 2.26135 246.87711 AVER INTERN> 81.65250 107.59091 0.00000 38.55890 36.20065 AVER EXTERN> -162.03152 -482.82875 0.00000 -270.78658 0.00000 AVER PRESS> 0.00000 -164.58474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 354.00000 0.38566 9.13467 9.35459 11.06324 FLUC PROP> 0.69701 0.08014 8.91499 0.41514 316.38882 FLUC INTERN> 6.72110 6.33649 0.00000 4.11032 4.32045 FLUC EXTERN> 7.11642 7.88034 0.00000 3.16552 0.00000 FLUC PRESS> 0.00000 210.92588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.84878709E-05 -4.84878709E-05 E AT STEP 0 : -403.61595 -403.61595 CORR. COEFFICIENT : -0.17465040 -0.17465040 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.99028 259.08730 -665.07758 313.78739 DYNA PROP> 19.61687 -403.74588 265.22835 2.24440 -18.28347 DYNA INTERN> 70.48527 111.15347 0.00000 40.71501 29.69280 DYNA EXTERN> -169.59905 -474.99359 0.00000 -272.53150 0.00000 DYNA PRESS> 0.00000 12.18898 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 -405.50216 247.14473 -652.64689 299.32343 DYNA PROP> 21.08750 -403.71710 253.96436 1.78506 305.08730 DYNA INTERN> 89.25866 111.51131 0.00000 35.81249 33.61302 DYNA EXTERN> -173.02130 -474.39210 0.00000 -275.42897 0.00000 DYNA PRESS> 0.00000 -203.39154 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 -405.84163 257.71376 -663.55539 312.12386 DYNA PROP> 20.57364 -403.74046 264.50576 2.10117 823.69098 DYNA INTERN> 82.02533 104.18117 0.00000 37.71882 34.41325 DYNA EXTERN> -159.50797 -488.56318 0.00000 -273.82281 0.00000 DYNA PRESS> 0.00000 -549.12732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84163 257.71376 -663.55539 312.12386 DYNA PROP> 20.57364 -403.43612 264.50576 2.40551 823.69098 DYNA INTERN> 82.02533 104.18117 0.00000 37.71882 34.41325 DYNA EXTERN> -159.50797 -488.56318 0.00000 -273.82281 0.00000 DYNA PRESS> 0.00000 -549.12732 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 -405.91084 246.38999 -652.30082 298.40934 DYNA PROP> 20.85209 -403.59237 253.07631 2.31847 298.51555 DYNA INTERN> 84.91763 104.24837 0.00000 45.32858 35.94799 DYNA EXTERN> -155.96921 -492.44578 0.00000 -274.32841 0.00000 DYNA PRESS> 0.00000 -199.01037 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 -405.88163 243.53023 -649.41186 294.94582 DYNA PROP> 20.82123 -403.68795 250.35087 2.19368 -335.35356 DYNA INTERN> 86.16305 105.51311 0.00000 38.61064 28.37929 DYNA EXTERN> -151.11898 -486.14025 0.00000 -270.81874 0.00000 DYNA PRESS> 0.00000 223.56904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.88163 243.53023 -649.41186 294.94582 DYNA PROP> 20.82123 -404.77012 250.35087 1.11151 -335.35356 DYNA INTERN> 86.16305 105.51311 0.00000 38.61064 28.37929 DYNA EXTERN> -151.11898 -486.14025 0.00000 -270.81874 0.00000 DYNA PRESS> 0.00000 223.56904 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 -406.56590 255.96825 -662.53415 310.00983 DYNA PROP> 19.90737 -403.52427 262.04953 3.04163 652.50945 DYNA INTERN> 81.15955 99.38718 0.00000 43.42174 36.56762 DYNA EXTERN> -159.44204 -492.00210 0.00000 -271.62610 0.00000 DYNA PRESS> 0.00000 -435.00630 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 -406.48028 252.95013 -659.43041 306.35450 DYNA PROP> 20.12485 -403.74464 259.31736 2.73564 -197.65921 DYNA INTERN> 80.16318 110.72913 0.00000 40.77818 30.62598 DYNA EXTERN> -151.61484 -498.96746 0.00000 -271.14458 0.00000 DYNA PRESS> 0.00000 131.77281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48028 252.95013 -659.43041 306.35450 DYNA PROP> 20.12485 -403.44401 259.31736 3.03628 -197.65921 DYNA INTERN> 80.16318 110.72913 0.00000 40.77818 30.62598 DYNA EXTERN> -151.61484 -498.96746 0.00000 -271.14458 0.00000 DYNA PRESS> 0.00000 131.77281 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 -406.17173 255.99302 -662.16474 310.03982 DYNA PROP> 20.80622 -403.80369 262.59890 2.36803 318.10012 DYNA INTERN> 70.52784 126.56662 0.00000 34.99870 37.55292 DYNA EXTERN> -167.33952 -490.58574 0.00000 -273.88556 0.00000 DYNA PRESS> 0.00000 -212.06674 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 -406.48925 256.39287 -662.88212 310.52409 DYNA PROP> 19.91946 -403.71011 262.65220 2.77914 34.79804 DYNA INTERN> 71.89097 110.40520 0.00000 33.60050 36.35819 DYNA EXTERN> -157.29974 -483.56255 0.00000 -274.27469 0.00000 DYNA PRESS> 0.00000 -23.19869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48925 256.39287 -662.88212 310.52409 DYNA PROP> 19.91946 -402.91665 262.65220 3.57260 34.79804 DYNA INTERN> 71.89097 110.40520 0.00000 33.60050 36.35819 DYNA EXTERN> -157.29974 -483.56255 0.00000 -274.27469 0.00000 DYNA PRESS> 0.00000 -23.19869 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 -405.64833 228.69162 -634.33995 276.97439 DYNA PROP> 20.41645 -403.67291 235.49825 1.97542 529.47907 DYNA INTERN> 74.91385 120.30021 0.00000 41.15060 44.22069 DYNA EXTERN> -161.57395 -479.75766 0.00000 -273.59369 0.00000 DYNA PRESS> 0.00000 -352.98605 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 -405.77506 245.16491 -650.93998 296.92562 DYNA PROP> 20.50660 -403.69036 251.94626 2.08470 652.92442 DYNA INTERN> 82.76055 124.13365 0.00000 38.69065 28.37138 DYNA EXTERN> -168.49684 -480.41548 0.00000 -275.98389 0.00000 DYNA PRESS> 0.00000 -435.28294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.91901 246.80713 -652.72614 298.91455 AVER PROP> 20.71007 -403.68910 253.49749 2.22991 237.53238 AVER INTERN> 80.86553 109.65188 0.00000 38.66082 35.34478 AVER EXTERN> -158.22289 -486.18448 0.00000 -272.84178 0.00000 AVER PRESS> 0.00000 -158.35492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 356.00000 0.35950 8.39113 8.63096 10.16271 FLUC PROP> 0.61940 0.09828 8.18750 0.37673 270.14333 FLUC INTERN> 6.05470 7.65653 0.00000 3.72227 4.19984 FLUC EXTERN> 6.81179 6.53872 0.00000 1.62689 0.00000 FLUC PRESS> 0.00000 180.09555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.38529287E-05 -8.38529287E-05 E AT STEP 0 : -403.64713 -403.64713 CORR. COEFFICIENT : -0.24630753 -0.24630753 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.77506 245.16491 -650.93998 296.92562 DYNA PROP> 20.50660 -403.09066 251.94626 2.68440 652.92442 DYNA INTERN> 82.76055 124.13365 0.00000 38.69065 28.37138 DYNA EXTERN> -168.49684 -480.41548 0.00000 -275.98389 0.00000 DYNA PRESS> 0.00000 -435.28294 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 -406.27171 244.47301 -650.74472 296.08764 DYNA PROP> 20.66532 -403.82943 251.08552 2.44228 359.73562 DYNA INTERN> 71.06260 106.58336 0.00000 40.35926 31.89014 DYNA EXTERN> -154.70670 -467.41564 0.00000 -278.51775 0.00000 DYNA PRESS> 0.00000 -239.82375 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 -406.25451 238.36369 -644.61819 288.68848 DYNA PROP> 20.65093 -403.85934 245.03677 2.39516 93.97245 DYNA INTERN> 81.34630 111.77214 0.00000 33.05320 37.60223 DYNA EXTERN> -151.12330 -481.62294 0.00000 -275.64583 0.00000 DYNA PRESS> 0.00000 -62.64830 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> 178200 356.40000 -406.25451 238.36369 -644.61819 288.68848 DYNA PROP> 20.65093 -403.62160 245.03677 2.63291 93.97245 DYNA INTERN> 81.34630 111.77214 0.00000 33.05320 37.60223 DYNA EXTERN> -151.12330 -481.62294 0.00000 -275.64583 0.00000 DYNA PRESS> 0.00000 -62.64830 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 -406.73958 255.68759 -662.42717 309.66992 DYNA PROP> 19.25959 -403.82813 261.84689 2.91145 158.64870 DYNA INTERN> 75.59889 104.41368 0.00000 35.58870 26.78120 DYNA EXTERN> -152.37919 -475.67550 0.00000 -276.75495 0.00000 DYNA PRESS> 0.00000 -105.76580 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 -406.04852 242.25800 -648.30651 293.40498 DYNA PROP> 21.59186 -403.81228 249.33713 2.23624 341.99922 DYNA INTERN> 86.40985 106.30288 0.00000 38.05742 35.99439 DYNA EXTERN> -152.05261 -487.93547 0.00000 -275.08297 0.00000 DYNA PRESS> 0.00000 -227.99948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.04852 242.25800 -648.30651 293.40498 DYNA PROP> 21.59186 -403.57161 249.33713 2.47691 341.99922 DYNA INTERN> 86.40985 106.30288 0.00000 38.05742 35.99439 DYNA EXTERN> -152.05261 -487.93547 0.00000 -275.08297 0.00000 DYNA PRESS> 0.00000 -227.99948 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 -406.06813 241.01867 -647.08680 291.90400 DYNA PROP> 20.54436 -403.66931 247.70755 2.39881 543.30790 DYNA INTERN> 75.61719 119.87616 0.00000 35.46949 38.27286 DYNA EXTERN> -167.69206 -472.18077 0.00000 -276.44966 0.00000 DYNA PRESS> 0.00000 -362.20527 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 -405.52439 239.13533 -644.65972 289.62304 DYNA PROP> 21.01347 -403.83308 246.14066 1.69131 240.11196 DYNA INTERN> 81.93587 109.28414 0.00000 32.66466 39.03277 DYNA EXTERN> -158.52033 -475.86754 0.00000 -273.18929 0.00000 DYNA PRESS> 0.00000 -160.07464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52439 239.13533 -644.65972 289.62304 DYNA PROP> 21.01347 -406.11288 246.14066 -0.58849 240.11196 DYNA INTERN> 81.93587 109.28414 0.00000 32.66466 39.03277 DYNA EXTERN> -158.52033 -475.86754 0.00000 -273.18929 0.00000 DYNA PRESS> 0.00000 -160.07464 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 -406.00821 245.69728 -651.70549 297.57039 DYNA PROP> 21.15917 -403.73736 252.43207 2.27085 299.14707 DYNA INTERN> 82.74562 102.23047 0.00000 37.78294 37.69739 DYNA EXTERN> -154.53536 -485.56836 0.00000 -272.05821 0.00000 DYNA PRESS> 0.00000 -199.43138 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 -406.24567 250.25904 -656.50471 303.09525 DYNA PROP> 20.89149 -403.72196 256.88304 2.52371 44.49203 DYNA INTERN> 78.52020 109.10648 0.00000 35.93377 34.83392 DYNA EXTERN> -154.92446 -487.87948 0.00000 -272.09513 0.00000 DYNA PRESS> 0.00000 -29.66135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24567 250.25904 -656.50471 303.09525 DYNA PROP> 20.89149 -404.30861 256.88304 1.93706 44.49203 DYNA INTERN> 78.52020 109.10648 0.00000 35.93377 34.83392 DYNA EXTERN> -154.92446 -487.87948 0.00000 -272.09513 0.00000 DYNA PRESS> 0.00000 -29.66135 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 -406.99305 262.30566 -669.29871 317.68523 DYNA PROP> 19.39328 -403.81458 268.25850 3.17847 -313.53171 DYNA INTERN> 63.03580 108.66622 0.00000 37.16367 31.67532 DYNA EXTERN> -160.64989 -476.50397 0.00000 -272.68587 0.00000 DYNA PRESS> 0.00000 209.02114 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 -406.55917 251.12309 -657.68226 304.14173 DYNA PROP> 19.78429 -403.77780 257.50687 2.78137 512.08001 DYNA INTERN> 75.14780 109.72791 0.00000 35.31683 37.22081 DYNA EXTERN> -159.33921 -483.24936 0.00000 -272.50704 0.00000 DYNA PRESS> 0.00000 -341.38667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.06440 244.46812 -650.53251 296.08172 AVER PROP> 20.89976 -403.80977 251.23241 2.25463 260.14677 AVER INTERN> 80.60577 108.87984 0.00000 35.70597 36.66434 AVER EXTERN> -156.10397 -481.61831 0.00000 -274.66616 0.00000 AVER PRESS> 0.00000 -173.43118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 358.00000 0.36379 8.11936 8.32535 9.83357 FLUC PROP> 0.62513 0.11189 7.92506 0.37789 283.18211 FLUC INTERN> 6.25918 7.01616 0.00000 4.04597 4.06222 FLUC EXTERN> 7.05778 8.30043 0.00000 2.46187 0.00000 FLUC PRESS> 0.00000 188.78808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59894610E-04 1.59894610E-04 E AT STEP 0 : -403.88980 -403.88980 CORR. COEFFICIENT : 0.41253917 0.41253917 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55917 251.12309 -657.68226 304.14173 DYNA PROP> 19.78429 -405.59743 257.50687 0.96175 512.08001 DYNA INTERN> 75.14780 109.72791 0.00000 35.31683 37.22081 DYNA EXTERN> -159.33921 -483.24936 0.00000 -272.50704 0.00000 DYNA PRESS> 0.00000 -341.38667 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 -405.89163 246.39084 -652.28247 298.41038 DYNA PROP> 21.54043 -403.70208 253.45172 2.18955 296.47712 DYNA INTERN> 79.55805 113.94387 0.00000 37.58712 36.98763 DYNA EXTERN> -164.58440 -483.57777 0.00000 -272.19697 0.00000 DYNA PRESS> 0.00000 -197.65141 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 -406.74465 254.35948 -661.10413 308.06140 DYNA PROP> 20.19968 -403.66730 260.73071 3.07734 494.91181 DYNA INTERN> 83.90720 112.96915 0.00000 39.38602 30.17352 DYNA EXTERN> -171.11226 -477.24279 0.00000 -279.18497 0.00000 DYNA PRESS> 0.00000 -329.94121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74465 254.35948 -661.10413 308.06140 DYNA PROP> 20.19968 -404.55253 260.73071 2.19212 494.91181 DYNA INTERN> 83.90720 112.96915 0.00000 39.38602 30.17352 DYNA EXTERN> -171.11226 -477.24279 0.00000 -279.18497 0.00000 DYNA PRESS> 0.00000 -329.94121 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 -406.16883 243.76049 -649.92932 295.22469 DYNA PROP> 21.15307 -403.83889 250.61832 2.32994 214.67657 DYNA INTERN> 76.07477 113.45299 0.00000 42.99642 44.96166 DYNA EXTERN> -166.61738 -485.34039 0.00000 -275.45740 0.00000 DYNA PRESS> 0.00000 -143.11772 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 -406.30539 254.92127 -661.22667 308.74180 DYNA PROP> 21.16665 -403.81555 261.71712 2.48985 -285.92174 DYNA INTERN> 77.45238 109.22566 0.00000 30.45383 34.66914 DYNA EXTERN> -149.55645 -489.80181 0.00000 -273.66941 0.00000 DYNA PRESS> 0.00000 190.61449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30539 254.92127 -661.22667 308.74180 DYNA PROP> 21.16665 -405.04650 261.71712 1.25889 -285.92174 DYNA INTERN> 77.45238 109.22566 0.00000 30.45383 34.66914 DYNA EXTERN> -149.55645 -489.80181 0.00000 -273.66941 0.00000 DYNA PRESS> 0.00000 190.61449 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 -406.18500 254.12377 -660.30876 307.77593 DYNA PROP> 20.91440 -403.69627 260.96815 2.48872 290.27910 DYNA INTERN> 80.53779 97.69755 0.00000 38.14668 30.61405 DYNA EXTERN> -156.43846 -479.76306 0.00000 -271.10331 0.00000 DYNA PRESS> 0.00000 -193.51940 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 -406.19783 245.01726 -651.21509 296.74680 DYNA PROP> 20.92588 -403.74545 251.66368 2.45238 496.68911 DYNA INTERN> 81.64449 112.70201 0.00000 39.02873 37.51701 DYNA EXTERN> -167.40167 -479.76771 0.00000 -274.93795 0.00000 DYNA PRESS> 0.00000 -331.12607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19783 245.01726 -651.21509 296.74680 DYNA PROP> 20.92588 -406.32400 251.66368 -0.12618 496.68911 DYNA INTERN> 81.64449 112.70201 0.00000 39.02873 37.51701 DYNA EXTERN> -167.40167 -479.76771 0.00000 -274.93795 0.00000 DYNA PRESS> 0.00000 -331.12607 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 -405.63666 248.29281 -653.92947 300.71390 DYNA PROP> 21.90245 -403.74022 255.63537 1.89644 28.40133 DYNA INTERN> 84.70025 104.02479 0.00000 39.15574 38.44105 DYNA EXTERN> -160.29662 -488.38736 0.00000 -271.56734 0.00000 DYNA PRESS> 0.00000 -18.93422 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 -405.06788 230.77395 -635.84183 279.49636 DYNA PROP> 22.03520 -403.83790 238.62046 1.22998 -175.74840 DYNA INTERN> 88.88786 113.08350 0.00000 35.11053 38.24664 DYNA EXTERN> -137.20031 -501.41346 0.00000 -272.55659 0.00000 DYNA PRESS> 0.00000 117.16560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06788 230.77395 -635.84183 279.49636 DYNA PROP> 22.03520 -402.88995 238.62046 2.17793 -175.74840 DYNA INTERN> 88.88786 113.08350 0.00000 35.11053 38.24664 DYNA EXTERN> -137.20031 -501.41346 0.00000 -272.55659 0.00000 DYNA PRESS> 0.00000 117.16560 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 -406.39348 240.21720 -646.61068 290.93331 DYNA PROP> 20.76177 -403.73684 247.19564 2.65664 36.77233 DYNA INTERN> 72.32444 120.82704 0.00000 41.20863 34.08668 DYNA EXTERN> -153.15654 -485.56419 0.00000 -276.33674 0.00000 DYNA PRESS> 0.00000 -24.51489 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 -405.30261 228.89259 -634.19520 277.21779 DYNA PROP> 22.77569 -403.84274 236.94895 1.45988 -26.80966 DYNA INTERN> 91.76547 122.00018 0.00000 38.05276 28.12613 DYNA EXTERN> -173.32425 -463.86938 0.00000 -276.94612 0.00000 DYNA PRESS> 0.00000 17.87310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.08198 246.16598 -652.24795 298.13804 AVER PROP> 21.20068 -403.76025 253.13028 2.32173 250.38224 AVER INTERN> 81.75143 110.17667 0.00000 37.84896 35.69271 AVER EXTERN> -159.00729 -484.51747 0.00000 -274.19297 0.00000 AVER PRESS> 0.00000 -166.92149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 360.00000 0.39118 8.26382 8.51611 10.00853 FLUC PROP> 0.67224 0.08639 8.02470 0.41648 286.56300 FLUC INTERN> 6.60973 6.93163 0.00000 3.46633 4.32727 FLUC EXTERN> 8.58096 7.37915 0.00000 2.45626 0.00000 FLUC PRESS> 0.00000 191.04200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67977803E-05 -1.67977803E-05 E AT STEP 0 : -403.75184 -403.75184 CORR. COEFFICIENT : -5.61278217E-02 -5.61278217E-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> 180000 360.00000 -405.30261 228.89259 -634.19520 277.21779 DYNA PROP> 22.77569 -399.97373 236.94895 5.32889 -26.80966 DYNA INTERN> 91.76547 122.00018 0.00000 38.05276 28.12613 DYNA EXTERN> -173.32425 -463.86938 0.00000 -276.94612 0.00000 DYNA PRESS> 0.00000 17.87310 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 -406.76514 255.56959 -662.33472 309.52699 DYNA PROP> 20.19917 -403.75119 261.97113 3.01394 405.29081 DYNA INTERN> 84.76614 108.92040 0.00000 30.00513 33.29319 DYNA EXTERN> -162.42848 -477.95018 0.00000 -278.94093 0.00000 DYNA PRESS> 0.00000 -270.19387 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 -405.33806 239.95643 -645.29449 290.61750 DYNA PROP> 22.35845 -403.79614 247.62491 1.54191 178.32945 DYNA INTERN> 88.28506 113.84680 0.00000 25.66422 37.96919 DYNA EXTERN> -163.10678 -474.78365 0.00000 -273.16933 0.00000 DYNA PRESS> 0.00000 -118.88630 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> 180200 360.40000 -405.33806 239.95643 -645.29449 290.61750 DYNA PROP> 22.35845 -404.14916 247.62491 1.18890 178.32945 DYNA INTERN> 88.28506 113.84680 0.00000 25.66422 37.96919 DYNA EXTERN> -163.10678 -474.78365 0.00000 -273.16933 0.00000 DYNA PRESS> 0.00000 -118.88630 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 -406.33521 251.97685 -658.31206 305.17573 DYNA PROP> 21.19489 -403.83581 258.91447 2.49940 672.28693 DYNA INTERN> 84.68982 105.52632 0.00000 32.65755 34.62821 DYNA EXTERN> -164.44504 -477.50565 0.00000 -273.86326 0.00000 DYNA PRESS> 0.00000 -448.19129 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 -406.24486 238.83214 -645.07700 289.25584 DYNA PROP> 21.28334 -403.84220 245.88981 2.40266 248.13390 DYNA INTERN> 85.59368 108.42593 0.00000 37.66721 32.38723 DYNA EXTERN> -158.21246 -476.98387 0.00000 -273.95471 0.00000 DYNA PRESS> 0.00000 -165.42260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24486 238.83214 -645.07700 289.25584 DYNA PROP> 21.28334 -402.10303 245.88981 4.14183 248.13390 DYNA INTERN> 85.59368 108.42593 0.00000 37.66721 32.38723 DYNA EXTERN> -158.21246 -476.98387 0.00000 -273.95471 0.00000 DYNA PRESS> 0.00000 -165.42260 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 -405.51442 229.67934 -635.19376 278.17064 DYNA PROP> 22.21105 -403.85190 237.45353 1.66252 301.13308 DYNA INTERN> 91.53343 115.86187 0.00000 35.25137 33.39984 DYNA EXTERN> -156.39792 -477.48775 0.00000 -277.35461 0.00000 DYNA PRESS> 0.00000 -200.75539 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 -405.98617 238.54921 -644.53538 288.91317 DYNA PROP> 21.48512 -403.82698 245.88192 2.15919 172.76574 DYNA INTERN> 87.96543 101.03330 0.00000 35.49786 43.31056 DYNA EXTERN> -149.12008 -488.07802 0.00000 -275.14443 0.00000 DYNA PRESS> 0.00000 -115.17716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98617 238.54921 -644.53538 288.91317 DYNA PROP> 21.48512 -405.33928 245.88192 0.64689 172.76574 DYNA INTERN> 87.96543 101.03330 0.00000 35.49786 43.31056 DYNA EXTERN> -149.12008 -488.07802 0.00000 -275.14443 0.00000 DYNA PRESS> 0.00000 -115.17716 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 -406.26672 248.60436 -654.87108 301.09122 DYNA PROP> 21.47495 -403.75340 255.47015 2.51331 -119.90928 DYNA INTERN> 81.45744 95.72322 0.00000 30.89054 38.66022 DYNA EXTERN> -154.28344 -469.69218 0.00000 -277.62688 0.00000 DYNA PRESS> 0.00000 79.93952 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 -405.75855 239.34677 -645.10532 289.87912 DYNA PROP> 21.73284 -403.55992 246.49297 2.19863 404.01883 DYNA INTERN> 81.74939 109.42369 0.00000 35.09486 32.95485 DYNA EXTERN> -153.98113 -475.08650 0.00000 -275.26049 0.00000 DYNA PRESS> 0.00000 -269.34588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.75855 239.34677 -645.10532 289.87912 DYNA PROP> 21.73284 -400.76352 246.49297 4.99503 404.01883 DYNA INTERN> 81.74939 109.42369 0.00000 35.09486 32.95485 DYNA EXTERN> -153.98113 -475.08650 0.00000 -275.26049 0.00000 DYNA PRESS> 0.00000 -269.34588 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 -406.53793 253.87868 -660.41661 307.47909 DYNA PROP> 20.76738 -403.54534 260.46931 2.99259 292.30361 DYNA INTERN> 76.01192 104.16435 0.00000 38.25480 34.54628 DYNA EXTERN> -162.86298 -480.46404 0.00000 -270.06695 0.00000 DYNA PRESS> 0.00000 -194.86908 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 -406.20951 245.45060 -651.66011 297.27163 DYNA PROP> 21.68613 -403.73064 252.41966 2.47887 453.18577 DYNA INTERN> 85.77155 102.77571 0.00000 39.55967 30.09058 DYNA EXTERN> -166.59413 -469.12457 0.00000 -274.13892 0.00000 DYNA PRESS> 0.00000 -302.12384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.09492 244.23933 -650.33425 295.80462 AVER PROP> 21.35383 -403.74232 251.29697 2.35260 260.74593 AVER INTERN> 84.03498 106.99939 0.00000 35.50961 34.40029 AVER EXTERN> -157.54459 -479.02768 0.00000 -274.70624 0.00000 AVER PRESS> 0.00000 -173.83062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 362.00000 0.40706 9.07702 9.34546 10.99341 FLUC PROP> 0.65885 0.10250 8.81300 0.43143 264.18667 FLUC INTERN> 6.72550 6.90504 0.00000 4.01485 3.90150 FLUC EXTERN> 7.09409 5.97345 0.00000 2.42974 0.00000 FLUC PRESS> 0.00000 176.12445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98889973E-04 1.98889973E-04 E AT STEP 0 : -403.84186 -403.84186 CORR. COEFFICIENT : 0.56013146 0.56013146 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20951 245.45060 -651.66011 297.27163 DYNA PROP> 21.68613 -403.07363 252.41966 3.13588 453.18577 DYNA INTERN> 85.77155 102.77571 0.00000 39.55967 30.09058 DYNA EXTERN> -166.59413 -469.12457 0.00000 -274.13892 0.00000 DYNA PRESS> 0.00000 -302.12384 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 -406.07528 248.48070 -654.55598 300.94146 DYNA PROP> 22.03180 -403.63826 255.71025 2.43702 154.92591 DYNA INTERN> 90.73792 99.47536 0.00000 32.72699 35.99492 DYNA EXTERN> -149.43240 -494.82777 0.00000 -269.23100 0.00000 DYNA PRESS> 0.00000 -103.28394 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 -406.62121 273.07878 -679.69999 330.73283 DYNA PROP> 20.91748 -403.73401 279.83991 2.88721 317.85763 DYNA INTERN> 82.91364 86.58967 0.00000 32.83784 31.16839 DYNA EXTERN> -156.23311 -486.24348 0.00000 -270.73294 0.00000 DYNA PRESS> 0.00000 -211.90509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62121 273.07878 -679.69999 330.73283 DYNA PROP> 20.91748 -404.96088 279.83991 1.66033 317.85763 DYNA INTERN> 82.91364 86.58967 0.00000 32.83784 31.16839 DYNA EXTERN> -156.23311 -486.24348 0.00000 -270.73294 0.00000 DYNA PRESS> 0.00000 -211.90509 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 -405.91689 235.83818 -641.75507 285.62977 DYNA PROP> 22.40506 -403.78405 243.30047 2.13284 409.52467 DYNA INTERN> 96.35934 108.18074 0.00000 34.37869 32.70391 DYNA EXTERN> -158.70181 -480.25264 0.00000 -274.42331 0.00000 DYNA PRESS> 0.00000 -273.01645 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 -405.79655 252.48097 -658.27752 305.78629 DYNA PROP> 22.17455 -403.70794 260.12586 2.08861 131.77807 DYNA INTERN> 86.55349 107.61660 0.00000 36.25662 30.47759 DYNA EXTERN> -162.70807 -482.81226 0.00000 -273.66150 0.00000 DYNA PRESS> 0.00000 -87.85205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79655 252.48097 -658.27752 305.78629 DYNA PROP> 22.17455 -403.57416 260.12586 2.22239 131.77807 DYNA INTERN> 86.55349 107.61660 0.00000 36.25662 30.47759 DYNA EXTERN> -162.70807 -482.81226 0.00000 -273.66150 0.00000 DYNA PRESS> 0.00000 -87.85205 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 -406.31274 250.11709 -656.42983 302.92334 DYNA PROP> 22.29171 -403.54406 257.26864 2.76868 418.91124 DYNA INTERN> 91.71973 99.45910 0.00000 30.35238 34.33749 DYNA EXTERN> -154.51909 -484.74593 0.00000 -273.03352 0.00000 DYNA PRESS> 0.00000 -279.27416 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 -405.95792 234.55521 -640.51312 284.07593 DYNA PROP> 22.54050 -403.66155 241.96763 2.29636 313.90229 DYNA INTERN> 91.88544 94.97194 0.00000 34.93631 35.27869 DYNA EXTERN> -147.51877 -480.39192 0.00000 -269.67482 0.00000 DYNA PRESS> 0.00000 -209.26819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95792 234.55521 -640.51312 284.07593 DYNA PROP> 22.54050 -404.41126 241.96763 1.54666 313.90229 DYNA INTERN> 91.88544 94.97194 0.00000 34.93631 35.27869 DYNA EXTERN> -147.51877 -480.39192 0.00000 -269.67482 0.00000 DYNA PRESS> 0.00000 -209.26819 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 -406.09815 243.99726 -650.09541 295.51145 DYNA PROP> 21.73932 -403.71785 251.18073 2.38030 185.71809 DYNA INTERN> 81.11747 104.56488 0.00000 36.17399 33.80108 DYNA EXTERN> -159.12782 -475.80710 0.00000 -270.81791 0.00000 DYNA PRESS> 0.00000 -123.81206 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 -406.66392 251.85978 -658.52370 305.03395 DYNA PROP> 20.87730 -403.66223 258.60532 3.00170 388.21237 DYNA INTERN> 74.98796 115.28407 0.00000 32.00832 35.87898 DYNA EXTERN> -158.39713 -483.45653 0.00000 -274.82937 0.00000 DYNA PRESS> 0.00000 -258.80825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66392 251.85978 -658.52370 305.03395 DYNA PROP> 20.87730 -406.27380 258.60532 0.39012 388.21237 DYNA INTERN> 74.98796 115.28407 0.00000 32.00832 35.87898 DYNA EXTERN> -158.39713 -483.45653 0.00000 -274.82937 0.00000 DYNA PRESS> 0.00000 -258.80825 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 -406.12393 252.04205 -658.16598 305.25471 DYNA PROP> 22.04679 -403.78511 259.42300 2.33882 565.33911 DYNA INTERN> 82.20314 117.02809 0.00000 34.18480 31.45871 DYNA EXTERN> -163.91534 -484.20564 0.00000 -274.91975 0.00000 DYNA PRESS> 0.00000 -376.89274 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 -405.72061 244.14966 -649.87027 295.69602 DYNA PROP> 22.33330 -403.67331 251.83127 2.04730 103.71667 DYNA INTERN> 85.58851 108.92219 0.00000 29.97022 34.13850 DYNA EXTERN> -161.35156 -476.00134 0.00000 -271.13680 0.00000 DYNA PRESS> 0.00000 -69.14444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.12440 246.46851 -652.59291 298.50444 AVER PROP> 21.76557 -403.70403 253.73206 2.42037 252.97887 AVER INTERN> 84.83176 106.85818 0.00000 34.01836 34.55177 AVER EXTERN> -159.26921 -480.86193 0.00000 -272.72183 0.00000 AVER PRESS> 0.00000 -168.65258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 364.00000 0.36728 8.48998 8.72322 10.28243 FLUC PROP> 0.62145 0.08361 8.26415 0.39450 250.61325 FLUC INTERN> 6.50476 6.63658 0.00000 4.36970 3.93505 FLUC EXTERN> 6.38034 6.34639 0.00000 1.94786 0.00000 FLUC PRESS> 0.00000 167.07550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.15387757E-05 7.15387757E-05 E AT STEP 0 : -403.73984 -403.73984 CORR. COEFFICIENT : 0.24700854 0.24700854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.72061 244.14966 -649.87027 295.69602 DYNA PROP> 22.33330 -403.58938 251.83127 2.13123 103.71667 DYNA INTERN> 85.58851 108.92219 0.00000 29.97022 34.13850 DYNA EXTERN> -161.35156 -476.00134 0.00000 -271.13680 0.00000 DYNA PRESS> 0.00000 -69.14444 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 -405.55494 226.75928 -632.31422 274.63408 DYNA PROP> 22.29059 -403.73060 234.53517 1.82434 -62.78487 DYNA INTERN> 83.79619 108.82358 0.00000 36.74516 38.81174 DYNA EXTERN> -155.90063 -471.79750 0.00000 -272.79275 0.00000 DYNA PRESS> 0.00000 41.85658 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 -406.42804 244.70619 -651.13423 296.37005 DYNA PROP> 21.61018 -403.86304 251.81701 2.56500 336.50128 DYNA INTERN> 87.06404 98.46355 0.00000 30.44077 32.90549 DYNA EXTERN> -147.47123 -476.66421 0.00000 -275.87265 0.00000 DYNA PRESS> 0.00000 -224.33418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.42804 244.70619 -651.13423 296.37005 DYNA PROP> 21.61018 -405.55182 251.81701 0.87621 336.50128 DYNA INTERN> 87.06404 98.46355 0.00000 30.44077 32.90549 DYNA EXTERN> -147.47123 -476.66421 0.00000 -275.87265 0.00000 DYNA PRESS> 0.00000 -224.33418 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 -405.75983 248.59616 -654.35598 301.08129 DYNA PROP> 21.91005 -403.89193 256.28267 1.86789 239.01365 DYNA INTERN> 89.14205 110.11023 0.00000 34.38382 28.80477 DYNA EXTERN> -158.78679 -484.65203 0.00000 -273.35804 0.00000 DYNA PRESS> 0.00000 -159.34243 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 -405.38162 238.80635 -644.18797 289.22460 DYNA PROP> 23.18440 -403.76593 246.97361 1.61569 150.80332 DYNA INTERN> 101.86804 102.25201 0.00000 32.19337 30.68970 DYNA EXTERN> -158.52412 -483.16941 0.00000 -269.49757 0.00000 DYNA PRESS> 0.00000 -100.53555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.38162 238.80635 -644.18797 289.22460 DYNA PROP> 23.18440 -401.20286 246.97361 4.17876 150.80332 DYNA INTERN> 101.86804 102.25201 0.00000 32.19337 30.68970 DYNA EXTERN> -158.52412 -483.16941 0.00000 -269.49757 0.00000 DYNA PRESS> 0.00000 -100.53555 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 -405.73272 242.24405 -647.97677 293.38809 DYNA PROP> 22.73742 -403.75349 250.05722 1.97923 200.67603 DYNA INTERN> 87.43213 102.99652 0.00000 34.82783 34.32826 DYNA EXTERN> -148.09544 -490.28278 0.00000 -269.18329 0.00000 DYNA PRESS> 0.00000 -133.78402 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 -406.23772 246.28645 -652.52417 298.28395 DYNA PROP> 21.58265 -403.80248 253.72236 2.43525 476.41350 DYNA INTERN> 79.32719 109.57697 0.00000 37.05856 31.70959 DYNA EXTERN> -142.92118 -493.86969 0.00000 -273.40561 0.00000 DYNA PRESS> 0.00000 -317.60900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23772 246.28645 -652.52417 298.28395 DYNA PROP> 21.58265 -403.35257 253.72236 2.88515 476.41350 DYNA INTERN> 79.32719 109.57697 0.00000 37.05856 31.70959 DYNA EXTERN> -142.92118 -493.86969 0.00000 -273.40561 0.00000 DYNA PRESS> 0.00000 -317.60900 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 -405.83979 244.88544 -650.72523 296.58714 DYNA PROP> 22.39264 -403.84178 252.68372 1.99801 205.57835 DYNA INTERN> 75.89277 121.57217 0.00000 28.38792 36.36155 DYNA EXTERN> -157.64769 -483.16292 0.00000 -272.12902 0.00000 DYNA PRESS> 0.00000 -137.05223 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 -406.46771 245.23376 -651.70147 297.00900 DYNA PROP> 20.80497 -403.77356 252.21110 2.69415 263.73324 DYNA INTERN> 80.69635 113.29769 0.00000 29.58913 36.56815 DYNA EXTERN> -159.43298 -480.58279 0.00000 -271.83702 0.00000 DYNA PRESS> 0.00000 -175.82216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.46771 245.23376 -651.70147 297.00900 DYNA PROP> 20.80497 -404.38938 252.21110 2.07832 263.73324 DYNA INTERN> 80.69635 113.29769 0.00000 29.58913 36.56815 DYNA EXTERN> -159.43298 -480.58279 0.00000 -271.83702 0.00000 DYNA PRESS> 0.00000 -175.82216 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 -405.78797 245.93325 -651.72122 297.85617 DYNA PROP> 21.39956 -403.58475 253.61888 2.20322 -83.20796 DYNA INTERN> 75.46076 121.46416 0.00000 39.92118 33.95202 DYNA EXTERN> -160.25240 -494.81110 0.00000 -267.45584 0.00000 DYNA PRESS> 0.00000 55.47198 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 -405.92095 249.63504 -655.55599 302.33951 DYNA PROP> 21.66215 -403.63184 257.25383 2.28911 212.80196 DYNA INTERN> 87.48831 102.53340 0.00000 31.19144 35.68564 DYNA EXTERN> -171.02768 -472.78214 0.00000 -268.64495 0.00000 DYNA PRESS> 0.00000 -141.86798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.17573 245.30889 -651.48461 297.09999 AVER PROP> 21.68556 -403.73292 252.63786 2.44281 247.80049 AVER INTERN> 84.35825 107.09974 0.00000 32.64102 35.58188 AVER EXTERN> -158.47902 -480.83759 0.00000 -271.84891 0.00000 AVER PRESS> 0.00000 -165.20033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 366.00000 0.41089 8.47830 8.72608 10.26830 FLUC PROP> 0.67941 0.10591 8.23775 0.43875 227.74150 FLUC INTERN> 6.32333 7.06512 0.00000 4.08843 3.89441 FLUC EXTERN> 6.70408 8.31038 0.00000 2.67277 0.00000 FLUC PRESS> 0.00000 151.82767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.73340967E-05 9.73340967E-05 E AT STEP 0 : -403.78163 -403.78163 CORR. COEFFICIENT : 0.26529711 0.26529711 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92095 249.63504 -655.55599 302.33951 DYNA PROP> 21.66215 -404.60964 257.25383 1.31131 212.80196 DYNA INTERN> 87.48831 102.53340 0.00000 31.19144 35.68564 DYNA EXTERN> -171.02768 -472.78214 0.00000 -268.64495 0.00000 DYNA PRESS> 0.00000 -141.86798 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 -405.94914 240.42195 -646.37109 291.18130 DYNA PROP> 21.90092 -403.52543 247.76042 2.42372 231.07171 DYNA INTERN> 95.44713 111.51841 0.00000 35.45777 31.36922 DYNA EXTERN> -159.40030 -493.43884 0.00000 -267.32448 0.00000 DYNA PRESS> 0.00000 -154.04781 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 -405.57416 234.55626 -640.13042 284.07721 DYNA PROP> 23.00327 -403.69976 242.37515 1.87440 503.81147 DYNA INTERN> 99.54969 94.97855 0.00000 39.90777 32.58458 DYNA EXTERN> -154.23964 -483.12269 0.00000 -269.78868 0.00000 DYNA PRESS> 0.00000 -335.87432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57416 234.55626 -640.13042 284.07721 DYNA PROP> 23.00327 -401.27873 242.37515 4.29543 503.81147 DYNA INTERN> 99.54969 94.97855 0.00000 39.90777 32.58458 DYNA EXTERN> -154.23964 -483.12269 0.00000 -269.78868 0.00000 DYNA PRESS> 0.00000 -335.87432 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 -406.49580 269.00656 -675.50236 325.80086 DYNA PROP> 20.88728 -403.56564 275.69271 2.93016 418.77984 DYNA INTERN> 79.11894 105.45304 0.00000 27.87966 29.06952 DYNA EXTERN> -163.97550 -481.87573 0.00000 -271.17229 0.00000 DYNA PRESS> 0.00000 -279.18656 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 -405.60038 237.81600 -643.41638 288.02516 DYNA PROP> 22.11220 -403.79829 245.38074 1.80209 412.98523 DYNA INTERN> 91.88923 106.80118 0.00000 33.21382 35.54822 DYNA EXTERN> -164.01150 -474.73431 0.00000 -272.12301 0.00000 DYNA PRESS> 0.00000 -275.32349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.60038 237.81600 -643.41638 288.02516 DYNA PROP> 22.11220 -404.25711 245.38074 1.34327 412.98523 DYNA INTERN> 91.88923 106.80118 0.00000 33.21382 35.54822 DYNA EXTERN> -164.01150 -474.73431 0.00000 -272.12301 0.00000 DYNA PRESS> 0.00000 -275.32349 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 -405.63607 243.47853 -649.11460 294.88320 DYNA PROP> 21.51580 -403.75504 250.87421 1.88103 257.14991 DYNA INTERN> 86.73322 115.93021 0.00000 32.28988 31.10054 DYNA EXTERN> -161.75930 -485.04521 0.00000 -268.36394 0.00000 DYNA PRESS> 0.00000 -171.43327 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 -405.77396 240.84153 -646.61549 291.68946 DYNA PROP> 21.50013 -403.76661 248.12715 2.00736 -58.54622 DYNA INTERN> 71.22576 126.70289 0.00000 33.05925 41.65860 DYNA EXTERN> -168.18152 -479.11685 0.00000 -271.96361 0.00000 DYNA PRESS> 0.00000 39.03082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99283 OLD TEMPERATURE - 291.6895 NEW TEMPERATURE - 287.5194 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.3934953 VELOCITY : -9.41369268E-15 3.96580655E-14 -4.72506452E-03 ANGULAR MOMENTUM : -550.76969 -166.16083 -5.56717600E-10 KINETIC ENERGY : 3.92625313E-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> 183600 367.20000 -409.51831 237.09719 -646.61549 287.15459 DYNA PROP> 21.50013 -407.09123 244.38158 2.42708 -59.02185 DYNA INTERN> 71.22576 126.70289 0.00000 33.05925 41.65860 DYNA EXTERN> -168.18152 -479.11685 0.00000 -271.96361 0.00000 DYNA PRESS> 0.00000 39.34790 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 -409.84802 251.26679 -661.11481 304.31577 DYNA PROP> 20.59484 -407.44632 258.09944 2.40169 174.47078 DYNA INTERN> 77.70774 102.55758 0.00000 35.74632 35.43228 DYNA EXTERN> -167.81787 -477.85638 0.00000 -266.88447 0.00000 DYNA PRESS> 0.00000 -116.31386 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 -409.22619 243.80732 -653.03350 295.28141 DYNA PROP> 21.63664 -407.50888 251.18360 1.71731 152.11832 DYNA INTERN> 80.01924 110.55303 0.00000 38.69219 33.49632 DYNA EXTERN> -167.65588 -477.66504 0.00000 -270.47336 0.00000 DYNA PRESS> 0.00000 -101.41222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.22619 243.80732 -653.03350 295.28141 DYNA PROP> 21.63664 -405.26321 251.18360 3.96297 152.11832 DYNA INTERN> 80.01924 110.55303 0.00000 38.69219 33.49632 DYNA EXTERN> -167.65588 -477.66504 0.00000 -270.47336 0.00000 DYNA PRESS> 0.00000 -101.41222 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 -410.08604 239.94353 -650.02957 290.60187 DYNA PROP> 20.46915 -407.47551 246.37358 2.61053 120.37340 DYNA INTERN> 74.22002 107.50442 0.00000 39.92791 35.74870 DYNA EXTERN> -151.69905 -485.66695 0.00000 -270.06463 0.00000 DYNA PRESS> 0.00000 -80.24894 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 -409.79626 257.33922 -667.13548 311.67024 DYNA PROP> 20.93964 -407.46723 264.21962 2.32903 73.55367 DYNA INTERN> 81.72644 98.26988 0.00000 39.51343 28.33735 DYNA EXTERN> -161.60542 -482.45393 0.00000 -270.92325 0.00000 DYNA PRESS> 0.00000 -49.03578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.53396 247.25258 -654.78654 299.45405 AVER PROP> 21.22331 -405.17817 254.31835 2.35579 255.59157 AVER INTERN> 82.62192 108.52570 0.00000 33.51496 35.55113 AVER EXTERN> -161.78320 -482.70212 0.00000 -270.51492 0.00000 AVER PRESS> 0.00000 -170.39438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 368.00000 1.85901 8.72709 8.88486 10.56961 FLUC PROP> 0.71875 1.86131 8.52412 0.44297 305.62480 FLUC INTERN> 6.56128 7.90851 0.00000 4.01085 4.16517 FLUC EXTERN> 7.28316 5.93683 0.00000 2.11073 0.00000 FLUC PRESS> 0.00000 203.74987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.53096259E-03 -5.53096259E-03 E AT STEP 0 : -402.40993 -402.40993 CORR. COEFFICIENT : -0.85781086 -0.85781086 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79626 257.33922 -667.13548 311.67024 DYNA PROP> 20.93964 -408.00921 264.21962 1.78705 73.55367 DYNA INTERN> 81.72644 98.26988 0.00000 39.51343 28.33735 DYNA EXTERN> -161.60542 -482.45393 0.00000 -270.92325 0.00000 DYNA PRESS> 0.00000 -49.03578 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 -409.99631 248.39206 -658.38837 300.83411 DYNA PROP> 20.74017 -407.50117 255.20503 2.49513 398.90887 DYNA INTERN> 76.25573 102.17225 0.00000 39.06421 40.18380 DYNA EXTERN> -166.05185 -476.91467 0.00000 -273.09783 0.00000 DYNA PRESS> 0.00000 -265.93924 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 -410.23299 244.83988 -655.07287 296.53196 DYNA PROP> 20.73864 -407.62732 251.44609 2.60567 312.56244 DYNA INTERN> 82.72451 104.05022 0.00000 38.45258 33.44832 DYNA EXTERN> -159.77259 -477.48149 0.00000 -276.49442 0.00000 DYNA PRESS> 0.00000 -208.37496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23299 244.83988 -655.07287 296.53196 DYNA PROP> 20.73864 -410.20116 251.44609 0.03184 312.56244 DYNA INTERN> 82.72451 104.05022 0.00000 38.45258 33.44832 DYNA EXTERN> -159.77259 -477.48149 0.00000 -276.49442 0.00000 DYNA PRESS> 0.00000 -208.37496 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 -410.06922 241.25884 -651.32806 292.19488 DYNA PROP> 21.28188 -407.52860 248.15230 2.54062 -28.84940 DYNA INTERN> 93.59504 95.32336 0.00000 46.62660 34.53740 DYNA EXTERN> -159.59975 -486.43551 0.00000 -275.37520 0.00000 DYNA PRESS> 0.00000 19.23294 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 -410.05548 242.10437 -652.15985 293.21892 DYNA PROP> 21.16444 -407.61608 248.99177 2.43939 308.03699 DYNA INTERN> 82.11539 103.41153 0.00000 39.16422 38.43327 DYNA EXTERN> -163.50841 -477.22457 0.00000 -274.55127 0.00000 DYNA PRESS> 0.00000 -205.35799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.05548 242.10437 -652.15985 293.21892 DYNA PROP> 21.16444 -407.90532 248.99177 2.15015 308.03699 DYNA INTERN> 82.11539 103.41153 0.00000 39.16422 38.43327 DYNA EXTERN> -163.50841 -477.22457 0.00000 -274.55127 0.00000 DYNA PRESS> 0.00000 -205.35799 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 -410.26453 266.42374 -676.68826 322.67274 DYNA PROP> 20.19614 -407.53511 272.94451 2.72941 370.90589 DYNA INTERN> 75.25485 87.87814 0.00000 38.92164 38.07235 DYNA EXTERN> -162.25259 -484.91645 0.00000 -269.64621 0.00000 DYNA PRESS> 0.00000 -247.27059 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 -409.67154 239.93356 -649.60509 290.58979 DYNA PROP> 21.17621 -407.51052 247.01877 2.16102 142.41254 DYNA INTERN> 80.94340 122.24133 0.00000 31.43628 33.51120 DYNA EXTERN> -165.52117 -477.76576 0.00000 -274.45037 0.00000 DYNA PRESS> 0.00000 -94.94169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.67154 239.93356 -649.60509 290.58979 DYNA PROP> 21.17621 -407.77383 247.01877 1.89770 142.41254 DYNA INTERN> 80.94340 122.24133 0.00000 31.43628 33.51120 DYNA EXTERN> -165.52117 -477.76576 0.00000 -274.45037 0.00000 DYNA PRESS> 0.00000 -94.94169 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 -409.97762 249.52189 -659.49951 302.20247 DYNA PROP> 20.59113 -407.28166 256.13366 2.69596 302.98332 DYNA INTERN> 82.61702 96.15561 0.00000 37.81512 31.72749 DYNA EXTERN> -156.89810 -482.55276 0.00000 -268.36388 0.00000 DYNA PRESS> 0.00000 -201.98888 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 -409.62124 247.86635 -657.48760 300.19741 DYNA PROP> 21.62575 -407.44288 255.02404 2.17836 651.37665 DYNA INTERN> 90.15655 101.65660 0.00000 38.40909 29.25673 DYNA EXTERN> -159.75399 -481.62207 0.00000 -275.59051 0.00000 DYNA PRESS> 0.00000 -434.25110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62124 247.86635 -657.48760 300.19741 DYNA PROP> 21.62575 -404.43684 255.02404 5.18441 651.37665 DYNA INTERN> 90.15655 101.65660 0.00000 38.40909 29.25673 DYNA EXTERN> -159.75399 -481.62207 0.00000 -275.59051 0.00000 DYNA PRESS> 0.00000 -434.25110 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 -410.53631 259.64807 -670.18437 314.46655 DYNA PROP> 20.17047 -407.25519 265.87602 3.28112 -143.86713 DYNA INTERN> 66.09483 112.69468 0.00000 37.08335 36.59668 DYNA EXTERN> -174.75999 -475.65148 0.00000 -272.24244 0.00000 DYNA PRESS> 0.00000 95.91142 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 -410.00325 243.11462 -653.11787 294.44246 DYNA PROP> 21.12952 -407.35810 249.93941 2.64515 -36.84397 DYNA INTERN> 77.17594 109.08836 0.00000 33.01538 33.04159 DYNA EXTERN> -164.13229 -470.16486 0.00000 -271.14198 0.00000 DYNA PRESS> 0.00000 24.56264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.80263 245.49189 -655.29452 297.32163 AVER PROP> 21.20362 -407.46713 252.49842 2.33550 249.51458 AVER INTERN> 81.72887 106.11278 0.00000 36.01296 36.41690 AVER EXTERN> -161.24425 -481.38297 0.00000 -272.93880 0.00000 AVER PRESS> 0.00000 -166.34305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 370.00000 0.32487 7.94549 8.13550 9.62299 FLUC PROP> 0.51457 0.10274 7.74831 0.33879 283.54595 FLUC INTERN> 6.28734 6.63460 0.00000 4.46021 3.99377 FLUC EXTERN> 5.30352 5.48297 0.00000 2.59583 0.00000 FLUC PRESS> 0.00000 189.03063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.32463788E-04 2.32463788E-04 E AT STEP 0 : -407.58348 -407.58348 CORR. COEFFICIENT : 0.65314559 0.65314559 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00325 243.11462 -653.11787 294.44246 DYNA PROP> 21.12952 -408.53348 249.93941 1.46977 -36.84397 DYNA INTERN> 77.17594 109.08836 0.00000 33.01538 33.04159 DYNA EXTERN> -164.13229 -470.16486 0.00000 -271.14198 0.00000 DYNA PRESS> 0.00000 24.56264 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 -409.30217 235.22626 -644.52843 284.88866 DYNA PROP> 22.08620 -407.38272 242.90212 1.91946 426.01227 DYNA INTERN> 84.35114 108.25410 0.00000 33.22128 44.54762 DYNA EXTERN> -161.58012 -481.89805 0.00000 -271.42440 0.00000 DYNA PRESS> 0.00000 -284.00818 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 -410.07886 249.51547 -659.59434 302.19470 DYNA PROP> 20.94921 -407.35865 256.48787 2.72021 39.73927 DYNA INTERN> 82.79949 100.57827 0.00000 32.72104 30.73819 DYNA EXTERN> -153.25682 -484.04343 0.00000 -269.13108 0.00000 DYNA PRESS> 0.00000 -26.49285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.07886 249.51547 -659.59434 302.19470 DYNA PROP> 20.94921 -408.70476 256.48787 1.37410 39.73927 DYNA INTERN> 82.79949 100.57827 0.00000 32.72104 30.73819 DYNA EXTERN> -153.25682 -484.04343 0.00000 -269.13108 0.00000 DYNA PRESS> 0.00000 -26.49285 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 -409.11609 230.84874 -639.96483 279.58693 DYNA PROP> 22.74802 -407.50559 238.64880 1.61050 345.17717 DYNA INTERN> 83.89863 116.67292 0.00000 36.92995 36.33058 DYNA EXTERN> -162.84298 -476.95234 0.00000 -274.00159 0.00000 DYNA PRESS> 0.00000 -230.11811 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 -409.78220 246.40770 -656.18990 298.43079 DYNA PROP> 21.35120 -407.47307 253.52074 2.30913 217.60923 DYNA INTERN> 78.10431 107.53200 0.00000 34.68652 40.31209 DYNA EXTERN> -153.41055 -494.54253 0.00000 -268.87173 0.00000 DYNA PRESS> 0.00000 -145.07282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.78220 246.40770 -656.18990 298.43079 DYNA PROP> 21.35120 -408.65663 253.52074 1.12557 217.60923 DYNA INTERN> 78.10431 107.53200 0.00000 34.68652 40.31209 DYNA EXTERN> -153.41055 -494.54253 0.00000 -268.87173 0.00000 DYNA PRESS> 0.00000 -145.07282 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 -409.63315 250.75750 -660.39065 303.69895 DYNA PROP> 21.50571 -407.41793 257.98348 2.21522 -85.23264 DYNA INTERN> 72.41993 113.35344 0.00000 30.05685 33.60830 DYNA EXTERN> -170.60218 -467.26387 0.00000 -271.96312 0.00000 DYNA PRESS> 0.00000 56.82176 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 -409.78995 242.54603 -652.33598 293.75383 DYNA PROP> 22.31611 -407.49504 249.81916 2.29490 21.90212 DYNA INTERN> 93.66054 108.49176 0.00000 33.41963 34.63848 DYNA EXTERN> -166.91927 -487.66392 0.00000 -267.96320 0.00000 DYNA PRESS> 0.00000 -14.60141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.78995 242.54603 -652.33598 293.75383 DYNA PROP> 22.31611 -408.40150 249.81916 1.38845 21.90212 DYNA INTERN> 93.66054 108.49176 0.00000 33.41963 34.63848 DYNA EXTERN> -166.91927 -487.66392 0.00000 -267.96320 0.00000 DYNA PRESS> 0.00000 -14.60141 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 -409.83510 245.12392 -654.95902 296.87598 DYNA PROP> 21.81443 -407.44749 252.36918 2.38761 277.62341 DYNA INTERN> 80.74744 111.01973 0.00000 33.29131 33.41241 DYNA EXTERN> -151.66520 -491.50759 0.00000 -270.25713 0.00000 DYNA PRESS> 0.00000 -185.08227 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 -409.40090 243.48357 -652.88447 294.88931 DYNA PROP> 22.25010 -407.42982 250.89491 1.97107 35.39231 DYNA INTERN> 90.27779 104.61594 0.00000 38.00950 30.14842 DYNA EXTERN> -159.15819 -489.81809 0.00000 -266.95983 0.00000 DYNA PRESS> 0.00000 -23.59487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.40090 243.48357 -652.88447 294.88931 DYNA PROP> 22.25010 -409.23776 250.89491 0.16313 35.39231 DYNA INTERN> 90.27779 104.61594 0.00000 38.00950 30.14842 DYNA EXTERN> -159.15819 -489.81809 0.00000 -266.95983 0.00000 DYNA PRESS> 0.00000 -23.59487 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 -409.56462 239.38540 -648.95001 289.92590 DYNA PROP> 21.78209 -407.15974 246.53921 2.40487 284.98328 DYNA INTERN> 87.93630 103.16657 0.00000 34.84354 35.01150 DYNA EXTERN> -148.41327 -494.88527 0.00000 -266.60938 0.00000 DYNA PRESS> 0.00000 -189.98885 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 -409.96938 254.09695 -664.06633 307.74344 DYNA PROP> 21.71239 -407.45874 261.11450 2.51064 120.59160 DYNA INTERN> 81.09866 106.27892 0.00000 34.67396 32.02467 DYNA EXTERN> -158.14394 -490.28277 0.00000 -269.71583 0.00000 DYNA PRESS> 0.00000 -80.39440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.76346 244.51701 -654.28047 296.14093 AVER PROP> 21.51993 -407.37615 251.67870 2.38731 248.71831 AVER INTERN> 85.23714 108.02229 0.00000 32.92710 35.00672 AVER EXTERN> -162.36581 -482.91489 0.00000 -270.19302 0.00000 AVER PRESS> 0.00000 -165.81221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 372.00000 0.42650 9.08195 9.34706 10.99939 FLUC PROP> 0.69849 0.09666 8.81723 0.45784 242.37428 FLUC INTERN> 6.46117 6.83227 0.00000 3.63674 4.12317 FLUC EXTERN> 6.44752 7.76075 0.00000 2.09550 0.00000 FLUC PRESS> 0.00000 161.58285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.16583302E-05 3.16583302E-05 E AT STEP 0 : -407.39200 -407.39200 CORR. COEFFICIENT : 9.45489366E-02 9.45489366E-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> 186000 372.00000 -409.96938 254.09695 -664.06633 307.74344 DYNA PROP> 21.71239 -407.97631 261.11450 1.99307 120.59160 DYNA INTERN> 81.09866 106.27892 0.00000 34.67396 32.02467 DYNA EXTERN> -158.14394 -490.28277 0.00000 -269.71583 0.00000 DYNA PRESS> 0.00000 -80.39440 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 -409.49628 244.41811 -653.91439 296.02115 DYNA PROP> 21.74433 -407.36664 251.66617 2.12963 317.66346 DYNA INTERN> 83.96697 110.19102 0.00000 36.52960 32.15162 DYNA EXTERN> -158.10110 -484.90591 0.00000 -273.74660 0.00000 DYNA PRESS> 0.00000 -211.77564 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 -410.15528 249.75373 -659.90901 302.48326 DYNA PROP> 21.47646 -407.52961 256.77118 2.62567 -213.39558 DYNA INTERN> 82.40860 95.03501 0.00000 32.33838 44.72069 DYNA EXTERN> -160.92003 -479.85988 0.00000 -273.63177 0.00000 DYNA PRESS> 0.00000 142.26372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.15528 249.75373 -659.90901 302.48326 DYNA PROP> 21.47646 -409.17065 256.77118 0.98463 -213.39558 DYNA INTERN> 82.40860 95.03501 0.00000 32.33838 44.72069 DYNA EXTERN> -160.92003 -479.85988 0.00000 -273.63177 0.00000 DYNA PRESS> 0.00000 142.26372 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 -409.59755 243.82688 -653.42443 295.30509 DYNA PROP> 21.83070 -407.44773 251.13615 2.14982 304.22807 DYNA INTERN> 76.27502 112.84910 0.00000 34.14105 37.21183 DYNA EXTERN> -170.75385 -471.37451 0.00000 -271.77307 0.00000 DYNA PRESS> 0.00000 -202.81872 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 -409.90276 258.22505 -668.12781 312.74310 DYNA PROP> 21.29846 -407.30639 265.15548 2.59637 301.08985 DYNA INTERN> 89.07089 97.87385 0.00000 32.12095 28.83966 DYNA EXTERN> -160.98226 -485.41184 0.00000 -269.63906 0.00000 DYNA PRESS> 0.00000 -200.72656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90276 258.22505 -668.12781 312.74310 DYNA PROP> 21.29846 -405.65724 265.15548 4.24552 301.08985 DYNA INTERN> 89.07089 97.87385 0.00000 32.12095 28.83966 DYNA EXTERN> -160.98226 -485.41184 0.00000 -269.63906 0.00000 DYNA PRESS> 0.00000 -200.72656 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 -409.51660 237.48915 -647.00575 287.62930 DYNA PROP> 21.16986 -407.22517 244.64213 2.29143 306.57129 DYNA INTERN> 90.18599 112.82210 0.00000 39.30426 34.72458 DYNA EXTERN> -171.43639 -483.67965 0.00000 -268.92664 0.00000 DYNA PRESS> 0.00000 -204.38086 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 -409.53098 245.36589 -654.89687 297.16903 DYNA PROP> 21.12590 -407.07203 252.47870 2.45895 350.60879 DYNA INTERN> 79.68615 100.06513 0.00000 33.89778 41.11900 DYNA EXTERN> -160.36022 -480.38766 0.00000 -268.91705 0.00000 DYNA PRESS> 0.00000 -233.73919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.53098 245.36589 -654.89687 297.16903 DYNA PROP> 21.12590 -407.96973 252.47870 1.56125 350.60879 DYNA INTERN> 79.68615 100.06513 0.00000 33.89778 41.11900 DYNA EXTERN> -160.36022 -480.38766 0.00000 -268.91705 0.00000 DYNA PRESS> 0.00000 -233.73919 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 -409.07469 234.34668 -643.42137 283.82337 DYNA PROP> 21.80338 -407.06761 241.90148 2.00708 473.95767 DYNA INTERN> 98.70469 104.80213 0.00000 29.66762 42.91299 DYNA EXTERN> -165.35323 -487.98857 0.00000 -266.16699 0.00000 DYNA PRESS> 0.00000 -315.97178 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 -409.51851 250.10141 -659.61992 302.90434 DYNA PROP> 20.64893 -407.06041 256.97063 2.45810 254.37376 DYNA INTERN> 75.02552 120.50883 0.00000 35.65468 37.68571 DYNA EXTERN> -177.45194 -481.79416 0.00000 -269.24855 0.00000 DYNA PRESS> 0.00000 -169.58251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.51851 250.10141 -659.61992 302.90434 DYNA PROP> 20.64893 -407.16339 256.97063 2.35512 254.37376 DYNA INTERN> 75.02552 120.50883 0.00000 35.65468 37.68571 DYNA EXTERN> -177.45194 -481.79416 0.00000 -269.24855 0.00000 DYNA PRESS> 0.00000 -169.58251 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 -409.23419 243.11181 -652.34600 294.43906 DYNA PROP> 20.74218 -407.21960 250.20918 2.01459 210.76921 DYNA INTERN> 80.91434 114.85683 0.00000 33.35125 38.61221 DYNA EXTERN> -162.88868 -491.03648 0.00000 -266.15547 0.00000 DYNA PRESS> 0.00000 -140.51281 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 -409.07463 245.22247 -654.29710 296.99533 DYNA PROP> 20.56129 -406.96429 252.01391 2.11034 -145.96491 DYNA INTERN> 74.53335 121.96978 0.00000 33.40230 33.21256 DYNA EXTERN> -156.96730 -497.85507 0.00000 -262.59272 0.00000 DYNA PRESS> 0.00000 97.30994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.61261 246.08535 -655.69796 298.04039 AVER PROP> 21.35146 -407.25307 253.16354 2.35954 265.55956 AVER INTERN> 83.44015 108.89766 0.00000 32.90544 35.95108 AVER EXTERN> -163.67480 -483.89782 0.00000 -269.31968 0.00000 AVER PRESS> 0.00000 -177.03971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 374.00000 0.39945 8.17133 8.38983 9.89651 FLUC PROP> 0.62412 0.18155 7.96648 0.37275 263.77913 FLUC INTERN> 6.80180 7.57747 0.00000 4.28239 3.91250 FLUC EXTERN> 6.78044 7.34381 0.00000 3.13011 0.00000 FLUC PRESS> 0.00000 175.85275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.25716657E-04 5.25716657E-04 E AT STEP 0 : -407.51619 -407.51619 CORR. COEFFICIENT : 0.83591432 0.83591432 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07463 245.22247 -654.29710 296.99533 DYNA PROP> 20.56129 -406.05979 252.01391 3.01483 -145.96491 DYNA INTERN> 74.53335 121.96978 0.00000 33.40230 33.21256 DYNA EXTERN> -156.96730 -497.85507 0.00000 -262.59272 0.00000 DYNA PRESS> 0.00000 97.30994 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 -408.99023 243.83965 -652.82989 295.32057 DYNA PROP> 20.97892 -407.05272 250.96388 1.93751 -97.59161 DYNA INTERN> 78.61627 107.37361 0.00000 34.61708 29.91994 DYNA EXTERN> -152.87765 -488.04028 0.00000 -262.43886 0.00000 DYNA PRESS> 0.00000 65.06107 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 -409.54449 248.93240 -658.47690 301.48853 DYNA PROP> 21.23699 -407.08381 255.80904 2.46068 474.16580 DYNA INTERN> 81.53994 102.93634 0.00000 35.94543 35.59856 DYNA EXTERN> -173.05199 -477.47987 0.00000 -263.96531 0.00000 DYNA PRESS> 0.00000 -316.11053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54449 248.93240 -658.47690 301.48853 DYNA PROP> 21.23699 -408.08816 255.80904 1.45634 474.16580 DYNA INTERN> 81.53994 102.93634 0.00000 35.94543 35.59856 DYNA EXTERN> -173.05199 -477.47987 0.00000 -263.96531 0.00000 DYNA PRESS> 0.00000 -316.11053 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 -409.24822 237.07728 -646.32550 287.13048 DYNA PROP> 21.98240 -407.14137 244.27023 2.10685 332.58838 DYNA INTERN> 87.33489 100.03479 0.00000 45.68043 31.25019 DYNA EXTERN> -165.22084 -479.30627 0.00000 -266.09868 0.00000 DYNA PRESS> 0.00000 -221.72559 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 -409.93075 249.93829 -659.86904 302.70679 DYNA PROP> 20.89313 -407.21834 256.70377 2.71241 208.06009 DYNA INTERN> 81.52597 96.09217 0.00000 35.25518 35.84875 DYNA EXTERN> -150.80943 -490.28402 0.00000 -267.49766 0.00000 DYNA PRESS> 0.00000 -138.70673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.93075 249.93829 -659.86904 302.70679 DYNA PROP> 20.89313 -406.90419 256.70377 3.02656 208.06009 DYNA INTERN> 81.52597 96.09217 0.00000 35.25518 35.84875 DYNA EXTERN> -150.80943 -490.28402 0.00000 -267.49766 0.00000 DYNA PRESS> 0.00000 -138.70673 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 -409.23866 235.91235 -645.15101 285.71960 DYNA PROP> 22.06313 -407.25122 243.20806 1.98744 98.95734 DYNA INTERN> 84.08499 95.86198 0.00000 43.98265 38.33425 DYNA EXTERN> -155.91437 -480.26797 0.00000 -271.23254 0.00000 DYNA PRESS> 0.00000 -65.97156 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 -409.19035 222.15319 -631.34354 269.05553 DYNA PROP> 21.92937 -407.48841 229.85553 1.70194 417.00803 DYNA INTERN> 94.65886 120.92175 0.00000 33.45079 37.59264 DYNA EXTERN> -173.22591 -469.25888 0.00000 -275.48280 0.00000 DYNA PRESS> 0.00000 -278.00535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19035 222.15319 -631.34354 269.05553 DYNA PROP> 21.92937 -406.22150 229.85553 2.96885 417.00803 DYNA INTERN> 94.65886 120.92175 0.00000 33.45079 37.59264 DYNA EXTERN> -173.22591 -469.25888 0.00000 -275.48280 0.00000 DYNA PRESS> 0.00000 -278.00535 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 -409.91864 234.89220 -644.81084 284.48407 DYNA PROP> 21.18739 -407.52412 241.96463 2.39452 342.77880 DYNA INTERN> 81.01095 111.36707 0.00000 34.78096 41.12430 DYNA EXTERN> -154.03665 -485.82412 0.00000 -273.23335 0.00000 DYNA PRESS> 0.00000 -228.51920 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 -409.68145 234.71679 -644.39823 284.27162 DYNA PROP> 21.94602 -407.48009 242.00744 2.20136 320.33845 DYNA INTERN> 88.23634 112.42504 0.00000 33.98446 38.73207 DYNA EXTERN> -161.83528 -482.72853 0.00000 -273.21233 0.00000 DYNA PRESS> 0.00000 -213.55897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.68145 234.71679 -644.39823 284.27162 DYNA PROP> 21.94602 -407.08364 242.00744 2.59780 320.33845 DYNA INTERN> 88.23634 112.42504 0.00000 33.98446 38.73207 DYNA EXTERN> -161.83528 -482.72853 0.00000 -273.21233 0.00000 DYNA PRESS> 0.00000 -213.55897 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 -409.37842 235.88124 -645.25965 285.68192 DYNA PROP> 21.98627 -407.27473 243.32419 2.10369 419.05794 DYNA INTERN> 79.40011 111.76936 0.00000 34.76785 36.71315 DYNA EXTERN> -151.07251 -487.93265 0.00000 -268.90497 0.00000 DYNA PRESS> 0.00000 -279.37196 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 -410.28026 255.16667 -665.44692 309.03901 DYNA PROP> 20.43067 -407.16660 261.58502 3.11366 128.82532 DYNA INTERN> 71.84210 113.27718 0.00000 38.16970 29.57642 DYNA EXTERN> -165.43175 -482.05066 0.00000 -270.82992 0.00000 DYNA PRESS> 0.00000 -85.88355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.58984 243.50147 -653.09130 294.91098 AVER PROP> 21.22051 -407.25339 250.51130 2.33645 253.45727 AVER INTERN> 81.15191 108.44168 0.00000 35.83492 34.70791 AVER EXTERN> -162.08514 -482.20213 0.00000 -268.94046 0.00000 AVER PRESS> 0.00000 -168.97151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 376.00000 0.41077 7.88510 8.12304 9.54985 FLUC PROP> 0.61463 0.16323 7.64261 0.40032 264.07545 FLUC INTERN> 5.69814 7.16038 0.00000 3.99917 3.94500 FLUC EXTERN> 6.54980 7.38655 0.00000 3.84395 0.00000 FLUC PRESS> 0.00000 176.05030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.01710052E-04 -4.01710052E-04 E AT STEP 0 : -407.05233 -407.05233 CORR. COEFFICIENT : -0.71042867 -0.71042867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.28026 255.16667 -665.44692 309.03901 DYNA PROP> 20.43067 -409.45518 261.58502 0.82508 128.82532 DYNA INTERN> 71.84210 113.27718 0.00000 38.16970 29.57642 DYNA EXTERN> -165.43175 -482.05066 0.00000 -270.82992 0.00000 DYNA PRESS> 0.00000 -85.88355 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 -409.80560 251.22890 -661.03450 304.26988 DYNA PROP> 21.07216 -407.13128 258.17190 2.67432 518.42509 DYNA INTERN> 80.39340 117.12483 0.00000 32.10469 27.43865 DYNA EXTERN> -169.96596 -480.54109 0.00000 -267.58902 0.00000 DYNA PRESS> 0.00000 -345.61673 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 -409.86223 243.07003 -652.93227 294.38846 DYNA PROP> 21.16456 -407.05852 249.80819 2.80371 316.84794 DYNA INTERN> 79.13454 109.58179 0.00000 39.95158 28.97980 DYNA EXTERN> -162.72944 -476.68985 0.00000 -271.16070 0.00000 DYNA PRESS> 0.00000 -211.23196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86223 243.07003 -652.93227 294.38846 DYNA PROP> 21.16456 -407.10379 249.80819 2.75845 316.84794 DYNA INTERN> 79.13454 109.58179 0.00000 39.95158 28.97980 DYNA EXTERN> -162.72944 -476.68985 0.00000 -271.16070 0.00000 DYNA PRESS> 0.00000 -211.23196 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 -410.20241 258.88548 -669.08789 313.54295 DYNA PROP> 20.48724 -407.29850 265.45114 2.90391 339.99984 DYNA INTERN> 67.70615 106.42980 0.00000 40.02167 32.95625 DYNA EXTERN> -162.66620 -479.70052 0.00000 -273.83504 0.00000 DYNA PRESS> 0.00000 -226.66656 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 -410.34785 251.92051 -662.26836 305.10750 DYNA PROP> 20.77635 -407.50874 258.53818 2.83910 466.38389 DYNA INTERN> 80.00168 98.44440 0.00000 36.12140 35.52766 DYNA EXTERN> -152.30899 -485.74321 0.00000 -274.31129 0.00000 DYNA PRESS> 0.00000 -310.92259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.34785 251.92051 -662.26836 305.10750 DYNA PROP> 20.77635 -406.99084 258.53818 3.35700 466.38389 DYNA INTERN> 80.00168 98.44440 0.00000 36.12140 35.52766 DYNA EXTERN> -152.30899 -485.74321 0.00000 -274.31129 0.00000 DYNA PRESS> 0.00000 -310.92259 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 -410.51620 248.93805 -659.45425 301.49536 DYNA PROP> 20.18484 -407.39444 255.18837 3.12176 -111.03961 DYNA INTERN> 74.44839 103.18942 0.00000 36.69198 29.77212 DYNA EXTERN> -156.65820 -470.89970 0.00000 -275.99826 0.00000 DYNA PRESS> 0.00000 74.02641 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 -409.87544 254.64112 -664.51655 308.40250 DYNA PROP> 21.12395 -407.39690 261.41237 2.47853 422.67191 DYNA INTERN> 78.32771 112.91900 0.00000 40.28811 25.73139 DYNA EXTERN> -171.49263 -477.63496 0.00000 -272.65519 0.00000 DYNA PRESS> 0.00000 -281.78128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.87544 254.64112 -664.51655 308.40250 DYNA PROP> 21.12395 -408.81650 261.41237 1.05894 422.67191 DYNA INTERN> 78.32771 112.91900 0.00000 40.28811 25.73139 DYNA EXTERN> -171.49263 -477.63496 0.00000 -272.65519 0.00000 DYNA PRESS> 0.00000 -281.78128 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 -409.70917 238.15301 -647.86218 288.43333 DYNA PROP> 21.04324 -407.19630 244.93179 2.51286 509.31288 DYNA INTERN> 82.73380 107.12269 0.00000 35.37507 39.50735 DYNA EXTERN> -161.58072 -480.44854 0.00000 -270.57182 0.00000 DYNA PRESS> 0.00000 -339.54192 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 -409.91493 242.35961 -652.27454 293.52805 DYNA PROP> 21.43150 -407.34940 249.14519 2.56553 586.68837 DYNA INTERN> 86.19475 111.80168 0.00000 32.61321 28.68305 DYNA EXTERN> -164.94110 -471.15464 0.00000 -275.47149 0.00000 DYNA PRESS> 0.00000 -391.12558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.91493 242.35961 -652.27454 293.52805 DYNA PROP> 21.43150 -406.90535 249.14519 3.00957 586.68837 DYNA INTERN> 86.19475 111.80168 0.00000 32.61321 28.68305 DYNA EXTERN> -164.94110 -471.15464 0.00000 -275.47149 0.00000 DYNA PRESS> 0.00000 -391.12558 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 -410.09183 247.23099 -657.32282 299.42790 DYNA PROP> 20.38865 -407.38752 253.92225 2.70430 374.23303 DYNA INTERN> 76.96855 112.52161 0.00000 36.57041 28.04055 DYNA EXTERN> -157.10948 -478.09270 0.00000 -276.22176 0.00000 DYNA PRESS> 0.00000 -249.48869 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 -409.85041 257.97333 -667.82374 312.43823 DYNA PROP> 21.25829 -407.37540 264.91604 2.47501 440.36128 DYNA INTERN> 87.59835 99.80804 0.00000 28.23732 35.39265 DYNA EXTERN> -153.33498 -487.89006 0.00000 -277.63506 0.00000 DYNA PRESS> 0.00000 -293.57419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.66593 243.69207 -653.35799 295.14182 AVER PROP> 21.28658 -407.31917 250.73271 2.34676 262.90487 AVER INTERN> 81.76106 108.12405 0.00000 36.48155 34.09167 AVER EXTERN> -159.61652 -481.27494 0.00000 -272.92486 0.00000 AVER PRESS> 0.00000 -175.26991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 378.00000 0.38977 8.93326 9.15552 10.81930 FLUC PROP> 0.62001 0.12419 8.75292 0.41032 282.72691 FLUC INTERN> 5.81537 7.06949 0.00000 4.43749 3.86546 FLUC EXTERN> 5.96551 7.74150 0.00000 3.51708 0.00000 FLUC PRESS> 0.00000 188.48461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.37574999E-04 -2.37574999E-04 E AT STEP 0 : -407.20026 -407.20026 CORR. COEFFICIENT : -0.55221267 -0.55221267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85041 257.97333 -667.82374 312.43823 DYNA PROP> 21.25829 -408.26810 264.91604 1.58231 440.36128 DYNA INTERN> 87.59835 99.80804 0.00000 28.23732 35.39265 DYNA EXTERN> -153.33498 -487.89006 0.00000 -277.63506 0.00000 DYNA PRESS> 0.00000 -293.57419 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 -410.02736 250.87339 -660.90075 303.83931 DYNA PROP> 20.68297 -407.25359 257.40972 2.77377 367.90802 DYNA INTERN> 74.40410 115.42395 0.00000 34.82248 37.57117 DYNA EXTERN> -176.07739 -472.32845 0.00000 -274.71662 0.00000 DYNA PRESS> 0.00000 -245.27201 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 -409.41170 242.30374 -651.71544 293.46038 DYNA PROP> 21.45397 -407.32464 249.72997 2.08707 216.15875 DYNA INTERN> 78.95650 114.11625 0.00000 45.18951 31.50632 DYNA EXTERN> -157.32106 -494.02662 0.00000 -270.13634 0.00000 DYNA PRESS> 0.00000 -144.10584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.41170 242.30374 -651.71544 293.46038 DYNA PROP> 21.45397 -408.49874 249.72997 0.91297 216.15875 DYNA INTERN> 78.95650 114.11625 0.00000 45.18951 31.50632 DYNA EXTERN> -157.32106 -494.02662 0.00000 -270.13634 0.00000 DYNA PRESS> 0.00000 -144.10584 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 -409.01118 235.71468 -644.72586 285.48020 DYNA PROP> 21.85871 -407.30577 243.52727 1.70541 5.73573 DYNA INTERN> 83.79633 115.70278 0.00000 39.15343 31.86760 DYNA EXTERN> -156.51403 -488.07089 0.00000 -270.66107 0.00000 DYNA PRESS> 0.00000 -3.82382 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 -410.27860 252.23842 -662.51702 305.49253 DYNA PROP> 20.48924 -407.32779 258.89363 2.95081 336.16907 DYNA INTERN> 77.85729 102.98701 0.00000 38.06555 33.41008 DYNA EXTERN> -163.07694 -477.67747 0.00000 -274.08255 0.00000 DYNA PRESS> 0.00000 -224.11272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.27860 252.23842 -662.51702 305.49253 DYNA PROP> 20.48924 -407.91903 258.89363 2.35957 336.16907 DYNA INTERN> 77.85729 102.98701 0.00000 38.06555 33.41008 DYNA EXTERN> -163.07694 -477.67747 0.00000 -274.08255 0.00000 DYNA PRESS> 0.00000 -224.11272 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 -410.02284 251.72702 -661.74985 304.87316 DYNA PROP> 20.72394 -407.27898 258.54803 2.74386 581.29772 DYNA INTERN> 83.81497 108.86524 0.00000 38.91211 27.76942 DYNA EXTERN> -160.63090 -486.50945 0.00000 -273.97125 0.00000 DYNA PRESS> 0.00000 -387.53181 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 -410.19765 245.13726 -655.33491 296.89213 DYNA PROP> 20.37942 -407.21090 251.55365 2.98675 61.61269 DYNA INTERN> 82.85483 99.03066 0.00000 48.13000 30.82542 DYNA EXTERN> -157.29417 -483.74377 0.00000 -275.13789 0.00000 DYNA PRESS> 0.00000 -41.07513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.19765 245.13726 -655.33491 296.89213 DYNA PROP> 20.37942 -410.88106 251.55365 -0.68341 61.61269 DYNA INTERN> 82.85483 99.03066 0.00000 48.13000 30.82542 DYNA EXTERN> -157.29417 -483.74377 0.00000 -275.13789 0.00000 DYNA PRESS> 0.00000 -41.07513 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 -409.20648 222.55157 -631.75805 269.53801 DYNA PROP> 21.55612 -407.17788 229.87003 2.02860 490.23365 DYNA INTERN> 92.45047 114.35477 0.00000 36.12435 35.56177 DYNA EXTERN> -150.17048 -483.69229 0.00000 -276.38665 0.00000 DYNA PRESS> 0.00000 -326.82243 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 -409.53991 241.88450 -651.42441 292.95263 DYNA PROP> 21.08916 -407.40101 248.79478 2.13890 459.29771 DYNA INTERN> 87.21603 109.55385 0.00000 37.54142 35.58357 DYNA EXTERN> -159.19569 -486.33886 0.00000 -275.78473 0.00000 DYNA PRESS> 0.00000 -306.19847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.53991 241.88450 -651.42441 292.95263 DYNA PROP> 21.08916 -407.95279 248.79478 1.58712 459.29771 DYNA INTERN> 87.21603 109.55385 0.00000 37.54142 35.58357 DYNA EXTERN> -159.19569 -486.33886 0.00000 -275.78473 0.00000 DYNA PRESS> 0.00000 -306.19847 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 -409.75196 242.90733 -652.65929 294.19141 DYNA PROP> 20.65323 -407.12379 249.48387 2.62817 471.55837 DYNA INTERN> 76.60171 108.56345 0.00000 29.04723 40.35426 DYNA EXTERN> -153.04843 -478.45023 0.00000 -275.72728 0.00000 DYNA PRESS> 0.00000 -314.37224 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 -409.09815 233.03109 -642.12924 282.23003 DYNA PROP> 21.72391 -407.26960 240.22639 1.82855 108.24750 DYNA INTERN> 80.45206 116.26203 0.00000 41.77941 37.70420 DYNA EXTERN> -163.46497 -480.19967 0.00000 -274.66230 0.00000 DYNA PRESS> 0.00000 -72.16500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.61269 244.03841 -653.65110 295.56128 AVER PROP> 21.28732 -407.27335 251.05709 2.33933 232.63671 AVER INTERN> 82.59315 106.74879 0.00000 37.49247 34.25022 AVER EXTERN> -157.12211 -483.94212 0.00000 -273.67150 0.00000 AVER PRESS> 0.00000 -155.09114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 380.00000 0.37195 9.06338 9.28980 10.97689 FLUC PROP> 0.64961 0.07195 8.87516 0.39844 271.14743 FLUC INTERN> 6.24313 7.11648 0.00000 5.12947 4.83053 FLUC EXTERN> 7.82363 6.74741 0.00000 2.13658 0.00000 FLUC PRESS> 0.00000 180.76495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.45679669E-05 4.45679669E-05 E AT STEP 0 : -407.29566 -407.29566 CORR. COEFFICIENT : 0.17881581 0.17881581 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.09815 233.03109 -642.12924 282.23003 DYNA PROP> 21.72391 -407.10471 240.22639 1.99344 108.24750 DYNA INTERN> 80.45206 116.26203 0.00000 41.77941 37.70420 DYNA EXTERN> -163.46497 -480.19967 0.00000 -274.66230 0.00000 DYNA PRESS> 0.00000 -72.16500 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 -409.11898 241.55609 -650.67507 292.55489 DYNA PROP> 21.45104 -407.27544 248.80088 1.84354 254.02682 DYNA INTERN> 86.42493 111.10299 0.00000 32.01279 31.32145 DYNA EXTERN> -165.52386 -468.24289 0.00000 -277.77049 0.00000 DYNA PRESS> 0.00000 -169.35121 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 -409.24716 241.20068 -650.44784 292.12444 DYNA PROP> 21.53725 -407.12358 248.28788 2.12358 345.02716 DYNA INTERN> 88.12213 113.38935 0.00000 35.21085 27.58933 DYNA EXTERN> -168.69787 -476.21693 0.00000 -269.84471 0.00000 DYNA PRESS> 0.00000 -230.01811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.24716 241.20068 -650.44784 292.12444 DYNA PROP> 21.53725 -406.29404 248.28788 2.95312 345.02716 DYNA INTERN> 88.12213 113.38935 0.00000 35.21085 27.58933 DYNA EXTERN> -168.69787 -476.21693 0.00000 -269.84471 0.00000 DYNA PRESS> 0.00000 -230.01811 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 -409.67156 259.97277 -669.64433 314.85981 DYNA PROP> 20.04040 -407.10044 266.42188 2.57112 -92.25135 DYNA INTERN> 77.88568 103.12401 0.00000 36.08687 33.38544 DYNA EXTERN> -165.12848 -485.46200 0.00000 -269.53585 0.00000 DYNA PRESS> 0.00000 61.50090 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 -409.28075 243.62371 -652.90446 295.05903 DYNA PROP> 20.82266 -407.09812 250.48388 2.18263 601.74078 DYNA INTERN> 76.76028 114.48651 0.00000 36.06876 36.22077 DYNA EXTERN> -163.52033 -480.06995 0.00000 -272.85049 0.00000 DYNA PRESS> 0.00000 -401.16052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.28075 243.62371 -652.90446 295.05903 DYNA PROP> 20.82266 -406.81650 250.48388 2.46425 601.74078 DYNA INTERN> 76.76028 114.48651 0.00000 36.06876 36.22077 DYNA EXTERN> -163.52033 -480.06995 0.00000 -272.85049 0.00000 DYNA PRESS> 0.00000 -401.16052 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 -409.34108 244.95138 -654.29246 296.66701 DYNA PROP> 21.04148 -406.89040 251.67747 2.45068 606.32210 DYNA INTERN> 89.64948 103.09226 0.00000 41.01846 34.68211 DYNA EXTERN> -168.39757 -485.09762 0.00000 -269.23958 0.00000 DYNA PRESS> 0.00000 -404.21473 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 -409.05617 240.39252 -649.44869 291.14566 DYNA PROP> 21.45533 -406.96886 247.55713 2.08731 423.00065 DYNA INTERN> 82.12175 107.48975 0.00000 43.30421 29.90690 DYNA EXTERN> -154.79632 -488.62875 0.00000 -268.84624 0.00000 DYNA PRESS> 0.00000 -282.00043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05617 240.39252 -649.44869 291.14566 DYNA PROP> 21.45533 -406.49003 247.55713 2.56614 423.00065 DYNA INTERN> 82.12175 107.48975 0.00000 43.30421 29.90690 DYNA EXTERN> -154.79632 -488.62875 0.00000 -268.84624 0.00000 DYNA PRESS> 0.00000 -282.00043 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 -409.01568 239.22346 -648.23914 289.72977 DYNA PROP> 21.29585 -406.98297 246.47502 2.03271 -143.11281 DYNA INTERN> 80.97567 112.94214 0.00000 38.14055 33.70740 DYNA EXTERN> -165.31262 -479.40743 0.00000 -269.28485 0.00000 DYNA PRESS> 0.00000 95.40854 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 -409.90286 241.56567 -651.46853 292.56648 DYNA PROP> 20.44787 -407.11753 248.17656 2.78533 101.37689 DYNA INTERN> 78.60602 108.25328 0.00000 37.69776 36.97125 DYNA EXTERN> -155.61330 -484.70757 0.00000 -272.67598 0.00000 DYNA PRESS> 0.00000 -67.58459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90286 241.56567 -651.46853 292.56648 DYNA PROP> 20.44787 -407.40863 248.17656 2.49423 101.37689 DYNA INTERN> 78.60602 108.25328 0.00000 37.69776 36.97125 DYNA EXTERN> -155.61330 -484.70757 0.00000 -272.67598 0.00000 DYNA PRESS> 0.00000 -67.58459 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 -409.49884 244.26448 -653.76332 295.83508 DYNA PROP> 21.85722 -407.19927 251.38471 2.29957 -4.47318 DYNA INTERN> 84.59986 105.86701 0.00000 39.15340 28.82558 DYNA EXTERN> -153.48857 -487.33238 0.00000 -271.38822 0.00000 DYNA PRESS> 0.00000 2.98212 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 -409.61624 228.77168 -638.38792 277.07135 DYNA PROP> 21.60465 -407.22310 235.84478 2.39314 739.19038 DYNA INTERN> 79.43879 119.08395 0.00000 40.19230 34.89031 DYNA EXTERN> -172.69795 -460.78031 0.00000 -278.51500 0.00000 DYNA PRESS> 0.00000 -492.79359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.42077 242.80005 -652.22082 294.06147 AVER PROP> 21.16184 -407.10848 249.73603 2.31229 231.19601 AVER INTERN> 82.21618 107.70505 0.00000 36.65397 33.04890 AVER EXTERN> -160.58740 -479.74123 0.00000 -271.51628 0.00000 AVER PRESS> 0.00000 -154.13067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 382.00000 0.35754 7.90993 8.10406 9.57992 FLUC PROP> 0.54485 0.12106 7.71008 0.36868 218.89218 FLUC INTERN> 6.07534 6.89041 0.00000 4.18765 3.72282 FLUC EXTERN> 5.95211 6.74995 0.00000 2.76035 0.00000 FLUC PRESS> 0.00000 145.92812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04160875E-05 3.04160875E-05 E AT STEP 0 : -407.12370 -407.12370 CORR. COEFFICIENT : 7.25267262E-02 7.25267262E-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> 191000 382.00000 -409.61624 228.77168 -638.38792 277.07135 DYNA PROP> 21.60465 -407.41038 235.84478 2.20586 739.19038 DYNA INTERN> 79.43879 119.08395 0.00000 40.19230 34.89031 DYNA EXTERN> -172.69795 -460.78031 0.00000 -278.51500 0.00000 DYNA PRESS> 0.00000 -492.79359 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 -408.79389 235.28831 -644.08220 284.96381 DYNA PROP> 22.42764 -407.22228 243.00714 1.57161 307.88734 DYNA INTERN> 87.36351 119.09587 0.00000 31.42464 31.41701 DYNA EXTERN> -161.42710 -475.38527 0.00000 -276.57086 0.00000 DYNA PRESS> 0.00000 -205.25823 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 -408.85921 241.26438 -650.12359 292.20158 DYNA PROP> 22.46464 -407.12251 248.90830 1.73671 666.00700 DYNA INTERN> 84.07542 112.64309 0.00000 37.85910 36.47452 DYNA EXTERN> -177.73593 -466.46342 0.00000 -276.97635 0.00000 DYNA PRESS> 0.00000 -444.00467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85921 241.26438 -650.12359 292.20158 DYNA PROP> 22.46464 -403.88891 248.90830 4.97031 666.00700 DYNA INTERN> 84.07542 112.64309 0.00000 37.85910 36.47452 DYNA EXTERN> -177.73593 -466.46342 0.00000 -276.97635 0.00000 DYNA PRESS> 0.00000 -444.00467 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 -409.47245 244.10828 -653.58073 295.64590 DYNA PROP> 20.65508 -406.90274 250.80166 2.56971 143.46446 DYNA INTERN> 71.72922 105.09933 0.00000 47.18956 34.84046 DYNA EXTERN> -170.66077 -470.02205 0.00000 -271.75646 0.00000 DYNA PRESS> 0.00000 -95.64297 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 -409.52551 250.69392 -660.21943 303.62195 DYNA PROP> 20.85689 -406.86133 257.54589 2.66418 29.77844 DYNA INTERN> 78.37033 107.08199 0.00000 39.71791 32.54126 DYNA EXTERN> -155.23189 -496.51826 0.00000 -266.18076 0.00000 DYNA PRESS> 0.00000 -19.85229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.52551 250.69392 -660.21943 303.62195 DYNA PROP> 20.85689 -407.37270 257.54589 2.15281 29.77844 DYNA INTERN> 78.37033 107.08199 0.00000 39.71791 32.54126 DYNA EXTERN> -155.23189 -496.51826 0.00000 -266.18076 0.00000 DYNA PRESS> 0.00000 -19.85229 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 -408.78129 237.62261 -646.40390 287.79095 DYNA PROP> 22.05071 -406.97755 245.15693 1.80374 388.48249 DYNA INTERN> 88.66125 108.15788 0.00000 43.81486 28.76517 DYNA EXTERN> -175.52965 -466.59681 0.00000 -273.67660 0.00000 DYNA PRESS> 0.00000 -258.98833 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 -409.31909 237.94741 -647.26650 288.18432 DYNA PROP> 21.51840 -406.95431 244.88318 2.36478 381.87763 DYNA INTERN> 85.59767 100.83598 0.00000 41.69793 35.82608 DYNA EXTERN> -156.39876 -482.44410 0.00000 -272.38131 0.00000 DYNA PRESS> 0.00000 -254.58508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31909 237.94741 -647.26650 288.18432 DYNA PROP> 21.51840 -404.88465 244.88318 4.43444 381.87763 DYNA INTERN> 85.59767 100.83598 0.00000 41.69793 35.82608 DYNA EXTERN> -156.39876 -482.44410 0.00000 -272.38131 0.00000 DYNA PRESS> 0.00000 -254.58508 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 -408.95994 243.85409 -652.81403 295.33805 DYNA PROP> 21.51236 -406.95950 251.09120 2.00044 -128.05864 DYNA INTERN> 81.28480 106.34004 0.00000 38.32919 35.29545 DYNA EXTERN> -150.18702 -496.76146 0.00000 -267.11504 0.00000 DYNA PRESS> 0.00000 85.37243 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 -408.74758 235.85594 -644.60352 285.65128 DYNA PROP> 22.20994 -406.98758 243.55965 1.76000 126.11386 DYNA INTERN> 86.27650 108.51977 0.00000 27.84999 37.12359 DYNA EXTERN> -151.12987 -486.73268 0.00000 -266.51081 0.00000 DYNA PRESS> 0.00000 -84.07591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.74758 235.85594 -644.60352 285.65128 DYNA PROP> 22.20994 -404.57377 243.55965 4.17381 126.11386 DYNA INTERN> 86.27650 108.51977 0.00000 27.84999 37.12359 DYNA EXTERN> -151.12987 -486.73268 0.00000 -266.51081 0.00000 DYNA PRESS> 0.00000 -84.07591 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 -409.53548 249.57042 -659.10590 302.26125 DYNA PROP> 20.59272 -406.99170 256.32101 2.54378 -223.84293 DYNA INTERN> 76.06108 109.94595 0.00000 37.04690 30.79802 DYNA EXTERN> -157.21966 -488.05435 0.00000 -267.68383 0.00000 DYNA PRESS> 0.00000 149.22862 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 -409.66843 236.95039 -646.61882 286.97680 DYNA PROP> 20.97789 -407.16022 243.83615 2.50821 481.40476 DYNA INTERN> 76.02275 111.72071 0.00000 48.43723 31.24293 DYNA EXTERN> -158.14210 -482.45526 0.00000 -273.44509 0.00000 DYNA PRESS> 0.00000 -320.93650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.36536 244.01437 -653.37973 295.53217 AVER PROP> 21.33931 -407.02300 251.04272 2.34236 258.57069 AVER INTERN> 81.46976 108.01013 0.00000 37.55370 32.73667 AVER EXTERN> -162.12243 -479.52462 0.00000 -271.50295 0.00000 AVER PRESS> 0.00000 -172.38046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 384.00000 0.34616 8.20303 8.39250 9.93491 FLUC PROP> 0.52956 0.13169 8.02531 0.34924 254.01438 FLUC INTERN> 5.89105 6.65508 0.00000 5.65488 3.72493 FLUC EXTERN> 6.88478 8.33372 0.00000 3.37562 0.00000 FLUC PRESS> 0.00000 169.34292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51301346E-04 1.51301346E-04 E AT STEP 0 : -407.09872 -407.09872 CORR. COEFFICIENT : 0.33167719 0.33167719 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66843 236.95039 -646.61882 286.97680 DYNA PROP> 20.97789 -409.03263 243.83615 0.63580 481.40476 DYNA INTERN> 76.02275 111.72071 0.00000 48.43723 31.24293 DYNA EXTERN> -158.14210 -482.45526 0.00000 -273.44509 0.00000 DYNA PRESS> 0.00000 -320.93650 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 -409.25873 241.07941 -650.33814 291.97756 DYNA PROP> 21.37842 -407.14910 248.27622 2.10963 -27.94974 DYNA INTERN> 74.75165 116.10085 0.00000 39.03238 34.52524 DYNA EXTERN> -160.32900 -481.86869 0.00000 -272.55057 0.00000 DYNA PRESS> 0.00000 18.63316 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 -409.52924 249.79073 -659.31997 302.52807 DYNA PROP> 20.81527 -407.22972 256.61563 2.29952 -114.22701 DYNA INTERN> 75.85070 107.76459 0.00000 35.92005 35.29142 DYNA EXTERN> -172.95917 -466.65211 0.00000 -274.53546 0.00000 DYNA PRESS> 0.00000 76.15134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.52924 249.79073 -659.31997 302.52807 DYNA PROP> 20.81527 -406.08691 256.61563 3.44232 -114.22701 DYNA INTERN> 75.85070 107.76459 0.00000 35.92005 35.29142 DYNA EXTERN> -172.95917 -466.65211 0.00000 -274.53546 0.00000 DYNA PRESS> 0.00000 76.15134 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 -409.94746 251.65253 -661.59998 304.78294 DYNA PROP> 19.93459 -407.24949 258.05955 2.69797 -50.96430 DYNA INTERN> 73.30164 109.25182 0.00000 33.39915 33.54870 DYNA EXTERN> -168.13855 -469.59576 0.00000 -273.36699 0.00000 DYNA PRESS> 0.00000 33.97620 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 -408.70069 226.78519 -635.48588 274.66546 DYNA PROP> 21.32967 -407.16121 234.17248 1.53948 428.94879 DYNA INTERN> 89.50991 121.97684 0.00000 34.04694 30.46730 DYNA EXTERN> -164.75200 -473.96045 0.00000 -272.77443 0.00000 DYNA PRESS> 0.00000 -285.96586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.70069 226.78519 -635.48588 274.66546 DYNA PROP> 21.32967 -407.23187 234.17248 1.46882 428.94879 DYNA INTERN> 89.50991 121.97684 0.00000 34.04694 30.46730 DYNA EXTERN> -164.75200 -473.96045 0.00000 -272.77443 0.00000 DYNA PRESS> 0.00000 -285.96586 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 -409.75741 252.57048 -662.32790 305.89470 DYNA PROP> 20.54408 -407.25174 259.29101 2.50567 796.49598 DYNA INTERN> 81.53538 104.90805 0.00000 30.67612 34.32975 DYNA EXTERN> -166.44542 -469.84871 0.00000 -277.48308 0.00000 DYNA PRESS> 0.00000 -530.99732 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 -410.22774 250.06433 -660.29207 302.85943 DYNA PROP> 20.38015 -407.18318 256.43092 3.04456 538.20565 DYNA INTERN> 82.64129 98.10926 0.00000 27.37326 31.97975 DYNA EXTERN> -161.53253 -462.92072 0.00000 -275.94237 0.00000 DYNA PRESS> 0.00000 -358.80376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22774 250.06433 -660.29207 302.85943 DYNA PROP> 20.38015 -409.40889 256.43092 0.81885 538.20565 DYNA INTERN> 82.64129 98.10926 0.00000 27.37326 31.97975 DYNA EXTERN> -161.53253 -462.92072 0.00000 -275.94237 0.00000 DYNA PRESS> 0.00000 -358.80376 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 -409.47869 251.31782 -660.79651 304.37757 DYNA PROP> 20.86795 -407.06514 258.24656 2.41355 277.20732 DYNA INTERN> 82.05107 114.18535 0.00000 35.16728 32.00385 DYNA EXTERN> -169.25676 -480.87720 0.00000 -274.07010 0.00000 DYNA PRESS> 0.00000 -184.80488 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 -409.56390 239.00891 -648.57281 289.46992 DYNA PROP> 21.10351 -407.11435 245.84161 2.44955 -277.21758 DYNA INTERN> 79.70925 112.40856 0.00000 36.57746 32.68157 DYNA EXTERN> -153.69199 -484.61577 0.00000 -271.64187 0.00000 DYNA PRESS> 0.00000 184.81172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.56390 239.00891 -648.57281 289.46992 DYNA PROP> 21.10351 -407.98988 245.84161 1.57402 -277.21758 DYNA INTERN> 79.70925 112.40856 0.00000 36.57746 32.68157 DYNA EXTERN> -153.69199 -484.61577 0.00000 -271.64187 0.00000 DYNA PRESS> 0.00000 184.81172 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 -409.15959 247.88618 -657.04577 300.22142 DYNA PROP> 21.85331 -406.90818 255.00979 2.25141 802.57229 DYNA INTERN> 92.16732 98.53828 0.00000 30.66761 32.72429 DYNA EXTERN> -160.83081 -482.93177 0.00000 -267.38069 0.00000 DYNA PRESS> 0.00000 -535.04819 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 -409.33605 239.28681 -648.62286 289.80650 DYNA PROP> 21.64387 -406.92988 246.18982 2.40617 406.34467 DYNA INTERN> 85.32862 101.54875 0.00000 30.45881 38.94588 DYNA EXTERN> -149.78318 -490.18035 0.00000 -264.94139 0.00000 DYNA PRESS> 0.00000 -270.89645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.43858 243.07314 -652.51172 294.39222 AVER PROP> 21.22117 -407.12478 250.01225 2.31380 261.88872 AVER INTERN> 82.44944 107.52194 0.00000 34.48113 34.77749 AVER EXTERN> -161.56850 -477.21975 0.00000 -272.95346 0.00000 AVER PRESS> 0.00000 -174.59248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 386.00000 0.35489 8.12818 8.33250 9.84425 FLUC PROP> 0.59767 0.13528 7.91865 0.36561 274.39926 FLUC INTERN> 6.14077 7.01162 0.00000 4.23680 3.92201 FLUC EXTERN> 6.84149 7.12356 0.00000 3.10791 0.00000 FLUC PRESS> 0.00000 182.93284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.86459109E-04 2.86459109E-04 E AT STEP 0 : -407.26816 -407.26816 CORR. COEFFICIENT : 0.61129602 0.61129602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.33605 239.28681 -648.62286 289.80650 DYNA PROP> 21.64387 -406.06361 246.18982 3.27244 406.34467 DYNA INTERN> 85.32862 101.54875 0.00000 30.45881 38.94588 DYNA EXTERN> -149.78318 -490.18035 0.00000 -264.94139 0.00000 DYNA PRESS> 0.00000 -270.89645 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 -409.33819 258.72862 -668.06680 313.35298 DYNA PROP> 21.77417 -406.87797 265.59668 2.46022 64.42727 DYNA INTERN> 86.57370 101.32979 0.00000 30.22654 34.62099 DYNA EXTERN> -164.66084 -485.88456 0.00000 -270.27242 0.00000 DYNA PRESS> 0.00000 -42.95151 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 -409.11920 238.52764 -647.64684 288.88705 DYNA PROP> 21.65565 -406.97011 245.65052 2.14910 398.69912 DYNA INTERN> 85.52249 102.24330 0.00000 42.43988 37.62903 DYNA EXTERN> -169.20479 -474.18366 0.00000 -272.09308 0.00000 DYNA PRESS> 0.00000 -265.79941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.11920 238.52764 -647.64684 288.88705 DYNA PROP> 21.65565 -408.02220 245.65052 1.09700 398.69912 DYNA INTERN> 85.52249 102.24330 0.00000 42.43988 37.62903 DYNA EXTERN> -169.20479 -474.18366 0.00000 -272.09308 0.00000 DYNA PRESS> 0.00000 -265.79941 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 -408.63057 235.07436 -643.70493 284.70469 DYNA PROP> 21.32472 -406.94370 242.31932 1.68687 377.51529 DYNA INTERN> 90.80958 111.09925 0.00000 33.50184 37.42310 DYNA EXTERN> -161.69663 -480.94002 0.00000 -273.90204 0.00000 DYNA PRESS> 0.00000 -251.67686 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 -408.85962 233.94274 -642.80235 283.33415 DYNA PROP> 21.12973 -407.04759 241.02811 1.81203 371.43534 DYNA INTERN> 85.88523 111.48496 0.00000 43.12156 35.73959 DYNA EXTERN> -164.84587 -481.97228 0.00000 -272.21553 0.00000 DYNA PRESS> 0.00000 -247.62356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85962 233.94274 -642.80235 283.33415 DYNA PROP> 21.12973 -405.55892 241.02811 3.30069 371.43534 DYNA INTERN> 85.88523 111.48496 0.00000 43.12156 35.73959 DYNA EXTERN> -164.84587 -481.97228 0.00000 -272.21553 0.00000 DYNA PRESS> 0.00000 -247.62356 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 -409.24652 248.29998 -657.54650 300.72259 DYNA PROP> 20.92209 -406.96046 254.97798 2.28606 452.38131 DYNA INTERN> 77.12505 104.33617 0.00000 42.69599 33.30107 DYNA EXTERN> -152.59728 -494.15388 0.00000 -268.25361 0.00000 DYNA PRESS> 0.00000 -301.58754 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 -409.29313 233.35302 -642.64615 282.61993 DYNA PROP> 20.62349 -406.95431 239.99602 2.33882 100.84846 DYNA INTERN> 75.05823 112.68990 0.00000 27.38360 36.29540 DYNA EXTERN> -148.31137 -476.08931 0.00000 -269.67261 0.00000 DYNA PRESS> 0.00000 -67.23230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.29313 233.35302 -642.64615 282.61993 DYNA PROP> 20.62349 -405.10763 239.99602 4.18550 100.84846 DYNA INTERN> 75.05823 112.68990 0.00000 27.38360 36.29540 DYNA EXTERN> -148.31137 -476.08931 0.00000 -269.67261 0.00000 DYNA PRESS> 0.00000 -67.23230 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 -409.73358 250.40185 -660.13543 303.26822 DYNA PROP> 19.76578 -406.88667 256.48894 2.84691 191.80104 DYNA INTERN> 65.71974 100.02671 0.00000 32.31291 40.16480 DYNA EXTERN> -157.37279 -469.94415 0.00000 -271.04265 0.00000 DYNA PRESS> 0.00000 -127.86736 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 -409.10993 242.73547 -651.84540 293.98326 DYNA PROP> 20.76607 -406.86920 249.41954 2.24073 478.91602 DYNA INTERN> 81.79065 108.60148 0.00000 36.71682 31.18311 DYNA EXTERN> -171.81033 -468.37236 0.00000 -269.95478 0.00000 DYNA PRESS> 0.00000 -319.27735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.10993 242.73547 -651.84540 293.98326 DYNA PROP> 20.76607 -406.70635 249.41954 2.40358 478.91602 DYNA INTERN> 81.79065 108.60148 0.00000 36.71682 31.18311 DYNA EXTERN> -171.81033 -468.37236 0.00000 -269.95478 0.00000 DYNA PRESS> 0.00000 -319.27735 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 -408.85709 238.38386 -647.24095 288.71291 DYNA PROP> 20.82826 -406.84614 245.22914 2.01095 237.66401 DYNA INTERN> 81.34432 105.76464 0.00000 41.78517 36.85857 DYNA EXTERN> -165.60095 -474.85944 0.00000 -272.53325 0.00000 DYNA PRESS> 0.00000 -158.44267 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 -409.63516 256.47031 -666.10547 310.61788 DYNA PROP> 19.26537 -406.87814 262.65514 2.75702 81.88389 DYNA INTERN> 76.94475 110.59918 0.00000 35.57390 25.30896 DYNA EXTERN> -163.70394 -481.82410 0.00000 -269.00422 0.00000 DYNA PRESS> 0.00000 -54.58926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.18665 243.39856 -652.58522 294.78635 AVER PROP> 20.94392 -406.93913 250.14092 2.24752 251.58844 AVER INTERN> 81.00942 107.75987 0.00000 37.01280 34.63482 AVER EXTERN> -162.78322 -479.18150 0.00000 -271.03741 0.00000 AVER PRESS> 0.00000 -167.72563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 388.00000 0.35469 8.55289 8.77930 10.35862 FLUC PROP> 0.62528 0.08028 8.35683 0.37840 270.80147 FLUC INTERN> 6.38940 7.01836 0.00000 4.26270 4.13075 FLUC EXTERN> 7.45140 6.98215 0.00000 1.98424 0.00000 FLUC PRESS> 0.00000 180.53432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.50321943E-05 5.50321943E-05 E AT STEP 0 : -406.96667 -406.96667 CORR. COEFFICIENT : 0.19788299 0.19788299 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.63516 256.47031 -666.10547 310.61788 DYNA PROP> 19.26537 -407.41323 262.65514 2.22193 81.88389 DYNA INTERN> 76.94475 110.59918 0.00000 35.57390 25.30896 DYNA EXTERN> -163.70394 -481.82410 0.00000 -269.00422 0.00000 DYNA PRESS> 0.00000 -54.58926 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 -409.20418 237.02522 -646.22940 287.06742 DYNA PROP> 20.78845 -406.84768 243.59003 2.35651 10.02748 DYNA INTERN> 75.81187 117.00112 0.00000 34.03848 37.93469 DYNA EXTERN> -158.36382 -482.01427 0.00000 -270.63747 0.00000 DYNA PRESS> 0.00000 -6.68498 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 -409.02651 243.19722 -652.22373 294.54250 DYNA PROP> 20.72900 -406.81960 249.77919 2.20691 354.91885 DYNA INTERN> 77.69192 113.67176 0.00000 36.33765 32.45108 DYNA EXTERN> -151.54459 -493.13762 0.00000 -267.69393 0.00000 DYNA PRESS> 0.00000 -236.61256 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> 194200 388.40000 -409.02651 243.19722 -652.22373 294.54250 DYNA PROP> 20.72900 -408.37480 249.77919 0.65171 354.91885 DYNA INTERN> 77.69192 113.67176 0.00000 36.33765 32.45108 DYNA EXTERN> -151.54459 -493.13762 0.00000 -267.69393 0.00000 DYNA PRESS> 0.00000 -236.61256 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 -409.20566 243.78304 -652.98871 295.25201 DYNA PROP> 20.30305 -406.78238 250.23878 2.42328 975.64545 DYNA INTERN> 80.67908 107.93881 0.00000 36.40360 37.94705 DYNA EXTERN> -172.34278 -473.44637 0.00000 -270.16809 0.00000 DYNA PRESS> 0.00000 -650.43030 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 -408.50517 245.83602 -654.34119 297.73842 DYNA PROP> 21.31209 -406.76717 252.97209 1.73800 76.22677 DYNA INTERN> 78.20679 109.43604 0.00000 34.91464 29.84304 DYNA EXTERN> -167.27422 -472.92612 0.00000 -266.54136 0.00000 DYNA PRESS> 0.00000 -50.81785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.50517 245.83602 -654.34119 297.73842 DYNA PROP> 21.31209 -405.99723 252.97209 2.50794 76.22677 DYNA INTERN> 78.20679 109.43604 0.00000 34.91464 29.84304 DYNA EXTERN> -167.27422 -472.92612 0.00000 -266.54136 0.00000 DYNA PRESS> 0.00000 -50.81785 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 -408.86272 239.76898 -648.63170 290.39047 DYNA PROP> 20.82886 -406.86254 246.70112 2.00018 55.54509 DYNA INTERN> 75.55314 124.72830 0.00000 43.81248 28.64976 DYNA EXTERN> -180.85670 -468.75776 0.00000 -271.76093 0.00000 DYNA PRESS> 0.00000 -37.03006 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 -408.50842 244.94697 -653.45539 296.66167 DYNA PROP> 21.03553 -406.92990 252.28111 1.57852 236.37658 DYNA INTERN> 85.66746 102.31645 0.00000 35.60435 36.52707 DYNA EXTERN> -157.94317 -487.25786 0.00000 -268.36971 0.00000 DYNA PRESS> 0.00000 -157.58439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.50842 244.94697 -653.45539 296.66167 DYNA PROP> 21.03553 -405.81916 252.28111 2.68927 236.37658 DYNA INTERN> 85.66746 102.31645 0.00000 35.60435 36.52707 DYNA EXTERN> -157.94317 -487.25786 0.00000 -268.36971 0.00000 DYNA PRESS> 0.00000 -157.58439 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 -408.79802 244.67972 -653.47774 296.33799 DYNA PROP> 20.63370 -406.84180 251.51182 1.95621 -102.28061 DYNA INTERN> 69.56765 116.17099 0.00000 25.32087 41.47262 DYNA EXTERN> -153.36514 -483.15404 0.00000 -269.49067 0.00000 DYNA PRESS> 0.00000 68.18707 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 -409.07393 245.18667 -654.26060 296.95197 DYNA PROP> 20.88658 -406.65689 251.72044 2.41705 465.35208 DYNA INTERN> 82.96882 103.04340 0.00000 41.24288 33.49079 DYNA EXTERN> -164.02882 -481.15955 0.00000 -269.81814 0.00000 DYNA PRESS> 0.00000 -310.23472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07393 245.18667 -654.26060 296.95197 DYNA PROP> 20.88658 -408.55698 251.72044 0.51696 465.35208 DYNA INTERN> 82.96882 103.04340 0.00000 41.24288 33.49079 DYNA EXTERN> -164.02882 -481.15955 0.00000 -269.81814 0.00000 DYNA PRESS> 0.00000 -310.23472 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 -408.58861 243.44244 -652.03104 294.83949 DYNA PROP> 20.74833 -406.67879 250.45557 1.90981 340.96575 DYNA INTERN> 87.71676 107.16947 0.00000 30.66815 38.74710 DYNA EXTERN> -165.40062 -484.95442 0.00000 -265.97748 0.00000 DYNA PRESS> 0.00000 -227.31050 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 -408.54366 233.06614 -641.60981 282.27249 DYNA PROP> 21.11291 -406.51958 240.08775 2.02409 156.43673 DYNA INTERN> 90.77936 117.40640 0.00000 40.27411 38.67036 DYNA EXTERN> -173.41687 -489.03271 0.00000 -266.29045 0.00000 DYNA PRESS> 0.00000 -104.29115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.99753 245.19977 -654.19730 296.96784 AVER PROP> 20.74458 -406.76954 251.88652 2.22799 244.59352 AVER INTERN> 79.65337 109.50190 0.00000 37.00359 33.88519 AVER EXTERN> -163.32994 -481.91629 0.00000 -268.99512 0.00000 AVER PRESS> 0.00000 -163.06234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 390.00000 0.34563 7.54074 7.75436 9.13279 FLUC PROP> 0.55511 0.11624 7.33498 0.36005 287.76273 FLUC INTERN> 6.00954 6.74041 0.00000 4.82176 4.39182 FLUC EXTERN> 6.78169 5.49469 0.00000 1.72368 0.00000 FLUC PRESS> 0.00000 191.84182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65241910E-04 2.65241910E-04 E AT STEP 0 : -406.90229 -406.90229 CORR. COEFFICIENT : 0.65873245 0.65873245 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54366 233.06614 -641.60981 282.27249 DYNA PROP> 21.11291 -406.89143 240.08775 1.65223 156.43673 DYNA INTERN> 90.77936 117.40640 0.00000 40.27411 38.67036 DYNA EXTERN> -173.41687 -489.03271 0.00000 -266.29045 0.00000 DYNA PRESS> 0.00000 -104.29115 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 -409.19205 253.03943 -662.23147 306.46265 DYNA PROP> 20.47972 -406.78807 259.83949 2.40398 307.90245 DYNA INTERN> 71.59311 122.27676 0.00000 26.28072 34.85388 DYNA EXTERN> -165.75193 -483.92312 0.00000 -267.56090 0.00000 DYNA PRESS> 0.00000 -205.26830 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 -409.55404 240.98629 -650.54033 291.86479 DYNA PROP> 20.62504 -406.78384 247.45358 2.77020 358.49668 DYNA INTERN> 74.36579 108.12746 0.00000 42.79922 34.92511 DYNA EXTERN> -165.57289 -473.06488 0.00000 -272.12015 0.00000 DYNA PRESS> 0.00000 -238.99778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.55404 240.98629 -650.54033 291.86479 DYNA PROP> 20.62504 -405.24756 247.45358 4.30648 358.49668 DYNA INTERN> 74.36579 108.12746 0.00000 42.79922 34.92511 DYNA EXTERN> -165.57289 -473.06488 0.00000 -272.12015 0.00000 DYNA PRESS> 0.00000 -238.99778 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 -409.18586 252.71623 -661.90209 306.07122 DYNA PROP> 20.81095 -406.81646 259.60802 2.36940 683.02226 DYNA INTERN> 82.62025 108.14424 0.00000 37.15322 31.61195 DYNA EXTERN> -169.95730 -477.31196 0.00000 -274.16249 0.00000 DYNA PRESS> 0.00000 -455.34817 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 -409.05129 232.72679 -641.77808 281.86149 DYNA PROP> 20.47676 -406.79385 239.61150 2.25744 275.33317 DYNA INTERN> 75.13984 114.38915 0.00000 44.73748 35.16010 DYNA EXTERN> -162.24189 -477.03470 0.00000 -271.92806 0.00000 DYNA PRESS> 0.00000 -183.55545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05129 232.72679 -641.77808 281.86149 DYNA PROP> 20.47676 -408.14070 239.61150 0.91059 275.33317 DYNA INTERN> 75.13984 114.38915 0.00000 44.73748 35.16010 DYNA EXTERN> -162.24189 -477.03470 0.00000 -271.92806 0.00000 DYNA PRESS> 0.00000 -183.55545 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 -408.94370 246.84092 -655.78462 298.95547 DYNA PROP> 20.62951 -406.76561 253.64862 2.17809 45.46803 DYNA INTERN> 69.98029 112.42641 0.00000 39.04549 37.17419 DYNA EXTERN> -158.31418 -488.65629 0.00000 -267.44054 0.00000 DYNA PRESS> 0.00000 -30.31202 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 -409.14092 249.61155 -658.75247 302.31106 DYNA PROP> 20.29390 -406.66876 256.08134 2.47216 -495.96806 DYNA INTERN> 71.34829 101.35773 0.00000 32.10145 32.17409 DYNA EXTERN> -150.65700 -479.32210 0.00000 -265.75493 0.00000 DYNA PRESS> 0.00000 330.64538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.14092 249.61155 -658.75247 302.31106 DYNA PROP> 20.29390 -407.45601 256.08134 1.68491 -495.96806 DYNA INTERN> 71.34829 101.35773 0.00000 32.10145 32.17409 DYNA EXTERN> -150.65700 -479.32210 0.00000 -265.75493 0.00000 DYNA PRESS> 0.00000 330.64538 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 -409.84931 256.44750 -666.29681 310.59026 DYNA PROP> 19.93583 -406.68522 262.33448 3.16409 21.17386 DYNA INTERN> 79.82862 104.20035 0.00000 30.46042 27.54966 DYNA EXTERN> -156.38598 -482.03539 0.00000 -269.91448 0.00000 DYNA PRESS> 0.00000 -14.11591 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 -409.00971 245.19225 -654.20197 296.95873 DYNA PROP> 21.19719 -406.88868 252.06638 2.12104 398.44915 DYNA INTERN> 85.38590 94.42854 0.00000 34.62731 38.54506 DYNA EXTERN> -142.24604 -492.98604 0.00000 -271.95671 0.00000 DYNA PRESS> 0.00000 -265.63276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.00971 245.19225 -654.20197 296.95873 DYNA PROP> 21.19719 -408.76743 252.06638 0.24229 398.44915 DYNA INTERN> 85.38590 94.42854 0.00000 34.62731 38.54506 DYNA EXTERN> -142.24604 -492.98604 0.00000 -271.95671 0.00000 DYNA PRESS> 0.00000 -265.63276 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 -409.58591 247.68666 -657.27256 299.97978 DYNA PROP> 20.29813 -406.84560 254.06674 2.74031 350.28101 DYNA INTERN> 75.58973 111.44083 0.00000 36.28250 34.92646 DYNA EXTERN> -170.36116 -469.70215 0.00000 -275.44877 0.00000 DYNA PRESS> 0.00000 -233.52067 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 -408.52845 235.70606 -644.23452 285.46976 DYNA PROP> 22.37569 -406.98461 243.22853 1.54384 -100.17541 DYNA INTERN> 96.15281 101.33090 0.00000 34.89249 32.03222 DYNA EXTERN> -159.56411 -480.00325 0.00000 -269.07558 0.00000 DYNA PRESS> 0.00000 66.78361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.07004 242.23843 -651.30847 293.38128 AVER PROP> 20.96222 -406.79455 249.06486 2.27548 242.79590 AVER INTERN> 80.45609 107.43417 0.00000 37.76473 34.57383 AVER EXTERN> -160.33135 -480.56448 0.00000 -270.64146 0.00000 AVER PRESS> 0.00000 -161.86393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 392.00000 0.36318 8.09112 8.29835 9.79937 FLUC PROP> 0.60373 0.11279 7.88060 0.37619 253.79986 FLUC INTERN> 5.94736 6.79775 0.00000 5.73307 3.57354 FLUC EXTERN> 7.01480 7.19699 0.00000 2.70244 0.00000 FLUC PRESS> 0.00000 169.19991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31535151E-04 -1.31535151E-04 E AT STEP 0 : -406.72872 -406.72872 CORR. COEFFICIENT : -0.33663726 -0.33663726 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.52845 235.70606 -644.23452 285.46976 DYNA PROP> 22.37569 -406.16326 243.22853 2.36519 -100.17541 DYNA INTERN> 96.15281 101.33090 0.00000 34.89249 32.03222 DYNA EXTERN> -159.56411 -480.00325 0.00000 -269.07558 0.00000 DYNA PRESS> 0.00000 66.78361 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 -409.27118 239.71970 -648.99088 290.33078 DYNA PROP> 21.19645 -407.01515 246.67891 2.25603 361.14094 DYNA INTERN> 81.46862 103.70482 0.00000 35.89169 37.73239 DYNA EXTERN> -161.42360 -469.82260 0.00000 -276.54219 0.00000 DYNA PRESS> 0.00000 -240.76063 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 -408.97907 237.09086 -646.06993 287.14693 DYNA PROP> 21.60824 -407.05060 244.14222 1.92846 -24.87667 DYNA INTERN> 86.03538 98.28771 0.00000 42.84404 36.72806 DYNA EXTERN> -156.35139 -480.80176 0.00000 -272.81196 0.00000 DYNA PRESS> 0.00000 16.58445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.97907 237.09086 -646.06993 287.14693 DYNA PROP> 21.60824 -407.34450 244.14222 1.63457 -24.87667 DYNA INTERN> 86.03538 98.28771 0.00000 42.84404 36.72806 DYNA EXTERN> -156.35139 -480.80176 0.00000 -272.81196 0.00000 DYNA PRESS> 0.00000 16.58445 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 -409.34836 250.61216 -659.96052 303.52292 DYNA PROP> 20.40642 -406.94568 257.04318 2.40269 -254.09198 DYNA INTERN> 66.24529 112.99544 0.00000 36.89525 31.60329 DYNA EXTERN> -157.09502 -482.24786 0.00000 -268.35689 0.00000 DYNA PRESS> 0.00000 169.39465 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 -409.16892 248.00389 -657.17281 300.36398 DYNA PROP> 20.43202 -406.92881 254.79423 2.24011 620.13053 DYNA INTERN> 84.84044 104.56101 0.00000 42.58938 29.17429 DYNA EXTERN> -171.83038 -471.25206 0.00000 -275.25549 0.00000 DYNA PRESS> 0.00000 -413.42035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.16892 248.00389 -657.17281 300.36398 DYNA PROP> 20.43202 -406.05645 254.79423 3.11247 620.13053 DYNA INTERN> 84.84044 104.56101 0.00000 42.58938 29.17429 DYNA EXTERN> -171.83038 -471.25206 0.00000 -275.25549 0.00000 DYNA PRESS> 0.00000 -413.42035 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 -409.30484 250.80321 -660.10805 303.75431 DYNA PROP> 19.68876 -406.82376 257.13588 2.48108 161.15077 DYNA INTERN> 75.28025 111.05939 0.00000 39.44980 26.60341 DYNA EXTERN> -169.49379 -472.54301 0.00000 -270.46410 0.00000 DYNA PRESS> 0.00000 -107.43384 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 -408.72947 239.68279 -648.41227 290.28608 DYNA PROP> 20.86299 -406.88961 246.67369 1.83986 377.57452 DYNA INTERN> 80.33756 103.90060 0.00000 39.38620 31.68658 DYNA EXTERN> -153.15024 -482.16226 0.00000 -268.41071 0.00000 DYNA PRESS> 0.00000 -251.71635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.72947 239.68279 -648.41227 290.28608 DYNA PROP> 20.86299 -406.34543 246.67369 2.38405 377.57452 DYNA INTERN> 80.33756 103.90060 0.00000 39.38620 31.68658 DYNA EXTERN> -153.15024 -482.16226 0.00000 -268.41071 0.00000 DYNA PRESS> 0.00000 -251.71635 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 -409.07317 234.00141 -643.07458 283.40522 DYNA PROP> 20.55084 -406.92955 240.80131 2.14362 515.85378 DYNA INTERN> 80.68172 109.37018 0.00000 39.21579 34.72311 DYNA EXTERN> -159.58830 -476.67647 0.00000 -270.80061 0.00000 DYNA PRESS> 0.00000 -343.90252 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 -409.31716 232.64264 -641.95981 281.75958 DYNA PROP> 20.85658 -406.95219 239.21766 2.36497 -276.52137 DYNA INTERN> 79.52346 107.19934 0.00000 44.95328 33.51698 DYNA EXTERN> -159.71174 -475.40016 0.00000 -272.04096 0.00000 DYNA PRESS> 0.00000 184.34758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31716 232.64264 -641.95981 281.75958 DYNA PROP> 20.85658 -406.15990 239.21766 3.15726 -276.52137 DYNA INTERN> 79.52346 107.19934 0.00000 44.95328 33.51698 DYNA EXTERN> -159.71174 -475.40016 0.00000 -272.04096 0.00000 DYNA PRESS> 0.00000 184.34758 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 -409.54464 246.44304 -655.98768 298.47360 DYNA PROP> 19.92827 -406.84524 252.81505 2.69941 224.55453 DYNA INTERN> 80.59867 96.38317 0.00000 52.29312 31.64515 DYNA EXTERN> -160.98090 -482.51314 0.00000 -273.41375 0.00000 DYNA PRESS> 0.00000 -149.70302 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 -409.76143 248.79903 -658.56046 301.32700 DYNA PROP> 19.86762 -406.96103 255.08321 2.80040 -23.44341 DYNA INTERN> 77.25661 101.04893 0.00000 44.87105 31.45943 DYNA EXTERN> -152.71920 -489.45213 0.00000 -271.02515 0.00000 DYNA PRESS> 0.00000 15.62894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.18268 242.69701 -651.87969 293.93668 AVER PROP> 20.70200 -406.93701 249.43202 2.24568 265.11234 AVER INTERN> 79.55623 108.39973 0.00000 38.99631 33.26250 AVER EXTERN> -160.41334 -479.44797 0.00000 -272.23316 0.00000 AVER PRESS> 0.00000 -176.74156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 394.00000 0.32366 7.58084 7.76969 9.18135 FLUC PROP> 0.56371 0.06741 7.38546 0.34414 256.49391 FLUC INTERN> 5.94020 7.42851 0.00000 5.03120 3.47900 FLUC EXTERN> 6.31326 5.75480 0.00000 2.31646 0.00000 FLUC PRESS> 0.00000 170.99594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.95561389E-05 7.95561389E-05 E AT STEP 0 : -406.97682 -406.97682 CORR. COEFFICIENT : 0.34070884 0.34070884 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76143 248.79903 -658.56046 301.32700 DYNA PROP> 19.86762 -408.25680 255.08321 1.50463 -23.44341 DYNA INTERN> 77.25661 101.04893 0.00000 44.87105 31.45943 DYNA EXTERN> -152.71920 -489.45213 0.00000 -271.02515 0.00000 DYNA PRESS> 0.00000 15.62894 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 -409.01977 234.73440 -643.75417 284.29296 DYNA PROP> 21.48462 -407.04071 241.79784 1.97905 164.40690 DYNA INTERN> 91.47158 100.15748 0.00000 42.40474 33.24501 DYNA EXTERN> -156.38718 -484.14885 0.00000 -270.49695 0.00000 DYNA PRESS> 0.00000 -109.60460 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 -409.11200 231.20701 -640.31900 280.02084 DYNA PROP> 21.18469 -406.93593 237.99498 2.17606 120.03261 DYNA INTERN> 85.65287 118.54947 0.00000 31.57561 36.97402 DYNA EXTERN> -163.80021 -481.76073 0.00000 -267.51003 0.00000 DYNA PRESS> 0.00000 -80.02174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.11200 231.20701 -640.31900 280.02084 DYNA PROP> 21.18469 -408.79318 237.99498 0.31882 120.03261 DYNA INTERN> 85.65287 118.54947 0.00000 31.57561 36.97402 DYNA EXTERN> -163.80021 -481.76073 0.00000 -267.51003 0.00000 DYNA PRESS> 0.00000 -80.02174 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 -409.81066 244.59821 -654.40887 296.23927 DYNA PROP> 19.65077 -406.91798 250.83434 2.89268 336.60773 DYNA INTERN> 76.28620 111.79555 0.00000 45.77124 31.10702 DYNA EXTERN> -178.75088 -467.64776 0.00000 -272.97023 0.00000 DYNA PRESS> 0.00000 -224.40516 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 -408.52885 236.49112 -645.01997 286.42057 DYNA PROP> 21.53641 -407.05455 243.89250 1.47430 -242.38619 DYNA INTERN> 79.31746 106.14849 0.00000 34.63344 34.78452 DYNA EXTERN> -143.50033 -487.84917 0.00000 -268.55438 0.00000 DYNA PRESS> 0.00000 161.59079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03593 OLD TEMPERATURE - 286.4206 NEW TEMPERATURE - 307.3699 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.0605076 VELOCITY : 4.84170826E-14 4.04896362E-14 5.40347507E-04 ANGULAR MOMENTUM : 322.17693 -274.00320 -2.71892836E-10 KINETIC ENERGY : 5.13462951E-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> 197400 394.80000 -391.37910 253.64088 -645.01997 307.19108 DYNA PROP> 21.53641 -388.91108 261.04697 2.46802 -240.27726 DYNA INTERN> 79.31746 106.14849 0.00000 34.63344 34.78452 DYNA EXTERN> -143.50033 -487.84917 0.00000 -268.55438 0.00000 DYNA PRESS> 0.00000 160.18484 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 -391.94236 246.41079 -638.35314 298.43453 DYNA PROP> 20.94842 -389.59169 253.18742 2.35067 861.07250 DYNA INTERN> 94.65446 111.91961 0.00000 37.97892 32.57254 DYNA EXTERN> -168.01560 -474.88510 0.00000 -272.57797 0.00000 DYNA PRESS> 0.00000 -574.04833 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 -391.61292 244.72129 -636.33422 296.38834 DYNA PROP> 21.90599 -389.73813 251.85493 1.87479 -321.48587 DYNA INTERN> 87.58157 102.63458 0.00000 38.23406 35.82610 DYNA EXTERN> -147.21769 -479.47139 0.00000 -273.92146 0.00000 DYNA PRESS> 0.00000 214.32391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97526 OLD TEMPERATURE - 296.3883 NEW TEMPERATURE - 281.9024 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.0726298 VELOCITY : 6.14101685E-15 3.26488696E-15 -3.05547467E-03 ANGULAR MOMENTUM : 6.7571405 31.729655 -6.79284534E-11 KINETIC ENERGY : 1.64179975E-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> 197600 395.20000 -403.59102 232.74319 -636.33422 281.88135 DYNA PROP> 21.90599 -401.21553 239.87291 2.37549 -323.03221 DYNA INTERN> 87.58157 102.63458 0.00000 38.23406 35.82610 DYNA EXTERN> -147.21769 -479.47139 0.00000 -273.92146 0.00000 DYNA PRESS> 0.00000 215.35481 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 -404.63436 232.90868 -637.54304 282.08178 DYNA PROP> 20.91105 -402.01954 239.39501 2.61482 88.84387 DYNA INTERN> 81.69115 107.64036 0.00000 30.27162 35.40244 DYNA EXTERN> -139.65679 -477.01900 0.00000 -275.87282 0.00000 DYNA PRESS> 0.00000 -59.22925 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 -404.38312 251.68034 -656.06346 304.81663 DYNA PROP> 20.26514 -402.08081 258.39074 2.30231 169.21962 DYNA INTERN> 70.62360 115.66470 0.00000 41.53640 30.24638 DYNA EXTERN> -161.53002 -473.67028 0.00000 -278.93425 0.00000 DYNA PRESS> 0.00000 -112.81308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.38312 251.68034 -656.06346 304.81663 DYNA PROP> 20.26514 -404.01360 258.39074 0.36952 169.21962 DYNA INTERN> 70.62360 115.66470 0.00000 41.53640 30.24638 DYNA EXTERN> -161.53002 -473.67028 0.00000 -278.93425 0.00000 DYNA PRESS> 0.00000 -112.81308 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 -404.58485 256.94763 -661.53248 311.19598 DYNA PROP> 20.90442 -401.80139 263.45789 2.78345 294.36462 DYNA INTERN> 76.99229 104.66038 0.00000 28.74602 30.30237 DYNA EXTERN> -156.99581 -470.04067 0.00000 -275.19707 0.00000 DYNA PRESS> 0.00000 -196.24308 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 -403.10778 225.61896 -628.72674 273.25301 DYNA PROP> 22.66333 -401.86878 233.48787 1.23900 342.87002 DYNA INTERN> 91.14936 109.77691 0.00000 37.00736 33.05111 DYNA EXTERN> -150.53880 -478.68445 0.00000 -270.48823 0.00000 DYNA PRESS> 0.00000 -228.58002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.76761 244.96279 -648.73041 296.68083 AVER PROP> 20.93981 -401.50274 251.76055 2.26487 261.68241 AVER INTERN> 81.71342 108.57009 0.00000 36.47707 32.18689 AVER EXTERN> -156.73373 -478.05279 0.00000 -272.89136 0.00000 AVER PRESS> 0.00000 -174.45494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 396.00000 6.35582 10.03397 9.54523 12.15241 FLUC PROP> 0.63379 6.35725 9.86223 0.39023 289.84333 FLUC INTERN> 6.26965 7.67096 0.00000 5.13927 3.68031 FLUC EXTERN> 7.54668 7.05471 0.00000 3.36654 0.00000 FLUC PRESS> 0.00000 193.22889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.24734690E-03 7.24734690E-03 E AT STEP 0 : -405.13004 -405.13004 CORR. COEFFICIENT : 0.32909306 0.32909306 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.10778 225.61896 -628.72674 273.25301 DYNA PROP> 22.66333 -401.21342 233.48787 1.89436 342.87002 DYNA INTERN> 91.14936 109.77691 0.00000 37.00736 33.05111 DYNA EXTERN> -150.53880 -478.68445 0.00000 -270.48823 0.00000 DYNA PRESS> 0.00000 -228.58002 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 -403.75261 238.07411 -641.82673 288.33777 DYNA PROP> 21.46637 -401.64242 245.19563 2.11020 314.43477 DYNA INTERN> 88.75501 111.10632 0.00000 31.30641 37.06777 DYNA EXTERN> -158.01076 -482.69070 0.00000 -269.36077 0.00000 DYNA PRESS> 0.00000 -209.62318 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 -403.74899 247.68342 -651.43241 299.97586 DYNA PROP> 21.25081 -401.80226 254.72754 1.94672 95.62055 DYNA INTERN> 74.12261 111.95894 0.00000 34.14010 38.82430 DYNA EXTERN> -160.52147 -480.99874 0.00000 -268.95815 0.00000 DYNA PRESS> 0.00000 -63.74703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.74899 247.68342 -651.43241 299.97586 DYNA PROP> 21.25081 -401.58886 254.72754 2.16012 95.62055 DYNA INTERN> 74.12261 111.95894 0.00000 34.14010 38.82430 DYNA EXTERN> -160.52147 -480.99874 0.00000 -268.95815 0.00000 DYNA PRESS> 0.00000 -63.74703 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 -404.07628 243.42611 -647.50239 294.81971 DYNA PROP> 21.25048 -401.68496 250.11994 2.39132 143.78125 DYNA INTERN> 89.25618 97.91599 0.00000 41.04171 31.59007 DYNA EXTERN> -148.52837 -489.83431 0.00000 -268.94367 0.00000 DYNA PRESS> 0.00000 -95.85416 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 -404.10271 252.99077 -657.09348 306.40372 DYNA PROP> 21.22164 -401.89515 259.90154 2.20757 606.12952 DYNA INTERN> 83.83660 106.35037 0.00000 45.90865 32.50841 DYNA EXTERN> -158.12527 -496.30585 0.00000 -271.26639 0.00000 DYNA PRESS> 0.00000 -404.08635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99072 OLD TEMPERATURE - 306.4037 NEW TEMPERATURE - 300.7426 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.1943236 VELOCITY : -1.06355434E-14 -6.16828185E-15 -4.09960735E-03 ANGULAR MOMENTUM : -93.709679 254.04866 3.24402188E-11 KINETIC ENERGY : 2.95561141E-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> 198400 396.80000 -408.87594 248.21754 -657.09348 300.62274 DYNA PROP> 21.22164 -406.57611 255.12747 2.29983 605.64752 DYNA INTERN> 83.83660 106.35037 0.00000 45.90865 32.50841 DYNA EXTERN> -158.12527 -496.30585 0.00000 -271.26639 0.00000 DYNA PRESS> 0.00000 -403.76501 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 -408.95744 242.12602 -651.08346 293.24514 DYNA PROP> 20.86460 -406.78393 248.88788 2.17351 239.62247 DYNA INTERN> 87.18503 104.60960 0.00000 33.91899 29.19403 DYNA EXTERN> -155.58954 -480.59035 0.00000 -269.81123 0.00000 DYNA PRESS> 0.00000 -159.74831 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 -408.22248 222.93307 -631.15555 270.00006 DYNA PROP> 21.44390 -406.72728 230.15069 1.49519 -136.56916 DYNA INTERN> 72.34610 120.68234 0.00000 35.34056 47.12393 DYNA EXTERN> -142.55107 -497.26508 0.00000 -266.83232 0.00000 DYNA PRESS> 0.00000 91.04611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.22248 222.93307 -631.15555 270.00006 DYNA PROP> 21.44390 -405.07649 230.15069 3.14599 -136.56916 DYNA INTERN> 72.34610 120.68234 0.00000 35.34056 47.12393 DYNA EXTERN> -142.55107 -497.26508 0.00000 -266.83232 0.00000 DYNA PRESS> 0.00000 91.04611 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 -408.33001 236.91476 -645.24477 286.93364 DYNA PROP> 21.83800 -406.59916 244.07304 1.73085 -203.12468 DYNA INTERN> 84.89161 103.16061 0.00000 36.87428 33.08385 DYNA EXTERN> -148.87373 -490.64104 0.00000 -263.74033 0.00000 DYNA PRESS> 0.00000 135.41645 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 -408.93059 249.18400 -658.11459 301.79324 DYNA PROP> 20.91249 -406.46035 255.88163 2.47024 339.01214 DYNA INTERN> 84.45213 103.21864 0.00000 38.44975 24.11513 DYNA EXTERN> -154.35705 -490.69534 0.00000 -263.29785 0.00000 DYNA PRESS> 0.00000 -226.00810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.93059 249.18400 -658.11459 301.79324 DYNA PROP> 20.91249 -406.79227 255.88163 2.13832 339.01214 DYNA INTERN> 84.45213 103.21864 0.00000 38.44975 24.11513 DYNA EXTERN> -154.35705 -490.69534 0.00000 -263.29785 0.00000 DYNA PRESS> 0.00000 -226.00810 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 -408.37435 235.87238 -644.24673 285.67119 DYNA PROP> 21.87883 -406.57052 243.32953 1.80383 515.71449 DYNA INTERN> 79.98718 108.51268 0.00000 40.95536 43.80984 DYNA EXTERN> -155.59867 -490.85516 0.00000 -271.05795 0.00000 DYNA PRESS> 0.00000 -343.80966 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 -408.95589 255.12784 -664.08373 308.99198 DYNA PROP> 20.85941 -406.62698 261.91476 2.32891 238.68398 DYNA INTERN> 76.54444 109.49196 0.00000 40.55228 34.73250 DYNA EXTERN> -150.07253 -505.08213 0.00000 -270.25025 0.00000 DYNA PRESS> 0.00000 -159.12265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.93258 245.05975 -651.99233 296.79826 AVER PROP> 21.01905 -404.66249 251.86803 2.27009 235.07417 AVER INTERN> 81.05299 107.46622 0.00000 37.35593 33.76768 AVER EXTERN> -154.71054 -488.49782 0.00000 -268.42680 0.00000 AVER PRESS> 0.00000 -156.71611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 398.00000 2.43258 8.45131 8.44070 10.23561 FLUC PROP> 0.66509 2.40975 8.25388 0.40242 217.14437 FLUC INTERN> 5.85000 6.90430 0.00000 4.55075 3.79846 FLUC EXTERN> 7.22268 6.52725 0.00000 2.16437 0.00000 FLUC PRESS> 0.00000 144.76291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.03453684E-03 -7.03453684E-03 E AT STEP 0 : -401.14171 -401.14171 CORR. COEFFICIENT : -0.84269854 -0.84269854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.95589 255.12784 -664.08373 308.99198 DYNA PROP> 20.85941 -407.58643 261.91476 1.36946 238.68398 DYNA INTERN> 76.54444 109.49196 0.00000 40.55228 34.73250 DYNA EXTERN> -150.07253 -505.08213 0.00000 -270.25025 0.00000 DYNA PRESS> 0.00000 -159.12265 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 -408.52279 232.54284 -641.06563 281.63870 DYNA PROP> 21.50463 -406.61045 239.79214 1.91234 192.01048 DYNA INTERN> 86.23840 110.63583 0.00000 43.11568 29.26267 DYNA EXTERN> -159.37608 -484.34379 0.00000 -266.59834 0.00000 DYNA PRESS> 0.00000 -128.00699 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 -408.64404 249.11243 -657.75648 301.70657 DYNA PROP> 21.03931 -406.46403 255.97027 2.18001 153.56049 DYNA INTERN> 82.44180 111.33524 0.00000 33.69727 33.45091 DYNA EXTERN> -157.42712 -491.46115 0.00000 -269.79342 0.00000 DYNA PRESS> 0.00000 -102.37366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.64404 249.11243 -657.75648 301.70657 DYNA PROP> 21.03931 -403.81624 255.97027 4.82781 153.56049 DYNA INTERN> 82.44180 111.33524 0.00000 33.69727 33.45091 DYNA EXTERN> -157.42712 -491.46115 0.00000 -269.79342 0.00000 DYNA PRESS> 0.00000 -102.37366 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 -408.70522 241.59472 -650.29995 292.60167 DYNA PROP> 21.21939 -406.45227 248.33575 2.25295 -3.11090 DYNA INTERN> 79.55669 108.76703 0.00000 35.80457 34.31693 DYNA EXTERN> -142.56989 -499.92949 0.00000 -266.24579 0.00000 DYNA PRESS> 0.00000 2.07393 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 -409.39264 246.28228 -655.67492 298.27889 DYNA PROP> 20.67426 -406.62339 252.77139 2.76925 253.12934 DYNA INTERN> 84.85891 98.71775 0.00000 41.34813 41.58253 DYNA EXTERN> -155.34498 -488.76559 0.00000 -278.07167 0.00000 DYNA PRESS> 0.00000 -168.75289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.39264 246.28228 -655.67492 298.27889 DYNA PROP> 20.67426 -406.93606 252.77139 2.45658 253.12934 DYNA INTERN> 84.85891 98.71775 0.00000 41.34813 41.58253 DYNA EXTERN> -155.34498 -488.76559 0.00000 -278.07167 0.00000 DYNA PRESS> 0.00000 -168.75289 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 -409.21160 252.00679 -661.21838 305.21200 DYNA PROP> 20.47348 -406.53712 258.56909 2.67448 425.56386 DYNA INTERN> 80.26008 109.77057 0.00000 37.88048 30.57605 DYNA EXTERN> -152.12144 -491.69338 0.00000 -275.89074 0.00000 DYNA PRESS> 0.00000 -283.70924 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 -408.49610 238.93110 -647.42720 289.37569 DYNA PROP> 21.52641 -406.43561 245.88500 2.06050 123.47138 DYNA INTERN> 88.65123 101.50252 0.00000 35.85451 29.08983 DYNA EXTERN> -142.61174 -490.58316 0.00000 -269.33040 0.00000 DYNA PRESS> 0.00000 -82.31426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.49610 238.93110 -647.42720 289.37569 DYNA PROP> 21.52641 -405.46284 245.88500 3.03326 123.47138 DYNA INTERN> 88.65123 101.50252 0.00000 35.85451 29.08983 DYNA EXTERN> -142.61174 -490.58316 0.00000 -269.33040 0.00000 DYNA PRESS> 0.00000 -82.31426 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 -408.52397 236.08860 -644.61257 285.93306 DYNA PROP> 21.40743 -406.38278 243.10473 2.14120 266.00837 DYNA INTERN> 87.00437 101.63190 0.00000 31.27340 37.19696 DYNA EXTERN> -138.38993 -492.37107 0.00000 -270.95820 0.00000 DYNA PRESS> 0.00000 -177.33891 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 -409.18685 258.10058 -667.28743 312.59235 DYNA PROP> 19.96683 -406.50482 264.34655 2.68203 97.04271 DYNA INTERN> 72.60774 96.00077 0.00000 45.50876 42.76136 DYNA EXTERN> -156.41766 -494.44287 0.00000 -273.30552 0.00000 DYNA PRESS> 0.00000 -64.69514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.18685 258.10058 -667.28743 312.59235 DYNA PROP> 19.96683 -407.66202 264.34655 1.52483 97.04271 DYNA INTERN> 72.60774 96.00077 0.00000 45.50876 42.76136 DYNA EXTERN> -156.41766 -494.44287 0.00000 -273.30552 0.00000 DYNA PRESS> 0.00000 -64.69514 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 -408.60598 246.86388 -655.46986 298.98328 DYNA PROP> 20.87436 -406.45909 253.54110 2.14689 -491.13145 DYNA INTERN> 75.12154 109.51169 0.00000 40.39237 35.32737 DYNA EXTERN> -155.22587 -491.66098 0.00000 -268.93599 0.00000 DYNA PRESS> 0.00000 327.42096 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 -408.90180 244.94292 -653.84471 296.65676 DYNA PROP> 19.95105 -406.83094 251.61748 2.07086 362.39660 DYNA INTERN> 72.95946 113.43864 0.00000 44.15442 31.91900 DYNA EXTERN> -155.60385 -488.20789 0.00000 -272.50449 0.00000 DYNA PRESS> 0.00000 -241.59773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.79136 244.87914 -653.67050 296.57952 AVER PROP> 20.86132 -406.52222 251.68530 2.26914 244.61035 AVER INTERN> 81.12226 106.54883 0.00000 37.05937 34.14846 AVER EXTERN> -154.95468 -486.13386 0.00000 -271.46089 0.00000 AVER PRESS> 0.00000 -163.07357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 400.00000 0.35090 8.03661 8.24076 9.73335 FLUC PROP> 0.62306 0.08686 7.84343 0.37247 262.73644 FLUC INTERN> 5.98150 6.33711 0.00000 4.71002 4.11230 FLUC EXTERN> 6.11168 6.05630 0.00000 2.99377 0.00000 FLUC PRESS> 0.00000 175.15763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.00272397E-05 7.00272397E-05 E AT STEP 0 : -406.55727 -406.55727 CORR. COEFFICIENT : 0.23272597 0.23272597 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.90180 244.94292 -653.84471 296.65676 DYNA PROP> 19.95105 -406.36443 251.61748 2.53737 362.39660 DYNA INTERN> 72.95946 113.43864 0.00000 44.15442 31.91900 DYNA EXTERN> -155.60385 -488.20789 0.00000 -272.50449 0.00000 DYNA PRESS> 0.00000 -241.59773 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 -409.03200 236.39291 -645.42491 286.30162 DYNA PROP> 19.63506 -406.61490 242.65499 2.41710 263.14309 DYNA INTERN> 72.74146 118.45295 0.00000 32.47027 33.06957 DYNA EXTERN> -154.13114 -479.29014 0.00000 -268.73788 0.00000 DYNA PRESS> 0.00000 -175.42873 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 -408.88879 244.78342 -653.67221 296.46359 DYNA PROP> 20.48388 -406.66353 251.22120 2.22526 327.68627 DYNA INTERN> 81.07769 108.17258 0.00000 38.42619 32.40052 DYNA EXTERN> -162.30220 -476.86907 0.00000 -274.57791 0.00000 DYNA PRESS> 0.00000 -218.45751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.88879 244.78342 -653.67221 296.46359 DYNA PROP> 20.48388 -407.72149 251.22120 1.16729 327.68627 DYNA INTERN> 81.07769 108.17258 0.00000 38.42619 32.40052 DYNA EXTERN> -162.30220 -476.86907 0.00000 -274.57791 0.00000 DYNA PRESS> 0.00000 -218.45751 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 -409.56716 247.13625 -656.70341 299.31316 DYNA PROP> 19.29761 -406.87604 253.15312 2.69112 -34.14442 DYNA INTERN> 70.86604 114.58451 0.00000 37.31118 30.23384 DYNA EXTERN> -161.44380 -472.89656 0.00000 -275.35863 0.00000 DYNA PRESS> 0.00000 22.76295 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 -408.80932 223.63160 -632.44092 270.84606 DYNA PROP> 20.26075 -406.89507 230.40823 1.91426 167.93578 DYNA INTERN> 75.86059 116.96836 0.00000 43.01251 32.04360 DYNA EXTERN> -146.09312 -477.99195 0.00000 -276.24090 0.00000 DYNA PRESS> 0.00000 -111.95719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04503 OLD TEMPERATURE - 270.8461 NEW TEMPERATURE - 295.7904 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -8.9098188 VELOCITY : 8.74967356E-15 -9.42777105E-15 -5.96727894E-03 ANGULAR MOMENTUM : 15.900578 162.87866 -1.41867771E-10 KINETIC ENERGY : 6.26203496E-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> 200400 400.80000 -388.29874 244.14218 -632.44092 295.68696 DYNA PROP> 20.26075 -386.03466 250.92441 2.26408 170.43306 DYNA INTERN> 75.86059 116.96836 0.00000 43.01251 32.04360 DYNA EXTERN> -146.09312 -477.99195 0.00000 -276.24090 0.00000 DYNA PRESS> 0.00000 -113.62204 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 -388.04705 254.82149 -642.86854 308.62096 DYNA PROP> 21.13933 -385.89513 261.65177 2.15192 181.86869 DYNA INTERN> 79.38391 109.27668 0.00000 35.94404 34.44238 DYNA EXTERN> -147.39745 -479.78871 0.00000 -274.72939 0.00000 DYNA PRESS> 0.00000 -121.24579 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 -388.16283 247.14120 -635.30403 299.31916 DYNA PROP> 20.54010 -385.74501 253.67656 2.41782 275.91677 DYNA INTERN> 78.69037 103.25469 0.00000 39.07469 35.83049 DYNA EXTERN> -142.98619 -476.29918 0.00000 -272.86889 0.00000 DYNA PRESS> 0.00000 -183.94452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99192 OLD TEMPERATURE - 299.3192 NEW TEMPERATURE - 294.5028 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -8.9233553 VELOCITY : -2.32892807E-15 -5.73084237E-15 -3.24789953E-03 ANGULAR MOMENTUM : 23.112561 -4.9339539 9.73557650E-11 KINETIC ENERGY : 1.85510281E-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> 200600 401.20000 -392.15856 243.14547 -635.30403 294.47982 DYNA PROP> 20.54010 -389.98240 249.67994 2.17617 275.44587 DYNA INTERN> 78.69037 103.25469 0.00000 39.07469 35.83049 DYNA EXTERN> -142.98619 -476.29918 0.00000 -272.86889 0.00000 DYNA PRESS> 0.00000 -183.63058 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 -392.05704 248.35901 -640.41605 300.79408 DYNA PROP> 20.77734 -390.00165 255.25766 2.05539 542.72510 DYNA INTERN> 77.47965 109.70457 0.00000 47.64548 27.19116 DYNA EXTERN> -150.36754 -472.18149 0.00000 -279.88788 0.00000 DYNA PRESS> 0.00000 -361.81673 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 -392.01689 244.30597 -636.32286 295.88534 DYNA PROP> 20.32742 -389.86130 250.98478 2.15559 305.67395 DYNA INTERN> 77.02004 119.03066 0.00000 34.39799 31.68532 DYNA EXTERN> -152.03264 -470.51426 0.00000 -275.90997 0.00000 DYNA PRESS> 0.00000 -203.78264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.01689 244.30597 -636.32286 295.88534 DYNA PROP> 20.32742 -390.20281 250.98478 1.81407 305.67395 DYNA INTERN> 77.02004 119.03066 0.00000 34.39799 31.68532 DYNA EXTERN> -152.03264 -470.51426 0.00000 -275.90997 0.00000 DYNA PRESS> 0.00000 -203.78264 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 -391.53260 228.53572 -620.06832 276.78558 DYNA PROP> 21.27467 -389.96292 235.73643 1.56968 41.37331 DYNA INTERN> 93.29049 115.68219 0.00000 43.69548 33.46079 DYNA EXTERN> -151.24838 -480.57472 0.00000 -274.37417 0.00000 DYNA PRESS> 0.00000 -27.58221 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 -392.17570 257.16573 -649.34143 311.46013 DYNA PROP> 20.01417 -389.68411 263.69527 2.49160 3.42363 DYNA INTERN> 79.51571 97.45848 0.00000 45.27608 25.97943 DYNA EXTERN> -143.64004 -483.34381 0.00000 -270.58728 0.00000 DYNA PRESS> 0.00000 -2.28242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.03205 243.69277 -641.72482 295.14267 AVER PROP> 20.49606 -395.81913 250.32892 2.21292 253.23945 AVER INTERN> 78.63417 108.26758 0.00000 39.77052 34.33871 AVER EXTERN> -150.70056 -477.79467 0.00000 -274.24057 0.00000 AVER PRESS> 0.00000 -168.82630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 402.00000 9.03255 9.05821 10.35696 10.97063 FLUC PROP> 0.58138 9.05990 8.91536 0.36110 263.51479 FLUC INTERN> 5.75729 6.41645 0.00000 4.49562 3.85523 FLUC EXTERN> 5.80916 6.58416 0.00000 2.79872 0.00000 FLUC PRESS> 0.00000 175.67653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.43399213E-02 2.43399213E-02 E AT STEP 0 : -408.00126 -408.00126 CORR. COEFFICIENT : 0.77554150 0.77554150 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.17570 257.16573 -649.34143 311.46013 DYNA PROP> 20.01417 -387.01350 263.69527 5.16220 3.42363 DYNA INTERN> 79.51571 97.45848 0.00000 45.27608 25.97943 DYNA EXTERN> -143.64004 -483.34381 0.00000 -270.58728 0.00000 DYNA PRESS> 0.00000 -2.28242 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 -392.04544 254.39141 -646.43686 308.10008 DYNA PROP> 20.73032 -389.79931 261.09853 2.24613 510.38883 DYNA INTERN> 81.11594 98.87184 0.00000 41.64618 35.86648 DYNA EXTERN> -149.89116 -480.09814 0.00000 -273.94799 0.00000 DYNA PRESS> 0.00000 -340.25922 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 -392.10974 231.99621 -624.10594 280.97666 DYNA PROP> 21.21608 -389.92426 238.87964 2.18548 -4.96845 DYNA INTERN> 74.14197 115.90190 0.00000 44.82457 38.65806 DYNA EXTERN> -149.65418 -474.18353 0.00000 -273.79474 0.00000 DYNA PRESS> 0.00000 3.31230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.10974 231.99621 -624.10594 280.97666 DYNA PROP> 21.21608 -389.34852 238.87964 2.76122 -4.96845 DYNA INTERN> 74.14197 115.90190 0.00000 44.82457 38.65806 DYNA EXTERN> -149.65418 -474.18353 0.00000 -273.79474 0.00000 DYNA PRESS> 0.00000 3.31230 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 -392.03783 254.57696 -646.61479 308.32480 DYNA PROP> 21.12917 -389.97730 261.65899 2.06053 31.24853 DYNA INTERN> 69.80480 111.22294 0.00000 39.94614 40.32159 DYNA EXTERN> -148.47889 -481.42493 0.00000 -278.00643 0.00000 DYNA PRESS> 0.00000 -20.83235 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 -392.39438 262.10285 -654.49723 317.43960 DYNA PROP> 20.94578 -389.88555 268.73477 2.50883 122.41837 DYNA INTERN> 81.95874 102.55180 0.00000 42.97667 31.29827 DYNA EXTERN> -157.64368 -479.30495 0.00000 -276.33408 0.00000 DYNA PRESS> 0.00000 -81.61224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.39438 262.10285 -654.49723 317.43960 DYNA PROP> 20.94578 -389.29202 268.73477 3.10236 122.41837 DYNA INTERN> 81.95874 102.55180 0.00000 42.97667 31.29827 DYNA EXTERN> -157.64368 -479.30495 0.00000 -276.33408 0.00000 DYNA PRESS> 0.00000 -81.61224 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 -392.38076 259.97920 -652.35996 314.86760 DYNA PROP> 20.38591 -389.74668 266.37850 2.63408 -95.61988 DYNA INTERN> 77.86513 111.37508 0.00000 34.53963 34.58139 DYNA EXTERN> -161.07206 -478.27394 0.00000 -271.37518 0.00000 DYNA PRESS> 0.00000 63.74659 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 -391.96566 259.42072 -651.38639 314.19121 DYNA PROP> 21.36990 -389.65791 266.26871 2.30776 228.31477 DYNA INTERN> 84.67223 102.80724 0.00000 32.76595 35.58739 DYNA EXTERN> -155.77797 -477.83684 0.00000 -273.60438 0.00000 DYNA PRESS> 0.00000 -152.20985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98422 OLD TEMPERATURE - 314.1912 NEW TEMPERATURE - 304.3513 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.1368466 VELOCITY : 1.00397697E-14 -4.39049344E-15 -8.57247575E-03 ANGULAR MOMENTUM : 277.88452 -197.67980 3.29240142E-12 KINETIC ENERGY : 0.12923357 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.31875 251.06764 -651.38639 304.07457 DYNA PROP> 21.36990 -398.03692 257.91367 2.28183 227.28864 DYNA INTERN> 84.67223 102.80724 0.00000 32.76595 35.58739 DYNA EXTERN> -155.77797 -477.83684 0.00000 -273.60438 0.00000 DYNA PRESS> 0.00000 -151.52576 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 -400.41673 245.78383 -646.20056 297.67521 DYNA PROP> 20.26275 -398.14370 252.33980 2.27303 112.44242 DYNA INTERN> 76.91176 103.66349 0.00000 44.37993 33.33276 DYNA EXTERN> -162.61847 -473.66846 0.00000 -268.20156 0.00000 DYNA PRESS> 0.00000 -74.96161 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 -400.23812 246.61161 -646.84973 298.67776 DYNA PROP> 20.74842 -398.15771 253.49040 2.08041 281.48102 DYNA INTERN> 77.53110 103.18952 0.00000 55.04915 30.94841 DYNA EXTERN> -157.28264 -489.21256 0.00000 -267.07272 0.00000 DYNA PRESS> 0.00000 -187.65402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.23812 246.61161 -646.84973 298.67776 DYNA PROP> 20.74842 -397.75838 253.49040 2.47974 281.48102 DYNA INTERN> 77.53110 103.18952 0.00000 55.04915 30.94841 DYNA EXTERN> -157.28264 -489.21256 0.00000 -267.07272 0.00000 DYNA PRESS> 0.00000 -187.65402 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 -400.14467 241.32060 -641.46527 292.26967 DYNA PROP> 21.04914 -398.21603 248.24577 1.92864 140.98335 DYNA INTERN> 86.61900 97.24430 0.00000 44.10410 36.20493 DYNA EXTERN> -159.99853 -478.69522 0.00000 -266.94385 0.00000 DYNA PRESS> 0.00000 -93.98890 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 -400.57664 240.30770 -640.88434 291.04293 DYNA PROP> 20.33788 -398.36246 247.07104 2.21417 556.60356 DYNA INTERN> 82.31459 104.38098 0.00000 44.66552 30.98744 DYNA EXTERN> -154.69686 -475.78574 0.00000 -272.75027 0.00000 DYNA PRESS> 0.00000 -371.06904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.44086 245.74146 -641.18232 297.62389 AVER PROP> 20.72390 -393.19180 252.49055 2.24906 245.72290 AVER INTERN> 79.43736 107.22357 0.00000 42.29447 34.26436 AVER EXTERN> -153.83534 -478.38817 0.00000 -272.17858 0.00000 AVER PRESS> 0.00000 -163.81527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 404.00000 4.07782 9.05691 8.98616 10.96906 FLUC PROP> 0.53432 4.08303 8.91992 0.31986 266.22293 FLUC INTERN> 5.74823 7.17837 0.00000 5.81688 3.55239 FLUC EXTERN> 8.11949 6.44197 0.00000 3.45426 0.00000 FLUC PRESS> 0.00000 177.48195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20014526E-02 -1.20014526E-02 E AT STEP 0 : -387.18508 -387.18508 CORR. COEFFICIENT : -0.84851669 -0.84851669 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.57664 240.30770 -640.88434 291.04293 DYNA PROP> 20.33788 -397.08301 247.07104 3.49362 556.60356 DYNA INTERN> 82.31459 104.38098 0.00000 44.66552 30.98744 DYNA EXTERN> -154.69686 -475.78574 0.00000 -272.75027 0.00000 DYNA PRESS> 0.00000 -371.06904 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 -400.48333 235.28682 -635.77015 284.96200 DYNA PROP> 20.51955 -398.53546 242.39134 1.94787 283.58452 DYNA INTERN> 84.80435 108.33629 0.00000 41.44196 32.39178 DYNA EXTERN> -150.05083 -479.51479 0.00000 -273.17892 0.00000 DYNA PRESS> 0.00000 -189.05634 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 -400.00473 233.33672 -633.34145 282.60019 DYNA PROP> 22.77210 -398.29678 240.93575 1.70795 15.24896 DYNA INTERN> 88.02375 102.44017 0.00000 40.29877 34.99478 DYNA EXTERN> -159.27712 -468.57528 0.00000 -271.24653 0.00000 DYNA PRESS> 0.00000 -10.16597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.00473 233.33672 -633.34145 282.60019 DYNA PROP> 22.77210 -397.13931 240.93575 2.86542 15.24896 DYNA INTERN> 88.02375 102.44017 0.00000 40.29877 34.99478 DYNA EXTERN> -159.27712 -468.57528 0.00000 -271.24653 0.00000 DYNA PRESS> 0.00000 -10.16597 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 -399.90802 224.67103 -624.57905 272.10495 DYNA PROP> 21.70708 -398.40960 232.39425 1.49842 765.09804 DYNA INTERN> 85.00844 110.60609 0.00000 52.62706 35.69538 DYNA EXTERN> -152.43684 -480.59559 0.00000 -275.48360 0.00000 DYNA PRESS> 0.00000 -510.06536 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 -400.17974 240.33559 -640.51532 291.07670 DYNA PROP> 21.42377 -398.25995 247.76607 1.91978 276.32532 DYNA INTERN> 77.64985 113.15118 0.00000 42.58795 29.55909 DYNA EXTERN> -159.81996 -469.77644 0.00000 -273.86700 0.00000 DYNA PRESS> 0.00000 -184.21688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03455 OLD TEMPERATURE - 291.0767 NEW TEMPERATURE - 311.5365 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.0776994 VELOCITY : 1.81706895E-14 -1.51137268E-15 1.33312301E-03 ANGULAR MOMENTUM : 236.70844 198.12474 -1.23352485E-10 KINETIC ENERGY : 3.12538310E-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> 202400 404.80000 -383.36411 257.15121 -640.51532 311.44254 DYNA PROP> 21.42377 -380.88416 264.58914 2.47995 278.58666 DYNA INTERN> 77.64985 113.15118 0.00000 42.58795 29.55909 DYNA EXTERN> -159.81996 -469.77644 0.00000 -273.86700 0.00000 DYNA PRESS> 0.00000 -185.72444 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 -383.76553 256.38553 -640.15106 310.51521 DYNA PROP> 21.34191 -381.08389 263.24903 2.68164 587.21417 DYNA INTERN> 95.17024 97.13289 0.00000 33.62716 34.95197 DYNA EXTERN> -146.07092 -485.86629 0.00000 -269.09612 0.00000 DYNA PRESS> 0.00000 -391.47611 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 -383.38414 247.75161 -631.13575 300.05844 DYNA PROP> 21.45929 -380.96682 254.77962 2.41732 551.89300 DYNA INTERN> 87.41870 99.43435 0.00000 43.61963 38.05597 DYNA EXTERN> -146.96697 -483.26529 0.00000 -269.43214 0.00000 DYNA PRESS> 0.00000 -367.92867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -383.38414 247.75161 -631.13575 300.05844 DYNA PROP> 21.45929 -380.26735 254.77962 3.11678 551.89300 DYNA INTERN> 87.41870 99.43435 0.00000 43.61963 38.05597 DYNA EXTERN> -146.96697 -483.26529 0.00000 -269.43214 0.00000 DYNA PRESS> 0.00000 -367.92867 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 -383.66586 256.88962 -640.55549 311.12573 DYNA PROP> 21.32427 -380.87727 263.71692 2.78860 61.24416 DYNA INTERN> 76.49286 100.26608 0.00000 41.16595 37.23346 DYNA EXTERN> -152.36316 -475.56243 0.00000 -267.78825 0.00000 DYNA PRESS> 0.00000 -40.82944 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 -383.75089 254.21849 -637.96938 307.89064 DYNA PROP> 20.24430 -380.91776 260.81113 2.83314 238.72280 DYNA INTERN> 76.78396 100.76212 0.00000 43.12061 38.08277 DYNA EXTERN> -150.34727 -474.80256 0.00000 -271.56900 0.00000 DYNA PRESS> 0.00000 -159.14854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98749 OLD TEMPERATURE - 307.8906 NEW TEMPERATURE - 300.2382 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1115289 VELOCITY : 1.04785980E-14 -2.16920490E-15 -2.89815952E-03 ANGULAR MOMENTUM : 129.14512 -16.865361 -2.04939554E-10 KINETIC ENERGY : 1.47709144E-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> 202800 405.60000 -390.09731 247.87206 -637.96938 300.20433 DYNA PROP> 20.24430 -387.90282 254.46311 2.19450 237.88098 DYNA INTERN> 76.78396 100.76212 0.00000 43.12061 38.08277 DYNA EXTERN> -150.34727 -474.80256 0.00000 -271.56900 0.00000 DYNA PRESS> 0.00000 -158.58732 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 -389.20182 242.43377 -631.63559 293.61786 DYNA PROP> 21.26077 -387.48851 249.82926 1.71332 170.85254 DYNA INTERN> 94.23022 109.21807 0.00000 45.40598 28.56970 DYNA EXTERN> -163.33389 -472.13641 0.00000 -273.58927 0.00000 DYNA PRESS> 0.00000 -113.90169 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 -390.09470 254.63918 -644.73388 308.40016 DYNA PROP> 20.52726 -387.32831 261.27759 2.76639 44.00595 DYNA INTERN> 79.50695 111.18251 0.00000 33.83657 28.57628 DYNA EXTERN> -149.30440 -478.84882 0.00000 -269.68296 0.00000 DYNA PRESS> 0.00000 -29.33730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.55164 245.26636 -636.81800 297.04849 AVER PROP> 21.16620 -389.21150 252.28549 2.34013 258.65210 AVER INTERN> 82.57353 107.81364 0.00000 43.12045 34.25494 AVER EXTERN> -153.77708 -479.37132 0.00000 -271.43215 0.00000 AVER PRESS> 0.00000 -172.43473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 406.00000 7.77975 9.47360 9.63115 11.47372 FLUC PROP> 0.65700 7.80081 9.29171 0.41609 265.50144 FLUC INTERN> 6.40074 6.87868 0.00000 4.14340 3.94734 FLUC EXTERN> 6.97445 6.92201 0.00000 1.97720 0.00000 FLUC PRESS> 0.00000 177.00096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88772640E-02 1.88772640E-02 E AT STEP 0 : -398.65958 -398.65958 CORR. COEFFICIENT : 0.69856784 0.69856784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.09470 254.63918 -644.73388 308.40016 DYNA PROP> 20.52726 -385.47869 261.27759 4.61601 44.00595 DYNA INTERN> 79.50695 111.18251 0.00000 33.83657 28.57628 DYNA EXTERN> -149.30440 -478.84882 0.00000 -269.68296 0.00000 DYNA PRESS> 0.00000 -29.33730 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 -389.92244 250.67262 -640.59506 303.59615 DYNA PROP> 21.28839 -387.42141 257.62725 2.50103 179.60621 DYNA INTERN> 86.57102 105.08256 0.00000 42.34553 28.75777 DYNA EXTERN> -147.47039 -487.98589 0.00000 -267.89567 0.00000 DYNA PRESS> 0.00000 -119.73748 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 -390.03218 255.87240 -645.90457 309.89374 DYNA PROP> 20.92367 -387.37717 262.80549 2.65501 122.37740 DYNA INTERN> 83.51276 110.76193 0.00000 30.18747 36.79217 DYNA EXTERN> -141.85136 -494.33595 0.00000 -270.97158 0.00000 DYNA PRESS> 0.00000 -81.58494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98801 OLD TEMPERATURE - 309.8937 NEW TEMPERATURE - 302.5068 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1401764 VELOCITY : -1.97532747E-15 -1.06163514E-14 -3.15915216E-03 ANGULAR MOMENTUM : 126.79877 13.845705 2.39927673E-11 KINETIC ENERGY : 1.75510821E-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> 203200 406.40000 -396.16150 249.74307 -645.90457 302.47035 DYNA PROP> 20.92367 -393.84839 256.67461 2.31311 121.61927 DYNA INTERN> 83.51276 110.76193 0.00000 30.18747 36.79217 DYNA EXTERN> -141.85136 -494.33595 0.00000 -270.97158 0.00000 DYNA PRESS> 0.00000 -81.07952 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 -396.28434 260.41551 -656.69985 315.39601 DYNA PROP> 21.04110 -393.69483 267.18194 2.58951 232.30476 DYNA INTERN> 78.95618 102.65452 0.00000 33.37894 29.86004 DYNA EXTERN> -163.33078 -468.27633 0.00000 -269.94243 0.00000 DYNA PRESS> 0.00000 -154.86984 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 -395.93565 242.45374 -638.38939 293.64205 DYNA PROP> 21.64927 -393.71446 249.63047 2.22119 245.02922 DYNA INTERN> 82.87267 117.10454 0.00000 33.83811 34.13304 DYNA EXTERN> -159.58769 -477.93610 0.00000 -268.81396 0.00000 DYNA PRESS> 0.00000 -163.35281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.93565 242.45374 -638.38939 293.64205 DYNA PROP> 21.64927 -392.77204 249.63047 3.16361 245.02922 DYNA INTERN> 82.87267 117.10454 0.00000 33.83811 34.13304 DYNA EXTERN> -159.58769 -477.93610 0.00000 -268.81396 0.00000 DYNA PRESS> 0.00000 -163.35281 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 -396.12590 257.61243 -653.73833 312.00113 DYNA PROP> 21.22109 -393.70602 264.61128 2.41988 397.87649 DYNA INTERN> 76.88824 115.52728 0.00000 29.84283 31.91692 DYNA EXTERN> -158.26376 -478.87100 0.00000 -270.77884 0.00000 DYNA PRESS> 0.00000 -265.25099 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 -396.41529 252.69980 -649.11509 306.05132 DYNA PROP> 19.92755 -393.70048 259.23162 2.71481 285.41557 DYNA INTERN> 73.19584 101.39007 0.00000 42.22213 38.28730 DYNA EXTERN> -157.32766 -474.44474 0.00000 -272.43803 0.00000 DYNA PRESS> 0.00000 -190.27704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.41529 252.69980 -649.11509 306.05132 DYNA PROP> 19.92755 -393.88680 259.23162 2.52849 285.41557 DYNA INTERN> 73.19584 101.39007 0.00000 42.22213 38.28730 DYNA EXTERN> -157.32766 -474.44474 0.00000 -272.43803 0.00000 DYNA PRESS> 0.00000 -190.27704 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 -395.90104 237.03812 -632.93916 287.08305 DYNA PROP> 21.46659 -393.88507 244.32679 2.01597 342.41182 DYNA INTERN> 75.23028 127.53092 0.00000 40.48866 31.40161 DYNA EXTERN> -157.17087 -472.32704 0.00000 -278.09272 0.00000 DYNA PRESS> 0.00000 -228.27455 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 -396.13034 247.80555 -643.93589 300.12377 DYNA PROP> 21.02917 -393.64646 254.78685 2.48389 395.65794 DYNA INTERN> 95.39868 106.56151 0.00000 38.65117 26.15287 DYNA EXTERN> -147.05473 -488.79971 0.00000 -274.84569 0.00000 DYNA PRESS> 0.00000 -263.77196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.13034 247.80555 -643.93589 300.12377 DYNA PROP> 21.02917 -391.66952 254.78685 4.46083 395.65794 DYNA INTERN> 95.39868 106.56151 0.00000 38.65117 26.15287 DYNA EXTERN> -147.05473 -488.79971 0.00000 -274.84569 0.00000 DYNA PRESS> 0.00000 -263.77196 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 -396.75590 257.65781 -654.41371 312.05609 DYNA PROP> 19.79963 -393.63341 263.86599 3.12249 265.92705 DYNA INTERN> 68.99059 113.54982 0.00000 40.69481 26.93392 DYNA EXTERN> -143.79039 -486.95927 0.00000 -273.83318 0.00000 DYNA PRESS> 0.00000 -177.28470 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 -396.13728 244.25142 -640.38869 295.81927 DYNA PROP> 21.13040 -393.89609 251.23573 2.24119 189.89739 DYNA INTERN> 82.16751 113.57083 0.00000 41.72095 26.72953 DYNA EXTERN> -147.13803 -484.16745 0.00000 -273.27204 0.00000 DYNA PRESS> 0.00000 -126.59826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.81055 247.12401 -641.93456 299.29834 AVER PROP> 21.13273 -392.46831 254.15428 2.34224 254.41561 AVER INTERN> 82.66889 111.83614 0.00000 37.88437 32.38462 AVER EXTERN> -153.03150 -481.93216 0.00000 -271.74493 0.00000 AVER PRESS> 0.00000 -169.61041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 408.00000 2.55101 8.48740 8.58080 10.27931 FLUC PROP> 0.63534 2.53010 8.25471 0.40938 256.35671 FLUC INTERN> 6.29553 6.60788 0.00000 4.76325 3.75565 FLUC EXTERN> 6.57541 6.73158 0.00000 3.08296 0.00000 FLUC PRESS> 0.00000 170.90447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.13649199E-03 -6.13649199E-03 E AT STEP 0 : -389.39700 -389.39700 CORR. COEFFICIENT : -0.70015205 -0.70015205 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.13728 244.25142 -640.38869 295.81927 DYNA PROP> 21.13040 -394.54133 251.23573 1.59595 189.89739 DYNA INTERN> 82.16751 113.57083 0.00000 41.72095 26.72953 DYNA EXTERN> -147.13803 -484.16745 0.00000 -273.27204 0.00000 DYNA PRESS> 0.00000 -126.59826 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 -395.34021 233.46998 -628.81019 282.76158 DYNA PROP> 22.04845 -393.74628 241.11244 1.59393 120.61691 DYNA INTERN> 92.47486 115.81856 0.00000 37.93085 36.79749 DYNA EXTERN> -151.08318 -489.80920 0.00000 -270.93958 0.00000 DYNA PRESS> 0.00000 -80.41127 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 -396.14991 251.35118 -647.50110 304.41798 DYNA PROP> 20.71882 -393.56739 258.11009 2.58252 -73.31882 DYNA INTERN> 75.50847 115.46986 0.00000 29.06021 38.49598 DYNA EXTERN> -149.07282 -486.06580 0.00000 -270.89699 0.00000 DYNA PRESS> 0.00000 48.87922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.14991 251.35118 -647.50110 304.41798 DYNA PROP> 20.71882 -392.55253 258.11009 3.59738 -73.31882 DYNA INTERN> 75.50847 115.46986 0.00000 29.06021 38.49598 DYNA EXTERN> -149.07282 -486.06580 0.00000 -270.89699 0.00000 DYNA PRESS> 0.00000 48.87922 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 -395.36169 225.89732 -621.25902 273.59014 DYNA PROP> 21.97810 -393.52060 233.39732 1.84110 -44.82159 DYNA INTERN> 75.87902 121.62674 0.00000 42.48237 37.18788 DYNA EXTERN> -141.76016 -484.35929 0.00000 -272.31558 0.00000 DYNA PRESS> 0.00000 29.88106 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 -396.06533 252.76503 -648.83036 306.13032 DYNA PROP> 20.90784 -393.46314 259.56159 2.60219 294.20737 DYNA INTERN> 76.44112 110.82668 0.00000 35.40768 32.11712 DYNA EXTERN> -146.16936 -484.80936 0.00000 -272.64424 0.00000 DYNA PRESS> 0.00000 -196.13825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.06533 252.76503 -648.83036 306.13032 DYNA PROP> 20.90784 -395.23240 259.56159 0.83292 294.20737 DYNA INTERN> 76.44112 110.82668 0.00000 35.40768 32.11712 DYNA EXTERN> -146.16936 -484.80936 0.00000 -272.64424 0.00000 DYNA PRESS> 0.00000 -196.13825 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 -395.11688 244.43946 -639.55634 296.04700 DYNA PROP> 22.26705 -393.48591 252.20807 1.63097 -202.32429 DYNA INTERN> 83.18088 115.99658 0.00000 35.45301 30.43044 DYNA EXTERN> -145.43723 -487.99295 0.00000 -271.18707 0.00000 DYNA PRESS> 0.00000 134.88286 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 -396.36154 237.11482 -633.47636 287.17594 DYNA PROP> 20.97737 -393.68249 243.99023 2.67905 396.34438 DYNA INTERN> 85.22935 109.30955 0.00000 46.55787 33.84246 DYNA EXTERN> -153.74503 -479.00243 0.00000 -275.66812 0.00000 DYNA PRESS> 0.00000 -264.22959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.36154 237.11482 -633.47636 287.17594 DYNA PROP> 20.97737 -391.50786 243.99023 4.85369 396.34438 DYNA INTERN> 85.22935 109.30955 0.00000 46.55787 33.84246 DYNA EXTERN> -153.74503 -479.00243 0.00000 -275.66812 0.00000 DYNA PRESS> 0.00000 -264.22959 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 -396.07046 242.16813 -638.23859 293.29614 DYNA PROP> 20.72374 -393.82595 249.44553 2.24451 -380.52672 DYNA INTERN> 74.45170 117.17972 0.00000 40.24869 37.89163 DYNA EXTERN> -143.93997 -489.70033 0.00000 -274.37002 0.00000 DYNA PRESS> 0.00000 253.68448 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 -396.63439 255.86400 -652.49838 309.88356 DYNA PROP> 20.24400 -393.70943 262.40645 2.92495 -134.83785 DYNA INTERN> 71.35996 108.97412 0.00000 41.73897 32.76994 DYNA EXTERN> -157.58210 -474.50926 0.00000 -275.25002 0.00000 DYNA PRESS> 0.00000 89.89190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.63439 255.86400 -652.49838 309.88356 DYNA PROP> 20.24400 -393.42626 262.40645 3.20812 -134.83785 DYNA INTERN> 71.35996 108.97412 0.00000 41.73897 32.76994 DYNA EXTERN> -157.58210 -474.50926 0.00000 -275.25002 0.00000 DYNA PRESS> 0.00000 89.89190 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 -395.82808 236.15530 -631.98338 286.01385 DYNA PROP> 21.31315 -393.79001 243.50597 2.03807 705.32095 DYNA INTERN> 87.06937 107.50835 0.00000 46.38814 36.48420 DYNA EXTERN> -153.63618 -481.45251 0.00000 -274.34476 0.00000 DYNA PRESS> 0.00000 -470.21397 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 -395.54167 235.90166 -631.44333 285.70666 DYNA PROP> 21.89281 -393.72942 243.54415 1.81225 313.46953 DYNA INTERN> 85.09694 119.51266 0.00000 35.70938 40.81283 DYNA EXTERN> -155.73375 -483.68636 0.00000 -273.15503 0.00000 DYNA PRESS> 0.00000 -208.97968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.02523 244.07201 -640.09724 295.60198 AVER PROP> 21.06549 -393.67413 251.12592 2.35110 246.17044 AVER INTERN> 81.53209 110.75353 0.00000 38.48139 35.82164 AVER EXTERN> -151.10726 -482.02006 0.00000 -273.55857 0.00000 AVER PRESS> 0.00000 -164.11363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 410.00000 0.39767 8.57031 8.81101 10.37973 FLUC PROP> 0.59744 0.14664 8.34453 0.40204 259.99785 FLUC INTERN> 5.94786 7.34773 0.00000 4.24708 4.02919 FLUC EXTERN> 7.39945 7.06042 0.00000 1.83614 0.00000 FLUC PRESS> 0.00000 173.33190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18786785E-04 -1.18786785E-04 E AT STEP 0 : -393.61468 -393.61468 CORR. COEFFICIENT : -0.23384105 -0.23384105 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.54167 235.90166 -631.44333 285.70666 DYNA PROP> 21.89281 -393.09287 243.54415 2.44879 313.46953 DYNA INTERN> 85.09694 119.51266 0.00000 35.70938 40.81283 DYNA EXTERN> -155.73375 -483.68636 0.00000 -273.15503 0.00000 DYNA PRESS> 0.00000 -208.97968 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 -396.25460 243.16135 -639.41595 294.49906 DYNA PROP> 21.06771 -393.74234 249.98528 2.51226 154.07144 DYNA INTERN> 79.36719 100.11134 0.00000 53.06124 34.48395 DYNA EXTERN> -163.83650 -466.03827 0.00000 -276.56489 0.00000 DYNA PRESS> 0.00000 -102.71429 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 -395.33150 240.39896 -635.73046 291.15345 DYNA PROP> 21.93961 -393.69372 248.11419 1.63779 409.00332 DYNA INTERN> 85.58917 111.30712 0.00000 39.92917 42.82286 DYNA EXTERN> -154.98508 -486.54459 0.00000 -273.84912 0.00000 DYNA PRESS> 0.00000 -272.66888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.33150 240.39896 -635.73046 291.15345 DYNA PROP> 21.93961 -393.06981 248.11419 2.26169 409.00332 DYNA INTERN> 85.58917 111.30712 0.00000 39.92917 42.82286 DYNA EXTERN> -154.98508 -486.54459 0.00000 -273.84912 0.00000 DYNA PRESS> 0.00000 -272.66888 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 -395.63896 255.82853 -651.46749 309.84060 DYNA PROP> 21.08603 -393.44246 263.00796 2.19650 329.75961 DYNA INTERN> 82.00558 106.04160 0.00000 37.82387 30.23232 DYNA EXTERN> -157.48023 -476.76127 0.00000 -273.32937 0.00000 DYNA PRESS> 0.00000 -219.83974 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 -395.90658 252.55010 -648.45668 305.87002 DYNA PROP> 19.80421 -393.48534 259.25170 2.42124 289.93109 DYNA INTERN> 81.82507 110.72709 0.00000 34.92433 39.74282 DYNA EXTERN> -167.20367 -477.03758 0.00000 -271.43474 0.00000 DYNA PRESS> 0.00000 -193.28739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.90658 252.55010 -648.45668 305.87002 DYNA PROP> 19.80421 -392.52215 259.25170 3.38443 289.93109 DYNA INTERN> 81.82507 110.72709 0.00000 34.92433 39.74282 DYNA EXTERN> -167.20367 -477.03758 0.00000 -271.43474 0.00000 DYNA PRESS> 0.00000 -193.28739 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 -395.97312 247.99430 -643.96742 300.35237 DYNA PROP> 20.75925 -393.50253 254.86940 2.47059 243.87883 DYNA INTERN> 75.17341 119.55303 0.00000 36.70547 41.29150 DYNA EXTERN> -166.01488 -482.20307 0.00000 -268.47288 0.00000 DYNA PRESS> 0.00000 -162.58588 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 -395.72917 244.25787 -639.98704 295.82708 DYNA PROP> 21.78641 -393.38371 251.44907 2.34546 391.10427 DYNA INTERN> 89.54133 106.67710 0.00000 35.90308 41.12938 DYNA EXTERN> -157.60139 -487.56685 0.00000 -268.06970 0.00000 DYNA PRESS> 0.00000 -260.73618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.72917 244.25787 -639.98704 295.82708 DYNA PROP> 21.78641 -395.26164 251.44907 0.46753 391.10427 DYNA INTERN> 89.54133 106.67710 0.00000 35.90308 41.12938 DYNA EXTERN> -157.60139 -487.56685 0.00000 -268.06970 0.00000 DYNA PRESS> 0.00000 -260.73618 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 -395.65714 253.86441 -649.52154 307.46180 DYNA PROP> 21.16260 -393.39606 261.00180 2.26108 511.29869 DYNA INTERN> 86.82391 107.37827 0.00000 43.10489 34.10792 DYNA EXTERN> -165.81365 -484.65941 0.00000 -270.46347 0.00000 DYNA PRESS> 0.00000 -340.86580 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 -395.64193 256.38673 -652.02866 310.51666 DYNA PROP> 21.10658 -393.36850 263.58429 2.27343 326.20632 DYNA INTERN> 77.85740 117.37058 0.00000 34.68867 34.79513 DYNA EXTERN> -156.92034 -489.78826 0.00000 -270.03184 0.00000 DYNA PRESS> 0.00000 -217.47088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99333 OLD TEMPERATURE - 310.5167 NEW TEMPERATURE - 306.3866 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.5822281 VELOCITY : -5.66745815E-15 4.12808814E-14 -6.64962716E-03 ANGULAR MOMENTUM : 234.31721 -347.98706 -1.50609054E-10 KINETIC ENERGY : 7.77602056E-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> 205800 411.60000 -399.30523 252.72343 -652.02866 306.07993 DYNA PROP> 21.10658 -396.90490 259.92002 2.40033 325.74656 DYNA INTERN> 77.85740 117.37058 0.00000 34.68867 34.79513 DYNA EXTERN> -156.92034 -489.78826 0.00000 -270.03184 0.00000 DYNA PRESS> 0.00000 -217.16437 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 -399.36477 245.15160 -644.51637 296.90950 DYNA PROP> 21.44690 -397.20954 252.34739 2.15523 87.66070 DYNA INTERN> 82.88999 103.03161 0.00000 38.42217 43.06227 DYNA EXTERN> -146.08399 -495.09389 0.00000 -270.74454 0.00000 DYNA PRESS> 0.00000 -58.44047 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 -399.10956 239.76440 -638.87396 290.38492 DYNA PROP> 22.11092 -397.37068 247.31260 1.73888 70.58529 DYNA INTERN> 88.32358 116.03272 0.00000 35.24684 35.36362 DYNA EXTERN> -147.61943 -496.42365 0.00000 -269.79764 0.00000 DYNA PRESS> 0.00000 -47.05686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.59809 247.51297 -644.11106 299.76941 AVER PROP> 20.98609 -394.24971 254.55709 2.34838 231.22974 AVER INTERN> 80.97584 110.93873 0.00000 38.23957 36.16992 AVER EXTERN> -156.06067 -483.65546 0.00000 -270.71898 0.00000 AVER PRESS> 0.00000 -154.15316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 412.00000 1.52054 8.56563 8.86541 10.37405 FLUC PROP> 0.61676 1.48455 8.36353 0.36618 254.68445 FLUC INTERN> 6.10722 6.66282 0.00000 3.79859 4.43672 FLUC EXTERN> 7.38027 7.03520 0.00000 2.55369 0.00000 FLUC PRESS> 0.00000 169.78963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.27734543E-03 -3.27734543E-03 E AT STEP 0 : -392.60940 -392.60940 CORR. COEFFICIENT : -0.63728810 -0.63728810 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.10956 239.76440 -638.87396 290.38492 DYNA PROP> 22.11092 -395.66533 247.31260 3.44423 70.58529 DYNA INTERN> 88.32358 116.03272 0.00000 35.24684 35.36362 DYNA EXTERN> -147.61943 -496.42365 0.00000 -269.79764 0.00000 DYNA PRESS> 0.00000 -47.05686 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 -399.35553 251.22358 -650.57910 304.26343 DYNA PROP> 21.21922 -397.12447 258.39012 2.23106 168.60160 DYNA INTERN> 78.71316 112.19509 0.00000 33.43516 35.85250 DYNA EXTERN> -158.12353 -483.97241 0.00000 -268.67907 0.00000 DYNA PRESS> 0.00000 -112.40107 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 -399.65247 234.10501 -633.75748 283.53068 DYNA PROP> 20.99164 -397.27390 240.97727 2.37857 590.88188 DYNA INTERN> 82.00203 111.20063 0.00000 41.70329 40.44487 DYNA EXTERN> -173.16422 -460.32103 0.00000 -275.62305 0.00000 DYNA PRESS> 0.00000 -393.92125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99034 OLD TEMPERATURE - 283.5307 NEW TEMPERATURE - 278.0788 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6203660 VELOCITY : -1.90884980E-15 3.33608372E-15 -4.72732429E-03 ANGULAR MOMENTUM : 64.650502 -13.022179 -2.51679274E-11 KINETIC ENERGY : 3.93000949E-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> 206200 412.40000 -404.19656 229.56092 -633.75748 278.02722 DYNA PROP> 20.99164 -401.90278 236.43207 2.29378 590.30372 DYNA INTERN> 82.00203 111.20063 0.00000 41.70329 40.44487 DYNA EXTERN> -173.16422 -460.32103 0.00000 -275.62305 0.00000 DYNA PRESS> 0.00000 -393.53582 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 -404.06542 236.82986 -640.89529 286.83083 DYNA PROP> 21.18888 -401.98250 244.07208 2.08292 614.31811 DYNA INTERN> 86.04915 112.66265 0.00000 37.48978 29.79978 DYNA EXTERN> -160.43920 -473.50059 0.00000 -272.95686 0.00000 DYNA PRESS> 0.00000 -409.54540 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 -403.28748 224.87489 -628.16237 272.35185 DYNA PROP> 22.91741 -402.04899 233.09551 1.23849 686.90825 DYNA INTERN> 87.77417 113.20029 0.00000 37.36641 41.93068 DYNA EXTERN> -159.12743 -477.38165 0.00000 -271.92484 0.00000 DYNA PRESS> 0.00000 -457.93883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.28748 224.87489 -628.16237 272.35185 DYNA PROP> 22.91741 -400.43272 233.09551 2.85476 686.90825 DYNA INTERN> 87.77417 113.20029 0.00000 37.36641 41.93068 DYNA EXTERN> -159.12743 -477.38165 0.00000 -271.92484 0.00000 DYNA PRESS> 0.00000 -457.93883 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 -404.93597 257.80839 -662.74435 312.23846 DYNA PROP> 20.46581 -402.00665 264.44759 2.92932 46.18236 DYNA INTERN> 74.08655 105.20267 0.00000 32.76414 33.96116 DYNA EXTERN> -147.24110 -490.60113 0.00000 -270.91664 0.00000 DYNA PRESS> 0.00000 -30.78824 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 -404.55187 250.51744 -655.06931 303.40821 DYNA PROP> 21.22301 -401.93104 257.55358 2.62083 -127.64998 DYNA INTERN> 80.39442 101.12357 0.00000 42.22524 26.24306 DYNA EXTERN> -148.77820 -484.49278 0.00000 -271.78463 0.00000 DYNA PRESS> 0.00000 85.09999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.55187 250.51744 -655.06931 303.40821 DYNA PROP> 21.22301 -402.29695 257.55358 2.25493 -127.64998 DYNA INTERN> 80.39442 101.12357 0.00000 42.22524 26.24306 DYNA EXTERN> -148.77820 -484.49278 0.00000 -271.78463 0.00000 DYNA PRESS> 0.00000 85.09999 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 -404.16442 226.58295 -630.74736 274.42052 DYNA PROP> 21.56587 -401.93457 233.82594 2.22984 -247.85760 DYNA INTERN> 77.75419 108.60661 0.00000 46.61007 39.06326 DYNA EXTERN> -134.46851 -499.55272 0.00000 -268.76027 0.00000 DYNA PRESS> 0.00000 165.23840 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 -404.79359 259.70160 -664.49519 314.53138 DYNA PROP> 20.33911 -401.77483 266.36326 3.01876 203.83613 DYNA INTERN> 68.77059 104.87261 0.00000 38.02082 31.44114 DYNA EXTERN> -143.48667 -494.66261 0.00000 -269.45106 0.00000 DYNA PRESS> 0.00000 -135.89075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79359 259.70160 -664.49519 314.53138 DYNA PROP> 20.33911 -398.42672 266.36326 6.36688 203.83613 DYNA INTERN> 68.77059 104.87261 0.00000 38.02082 31.44114 DYNA EXTERN> -143.48667 -494.66261 0.00000 -269.45106 0.00000 DYNA PRESS> 0.00000 -135.89075 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 -404.71309 247.41091 -652.12400 299.64581 DYNA PROP> 20.72719 -401.74555 254.17008 2.96754 -175.67277 DYNA INTERN> 78.54655 109.63339 0.00000 45.04557 34.70629 DYNA EXTERN> -157.10100 -494.95954 0.00000 -267.99525 0.00000 DYNA PRESS> 0.00000 117.11518 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 -404.92058 258.35153 -663.27211 312.89628 DYNA PROP> 20.65887 -401.74587 265.04226 3.17471 -11.20595 DYNA INTERN> 76.64506 101.62505 0.00000 39.01945 37.00660 DYNA EXTERN> -157.37333 -492.94585 0.00000 -267.24909 0.00000 DYNA PRESS> 0.00000 7.47064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.36052 243.88988 -647.25040 295.38139 AVER PROP> 21.36857 -400.98632 251.01313 2.37420 266.55449 AVER INTERN> 83.02385 108.08475 0.00000 37.86282 35.16419 AVER EXTERN> -154.26469 -485.96107 0.00000 -271.16025 0.00000 AVER PRESS> 0.00000 -177.70299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 414.00000 1.93373 9.26241 9.06193 11.21795 FLUC PROP> 0.66674 1.87742 9.03901 0.41654 290.50949 FLUC INTERN> 6.56780 7.33845 0.00000 4.35125 4.09696 FLUC EXTERN> 7.70647 8.82617 0.00000 2.07313 0.00000 FLUC PRESS> 0.00000 193.67299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.36909993E-03 -4.36909993E-03 E AT STEP 0 : -398.79958 -398.79958 CORR. COEFFICIENT : -0.67180122 -0.67180122 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92058 258.35153 -663.27211 312.89628 DYNA PROP> 20.65887 -404.52102 265.04226 0.39957 -11.20595 DYNA INTERN> 76.64506 101.62505 0.00000 39.01945 37.00660 DYNA EXTERN> -157.37333 -492.94585 0.00000 -267.24909 0.00000 DYNA PRESS> 0.00000 7.47064 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 -404.29014 248.75928 -653.04942 301.27885 DYNA PROP> 21.51267 -401.82337 255.75536 2.46677 -203.69625 DYNA INTERN> 79.18359 110.66410 0.00000 27.60024 37.43734 DYNA EXTERN> -161.97045 -472.38834 0.00000 -273.57590 0.00000 DYNA PRESS> 0.00000 135.79750 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 -403.99425 241.63671 -645.63096 292.65252 DYNA PROP> 21.25429 -401.64750 248.89591 2.34675 410.29163 DYNA INTERN> 84.25262 107.05527 0.00000 38.54019 35.29898 DYNA EXTERN> -156.13720 -484.20301 0.00000 -270.43782 0.00000 DYNA PRESS> 0.00000 -273.52775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.99425 241.63671 -645.63096 292.65252 DYNA PROP> 21.25429 -401.65365 248.89591 2.34060 410.29163 DYNA INTERN> 84.25262 107.05527 0.00000 38.54019 35.29898 DYNA EXTERN> -156.13720 -484.20301 0.00000 -270.43782 0.00000 DYNA PRESS> 0.00000 -273.52775 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 -404.11779 235.65949 -639.77728 285.41336 DYNA PROP> 21.39239 -401.66086 242.81446 2.45693 401.01413 DYNA INTERN> 79.25123 113.42931 0.00000 39.37460 32.65068 DYNA EXTERN> -157.91311 -473.70125 0.00000 -272.86875 0.00000 DYNA PRESS> 0.00000 -267.34276 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 -404.86035 251.33320 -656.19355 304.39619 DYNA PROP> 20.68165 -401.77600 257.90456 3.08435 7.65349 DYNA INTERN> 72.08440 106.75094 0.00000 34.35631 37.81377 DYNA EXTERN> -142.92890 -491.93448 0.00000 -272.33558 0.00000 DYNA PRESS> 0.00000 -5.10233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86035 251.33320 -656.19355 304.39619 DYNA PROP> 20.68165 -401.27914 257.90456 3.58122 7.65349 DYNA INTERN> 72.08440 106.75094 0.00000 34.35631 37.81377 DYNA EXTERN> -142.92890 -491.93448 0.00000 -272.33558 0.00000 DYNA PRESS> 0.00000 -5.10233 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 -403.74927 235.10675 -638.85602 284.74392 DYNA PROP> 21.55225 -401.64980 242.37563 2.09946 -300.67791 DYNA INTERN> 81.71571 106.10745 0.00000 37.14327 34.55540 DYNA EXTERN> -141.83888 -490.01692 0.00000 -266.52206 0.00000 DYNA PRESS> 0.00000 200.45194 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 -403.95600 232.55575 -636.51175 281.65433 DYNA PROP> 21.25663 -401.70560 239.82473 2.25040 471.51387 DYNA INTERN> 85.77394 108.83073 0.00000 37.28658 38.66714 DYNA EXTERN> -150.25969 -487.39083 0.00000 -269.41961 0.00000 DYNA PRESS> 0.00000 -314.34258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.95600 232.55575 -636.51175 281.65433 DYNA PROP> 21.25663 -402.66450 239.82473 1.29150 471.51387 DYNA INTERN> 85.77394 108.83073 0.00000 37.28658 38.66714 DYNA EXTERN> -150.25969 -487.39083 0.00000 -269.41961 0.00000 DYNA PRESS> 0.00000 -314.34258 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 -404.22848 256.32573 -660.55421 310.44278 DYNA PROP> 20.97677 -401.85930 263.39304 2.36917 806.65129 DYNA INTERN> 83.60154 96.99063 0.00000 34.23379 31.50515 DYNA EXTERN> -154.24096 -479.51401 0.00000 -273.13034 0.00000 DYNA PRESS> 0.00000 -537.76753 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 -403.59478 233.20635 -636.80113 282.44230 DYNA PROP> 22.04979 -401.94341 240.66239 1.65137 211.63109 DYNA INTERN> 81.24728 117.18829 0.00000 31.69805 41.70071 DYNA EXTERN> -155.11142 -484.16471 0.00000 -269.35933 0.00000 DYNA PRESS> 0.00000 -141.08739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.59478 233.20635 -636.80113 282.44230 DYNA PROP> 22.04979 -399.95587 240.66239 3.63891 211.63109 DYNA INTERN> 81.24728 117.18829 0.00000 31.69805 41.70071 DYNA EXTERN> -155.11142 -484.16471 0.00000 -269.35933 0.00000 DYNA PRESS> 0.00000 -141.08739 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 -404.00614 237.62976 -641.63590 287.79960 DYNA PROP> 21.35533 -401.95213 244.61999 2.05401 524.84244 DYNA INTERN> 86.14863 109.27375 0.00000 29.23657 34.21735 DYNA EXTERN> -153.05389 -479.62031 0.00000 -267.83801 0.00000 DYNA PRESS> 0.00000 -349.89496 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 -404.57727 229.98651 -634.56378 278.54266 DYNA PROP> 20.57696 -401.84067 236.56001 2.73660 -57.06034 DYNA INTERN> 80.15250 119.83962 0.00000 38.44059 30.58583 DYNA EXTERN> -151.42399 -487.99879 0.00000 -264.15955 0.00000 DYNA PRESS> 0.00000 38.04023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.14473 243.08753 -647.23226 294.40964 AVER PROP> 21.22985 -401.78459 250.16596 2.36014 256.28533 AVER INTERN> 81.44690 108.32634 0.00000 35.92816 35.06086 AVER EXTERN> -155.54285 -481.98347 0.00000 -270.46820 0.00000 AVER PRESS> 0.00000 -170.85689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 416.00000 0.39339 8.73672 8.99390 10.58127 FLUC PROP> 0.64575 0.10278 8.51913 0.42065 264.73113 FLUC INTERN> 6.22300 7.01755 0.00000 4.90288 4.37707 FLUC EXTERN> 5.97806 6.06891 0.00000 3.01887 0.00000 FLUC PRESS> 0.00000 176.48742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.42168930E-04 -1.42168930E-04 E AT STEP 0 : -401.71344 -401.71344 CORR. COEFFICIENT : -0.39931323 -0.39931323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.57727 229.98651 -634.56378 278.54266 DYNA PROP> 20.57696 -401.99918 236.56001 2.57809 -57.06034 DYNA INTERN> 80.15250 119.83962 0.00000 38.44059 30.58583 DYNA EXTERN> -151.42399 -487.99879 0.00000 -264.15955 0.00000 DYNA PRESS> 0.00000 38.04023 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 -403.66407 242.37675 -646.04082 293.54881 DYNA PROP> 21.05238 -401.82288 249.74603 1.84119 -17.04555 DYNA INTERN> 78.18345 99.89295 0.00000 37.02228 34.52630 DYNA EXTERN> -135.11534 -498.36508 0.00000 -262.18538 0.00000 DYNA PRESS> 0.00000 11.36370 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 -404.64470 261.08440 -665.72910 316.20613 DYNA PROP> 20.55376 -401.71737 267.53080 2.92733 281.35350 DYNA INTERN> 75.11258 105.63181 0.00000 35.73278 34.98035 DYNA EXTERN> -164.15626 -484.39537 0.00000 -268.63498 0.00000 DYNA PRESS> 0.00000 -187.56900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64470 261.08440 -665.72910 316.20613 DYNA PROP> 20.55376 -402.50710 267.53080 2.13760 281.35350 DYNA INTERN> 75.11258 105.63181 0.00000 35.73278 34.98035 DYNA EXTERN> -164.15626 -484.39537 0.00000 -268.63498 0.00000 DYNA PRESS> 0.00000 -187.56900 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 -403.84832 244.10196 -647.95028 295.63826 DYNA PROP> 22.33878 -401.89852 251.54185 1.94980 468.64195 DYNA INTERN> 89.62937 106.06353 0.00000 33.82990 37.37717 DYNA EXTERN> -157.12697 -488.73079 0.00000 -268.99250 0.00000 DYNA PRESS> 0.00000 -312.42797 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 -404.19165 245.24478 -649.43643 297.02236 DYNA PROP> 21.65135 -401.96603 252.29700 2.22562 472.07008 DYNA INTERN> 87.89361 94.08026 0.00000 30.23618 30.08957 DYNA EXTERN> -147.25885 -474.38811 0.00000 -270.08910 0.00000 DYNA PRESS> 0.00000 -314.71339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.19165 245.24478 -649.43643 297.02236 DYNA PROP> 21.65135 -405.58549 252.29700 -1.39384 472.07008 DYNA INTERN> 87.89361 94.08026 0.00000 30.23618 30.08957 DYNA EXTERN> -147.25885 -474.38811 0.00000 -270.08910 0.00000 DYNA PRESS> 0.00000 -314.71339 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 -404.02431 247.49735 -651.52166 299.75050 DYNA PROP> 21.32399 -401.87223 254.47694 2.15209 266.66682 DYNA INTERN> 91.36832 102.93703 0.00000 33.07482 38.69233 DYNA EXTERN> -159.20029 -488.68896 0.00000 -269.70490 0.00000 DYNA PRESS> 0.00000 -177.77788 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 -403.94195 236.66582 -640.60777 286.63215 DYNA PROP> 21.19176 -401.77727 243.52767 2.16468 6.05832 DYNA INTERN> 79.95597 113.27514 0.00000 37.37687 37.79350 DYNA EXTERN> -156.35872 -480.43623 0.00000 -272.21430 0.00000 DYNA PRESS> 0.00000 -4.03888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.94195 236.66582 -640.60777 286.63215 DYNA PROP> 21.19176 -401.13151 243.52767 2.81043 6.05832 DYNA INTERN> 79.95597 113.27514 0.00000 37.37687 37.79350 DYNA EXTERN> -156.35872 -480.43623 0.00000 -272.21430 0.00000 DYNA PRESS> 0.00000 -4.03888 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 -404.27425 255.00270 -659.27694 308.84042 DYNA PROP> 20.65415 -401.69129 261.63059 2.58296 132.68417 DYNA INTERN> 77.27570 106.28360 0.00000 34.65062 29.03671 DYNA EXTERN> -154.06513 -483.87816 0.00000 -268.58029 0.00000 DYNA PRESS> 0.00000 -88.45611 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 -404.37686 237.35842 -641.73528 287.47097 DYNA PROP> 20.66357 -401.80564 243.94182 2.57123 229.17210 DYNA INTERN> 81.57231 111.24633 0.00000 42.68751 28.59879 DYNA EXTERN> -151.81871 -485.03081 0.00000 -268.99070 0.00000 DYNA PRESS> 0.00000 -152.78140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.37686 237.35842 -641.73528 287.47097 DYNA PROP> 20.66357 -403.19498 243.94182 1.18189 229.17210 DYNA INTERN> 81.57231 111.24633 0.00000 42.68751 28.59879 DYNA EXTERN> -151.81871 -485.03081 0.00000 -268.99070 0.00000 DYNA PRESS> 0.00000 -152.78140 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 -404.33824 252.61360 -656.95184 305.94693 DYNA PROP> 21.00661 -401.85498 259.24922 2.48326 305.43225 DYNA INTERN> 86.56693 93.50739 0.00000 32.19300 33.92423 DYNA EXTERN> -154.32959 -481.05633 0.00000 -267.75745 0.00000 DYNA PRESS> 0.00000 -203.62150 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 -403.87913 240.70525 -644.58438 291.52441 DYNA PROP> 21.77475 -401.84733 247.79537 2.03180 -92.89771 DYNA INTERN> 83.35570 101.51076 0.00000 33.59421 28.54608 DYNA EXTERN> -131.92138 -500.61434 0.00000 -259.05541 0.00000 DYNA PRESS> 0.00000 61.93180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.14214 245.22042 -649.36256 296.99285 AVER PROP> 20.94151 -401.83985 252.12721 2.30229 267.25342 AVER INTERN> 80.43808 108.46111 0.00000 36.91014 34.82912 AVER EXTERN> -156.61041 -484.98677 0.00000 -268.40383 0.00000 AVER PRESS> 0.00000 -178.16895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 418.00000 0.38948 8.15704 8.40412 9.87921 FLUC PROP> 0.61493 0.08614 7.91135 0.41435 254.39221 FLUC INTERN> 5.68496 6.93603 0.00000 3.27106 4.01219 FLUC EXTERN> 6.79230 7.17273 0.00000 2.61076 0.00000 FLUC PRESS> 0.00000 169.59480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.83026348E-05 5.83026348E-05 E AT STEP 0 : -401.86903 -401.86903 CORR. COEFFICIENT : 0.19539631 0.19539631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.87913 240.70525 -644.58438 291.52441 DYNA PROP> 21.77475 -399.83703 247.79537 4.04210 -92.89771 DYNA INTERN> 83.35570 101.51076 0.00000 33.59421 28.54608 DYNA EXTERN> -131.92138 -500.61434 0.00000 -259.05541 0.00000 DYNA PRESS> 0.00000 61.93180 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 -404.49614 246.23479 -650.73093 298.22138 DYNA PROP> 20.13498 -401.44946 252.48461 3.04668 119.34032 DYNA INTERN> 72.54982 107.15226 0.00000 35.41775 38.07045 DYNA EXTERN> -155.06005 -491.71349 0.00000 -257.14766 0.00000 DYNA PRESS> 0.00000 -79.56021 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 -403.39305 239.40090 -642.79394 289.94467 DYNA PROP> 22.32971 -401.68233 246.84326 1.71072 360.34350 DYNA INTERN> 85.54400 111.29737 0.00000 36.32522 34.68515 DYNA EXTERN> -153.24856 -495.50381 0.00000 -261.89331 0.00000 DYNA PRESS> 0.00000 -240.22900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.39305 239.40090 -642.79394 289.94467 DYNA PROP> 22.32971 -400.06737 246.84326 3.32568 360.34350 DYNA INTERN> 85.54400 111.29737 0.00000 36.32522 34.68515 DYNA EXTERN> -153.24856 -495.50381 0.00000 -261.89331 0.00000 DYNA PRESS> 0.00000 -240.22900 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 -404.73253 252.28590 -657.01843 305.55004 DYNA PROP> 19.90956 -401.67545 258.54883 3.05707 -228.65723 DYNA INTERN> 68.11091 106.13320 0.00000 41.09024 39.41686 DYNA EXTERN> -153.78926 -496.06063 0.00000 -261.91974 0.00000 DYNA PRESS> 0.00000 152.43815 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 -404.28135 247.04792 -651.32926 299.20618 DYNA PROP> 20.62291 -401.80963 253.60734 2.47172 -139.42539 DYNA INTERN> 69.54517 116.73159 0.00000 37.42860 40.29415 DYNA EXTERN> -154.84559 -495.83997 0.00000 -264.64321 0.00000 DYNA PRESS> 0.00000 92.95026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.28135 247.04792 -651.32926 299.20618 DYNA PROP> 20.62291 -401.22088 253.60734 3.06046 -139.42539 DYNA INTERN> 69.54517 116.73159 0.00000 37.42860 40.29415 DYNA EXTERN> -154.84559 -495.83997 0.00000 -264.64321 0.00000 DYNA PRESS> 0.00000 92.95026 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 -404.70811 250.36025 -655.06836 303.21783 DYNA PROP> 20.45102 -401.90920 256.82217 2.79891 260.47194 DYNA INTERN> 78.03753 95.03955 0.00000 43.94744 38.02692 DYNA EXTERN> -147.02306 -494.96216 0.00000 -268.13458 0.00000 DYNA PRESS> 0.00000 -173.64796 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 -404.59664 250.62420 -655.22084 303.53751 DYNA PROP> 20.37382 -401.96128 257.21464 2.63535 -94.46936 DYNA INTERN> 73.08923 104.26859 0.00000 40.60585 37.45583 DYNA EXTERN> -138.97634 -502.27532 0.00000 -269.38868 0.00000 DYNA PRESS> 0.00000 62.97957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.59664 250.62420 -655.22084 303.53751 DYNA PROP> 20.37382 -401.89401 257.21464 2.70263 -94.46936 DYNA INTERN> 73.08923 104.26859 0.00000 40.60585 37.45583 DYNA EXTERN> -138.97634 -502.27532 0.00000 -269.38868 0.00000 DYNA PRESS> 0.00000 62.97957 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 -403.91457 244.43382 -648.34839 296.04017 DYNA PROP> 21.57980 -402.09984 251.86354 1.81473 -4.62092 DYNA INTERN> 75.70063 105.42365 0.00000 35.73697 39.80309 DYNA EXTERN> -150.33292 -485.12472 0.00000 -269.55509 0.00000 DYNA PRESS> 0.00000 3.08061 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 -404.91957 254.18934 -659.10891 307.85534 DYNA PROP> 20.36439 -401.76044 260.73908 3.15914 207.51448 DYNA INTERN> 78.06510 93.42933 0.00000 36.85364 39.29544 DYNA EXTERN> -154.99409 -486.59205 0.00000 -265.16628 0.00000 DYNA PRESS> 0.00000 -138.34299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.91957 254.18934 -659.10891 307.85534 DYNA PROP> 20.36439 -400.00522 260.73908 4.91435 207.51448 DYNA INTERN> 78.06510 93.42933 0.00000 36.85364 39.29544 DYNA EXTERN> -154.99409 -486.59205 0.00000 -265.16628 0.00000 DYNA PRESS> 0.00000 -138.34299 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 -403.63593 239.61298 -643.24891 290.20153 DYNA PROP> 22.05809 -401.78519 247.07208 1.85074 415.62307 DYNA INTERN> 88.61293 105.54047 0.00000 34.35083 36.34015 DYNA EXTERN> -163.58691 -482.68240 0.00000 -261.82398 0.00000 DYNA PRESS> 0.00000 -277.08204 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 -405.08341 262.97381 -668.05722 318.49444 DYNA PROP> 19.78670 -401.73211 269.07274 3.35130 229.65424 DYNA INTERN> 70.23114 94.89251 0.00000 34.27816 29.53430 DYNA EXTERN> -154.30846 -477.42294 0.00000 -265.26193 0.00000 DYNA PRESS> 0.00000 -153.10283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12254 242.90421 -647.02675 294.18763 AVER PROP> 20.96277 -401.81222 249.83439 2.31032 229.82808 AVER INTERN> 79.30424 106.69968 0.00000 38.05385 36.98194 AVER EXTERN> -153.58422 -490.00591 0.00000 -264.47633 0.00000 AVER PRESS> 0.00000 -153.21872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 420.00000 0.44728 8.44365 8.69314 10.22633 FLUC PROP> 0.66474 0.17589 8.17749 0.44949 259.39024 FLUC INTERN> 6.39689 7.00833 0.00000 4.21585 4.02577 FLUC EXTERN> 7.28332 7.91907 0.00000 4.24910 0.00000 FLUC PRESS> 0.00000 172.92682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.81608244E-04 -2.81608244E-04 E AT STEP 0 : -401.67127 -401.67127 CORR. COEFFICIENT : -0.46218475 -0.46218475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08341 262.97381 -668.05722 318.49444 DYNA PROP> 19.78670 -402.78492 269.07274 2.29849 229.65424 DYNA INTERN> 70.23114 94.89251 0.00000 34.27816 29.53430 DYNA EXTERN> -154.30846 -477.42294 0.00000 -265.26193 0.00000 DYNA PRESS> 0.00000 -153.10283 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 -403.77354 228.82854 -632.60207 277.14021 DYNA PROP> 21.56841 -401.96019 236.39309 1.81335 320.57947 DYNA INTERN> 70.05677 128.70219 0.00000 41.03603 38.20309 DYNA EXTERN> -157.03938 -486.84636 0.00000 -266.71441 0.00000 DYNA PRESS> 0.00000 -213.71965 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 -404.71144 252.01334 -656.72479 305.21994 DYNA PROP> 20.07593 -401.80552 258.55597 2.90593 375.74856 DYNA INTERN> 73.57682 109.85610 0.00000 33.47272 37.02608 DYNA EXTERN> -167.77971 -473.54097 0.00000 -269.33583 0.00000 DYNA PRESS> 0.00000 -250.49904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.71144 252.01334 -656.72479 305.21994 DYNA PROP> 20.07593 -401.31986 258.55597 3.39158 375.74856 DYNA INTERN> 73.57682 109.85610 0.00000 33.47272 37.02608 DYNA EXTERN> -167.77971 -473.54097 0.00000 -269.33583 0.00000 DYNA PRESS> 0.00000 -250.49904 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 -404.05317 237.07367 -641.12685 287.12611 DYNA PROP> 21.48880 -401.64310 244.05945 2.41008 537.68915 DYNA INTERN> 88.22679 107.56153 0.00000 36.77488 32.43518 DYNA EXTERN> -153.97138 -486.84272 0.00000 -265.31113 0.00000 DYNA PRESS> 0.00000 -358.45943 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 -403.87930 255.03650 -658.91579 308.88135 DYNA PROP> 20.92054 -401.85204 262.05303 2.02725 -123.57192 DYNA INTERN> 74.89641 110.53018 0.00000 35.12198 32.62909 DYNA EXTERN> -159.41365 -485.82779 0.00000 -266.85201 0.00000 DYNA PRESS> 0.00000 82.38128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.87930 255.03650 -658.91579 308.88135 DYNA PROP> 20.92054 -400.50094 262.05303 3.37835 -123.57192 DYNA INTERN> 74.89641 110.53018 0.00000 35.12198 32.62909 DYNA EXTERN> -159.41365 -485.82779 0.00000 -266.85201 0.00000 DYNA PRESS> 0.00000 82.38128 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 -404.27291 248.33772 -652.61063 300.76829 DYNA PROP> 21.22547 -401.92181 255.11172 2.35110 504.56543 DYNA INTERN> 82.48032 101.22134 0.00000 45.61183 41.95336 DYNA EXTERN> -165.86471 -488.30910 0.00000 -269.70368 0.00000 DYNA PRESS> 0.00000 -336.37695 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 -404.51820 261.04654 -665.56473 316.16027 DYNA PROP> 20.37769 -401.63505 267.31269 2.88315 697.20981 DYNA INTERN> 82.82750 95.57655 0.00000 47.78151 34.71856 DYNA EXTERN> -166.01930 -494.34575 0.00000 -266.10380 0.00000 DYNA PRESS> 0.00000 -464.80654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.51820 261.04654 -665.56473 316.16027 DYNA PROP> 20.37769 -401.31456 267.31269 3.20364 697.20981 DYNA INTERN> 82.82750 95.57655 0.00000 47.78151 34.71856 DYNA EXTERN> -166.01930 -494.34575 0.00000 -266.10380 0.00000 DYNA PRESS> 0.00000 -464.80654 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 -404.04400 251.14805 -655.19205 304.17196 DYNA PROP> 21.10580 -401.59914 257.93855 2.44485 255.07831 DYNA INTERN> 89.28489 101.21709 0.00000 37.13226 32.67846 DYNA EXTERN> -164.42057 -490.37364 0.00000 -260.71054 0.00000 DYNA PRESS> 0.00000 -170.05221 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 -404.54145 248.94771 -653.48916 301.50706 DYNA PROP> 19.96067 -401.78959 255.36354 2.75186 704.18777 DYNA INTERN> 81.79960 110.60817 0.00000 35.69297 26.27775 DYNA EXTERN> -152.92209 -491.26609 0.00000 -263.67946 0.00000 DYNA PRESS> 0.00000 -469.45851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54145 248.94771 -653.48916 301.50706 DYNA PROP> 19.96067 -404.12967 255.36354 0.41178 704.18777 DYNA INTERN> 81.79960 110.60817 0.00000 35.69297 26.27775 DYNA EXTERN> -152.92209 -491.26609 0.00000 -263.67946 0.00000 DYNA PRESS> 0.00000 -469.45851 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 -404.50698 244.00490 -648.51189 295.52071 DYNA PROP> 20.25058 -402.00042 250.65137 2.50657 505.49442 DYNA INTERN> 74.09521 106.44305 0.00000 44.09826 36.17803 DYNA EXTERN> -169.42232 -472.73679 0.00000 -267.16732 0.00000 DYNA PRESS> 0.00000 -336.99628 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 -404.50029 246.83404 -651.33433 298.94715 DYNA PROP> 20.09701 -401.94252 253.34717 2.55776 398.66027 DYNA INTERN> 73.90063 103.86441 0.00000 52.10956 31.15080 DYNA EXTERN> -157.55859 -487.34594 0.00000 -267.45520 0.00000 DYNA PRESS> 0.00000 -265.77351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12168 243.43030 -647.55198 294.82479 AVER PROP> 20.95028 -401.81568 250.34875 2.30600 238.63980 AVER INTERN> 78.84098 107.65975 0.00000 40.78077 36.65405 AVER EXTERN> -158.85678 -487.02402 0.00000 -265.60674 0.00000 AVER PRESS> 0.00000 -159.09320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 422.00000 0.37861 8.38334 8.59418 10.15328 FLUC PROP> 0.60996 0.13455 8.16268 0.39007 271.82226 FLUC INTERN> 5.78125 6.64147 0.00000 4.65921 4.10475 FLUC EXTERN> 5.97086 7.05812 0.00000 2.68023 0.00000 FLUC PRESS> 0.00000 181.21484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42646260E-05 1.42646260E-05 E AT STEP 0 : -401.82282 -401.82282 CORR. COEFFICIENT : 3.06037003E-02 3.06037003E-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> 211000 422.00000 -404.50029 246.83404 -651.33433 298.94715 DYNA PROP> 20.09701 -401.51181 253.34717 2.98847 398.66027 DYNA INTERN> 73.90063 103.86441 0.00000 52.10956 31.15080 DYNA EXTERN> -157.55859 -487.34594 0.00000 -267.45520 0.00000 DYNA PRESS> 0.00000 -265.77351 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 -404.22808 246.66714 -650.89522 298.74501 DYNA PROP> 20.54978 -401.84354 253.21777 2.38454 -73.90174 DYNA INTERN> 76.93458 106.57632 0.00000 33.32187 35.44342 DYNA EXTERN> -151.56679 -483.28729 0.00000 -268.31733 0.00000 DYNA PRESS> 0.00000 49.26783 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 -404.24267 241.67336 -645.91603 292.69691 DYNA PROP> 20.33495 -401.96626 248.26212 2.27641 385.70990 DYNA INTERN> 69.28459 115.55578 0.00000 30.23244 41.70940 DYNA EXTERN> -155.91412 -475.18029 0.00000 -271.60382 0.00000 DYNA PRESS> 0.00000 -257.13994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.24267 241.67336 -645.91603 292.69691 DYNA PROP> 20.33495 -400.89254 248.26212 3.35013 385.70990 DYNA INTERN> 69.28459 115.55578 0.00000 30.23244 41.70940 DYNA EXTERN> -155.91412 -475.18029 0.00000 -271.60382 0.00000 DYNA PRESS> 0.00000 -257.13994 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 -404.20177 253.14069 -657.34246 306.58530 DYNA PROP> 20.21454 -401.74596 259.72935 2.45581 40.97082 DYNA INTERN> 73.87111 99.91346 0.00000 44.85200 27.10459 DYNA EXTERN> -159.03278 -477.36396 0.00000 -266.68687 0.00000 DYNA PRESS> 0.00000 -27.31388 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 -403.21789 219.97710 -623.19498 266.42000 DYNA PROP> 21.66515 -401.79587 227.42486 1.42202 337.50115 DYNA INTERN> 81.28376 121.89552 0.00000 46.35408 38.25061 DYNA EXTERN> -170.62472 -472.88055 0.00000 -267.47369 0.00000 DYNA PRESS> 0.00000 -225.00076 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> 211400 422.80000 -403.21789 219.97710 -623.19498 266.42000 DYNA PROP> 21.66515 -400.95896 227.42486 2.25892 337.50115 DYNA INTERN> 81.28376 121.89552 0.00000 46.35408 38.25061 DYNA EXTERN> -170.62472 -472.88055 0.00000 -267.47369 0.00000 DYNA PRESS> 0.00000 -225.00076 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 -403.73067 239.33074 -643.06141 289.85970 DYNA PROP> 20.49976 -401.73663 246.38728 1.99404 3.06067 DYNA INTERN> 74.39452 116.92350 0.00000 35.29773 36.33945 DYNA EXTERN> -154.60646 -484.79968 0.00000 -266.61046 0.00000 DYNA PRESS> 0.00000 -2.04045 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 -404.42495 254.55936 -658.98431 308.30349 DYNA PROP> 20.23157 -401.75819 260.99684 2.66676 81.59792 DYNA INTERN> 70.29963 96.29345 0.00000 34.23556 38.66256 DYNA EXTERN> -149.63407 -475.93700 0.00000 -272.90446 0.00000 DYNA PRESS> 0.00000 -54.39861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.42495 254.55936 -658.98431 308.30349 DYNA PROP> 20.23157 -403.82718 260.99684 0.59777 81.59792 DYNA INTERN> 70.29963 96.29345 0.00000 34.23556 38.66256 DYNA EXTERN> -149.63407 -475.93700 0.00000 -272.90446 0.00000 DYNA PRESS> 0.00000 -54.39861 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 -404.07595 253.11883 -657.19478 306.55882 DYNA PROP> 21.05443 -401.74960 259.94025 2.32636 280.99914 DYNA INTERN> 80.46782 107.24973 0.00000 36.55208 30.63559 DYNA EXTERN> -169.09002 -470.20511 0.00000 -272.80487 0.00000 DYNA PRESS> 0.00000 -187.33276 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 -404.74303 261.80595 -666.54899 317.08002 DYNA PROP> 19.41862 -401.64224 267.80964 3.10079 733.12215 DYNA INTERN> 72.14290 108.92249 0.00000 41.02911 29.63191 DYNA EXTERN> -164.14611 -485.13199 0.00000 -268.99729 0.00000 DYNA PRESS> 0.00000 -488.74810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74303 261.80595 -666.54899 317.08002 DYNA PROP> 19.41862 -402.91061 267.80964 1.83242 733.12215 DYNA INTERN> 72.14290 108.92249 0.00000 41.02911 29.63191 DYNA EXTERN> -164.14611 -485.13199 0.00000 -268.99729 0.00000 DYNA PRESS> 0.00000 -488.74810 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 -404.97756 258.79019 -663.76775 313.42755 DYNA PROP> 19.35930 -401.53421 264.56105 3.44335 105.63151 DYNA INTERN> 67.94290 104.75969 0.00000 31.58823 34.88246 DYNA EXTERN> -154.03556 -486.40048 0.00000 -262.50499 0.00000 DYNA PRESS> 0.00000 -70.42101 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 -404.18462 256.56070 -660.74532 310.72735 DYNA PROP> 20.57549 -401.60114 263.16581 2.58349 117.47292 DYNA INTERN> 72.77819 112.10490 0.00000 33.66837 35.50667 DYNA EXTERN> -162.29248 -493.09626 0.00000 -259.41470 0.00000 DYNA PRESS> 0.00000 -78.31528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.04545 244.25998 -648.30543 295.82963 AVER PROP> 20.61724 -401.78209 251.05153 2.26336 270.08021 AVER INTERN> 77.55917 110.04040 0.00000 35.89697 35.73351 AVER EXTERN> -158.96049 -480.27578 0.00000 -268.29920 0.00000 AVER PRESS> 0.00000 -180.05347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 424.00000 0.38571 8.17638 8.42855 9.90263 FLUC PROP> 0.62586 0.11292 7.94479 0.41033 233.98361 FLUC INTERN> 5.85379 7.53925 0.00000 4.74056 4.22297 FLUC EXTERN> 7.78758 7.27132 0.00000 3.42681 0.00000 FLUC PRESS> 0.00000 155.98907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.97203533E-04 2.97203533E-04 E AT STEP 0 : -401.93084 -401.93084 CORR. COEFFICIENT : 0.75980326 0.75980326 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.18462 256.56070 -660.74532 310.72735 DYNA PROP> 20.57549 -402.22622 263.16581 1.95840 117.47292 DYNA INTERN> 72.77819 112.10490 0.00000 33.66837 35.50667 DYNA EXTERN> -162.29248 -493.09626 0.00000 -259.41470 0.00000 DYNA PRESS> 0.00000 -78.31528 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 -403.51364 241.89206 -645.40570 292.96179 DYNA PROP> 20.70807 -401.49127 248.90523 2.02237 -44.10904 DYNA INTERN> 75.39513 113.15610 0.00000 37.04585 36.96246 DYNA EXTERN> -154.91106 -495.12193 0.00000 -257.93225 0.00000 DYNA PRESS> 0.00000 29.40602 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 -403.74044 251.75040 -655.49084 304.90148 DYNA PROP> 20.22804 -401.53627 258.58395 2.20417 774.14399 DYNA INTERN> 72.87539 116.77892 0.00000 34.30294 40.10717 DYNA EXTERN> -178.48610 -475.20392 0.00000 -265.86524 0.00000 DYNA PRESS> 0.00000 -516.09600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.74044 251.75040 -655.49084 304.90148 DYNA PROP> 20.22804 -400.93721 258.58395 2.80323 774.14399 DYNA INTERN> 72.87539 116.77892 0.00000 34.30294 40.10717 DYNA EXTERN> -178.48610 -475.20392 0.00000 -265.86524 0.00000 DYNA PRESS> 0.00000 -516.09600 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 -403.96711 249.52524 -653.49234 302.20652 DYNA PROP> 20.20775 -401.50695 255.95100 2.46016 99.14068 DYNA INTERN> 84.83934 111.60175 0.00000 32.63984 28.92096 DYNA EXTERN> -165.48438 -479.77199 0.00000 -266.23787 0.00000 DYNA PRESS> 0.00000 -66.09379 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 -404.23382 252.78081 -657.01464 306.14944 DYNA PROP> 20.15509 -401.42882 258.94405 2.80500 -99.00510 DYNA INTERN> 68.97946 122.23620 0.00000 29.67836 32.36142 DYNA EXTERN> -154.44311 -491.74056 0.00000 -264.08640 0.00000 DYNA PRESS> 0.00000 66.00340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23382 252.78081 -657.01464 306.14944 DYNA PROP> 20.15509 -401.70447 258.94405 2.52935 -99.00510 DYNA INTERN> 68.97946 122.23620 0.00000 29.67836 32.36142 DYNA EXTERN> -154.44311 -491.74056 0.00000 -264.08640 0.00000 DYNA PRESS> 0.00000 66.00340 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 -403.93420 250.85972 -654.79391 303.82275 DYNA PROP> 20.61706 -401.74034 257.40012 2.19385 309.44601 DYNA INTERN> 89.24199 113.70163 0.00000 31.24106 33.56434 DYNA EXTERN> -167.87729 -484.21755 0.00000 -270.44809 0.00000 DYNA PRESS> 0.00000 -206.29734 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 -403.92693 240.47005 -644.39698 291.23955 DYNA PROP> 20.35914 -401.52277 247.02229 2.40416 744.50798 DYNA INTERN> 87.33596 99.72492 0.00000 39.89118 36.99666 DYNA EXTERN> -163.57139 -476.90208 0.00000 -267.87224 0.00000 DYNA PRESS> 0.00000 -496.33865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92693 240.47005 -644.39698 291.23955 DYNA PROP> 20.35914 -400.64022 247.02229 3.28671 744.50798 DYNA INTERN> 87.33596 99.72492 0.00000 39.89118 36.99666 DYNA EXTERN> -163.57139 -476.90208 0.00000 -267.87224 0.00000 DYNA PRESS> 0.00000 -496.33865 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 -403.44907 229.58280 -633.03187 278.05372 DYNA PROP> 20.49459 -401.66550 236.57696 1.78357 326.12489 DYNA INTERN> 80.63444 119.00722 0.00000 35.45262 40.84852 DYNA EXTERN> -163.93562 -475.75212 0.00000 -269.28694 0.00000 DYNA PRESS> 0.00000 -217.41659 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 -404.08453 260.09682 -664.18135 315.01005 DYNA PROP> 20.08208 -401.52509 266.39830 2.55944 -83.45875 DYNA INTERN> 72.41520 107.35206 0.00000 38.91877 36.61174 DYNA EXTERN> -161.20713 -489.17969 0.00000 -269.09230 0.00000 DYNA PRESS> 0.00000 55.63917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.08453 260.09682 -664.18135 315.01005 DYNA PROP> 20.08208 -399.96694 266.39830 4.11759 -83.45875 DYNA INTERN> 72.41520 107.35206 0.00000 38.91877 36.61174 DYNA EXTERN> -161.20713 -489.17969 0.00000 -269.09230 0.00000 DYNA PRESS> 0.00000 55.63917 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 -403.43325 237.73979 -641.17304 287.93286 DYNA PROP> 21.66210 -401.63924 244.83785 1.79401 95.91907 DYNA INTERN> 85.95214 117.13081 0.00000 35.86860 33.44080 DYNA EXTERN> -158.16749 -486.44439 0.00000 -268.95351 0.00000 DYNA PRESS> 0.00000 -63.94605 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 -404.00907 253.11362 -657.12269 306.55251 DYNA PROP> 20.52292 -401.54899 259.68981 2.46008 375.29758 DYNA INTERN> 82.93043 113.34797 0.00000 30.18780 32.81539 DYNA EXTERN> -150.83709 -498.49460 0.00000 -267.07259 0.00000 DYNA PRESS> 0.00000 -250.19838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.79924 247.43006 -651.22930 299.66900 AVER PROP> 20.48396 -401.57511 254.10379 2.22413 252.36337 AVER INTERN> 79.60385 111.30474 0.00000 35.46095 36.94384 AVER EXTERN> -161.63172 -486.67742 0.00000 -266.23353 0.00000 AVER PRESS> 0.00000 -168.24224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 426.00000 0.35005 8.23863 8.46609 9.97802 FLUC PROP> 0.60546 0.08191 8.03220 0.37520 296.08123 FLUC INTERN> 6.28871 7.22149 0.00000 3.75252 4.00436 FLUC EXTERN> 7.78807 6.20873 0.00000 3.77130 0.00000 FLUC PRESS> 0.00000 197.38749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.38088012E-05 -7.38088012E-05 E AT STEP 0 : -401.53817 -401.53817 CORR. COEFFICIENT : -0.26011692 -0.26011692 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.00907 253.11362 -657.12269 306.55251 DYNA PROP> 20.52292 -403.26877 259.68981 0.74030 375.29758 DYNA INTERN> 82.93043 113.34797 0.00000 30.18780 32.81539 DYNA EXTERN> -150.83709 -498.49460 0.00000 -267.07259 0.00000 DYNA PRESS> 0.00000 -250.19838 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 -403.38829 243.50145 -646.88974 294.91096 DYNA PROP> 21.04454 -401.75321 250.72639 1.63508 -32.67405 DYNA INTERN> 85.03345 113.62612 0.00000 33.66892 34.87398 DYNA EXTERN> -151.93283 -496.46975 0.00000 -265.68964 0.00000 DYNA PRESS> 0.00000 21.78270 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 -404.00439 243.09849 -647.10288 294.42292 DYNA PROP> 20.45285 -401.67130 249.72187 2.33309 183.13197 DYNA INTERN> 79.98892 107.72703 0.00000 40.39746 37.74200 DYNA EXTERN> -162.44041 -480.05984 0.00000 -270.45803 0.00000 DYNA PRESS> 0.00000 -122.08798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.00439 243.09849 -647.10288 294.42292 DYNA PROP> 20.45285 -402.44422 249.72187 1.56017 183.13197 DYNA INTERN> 79.98892 107.72703 0.00000 40.39746 37.74200 DYNA EXTERN> -162.44041 -480.05984 0.00000 -270.45803 0.00000 DYNA PRESS> 0.00000 -122.08798 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 -403.41708 242.24015 -645.65723 293.38337 DYNA PROP> 21.61566 -401.38886 249.30874 2.02822 136.56694 DYNA INTERN> 81.57331 116.23627 0.00000 31.73458 36.92795 DYNA EXTERN> -152.51909 -493.97054 0.00000 -265.63972 0.00000 DYNA PRESS> 0.00000 -91.04463 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 -404.15075 258.88668 -663.03743 313.54441 DYNA PROP> 19.82470 -401.46835 265.28891 2.68240 526.72614 DYNA INTERN> 74.22185 110.91520 0.00000 36.40323 32.61703 DYNA EXTERN> -169.48146 -479.71837 0.00000 -267.99490 0.00000 DYNA PRESS> 0.00000 -351.15076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.15075 258.88668 -663.03743 313.54441 DYNA PROP> 19.82470 -398.37176 265.28891 5.77899 526.72614 DYNA INTERN> 74.22185 110.91520 0.00000 36.40323 32.61703 DYNA EXTERN> -169.48146 -479.71837 0.00000 -267.99490 0.00000 DYNA PRESS> 0.00000 -351.15076 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 -404.17819 243.43602 -647.61421 294.83171 DYNA PROP> 20.50608 -401.64611 250.25122 2.53208 793.63820 DYNA INTERN> 79.64550 110.48144 0.00000 33.12107 42.29769 DYNA EXTERN> -164.27947 -477.68307 0.00000 -271.19737 0.00000 DYNA PRESS> 0.00000 -529.09213 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 -404.13291 247.82779 -651.96071 300.15071 DYNA PROP> 20.85488 -401.73306 254.50852 2.39986 399.87480 DYNA INTERN> 82.47766 101.55850 0.00000 36.92337 31.09631 DYNA EXTERN> -159.80955 -469.44874 0.00000 -274.75827 0.00000 DYNA PRESS> 0.00000 -266.58320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.13291 247.82779 -651.96071 300.15071 DYNA PROP> 20.85488 -400.67986 254.50852 3.45306 399.87480 DYNA INTERN> 82.47766 101.55850 0.00000 36.92337 31.09631 DYNA EXTERN> -159.80955 -469.44874 0.00000 -274.75827 0.00000 DYNA PRESS> 0.00000 -266.58320 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 -403.54098 244.55536 -648.09634 296.18737 DYNA PROP> 21.06513 -401.70929 252.00468 1.83169 147.97949 DYNA INTERN> 73.87599 126.63762 0.00000 35.30818 28.72579 DYNA EXTERN> -150.32339 -489.83981 0.00000 -272.48073 0.00000 DYNA PRESS> 0.00000 -98.65299 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 -403.91401 248.92119 -652.83520 301.47495 DYNA PROP> 20.10355 -401.57297 255.61586 2.34104 348.84569 DYNA INTERN> 78.97959 105.78253 0.00000 34.45917 40.34793 DYNA EXTERN> -156.32279 -483.49811 0.00000 -272.58351 0.00000 DYNA PRESS> 0.00000 -232.56379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.91401 248.92119 -652.83520 301.47495 DYNA PROP> 20.10355 -400.97067 255.61586 2.94334 348.84569 DYNA INTERN> 78.97959 105.78253 0.00000 34.45917 40.34793 DYNA EXTERN> -156.32279 -483.49811 0.00000 -272.58351 0.00000 DYNA PRESS> 0.00000 -232.56379 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 -404.27586 242.72955 -647.00541 293.97609 DYNA PROP> 20.77785 -401.66792 249.24992 2.60794 176.12721 DYNA INTERN> 88.69279 99.21531 0.00000 35.28116 33.24081 DYNA EXTERN> -145.19741 -487.01820 0.00000 -271.21987 0.00000 DYNA PRESS> 0.00000 -117.41814 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 -404.23634 234.02272 -638.25906 283.43103 DYNA PROP> 20.74556 -401.90535 240.69399 2.33099 905.21889 DYNA INTERN> 88.10337 113.32364 0.00000 27.52359 42.63660 DYNA EXTERN> -150.79757 -483.78342 0.00000 -275.26526 0.00000 DYNA PRESS> 0.00000 -603.47926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.88757 245.85994 -649.74751 297.76739 AVER PROP> 20.70225 -401.62296 252.65366 2.26461 249.76830 AVER INTERN> 78.81755 111.76283 0.00000 35.14230 36.67465 AVER EXTERN> -155.75171 -486.35982 0.00000 -270.03331 0.00000 AVER PRESS> 0.00000 -166.51220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 428.00000 0.34447 7.78858 8.01194 9.43296 FLUC PROP> 0.57296 0.10775 7.58616 0.35971 253.28317 FLUC INTERN> 5.83379 6.86265 0.00000 3.75798 4.24286 FLUC EXTERN> 7.36992 7.27304 0.00000 2.95020 0.00000 FLUC PRESS> 0.00000 168.85544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.72312209E-04 -1.72312209E-04 E AT STEP 0 : -401.53672 -401.53672 CORR. COEFFICIENT : -0.46165520 -0.46165520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23634 234.02272 -638.25906 283.43103 DYNA PROP> 20.74556 -403.47979 240.69399 0.75654 905.21889 DYNA INTERN> 88.10337 113.32364 0.00000 27.52359 42.63660 DYNA EXTERN> -150.79757 -483.78342 0.00000 -275.26526 0.00000 DYNA PRESS> 0.00000 -603.47926 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 -403.94417 237.30265 -641.24682 287.40343 DYNA PROP> 21.39966 -401.72302 244.28561 2.22115 485.67943 DYNA INTERN> 86.10053 104.94561 0.00000 35.27753 34.34286 DYNA EXTERN> -149.28516 -480.72067 0.00000 -271.90752 0.00000 DYNA PRESS> 0.00000 -323.78629 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 -403.82652 241.09113 -644.91765 291.99176 DYNA PROP> 20.95027 -401.49157 247.89978 2.33496 81.39710 DYNA INTERN> 78.68338 105.45415 0.00000 32.15293 37.41072 DYNA EXTERN> -150.12824 -483.31363 0.00000 -265.17696 0.00000 DYNA PRESS> 0.00000 -54.26473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.82652 241.09113 -644.91765 291.99176 DYNA PROP> 20.95027 -403.21708 247.89978 0.60944 81.39710 DYNA INTERN> 78.68338 105.45415 0.00000 32.15293 37.41072 DYNA EXTERN> -150.12824 -483.31363 0.00000 -265.17696 0.00000 DYNA PRESS> 0.00000 -54.26473 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 -403.25501 224.98142 -628.23643 272.48087 DYNA PROP> 21.52823 -401.40738 232.47116 1.84763 436.73852 DYNA INTERN> 83.29353 121.10599 0.00000 39.19091 35.99821 DYNA EXTERN> -164.50476 -480.00419 0.00000 -263.31613 0.00000 DYNA PRESS> 0.00000 -291.15901 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 -403.91798 242.99573 -646.91371 294.29847 DYNA PROP> 21.51753 -401.50641 249.97894 2.41157 510.49442 DYNA INTERN> 87.99474 104.40166 0.00000 33.25561 33.54042 DYNA EXTERN> -163.85396 -472.92470 0.00000 -269.32749 0.00000 DYNA PRESS> 0.00000 -340.32961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03879 OLD TEMPERATURE - 294.2985 NEW TEMPERATURE - 317.5732 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.2045693 VELOCITY : -2.16348517E-14 -7.37504412E-16 7.19286680E-03 ANGULAR MOMENTUM : -113.34625 -361.61979 3.20967326E-10 KINETIC ENERGY : 9.09843811E-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> 214400 428.80000 -384.94529 261.96842 -646.91371 317.27679 DYNA PROP> 21.51753 -382.61548 268.95967 2.32981 513.35980 DYNA INTERN> 87.99474 104.40166 0.00000 33.25561 33.54042 DYNA EXTERN> -163.85396 -472.92470 0.00000 -269.32749 0.00000 DYNA PRESS> 0.00000 -342.23987 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 -384.68315 253.25641 -637.93955 306.72544 DYNA PROP> 21.52114 -382.37657 260.38750 2.30658 196.36999 DYNA INTERN> 86.37799 113.17218 0.00000 33.24154 39.25288 DYNA EXTERN> -154.56238 -484.74195 0.00000 -270.67981 0.00000 DYNA PRESS> 0.00000 -130.91333 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 -384.62038 240.45409 -625.07446 291.22022 DYNA PROP> 21.55894 -382.44461 247.64153 2.17577 -50.99087 DYNA INTERN> 76.36392 115.07802 0.00000 35.44293 41.03966 DYNA EXTERN> -149.27446 -470.05724 0.00000 -273.66729 0.00000 DYNA PRESS> 0.00000 33.99391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99230 OLD TEMPERATURE - 291.2202 NEW TEMPERATURE - 286.7504 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.2139343 VELOCITY : 2.37211410E-16 -3.27779739E-16 -2.28140103E-03 ANGULAR MOMENTUM : 27.266583 48.734600 1.28758220E-11 KINETIC ENERGY : 9.15305506E-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> 214600 429.20000 -388.32353 236.75093 -625.07446 286.73523 DYNA PROP> 21.55894 -385.93003 243.93749 2.39350 -51.45411 DYNA INTERN> 76.36392 115.07802 0.00000 35.44293 41.03966 DYNA EXTERN> -149.27446 -470.05724 0.00000 -273.66729 0.00000 DYNA PRESS> 0.00000 34.30274 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 -388.67723 249.62753 -638.30476 302.33041 DYNA PROP> 21.48474 -386.01950 256.76114 2.65773 166.54690 DYNA INTERN> 91.58601 105.27211 0.00000 34.00739 35.12791 DYNA EXTERN> -157.91171 -474.59278 0.00000 -271.79368 0.00000 DYNA PRESS> 0.00000 -111.03127 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 -387.82335 241.78900 -629.61235 292.83697 DYNA PROP> 22.46708 -385.92493 249.50236 1.89842 566.60413 DYNA INTERN> 94.50988 114.34596 0.00000 37.40470 32.55267 DYNA EXTERN> -156.13928 -486.74974 0.00000 -265.53654 0.00000 DYNA PRESS> 0.00000 -377.73609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.82335 241.78900 -629.61235 292.83697 DYNA PROP> 22.46708 -386.30727 249.50236 1.51607 566.60413 DYNA INTERN> 94.50988 114.34596 0.00000 37.40470 32.55267 DYNA EXTERN> -156.13928 -486.74974 0.00000 -265.53654 0.00000 DYNA PRESS> 0.00000 -377.73609 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 -388.63873 255.40698 -644.04571 309.33006 DYNA PROP> 21.49935 -386.06711 262.62749 2.57162 403.29134 DYNA INTERN> 88.46934 102.68203 0.00000 37.97262 32.87413 DYNA EXTERN> -143.77924 -494.24369 0.00000 -268.02089 0.00000 DYNA PRESS> 0.00000 -268.86089 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 -388.94358 249.17757 -638.12115 301.78546 DYNA PROP> 21.36952 -386.12951 256.48018 2.81406 883.53197 DYNA INTERN> 92.49187 127.23187 0.00000 34.02829 26.80444 DYNA EXTERN> -167.11092 -483.32808 0.00000 -268.23863 0.00000 DYNA PRESS> 0.00000 -589.02131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -393.88038 246.95057 -640.83095 299.08828 AVER PROP> 21.32644 -391.50909 254.06263 2.37129 253.44621 AVER INTERN> 81.48039 111.44054 0.00000 36.36291 35.12541 AVER EXTERN> -155.35228 -481.02686 0.00000 -268.86108 0.00000 AVER PRESS> 0.00000 -168.96414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 430.00000 8.26373 9.80379 9.84652 11.87362 FLUC PROP> 0.70482 8.30186 9.70698 0.41502 257.45318 FLUC INTERN> 6.06386 7.43758 0.00000 4.19022 4.28335 FLUC EXTERN> 7.33753 6.73482 0.00000 3.35184 0.00000 FLUC PRESS> 0.00000 171.63546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.23977249E-02 2.23977249E-02 E AT STEP 0 : -402.71915 -402.71915 CORR. COEFFICIENT : 0.77882090 0.77882090 VELOCITIES HAVE BEEN SCALED - 0.97746 OLD TEMPERATURE - 301.7855 NEW TEMPERATURE - 288.3338 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.2218944 VELOCITY : 6.92049595E-15 1.01880029E-14 -1.16054533E-03 ANGULAR MOMENTUM : 13.042860 89.333321 2.85098238E-11 KINETIC ENERGY : 2.36857438E-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> 215000 430.00000 -400.06133 238.05982 -638.12115 288.32046 DYNA PROP> 21.36952 -397.62821 245.35992 2.43312 882.25456 DYNA INTERN> 92.49187 127.23187 0.00000 34.02829 26.80444 DYNA EXTERN> -167.11092 -483.32808 0.00000 -268.23863 0.00000 DYNA PRESS> 0.00000 -588.16971 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 -400.77534 249.18473 -649.96007 301.79413 DYNA PROP> 20.38148 -397.60716 255.67444 3.16818 -219.83647 DYNA INTERN> 74.40055 102.90998 0.00000 31.64801 37.75688 DYNA EXTERN> -146.41031 -480.09166 0.00000 -270.17352 0.00000 DYNA PRESS> 0.00000 146.55764 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 -400.25886 245.09063 -645.34949 296.83565 DYNA PROP> 20.93547 -397.46169 251.86966 2.79718 470.27801 DYNA INTERN> 87.26786 106.49352 0.00000 34.44084 33.58640 DYNA EXTERN> -158.40545 -476.58319 0.00000 -272.14946 0.00000 DYNA PRESS> 0.00000 -313.51867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.25886 245.09063 -645.34949 296.83565 DYNA PROP> 20.93547 -398.56571 251.86966 1.69315 470.27801 DYNA INTERN> 87.26786 106.49352 0.00000 34.44084 33.58640 DYNA EXTERN> -158.40545 -476.58319 0.00000 -272.14946 0.00000 DYNA PRESS> 0.00000 -313.51867 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 -399.43033 245.59289 -645.02322 297.44396 DYNA PROP> 22.53117 -397.53019 253.24661 1.90014 256.03700 DYNA INTERN> 85.05618 96.43206 0.00000 36.43330 30.61457 DYNA EXTERN> -137.98039 -487.91114 0.00000 -267.66780 0.00000 DYNA PRESS> 0.00000 -170.69133 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 -400.24050 241.23169 -641.47219 292.16200 DYNA PROP> 21.81418 -397.51616 248.14705 2.72434 617.43722 DYNA INTERN> 90.84699 105.63879 0.00000 39.83945 36.07953 DYNA EXTERN> -159.93773 -482.97501 0.00000 -270.96422 0.00000 DYNA PRESS> 0.00000 -411.62481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.24050 241.23169 -641.47219 292.16200 DYNA PROP> 21.81418 -397.63133 248.14705 2.60917 617.43722 DYNA INTERN> 90.84699 105.63879 0.00000 39.83945 36.07953 DYNA EXTERN> -159.93773 -482.97501 0.00000 -270.96422 0.00000 DYNA PRESS> 0.00000 -411.62481 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 -399.10360 242.79263 -641.89623 294.05249 DYNA PROP> 23.04029 -397.64248 250.90695 1.46112 162.50857 DYNA INTERN> 85.93385 105.48802 0.00000 29.91041 37.39791 DYNA EXTERN> -157.03414 -476.95606 0.00000 -266.63623 0.00000 DYNA PRESS> 0.00000 -108.33904 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 -399.89606 250.22611 -650.12217 303.05538 DYNA PROP> 20.74416 -397.36572 257.09906 2.53034 559.03519 DYNA INTERN> 84.03135 106.87307 0.00000 37.47534 34.00192 DYNA EXTERN> -164.83386 -481.69702 0.00000 -265.97297 0.00000 DYNA PRESS> 0.00000 -372.69013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.89606 250.22611 -650.12217 303.05538 DYNA PROP> 20.74416 -399.14771 257.09906 0.74835 559.03519 DYNA INTERN> 84.03135 106.87307 0.00000 37.47534 34.00192 DYNA EXTERN> -164.83386 -481.69702 0.00000 -265.97297 0.00000 DYNA PRESS> 0.00000 -372.69013 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 -399.66644 239.62566 -639.29210 290.21689 DYNA PROP> 20.68525 -397.35962 246.67945 2.30682 368.77173 DYNA INTERN> 81.71658 119.38665 0.00000 32.89784 33.01401 DYNA EXTERN> -153.22987 -483.90512 0.00000 -269.17219 0.00000 DYNA PRESS> 0.00000 -245.84782 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 -399.45050 244.97743 -644.42792 296.69855 DYNA PROP> 21.23494 -397.55679 252.13321 1.89371 260.07713 DYNA INTERN> 85.43880 112.72837 0.00000 37.00118 34.55945 DYNA EXTERN> -161.63225 -482.25206 0.00000 -270.27143 0.00000 DYNA PRESS> 0.00000 -173.38476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.45050 244.97743 -644.42792 296.69855 DYNA PROP> 21.23494 -398.53197 252.13321 0.91853 260.07713 DYNA INTERN> 85.43880 112.72837 0.00000 37.00118 34.55945 DYNA EXTERN> -161.63225 -482.25206 0.00000 -270.27143 0.00000 DYNA PRESS> 0.00000 -173.38476 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 -399.30595 241.76186 -641.06781 292.80410 DYNA PROP> 21.28859 -397.40719 249.11968 1.89875 -165.23047 DYNA INTERN> 76.27620 113.06008 0.00000 38.55412 39.03354 DYNA EXTERN> -151.89553 -482.64787 0.00000 -273.44835 0.00000 DYNA PRESS> 0.00000 110.15364 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 -399.82789 244.71229 -644.54018 296.37744 DYNA PROP> 21.75888 -397.58957 251.81325 2.23832 78.71420 DYNA INTERN> 84.18976 98.79307 0.00000 41.59836 38.03918 DYNA EXTERN> -143.42469 -493.37853 0.00000 -270.35733 0.00000 DYNA PRESS> 0.00000 -52.47613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.84779 246.70457 -646.55235 298.79034 AVER PROP> 21.38995 -397.48020 253.80922 2.36759 259.88559 AVER INTERN> 82.26964 107.78768 0.00000 36.68679 35.04198 AVER EXTERN> -157.49812 -481.09338 0.00000 -269.74694 0.00000 AVER PRESS> 0.00000 -173.25706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 432.00000 0.49850 8.52826 8.85457 10.32879 FLUC PROP> 0.85052 0.11372 8.17378 0.53363 283.79805 FLUC INTERN> 6.63231 7.11546 0.00000 3.74809 3.97766 FLUC EXTERN> 7.51447 6.76340 0.00000 2.65846 0.00000 FLUC PRESS> 0.00000 189.19870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.78682861E-05 9.78682861E-05 E AT STEP 0 : -397.52918 -397.52918 CORR. COEFFICIENT : 0.24844268 0.24844268 VELOCITIES HAVE BEEN SCALED - 0.99008 OLD TEMPERATURE - 296.3774 NEW TEMPERATURE - 290.5244 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.3796916 VELOCITY : -6.91165751E-16 -8.88120844E-15 -6.14251089E-03 ANGULAR MOMENTUM : 85.511442 62.702073 3.22780770E-10 KINETIC ENERGY : 6.63521009E-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> 216000 432.00000 -404.73881 239.80137 -644.54018 290.42969 DYNA PROP> 21.75888 -402.37565 246.90150 2.36316 78.19096 DYNA INTERN> 84.18976 98.79307 0.00000 41.59836 38.03918 DYNA EXTERN> -143.42469 -493.37853 0.00000 -270.35733 0.00000 DYNA PRESS> 0.00000 -52.12730 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 -405.92699 259.00894 -664.93593 313.69248 DYNA PROP> 19.38135 -402.34589 265.02156 3.58110 -76.35421 DYNA INTERN> 68.71599 100.90969 0.00000 27.96249 32.96301 DYNA EXTERN> -139.99256 -488.98733 0.00000 -266.50721 0.00000 DYNA PRESS> 0.00000 50.90281 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 -404.22657 238.52041 -642.74697 288.87829 DYNA PROP> 22.23787 -402.49015 246.06194 1.73642 339.55978 DYNA INTERN> 83.68848 114.71279 0.00000 41.88965 39.71762 DYNA EXTERN> -164.84811 -494.32598 0.00000 -263.58143 0.00000 DYNA PRESS> 0.00000 -226.37319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22657 238.52041 -642.74697 288.87829 DYNA PROP> 22.23787 -401.76968 246.06194 2.45689 339.55978 DYNA INTERN> 83.68848 114.71279 0.00000 41.88965 39.71762 DYNA EXTERN> -164.84811 -494.32598 0.00000 -263.58143 0.00000 DYNA PRESS> 0.00000 -226.37319 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 -405.11719 252.60857 -657.72576 305.94083 DYNA PROP> 20.73064 -402.30193 259.11073 2.81526 230.93243 DYNA INTERN> 79.06728 108.28191 0.00000 30.38895 42.97909 DYNA EXTERN> -158.01953 -494.72508 0.00000 -265.69837 0.00000 DYNA PRESS> 0.00000 -153.95496 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 -404.38349 234.84210 -639.22558 284.42339 DYNA PROP> 22.20789 -402.47786 242.24549 1.90563 1015.54054 DYNA INTERN> 96.05560 104.97181 0.00000 34.32821 33.55846 DYNA EXTERN> -157.94351 -477.73041 0.00000 -272.46573 0.00000 DYNA PRESS> 0.00000 -677.02703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.38349 234.84210 -639.22558 284.42339 DYNA PROP> 22.20789 -401.69259 242.24549 2.69090 1015.54054 DYNA INTERN> 96.05560 104.97181 0.00000 34.32821 33.55846 DYNA EXTERN> -157.94351 -477.73041 0.00000 -272.46573 0.00000 DYNA PRESS> 0.00000 -677.02703 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 -405.01041 253.88573 -658.89614 307.48763 DYNA PROP> 20.33882 -402.31293 260.44823 2.69747 -260.94297 DYNA INTERN> 76.82405 110.89791 0.00000 33.39079 36.63887 DYNA EXTERN> -156.93027 -493.13795 0.00000 -266.57954 0.00000 DYNA PRESS> 0.00000 173.96198 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 -404.93547 249.96860 -654.90406 302.74349 DYNA PROP> 20.90770 -402.31954 256.73799 2.61593 -161.32533 DYNA INTERN> 75.27718 91.97788 0.00000 45.25524 37.88710 DYNA EXTERN> -156.85763 -480.86701 0.00000 -267.57681 0.00000 DYNA PRESS> 0.00000 107.55022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.93547 249.96860 -654.90406 302.74349 DYNA PROP> 20.90770 -400.42558 256.73799 4.50989 -161.32533 DYNA INTERN> 75.27718 91.97788 0.00000 45.25524 37.88710 DYNA EXTERN> -156.85763 -480.86701 0.00000 -267.57681 0.00000 DYNA PRESS> 0.00000 107.55022 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 -405.33110 263.26010 -668.59121 318.84118 DYNA PROP> 19.93013 -402.42602 269.77774 2.90508 73.99630 DYNA INTERN> 65.87561 103.46549 0.00000 31.66693 36.48484 DYNA EXTERN> -152.95113 -484.57625 0.00000 -268.55671 0.00000 DYNA PRESS> 0.00000 -49.33087 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 -404.49737 233.18898 -637.68635 282.42126 DYNA PROP> 22.43100 -402.47658 240.71342 2.02079 374.72337 DYNA INTERN> 97.21588 105.94133 0.00000 33.34489 35.52334 DYNA EXTERN> -161.13391 -476.95741 0.00000 -271.62046 0.00000 DYNA PRESS> 0.00000 -249.81558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.49737 233.18898 -637.68635 282.42126 DYNA PROP> 22.43100 -402.26051 240.71342 2.23686 374.72337 DYNA INTERN> 97.21588 105.94133 0.00000 33.34489 35.52334 DYNA EXTERN> -161.13391 -476.95741 0.00000 -271.62046 0.00000 DYNA PRESS> 0.00000 -249.81558 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 -404.49939 247.59242 -652.09181 299.86564 DYNA PROP> 22.31688 -402.62586 255.06097 1.87353 63.74096 DYNA INTERN> 81.92026 105.66896 0.00000 40.70482 31.15532 DYNA EXTERN> -154.13206 -485.32513 0.00000 -272.08397 0.00000 DYNA PRESS> 0.00000 -42.49397 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 -405.81837 256.26060 -662.07897 310.36389 DYNA PROP> 20.27624 -402.61263 262.63224 3.20575 439.80331 DYNA INTERN> 78.19472 104.53139 0.00000 37.66444 39.76814 DYNA EXTERN> -149.16587 -498.41689 0.00000 -274.65491 0.00000 DYNA PRESS> 0.00000 -293.20221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.77379 243.96915 -648.74294 295.47740 AVER PROP> 21.30350 -402.42779 251.00509 2.34600 238.11981 AVER INTERN> 81.28874 106.27440 0.00000 36.91875 38.13571 AVER EXTERN> -155.29340 -487.39752 0.00000 -268.66961 0.00000 AVER PRESS> 0.00000 -158.74654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 434.00000 0.51089 9.14954 9.48670 11.08125 FLUC PROP> 0.83079 0.09529 8.83946 0.55347 282.32757 FLUC INTERN> 7.04134 6.70829 0.00000 4.43605 4.34610 FLUC EXTERN> 6.49945 6.86577 0.00000 2.72592 0.00000 FLUC PRESS> 0.00000 188.21838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.72107107E-05 -1.72107107E-05 E AT STEP 0 : -402.41917 -402.41917 CORR. COEFFICIENT : -5.21386840E-02 -5.21386840E-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> 217000 434.00000 -405.81837 256.26060 -662.07897 310.36389 DYNA PROP> 20.27624 -404.27120 262.63224 1.54717 439.80331 DYNA INTERN> 78.19472 104.53139 0.00000 37.66444 39.76814 DYNA EXTERN> -149.16587 -498.41689 0.00000 -274.65491 0.00000 DYNA PRESS> 0.00000 -293.20221 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 -404.94042 243.15588 -648.09630 294.49243 DYNA PROP> 21.25497 -402.67516 250.50129 2.26526 44.75894 DYNA INTERN> 82.85879 109.01850 0.00000 35.84373 42.11644 DYNA EXTERN> -151.82586 -491.58942 0.00000 -274.51848 0.00000 DYNA PRESS> 0.00000 -29.83930 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 -405.28294 239.59484 -644.87778 290.17956 DYNA PROP> 20.78194 -402.54405 246.57191 2.73889 643.41685 DYNA INTERN> 78.89117 124.89028 0.00000 32.67041 33.47626 DYNA EXTERN> -153.35988 -489.44133 0.00000 -272.00469 0.00000 DYNA PRESS> 0.00000 -428.94457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.28294 239.59484 -644.87778 290.17956 DYNA PROP> 20.78194 -404.49930 246.57191 0.78364 643.41685 DYNA INTERN> 78.89117 124.89028 0.00000 32.67041 33.47626 DYNA EXTERN> -153.35988 -489.44133 0.00000 -272.00469 0.00000 DYNA PRESS> 0.00000 -428.94457 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 -404.71699 241.18846 -645.90545 292.10964 DYNA PROP> 21.53604 -402.48693 248.21466 2.23006 455.39506 DYNA INTERN> 83.32597 107.86675 0.00000 29.02680 42.73968 DYNA EXTERN> -164.77721 -472.41675 0.00000 -271.67069 0.00000 DYNA PRESS> 0.00000 -303.59671 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 -404.86494 238.58293 -643.44788 288.95402 DYNA PROP> 21.05206 -402.28240 245.46282 2.58254 -32.96320 DYNA INTERN> 75.21674 120.54667 0.00000 34.42265 31.01623 DYNA EXTERN> -152.22815 -485.53612 0.00000 -266.88591 0.00000 DYNA PRESS> 0.00000 21.97547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86494 238.58293 -643.44788 288.95402 DYNA PROP> 21.05206 -403.76062 245.46282 1.10433 -32.96320 DYNA INTERN> 75.21674 120.54667 0.00000 34.42265 31.01623 DYNA EXTERN> -152.22815 -485.53612 0.00000 -266.88591 0.00000 DYNA PRESS> 0.00000 21.97547 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 -404.66970 255.96589 -660.63559 310.00697 DYNA PROP> 20.75445 -402.21320 262.77792 2.45650 -134.62060 DYNA INTERN> 77.54406 102.26081 0.00000 41.88357 32.86092 DYNA EXTERN> -157.66210 -491.80501 0.00000 -265.71784 0.00000 DYNA PRESS> 0.00000 89.74707 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 -404.63533 252.45972 -657.09504 305.76055 DYNA PROP> 21.11937 -402.21625 259.36199 2.41908 179.45692 DYNA INTERN> 78.97906 110.23997 0.00000 36.97059 30.07116 DYNA EXTERN> -161.00029 -483.69784 0.00000 -268.65770 0.00000 DYNA PRESS> 0.00000 -119.63795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.63533 252.45972 -657.09504 305.76055 DYNA PROP> 21.11937 -402.51759 259.36199 2.11774 179.45692 DYNA INTERN> 78.97906 110.23997 0.00000 36.97059 30.07116 DYNA EXTERN> -161.00029 -483.69784 0.00000 -268.65770 0.00000 DYNA PRESS> 0.00000 -119.63795 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 -403.95380 237.11952 -641.07332 287.18164 DYNA PROP> 22.18301 -402.30821 244.74340 1.64559 429.10952 DYNA INTERN> 92.51987 116.78100 0.00000 35.99206 31.31223 DYNA EXTERN> -158.39916 -488.92487 0.00000 -270.35445 0.00000 DYNA PRESS> 0.00000 -286.07302 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 -404.69088 244.07364 -648.76452 295.60396 DYNA PROP> 21.57763 -402.48587 251.40241 2.20501 82.61808 DYNA INTERN> 73.77882 107.40757 0.00000 43.00043 38.52086 DYNA EXTERN> -152.01821 -488.35263 0.00000 -271.10136 0.00000 DYNA PRESS> 0.00000 -55.07872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69088 244.07364 -648.76452 295.60396 DYNA PROP> 21.57763 -401.93766 251.40241 2.75322 82.61808 DYNA INTERN> 73.77882 107.40757 0.00000 43.00043 38.52086 DYNA EXTERN> -152.01821 -488.35263 0.00000 -271.10136 0.00000 DYNA PRESS> 0.00000 -55.07872 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 -405.00664 240.82338 -645.83001 291.66747 DYNA PROP> 20.93064 -402.37126 247.64006 2.63538 154.26375 DYNA INTERN> 82.70688 109.97119 0.00000 37.58663 33.07842 DYNA EXTERN> -150.92212 -485.99176 0.00000 -272.25925 0.00000 DYNA PRESS> 0.00000 -102.84250 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 -404.00460 230.22342 -634.22802 278.82959 DYNA PROP> 22.23348 -402.50856 238.05042 1.49605 553.19875 DYNA INTERN> 86.29914 117.73663 0.00000 33.59736 41.08491 DYNA EXTERN> -175.80202 -461.39938 0.00000 -275.74466 0.00000 DYNA PRESS> 0.00000 -368.79917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.77353 244.58085 -649.35438 296.21825 AVER PROP> 21.34082 -402.41486 251.65967 2.35867 247.11102 AVER INTERN> 81.87140 110.01061 0.00000 35.92932 36.31019 AVER EXTERN> -156.01795 -486.72205 0.00000 -270.73590 0.00000 AVER PRESS> 0.00000 -164.74068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 436.00000 0.40025 8.48557 8.65603 10.27710 FLUC PROP> 0.61561 0.15464 8.25924 0.39525 270.32721 FLUC INTERN> 6.26172 6.86174 0.00000 3.54358 4.01728 FLUC EXTERN> 6.41729 7.51939 0.00000 2.88560 0.00000 FLUC PRESS> 0.00000 180.21814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.52577568E-04 2.52577568E-04 E AT STEP 0 : -402.54128 -402.54128 CORR. COEFFICIENT : 0.47150621 0.47150621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.00460 230.22342 -634.22802 278.82959 DYNA PROP> 22.23348 -401.50750 238.05042 2.49710 553.19875 DYNA INTERN> 86.29914 117.73663 0.00000 33.59736 41.08491 DYNA EXTERN> -175.80202 -461.39938 0.00000 -275.74466 0.00000 DYNA PRESS> 0.00000 -368.79917 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 -405.11932 250.97093 -656.09026 303.95745 DYNA PROP> 20.30906 -402.39268 257.48402 2.72664 302.07387 DYNA INTERN> 70.57370 110.05893 0.00000 39.91330 28.47408 DYNA EXTERN> -155.77648 -481.55566 0.00000 -267.77813 0.00000 DYNA PRESS> 0.00000 -201.38258 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 -404.83386 244.35577 -649.18963 295.94565 DYNA PROP> 20.50311 -402.12267 250.97457 2.71118 708.93946 DYNA INTERN> 82.15963 103.28803 0.00000 33.12807 40.54349 DYNA EXTERN> -161.37730 -475.46445 0.00000 -271.46710 0.00000 DYNA PRESS> 0.00000 -472.62631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83386 244.35577 -649.18963 295.94565 DYNA PROP> 20.50311 -403.16870 250.97457 1.66516 708.93946 DYNA INTERN> 82.15963 103.28803 0.00000 33.12807 40.54349 DYNA EXTERN> -161.37730 -475.46445 0.00000 -271.46710 0.00000 DYNA PRESS> 0.00000 -472.62631 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 -403.96241 242.83294 -646.79535 294.10131 DYNA PROP> 21.79977 -402.26053 250.33802 1.70187 -426.09205 DYNA INTERN> 80.24627 101.91893 0.00000 33.65449 40.38877 DYNA EXTERN> -142.65636 -496.15993 0.00000 -264.18753 0.00000 DYNA PRESS> 0.00000 284.06136 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 -404.69437 244.74595 -649.44032 296.41820 DYNA PROP> 21.53696 -402.38187 251.97246 2.31251 526.59639 DYNA INTERN> 72.51501 126.58748 0.00000 32.33868 33.17474 DYNA EXTERN> -153.34419 -492.71389 0.00000 -267.99815 0.00000 DYNA PRESS> 0.00000 -351.06426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69437 244.74595 -649.44032 296.41820 DYNA PROP> 21.53696 -401.40739 251.97246 3.28698 526.59639 DYNA INTERN> 72.51501 126.58748 0.00000 32.33868 33.17474 DYNA EXTERN> -153.34419 -492.71389 0.00000 -267.99815 0.00000 DYNA PRESS> 0.00000 -351.06426 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 -404.19362 243.35179 -647.54541 294.72970 DYNA PROP> 22.32916 -402.56755 251.14271 1.62607 185.45234 DYNA INTERN> 78.28543 108.51936 0.00000 36.91123 39.67811 DYNA EXTERN> -143.33404 -499.45565 0.00000 -268.14986 0.00000 DYNA PRESS> 0.00000 -123.63489 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 -404.60634 242.10951 -646.71585 293.22515 DYNA PROP> 21.62559 -402.49266 249.54434 2.11368 -9.03253 DYNA INTERN> 82.65954 106.68608 0.00000 31.42961 37.81663 DYNA EXTERN> -149.22872 -485.54490 0.00000 -270.53410 0.00000 DYNA PRESS> 0.00000 6.02169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60634 242.10951 -646.71585 293.22515 DYNA PROP> 21.62559 -403.13329 249.54434 1.47304 -9.03253 DYNA INTERN> 82.65954 106.68608 0.00000 31.42961 37.81663 DYNA EXTERN> -149.22872 -485.54490 0.00000 -270.53410 0.00000 DYNA PRESS> 0.00000 6.02169 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 -405.67735 250.44426 -656.12161 303.31958 DYNA PROP> 20.35666 -402.46084 257.01497 3.21651 52.57763 DYNA INTERN> 69.73025 111.69964 0.00000 35.77462 30.86537 DYNA EXTERN> -150.29132 -482.11419 0.00000 -271.78598 0.00000 DYNA PRESS> 0.00000 -35.05175 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 -403.92381 221.93547 -625.85928 268.79184 DYNA PROP> 22.70243 -402.51242 230.39561 1.41139 539.94195 DYNA INTERN> 89.80005 114.26556 0.00000 41.45407 35.28558 DYNA EXTERN> -156.00572 -478.77017 0.00000 -271.88866 0.00000 DYNA PRESS> 0.00000 -359.96130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92381 221.93547 -625.85928 268.79184 DYNA PROP> 22.70243 -403.11712 230.39561 0.80669 539.94195 DYNA INTERN> 89.80005 114.26556 0.00000 41.45407 35.28558 DYNA EXTERN> -156.00572 -478.77017 0.00000 -271.88866 0.00000 DYNA PRESS> 0.00000 -359.96130 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 -405.65834 240.81048 -646.46882 291.65185 DYNA PROP> 21.05331 -402.44678 247.71386 3.21156 258.37266 DYNA INTERN> 83.62513 95.16805 0.00000 38.09752 32.35234 DYNA EXTERN> -141.25745 -480.10024 0.00000 -274.35417 0.00000 DYNA PRESS> 0.00000 -172.24844 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 -404.50242 229.07209 -633.57451 277.43518 DYNA PROP> 22.36397 -402.44732 236.88088 2.05510 172.58701 DYNA INTERN> 90.66151 120.50405 0.00000 31.59902 34.97152 DYNA EXTERN> -155.87132 -483.80250 0.00000 -271.63679 0.00000 DYNA PRESS> 0.00000 -115.05801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.78306 244.34147 -649.12453 295.92833 AVER PROP> 21.47552 -402.38616 251.53374 2.39690 250.05615 AVER INTERN> 80.85091 107.58958 0.00000 34.79806 37.53508 AVER EXTERN> -155.52280 -484.23055 0.00000 -270.14482 0.00000 AVER PRESS> 0.00000 -166.70410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 438.00000 0.46740 8.70944 8.98316 10.54823 FLUC PROP> 0.76808 0.13971 8.40960 0.47901 263.85624 FLUC INTERN> 6.26074 7.06143 0.00000 3.19744 4.17776 FLUC EXTERN> 6.99458 6.91458 0.00000 2.64181 0.00000 FLUC PRESS> 0.00000 175.90416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.37237502E-04 -2.37237502E-04 E AT STEP 0 : -402.26742 -402.26742 CORR. COEFFICIENT : -0.49017665 -0.49017665 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.50242 229.07209 -633.57451 277.43518 DYNA PROP> 22.36397 -404.09050 236.88088 0.41192 172.58701 DYNA INTERN> 90.66151 120.50405 0.00000 31.59902 34.97152 DYNA EXTERN> -155.87132 -483.80250 0.00000 -271.63679 0.00000 DYNA PRESS> 0.00000 -115.05801 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 -405.27242 269.00465 -674.27707 325.79855 DYNA PROP> 20.87194 -402.27828 275.85644 2.99414 443.47436 DYNA INTERN> 74.83769 97.53377 0.00000 28.92126 36.51655 DYNA EXTERN> -153.91869 -490.41803 0.00000 -267.74961 0.00000 DYNA PRESS> 0.00000 -295.64957 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 -404.58878 252.17320 -656.76198 305.41354 DYNA PROP> 22.27460 -402.36173 259.60522 2.22705 293.62001 DYNA INTERN> 81.21033 102.79158 0.00000 31.63139 32.62563 DYNA EXTERN> -155.37448 -478.79612 0.00000 -270.85032 0.00000 DYNA PRESS> 0.00000 -195.74667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58878 252.17320 -656.76198 305.41354 DYNA PROP> 22.27460 -400.46720 259.60522 4.12159 293.62001 DYNA INTERN> 81.21033 102.79158 0.00000 31.63139 32.62563 DYNA EXTERN> -155.37448 -478.79612 0.00000 -270.85032 0.00000 DYNA PRESS> 0.00000 -195.74667 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 -404.44214 225.67007 -630.11221 273.31491 DYNA PROP> 21.96196 -402.59445 233.27403 1.84770 561.95157 DYNA INTERN> 86.39862 118.55627 0.00000 35.81956 41.19826 DYNA EXTERN> -156.25022 -480.92896 0.00000 -274.90575 0.00000 DYNA PRESS> 0.00000 -374.63438 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 -404.38501 246.73794 -651.12296 298.83076 DYNA PROP> 21.39959 -402.44029 254.12441 1.94472 432.35626 DYNA INTERN> 83.68359 108.43460 0.00000 42.41360 34.19564 DYNA EXTERN> -163.84128 -484.82418 0.00000 -271.18492 0.00000 DYNA PRESS> 0.00000 -288.23750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.38501 246.73794 -651.12296 298.83076 DYNA PROP> 21.39959 -402.15948 254.12441 2.22553 432.35626 DYNA INTERN> 83.68359 108.43460 0.00000 42.41360 34.19564 DYNA EXTERN> -163.84128 -484.82418 0.00000 -271.18492 0.00000 DYNA PRESS> 0.00000 -288.23750 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 -404.49261 239.90669 -644.39930 290.55726 DYNA PROP> 20.97538 -402.21847 247.10651 2.27414 678.60047 DYNA INTERN> 83.45102 108.32163 0.00000 39.04879 34.93448 DYNA EXTERN> -158.78251 -481.13172 0.00000 -270.24099 0.00000 DYNA PRESS> 0.00000 -452.40031 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 -404.24584 244.87349 -649.11933 296.57268 DYNA PROP> 21.44416 -401.94313 252.11278 2.30271 449.61368 DYNA INTERN> 84.97460 108.01409 0.00000 39.03915 32.19461 DYNA EXTERN> -150.29148 -496.89702 0.00000 -266.15328 0.00000 DYNA PRESS> 0.00000 -299.74245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.24584 244.87349 -649.11933 296.57268 DYNA PROP> 21.44416 -400.10404 252.11278 4.14180 449.61368 DYNA INTERN> 84.97460 108.01409 0.00000 39.03915 32.19461 DYNA EXTERN> -150.29148 -496.89702 0.00000 -266.15328 0.00000 DYNA PRESS> 0.00000 -299.74245 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 -404.18845 232.13231 -636.32076 281.14150 DYNA PROP> 22.32605 -402.28658 239.75215 1.90187 72.93773 DYNA INTERN> 95.65532 100.61624 0.00000 37.54411 44.24173 DYNA EXTERN> -145.59925 -505.41734 0.00000 -263.36158 0.00000 DYNA PRESS> 0.00000 -48.62516 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 -405.03784 253.23254 -658.27037 306.69653 DYNA PROP> 20.31631 -402.35943 259.94259 2.67840 472.65680 DYNA INTERN> 82.54750 110.67247 0.00000 36.44941 31.15548 DYNA EXTERN> -163.85611 -488.92012 0.00000 -266.31901 0.00000 DYNA PRESS> 0.00000 -315.10453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03784 253.23254 -658.27037 306.69653 DYNA PROP> 20.31631 -403.68929 259.94259 1.34855 472.65680 DYNA INTERN> 82.54750 110.67247 0.00000 36.44941 31.15548 DYNA EXTERN> -163.85611 -488.92012 0.00000 -266.31901 0.00000 DYNA PRESS> 0.00000 -315.10453 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 -404.60599 267.75949 -672.36548 324.29050 DYNA PROP> 20.52578 -402.21591 274.69231 2.39008 -83.43665 DYNA INTERN> 67.56922 107.68071 0.00000 41.22830 29.44501 DYNA EXTERN> -159.77706 -494.94925 0.00000 -263.56242 0.00000 DYNA PRESS> 0.00000 55.62443 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 -404.31137 237.96373 -642.27510 288.20408 DYNA PROP> 21.48079 -402.34931 245.17123 1.96206 115.06299 DYNA INTERN> 81.74896 114.20131 0.00000 36.02800 42.50933 DYNA EXTERN> -151.20017 -499.16287 0.00000 -266.39965 0.00000 DYNA PRESS> 0.00000 -76.70866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.66392 246.78032 -651.44424 298.88208 AVER PROP> 21.33055 -402.29131 253.89672 2.37261 247.52488 AVER INTERN> 81.82475 108.75786 0.00000 37.62929 36.35655 AVER EXTERN> -156.89695 -491.09191 0.00000 -268.02383 0.00000 AVER PRESS> 0.00000 -165.01658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 440.00000 0.44872 8.63471 8.89272 10.45772 FLUC PROP> 0.70704 0.15917 8.37439 0.45975 233.66461 FLUC INTERN> 6.54419 6.34030 0.00000 5.64942 4.37562 FLUC EXTERN> 5.51316 9.08598 0.00000 3.48446 0.00000 FLUC PRESS> 0.00000 155.77641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40477560E-04 2.40477560E-04 E AT STEP 0 : -402.41167 -402.41167 CORR. COEFFICIENT : 0.43614677 0.43614677 VELOCITIES HAVE BEEN SCALED - 0.98875 OLD TEMPERATURE - 288.2041 NEW TEMPERATURE - 281.7563 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6451761 VELOCITY : -1.13453804E-14 -1.12057489E-14 -6.68147254E-03 ANGULAR MOMENTUM : 471.35459 312.07687 1.91305629E-10 KINETIC ENERGY : 7.85067835E-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> 220000 440.00000 -410.05738 232.21772 -642.27510 281.24494 DYNA PROP> 21.48079 -407.66136 239.42374 2.39602 114.40947 DYNA INTERN> 81.74896 114.20131 0.00000 36.02800 42.50933 DYNA EXTERN> -151.20017 -499.16287 0.00000 -266.39965 0.00000 DYNA PRESS> 0.00000 -76.27298 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 -410.55504 243.79123 -654.34627 295.26192 DYNA PROP> 20.55534 -408.20800 250.56777 2.34704 637.57830 DYNA INTERN> 82.95235 113.96862 0.00000 30.91299 33.25892 DYNA EXTERN> -166.50716 -476.12801 0.00000 -272.80399 0.00000 DYNA PRESS> 0.00000 -425.05220 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 -410.73257 250.04965 -660.78222 302.84165 DYNA PROP> 20.99605 -408.37070 256.90037 2.36187 481.37528 DYNA INTERN> 78.14493 108.27902 0.00000 26.21740 40.37945 DYNA EXTERN> -152.65792 -490.56793 0.00000 -270.57715 0.00000 DYNA PRESS> 0.00000 -320.91686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.73257 250.04965 -660.78222 302.84165 DYNA PROP> 20.99605 -409.79548 256.90037 0.93709 481.37528 DYNA INTERN> 78.14493 108.27902 0.00000 26.21740 40.37945 DYNA EXTERN> -152.65792 -490.56793 0.00000 -270.57715 0.00000 DYNA PRESS> 0.00000 -320.91686 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 -410.78222 252.72674 -663.50897 306.08395 DYNA PROP> 20.60452 -408.20991 259.33558 2.57232 471.54381 DYNA INTERN> 72.85857 120.78137 0.00000 30.00500 31.96832 DYNA EXTERN> -167.46603 -472.93324 0.00000 -278.72296 0.00000 DYNA PRESS> 0.00000 -314.36254 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 -409.88488 217.31350 -627.19838 263.19405 DYNA PROP> 21.70090 -408.36344 224.94105 1.52143 593.07007 DYNA INTERN> 80.31599 117.26155 0.00000 40.95794 45.75814 DYNA EXTERN> -167.27705 -467.72070 0.00000 -276.49425 0.00000 DYNA PRESS> 0.00000 -395.38005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88488 217.31350 -627.19838 263.19405 DYNA PROP> 21.70090 -404.73473 224.94105 5.15014 593.07007 DYNA INTERN> 80.31599 117.26155 0.00000 40.95794 45.75814 DYNA EXTERN> -167.27705 -467.72070 0.00000 -276.49425 0.00000 DYNA PRESS> 0.00000 -395.38005 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 -410.72265 240.28016 -651.00282 291.00958 DYNA PROP> 20.50953 -408.28564 246.97596 2.43701 485.64278 DYNA INTERN> 74.83791 125.50356 0.00000 26.42247 38.82296 DYNA EXTERN> -169.45935 -473.51372 0.00000 -273.61665 0.00000 DYNA PRESS> 0.00000 -323.76185 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 -410.07967 254.62453 -664.70419 308.38241 DYNA PROP> 21.31288 -408.24183 261.80868 1.83784 -111.80652 DYNA INTERN> 75.09086 100.24207 0.00000 33.84255 37.98460 DYNA EXTERN> -157.75623 -485.24428 0.00000 -268.86376 0.00000 DYNA PRESS> 0.00000 74.53768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.07967 254.62453 -664.70419 308.38241 DYNA PROP> 21.31288 -409.91921 261.80868 0.16046 -111.80652 DYNA INTERN> 75.09086 100.24207 0.00000 33.84255 37.98460 DYNA EXTERN> -157.75623 -485.24428 0.00000 -268.86376 0.00000 DYNA PRESS> 0.00000 74.53768 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 -410.91794 241.84720 -652.76514 292.90745 DYNA PROP> 19.94839 -408.26048 248.14629 2.65747 306.48196 DYNA INTERN> 76.73541 108.16621 0.00000 29.04329 39.79011 DYNA EXTERN> -158.50534 -477.64148 0.00000 -270.35334 0.00000 DYNA PRESS> 0.00000 -204.32130 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 -409.87136 239.21056 -649.08192 289.71415 DYNA PROP> 21.34367 -408.02687 246.35305 1.84448 192.49898 DYNA INTERN> 73.63137 116.67316 0.00000 34.27682 35.98931 DYNA EXTERN> -147.30451 -495.13532 0.00000 -267.21275 0.00000 DYNA PRESS> 0.00000 -128.33265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.87136 239.21056 -649.08192 289.71415 DYNA PROP> 21.34367 -404.72876 246.35305 5.14259 192.49898 DYNA INTERN> 73.63137 116.67316 0.00000 34.27682 35.98931 DYNA EXTERN> -147.30451 -495.13532 0.00000 -267.21275 0.00000 DYNA PRESS> 0.00000 -128.33265 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 -410.19478 247.59663 -657.79141 299.87073 DYNA PROP> 20.16944 -407.87190 254.39496 2.32288 504.41377 DYNA INTERN> 85.36211 102.37239 0.00000 34.97711 40.97163 DYNA EXTERN> -168.81219 -487.91766 0.00000 -264.74480 0.00000 DYNA PRESS> 0.00000 -336.27585 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 -410.13525 247.65272 -657.78797 299.93867 DYNA PROP> 21.26392 -407.96802 254.50335 2.16722 404.88210 DYNA INTERN> 79.47610 107.97203 0.00000 39.91746 37.83044 DYNA EXTERN> -162.64706 -492.71132 0.00000 -267.62562 0.00000 DYNA PRESS> 0.00000 -269.92140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.45235 244.92988 -655.38223 296.64096 AVER PROP> 20.85486 -408.18635 251.72744 2.26600 274.29262 AVER INTERN> 79.11842 108.02160 0.00000 33.59003 35.85900 AVER EXTERN> -158.30818 -483.12019 0.00000 -270.54290 0.00000 AVER PRESS> 0.00000 -182.86175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 442.00000 0.40067 8.39400 8.60724 10.16619 FLUC PROP> 0.61826 0.15424 8.17098 0.40134 238.30107 FLUC INTERN> 6.10948 6.54859 0.00000 4.85653 4.02632 FLUC EXTERN> 6.93975 7.79949 0.00000 3.53642 0.00000 FLUC PRESS> 0.00000 158.86738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01516856E-04 3.01516856E-04 E AT STEP 0 : -408.33726 -408.33726 CORR. COEFFICIENT : 0.56431987 0.56431987 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.13525 247.65272 -657.78797 299.93867 DYNA PROP> 21.26392 -409.00092 254.50335 1.13432 404.88210 DYNA INTERN> 79.47610 107.97203 0.00000 39.91746 37.83044 DYNA EXTERN> -162.64706 -492.71132 0.00000 -267.62562 0.00000 DYNA PRESS> 0.00000 -269.92140 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 -410.67706 234.17462 -644.85168 283.61499 DYNA PROP> 20.16844 -407.87683 240.52182 2.80023 -144.44975 DYNA INTERN> 74.82961 122.94535 0.00000 35.49868 32.13557 DYNA EXTERN> -145.65561 -498.39286 0.00000 -266.21241 0.00000 DYNA PRESS> 0.00000 96.29983 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 -410.02110 224.82571 -634.84681 272.29229 DYNA PROP> 20.83898 -407.83039 231.54309 2.19070 260.13104 DYNA INTERN> 86.11173 113.62569 0.00000 43.01938 34.31282 DYNA EXTERN> -164.80500 -479.99022 0.00000 -267.12121 0.00000 DYNA PRESS> 0.00000 -173.42069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.02110 224.82571 -634.84681 272.29229 DYNA PROP> 20.83898 -407.98541 231.54309 2.03569 260.13104 DYNA INTERN> 86.11173 113.62569 0.00000 43.01938 34.31282 DYNA EXTERN> -164.80500 -479.99022 0.00000 -267.12121 0.00000 DYNA PRESS> 0.00000 -173.42069 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 -410.12290 236.52686 -646.64976 286.46385 DYNA PROP> 20.59735 -407.93156 243.23771 2.19134 380.13412 DYNA INTERN> 76.82277 115.17869 0.00000 41.86902 40.58466 DYNA EXTERN> -163.04142 -487.50671 0.00000 -270.55678 0.00000 DYNA PRESS> 0.00000 -253.42275 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 -410.83596 245.63009 -656.46606 297.48901 DYNA PROP> 19.68295 -407.98060 251.80990 2.85536 684.52378 DYNA INTERN> 84.81746 108.75134 0.00000 38.35369 30.02429 DYNA EXTERN> -166.39877 -481.22891 0.00000 -270.78515 0.00000 DYNA PRESS> 0.00000 -456.34919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.83596 245.63009 -656.46606 297.48901 DYNA PROP> 19.68295 -409.48046 251.80990 1.35550 684.52378 DYNA INTERN> 84.81746 108.75134 0.00000 38.35369 30.02429 DYNA EXTERN> -166.39877 -481.22891 0.00000 -270.78515 0.00000 DYNA PRESS> 0.00000 -456.34919 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 -410.58143 238.76854 -649.34998 289.17881 DYNA PROP> 20.66349 -408.03628 245.54194 2.54515 227.30496 DYNA INTERN> 72.07828 105.21739 0.00000 38.94674 34.69699 DYNA EXTERN> -147.58057 -484.36423 0.00000 -268.34458 0.00000 DYNA PRESS> 0.00000 -151.53664 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 -410.30642 243.96311 -654.26954 295.47009 DYNA PROP> 20.70477 -408.02806 250.73243 2.27836 250.38370 DYNA INTERN> 77.68266 113.01989 0.00000 38.38456 32.68771 DYNA EXTERN> -164.27340 -481.89757 0.00000 -269.87338 0.00000 DYNA PRESS> 0.00000 -166.92246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30642 243.96311 -654.26954 295.47009 DYNA PROP> 20.70477 -408.65086 250.73243 1.65556 250.38370 DYNA INTERN> 77.68266 113.01989 0.00000 38.38456 32.68771 DYNA EXTERN> -164.27340 -481.89757 0.00000 -269.87338 0.00000 DYNA PRESS> 0.00000 -166.92246 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 -410.23501 246.81523 -657.05024 298.92436 DYNA PROP> 20.55886 -407.98692 253.72030 2.24809 230.20183 DYNA INTERN> 81.10387 123.13167 0.00000 30.75635 30.97451 DYNA EXTERN> -161.02412 -496.66282 0.00000 -265.32970 0.00000 DYNA PRESS> 0.00000 -153.46789 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 -410.30780 250.98896 -661.29676 303.97927 DYNA PROP> 20.97148 -407.95916 257.89807 2.34864 290.15492 DYNA INTERN> 80.16345 109.08976 0.00000 37.57409 27.96738 DYNA EXTERN> -162.70842 -487.17476 0.00000 -266.20825 0.00000 DYNA PRESS> 0.00000 -193.43662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30780 250.98896 -661.29676 303.97927 DYNA PROP> 20.97148 -408.62009 257.89807 1.68771 290.15492 DYNA INTERN> 80.16345 109.08976 0.00000 37.57409 27.96738 DYNA EXTERN> -162.70842 -487.17476 0.00000 -266.20825 0.00000 DYNA PRESS> 0.00000 -193.43662 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 -410.26941 242.52481 -652.79422 293.72812 DYNA PROP> 20.83749 -408.02624 249.24874 2.24317 136.58865 DYNA INTERN> 80.70465 106.90623 0.00000 31.98846 41.97841 DYNA EXTERN> -146.95496 -499.41319 0.00000 -268.00381 0.00000 DYNA PRESS> 0.00000 -91.05910 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 -409.49982 235.97852 -645.47833 285.79974 DYNA PROP> 21.33277 -407.89736 243.37022 1.60246 528.13601 DYNA INTERN> 81.13104 107.55571 0.00000 39.22211 32.64640 DYNA EXTERN> -152.39069 -484.87253 0.00000 -268.77036 0.00000 DYNA PRESS> 0.00000 -352.09067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.24169 243.66226 -653.90395 295.10572 AVER PROP> 20.71832 -407.98283 250.43556 2.25886 236.56225 AVER INTERN> 78.97208 109.93802 0.00000 37.30814 35.10316 AVER EXTERN> -158.74439 -488.42488 0.00000 -268.05607 0.00000 AVER PRESS> 0.00000 -157.70817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 444.00000 0.33885 8.80601 9.00486 10.66519 FLUC PROP> 0.56232 0.08615 8.63716 0.35533 208.43140 FLUC INTERN> 5.86605 7.09189 0.00000 5.33112 3.99295 FLUC EXTERN> 6.03679 8.43336 0.00000 2.20685 0.00000 FLUC PRESS> 0.00000 138.95427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.18326526E-07 4.18326526E-07 E AT STEP 0 : -407.98304 -407.98304 CORR. COEFFICIENT : 1.40169740E-03 1.40169740E-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> 222000 444.00000 -409.49982 235.97852 -645.47833 285.79974 DYNA PROP> 21.33277 -403.73801 243.37022 5.76180 528.13601 DYNA INTERN> 81.13104 107.55571 0.00000 39.22211 32.64640 DYNA EXTERN> -152.39069 -484.87253 0.00000 -268.77036 0.00000 DYNA PRESS> 0.00000 -352.09067 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 -410.10008 229.84580 -639.94588 278.37225 DYNA PROP> 20.49798 -407.78448 236.45503 2.31560 -164.34511 DYNA INTERN> 78.22611 107.68164 0.00000 45.46543 38.39671 DYNA EXTERN> -156.77497 -486.27292 0.00000 -266.66787 0.00000 DYNA PRESS> 0.00000 109.56341 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 -409.70240 250.13053 -659.83294 302.93962 DYNA PROP> 21.03375 -407.88545 257.06530 1.81695 396.68460 DYNA INTERN> 75.26498 98.33150 0.00000 51.39943 38.42634 DYNA EXTERN> -163.08901 -490.19953 0.00000 -269.96665 0.00000 DYNA PRESS> 0.00000 -264.45640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.70240 250.13053 -659.83294 302.93962 DYNA PROP> 21.03375 -410.10315 257.06530 -0.40075 396.68460 DYNA INTERN> 75.26498 98.33150 0.00000 51.39943 38.42634 DYNA EXTERN> -163.08901 -490.19953 0.00000 -269.96665 0.00000 DYNA PRESS> 0.00000 -264.45640 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 -410.81009 266.12027 -676.93035 322.30520 DYNA PROP> 19.46184 -407.96380 272.00562 2.84628 -15.09790 DYNA INTERN> 77.71504 92.01824 0.00000 41.23065 35.74266 DYNA EXTERN> -169.39732 -486.58982 0.00000 -267.64980 0.00000 DYNA PRESS> 0.00000 10.06526 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 -410.18929 245.51619 -655.70548 297.35106 DYNA PROP> 21.07542 -408.11996 252.29531 2.06933 117.49388 DYNA INTERN> 85.37941 103.07818 0.00000 33.82067 34.80192 DYNA EXTERN> -156.09113 -487.83983 0.00000 -268.85470 0.00000 DYNA PRESS> 0.00000 -78.32926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18929 245.51619 -655.70548 297.35106 DYNA PROP> 21.07542 -407.67257 252.29531 2.51672 117.49388 DYNA INTERN> 85.37941 103.07818 0.00000 33.82067 34.80192 DYNA EXTERN> -156.09113 -487.83983 0.00000 -268.85470 0.00000 DYNA PRESS> 0.00000 -78.32926 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 -410.11384 238.04504 -648.15887 288.30255 DYNA PROP> 20.77550 -408.00556 244.77834 2.10828 755.68935 DYNA INTERN> 82.16615 118.05715 0.00000 35.42332 44.18351 DYNA EXTERN> -171.57292 -487.29776 0.00000 -269.11833 0.00000 DYNA PRESS> 0.00000 -503.79290 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 -410.17235 234.10730 -644.27965 283.53346 DYNA PROP> 20.45085 -407.86484 240.66891 2.30751 198.22457 DYNA INTERN> 78.05407 113.80364 0.00000 40.62027 35.34775 DYNA EXTERN> -151.44086 -493.25651 0.00000 -267.40801 0.00000 DYNA PRESS> 0.00000 -132.14971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.17235 234.10730 -644.27965 283.53346 DYNA PROP> 20.45085 -405.93850 240.66891 4.23386 198.22457 DYNA INTERN> 78.05407 113.80364 0.00000 40.62027 35.34775 DYNA EXTERN> -151.44086 -493.25651 0.00000 -267.40801 0.00000 DYNA PRESS> 0.00000 -132.14971 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 -410.28016 234.85484 -645.13500 284.43883 DYNA PROP> 20.83602 -407.83962 241.49358 2.44055 247.00099 DYNA INTERN> 82.66785 112.73643 0.00000 36.31090 36.61138 DYNA EXTERN> -166.92653 -477.05637 0.00000 -269.47867 0.00000 DYNA PRESS> 0.00000 -164.66733 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 -409.39065 219.54014 -628.93079 265.89079 DYNA PROP> 22.37279 -408.03260 227.07945 1.35805 -7.67736 DYNA INTERN> 84.43858 119.19460 0.00000 40.76754 35.71951 DYNA EXTERN> -154.84618 -486.92953 0.00000 -267.27532 0.00000 DYNA PRESS> 0.00000 5.11824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.39065 219.54014 -628.93079 265.89079 DYNA PROP> 22.37279 -406.93934 227.07945 2.45131 -7.67736 DYNA INTERN> 84.43858 119.19460 0.00000 40.76754 35.71951 DYNA EXTERN> -154.84618 -486.92953 0.00000 -267.27532 0.00000 DYNA PRESS> 0.00000 5.11824 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 -410.49933 255.90923 -666.40856 309.93835 DYNA PROP> 20.17503 -407.86685 262.09887 2.63248 541.86829 DYNA INTERN> 82.01876 98.02172 0.00000 27.00395 33.65107 DYNA EXTERN> -152.82484 -485.91111 0.00000 -268.36811 0.00000 DYNA PRESS> 0.00000 -361.24552 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 -409.86608 237.47073 -647.33681 287.60700 DYNA PROP> 21.54366 -407.94305 244.46671 1.92303 482.59412 DYNA INTERN> 89.18790 108.52911 0.00000 32.82389 35.93827 DYNA EXTERN> -151.02091 -494.73905 0.00000 -268.05602 0.00000 DYNA PRESS> 0.00000 -321.72942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.15154 243.56307 -653.71462 294.98559 AVER PROP> 20.72890 -407.92774 250.23775 2.22380 251.56738 AVER INTERN> 80.73524 105.70986 0.00000 38.21691 36.87338 AVER EXTERN> -159.19048 -487.91116 0.00000 -268.14838 0.00000 AVER PRESS> 0.00000 -167.71159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 446.00000 0.35013 8.55628 8.77992 10.36274 FLUC PROP> 0.58515 0.09386 8.33910 0.36820 246.77163 FLUC INTERN> 5.94272 7.17538 0.00000 5.17655 4.25475 FLUC EXTERN> 6.52815 5.29062 0.00000 1.33343 0.00000 FLUC PRESS> 0.00000 164.51442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.73330357E-05 -7.73330357E-05 E AT STEP 0 : -407.88904 -407.88904 CORR. COEFFICIENT : -0.23783598 -0.23783598 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86608 237.47073 -647.33681 287.60700 DYNA PROP> 21.54366 -408.27884 244.46671 1.58724 482.59412 DYNA INTERN> 89.18790 108.52911 0.00000 32.82389 35.93827 DYNA EXTERN> -151.02091 -494.73905 0.00000 -268.05602 0.00000 DYNA PRESS> 0.00000 -321.72942 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 -410.65896 242.25413 -652.91310 293.40030 DYNA PROP> 19.82865 -407.83481 248.49828 2.82416 -173.03062 DYNA INTERN> 73.53013 104.43015 0.00000 36.20944 35.31243 DYNA EXTERN> -163.29435 -473.52899 0.00000 -265.57191 0.00000 DYNA PRESS> 0.00000 115.35375 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 -410.28159 250.19101 -660.47260 303.01286 DYNA PROP> 20.42581 -407.92537 256.82586 2.35621 224.16950 DYNA INTERN> 71.74721 109.19738 0.00000 35.29585 32.04495 DYNA EXTERN> -162.17316 -478.00417 0.00000 -268.58065 0.00000 DYNA PRESS> 0.00000 -149.44633 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> 223200 446.40000 -410.28159 250.19101 -660.47260 303.01286 DYNA PROP> 20.42581 -409.47423 256.82586 0.80735 224.16950 DYNA INTERN> 71.74721 109.19738 0.00000 35.29585 32.04495 DYNA EXTERN> -162.17316 -478.00417 0.00000 -268.58065 0.00000 DYNA PRESS> 0.00000 -149.44633 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 -410.58301 243.45814 -654.04115 294.85850 DYNA PROP> 20.53194 -408.02714 249.96182 2.55587 670.26539 DYNA INTERN> 87.46100 97.09961 0.00000 37.08473 37.23086 DYNA EXTERN> -163.77579 -474.67295 0.00000 -274.46861 0.00000 DYNA PRESS> 0.00000 -446.84359 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 -410.29395 248.98712 -659.28107 301.55480 DYNA PROP> 20.98155 -408.06772 255.70924 2.22623 490.34469 DYNA INTERN> 79.66675 104.25713 0.00000 31.56625 35.51694 DYNA EXTERN> -161.36735 -477.39959 0.00000 -271.52120 0.00000 DYNA PRESS> 0.00000 -326.89646 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> 223400 446.80000 -410.29395 248.98712 -659.28107 301.55480 DYNA PROP> 20.98155 -407.94090 255.70924 2.35305 490.34469 DYNA INTERN> 79.66675 104.25713 0.00000 31.56625 35.51694 DYNA EXTERN> -161.36735 -477.39959 0.00000 -271.52120 0.00000 DYNA PRESS> 0.00000 -326.89646 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 -410.22341 235.20690 -645.43031 284.86521 DYNA PROP> 21.42784 -407.95232 242.14219 2.27109 -190.80279 DYNA INTERN> 80.53367 118.38101 0.00000 27.35674 36.31152 DYNA EXTERN> -164.88851 -473.43600 0.00000 -269.68874 0.00000 DYNA PRESS> 0.00000 127.20186 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 -410.53524 236.50024 -647.03548 286.43161 DYNA PROP> 20.80830 -408.09036 243.12555 2.44488 148.37307 DYNA INTERN> 80.39490 98.07029 0.00000 35.51107 43.71026 DYNA EXTERN> -156.45140 -475.72923 0.00000 -272.54136 0.00000 DYNA PRESS> 0.00000 -98.91538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.53524 236.50024 -647.03548 286.43161 DYNA PROP> 20.80830 -410.13796 243.12555 0.39728 148.37307 DYNA INTERN> 80.39490 98.07029 0.00000 35.51107 43.71026 DYNA EXTERN> -156.45140 -475.72923 0.00000 -272.54136 0.00000 DYNA PRESS> 0.00000 -98.91538 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 -410.53141 254.01038 -664.54179 307.63860 DYNA PROP> 20.55531 -408.01237 260.40110 2.51904 -113.57101 DYNA INTERN> 73.10953 104.67396 0.00000 34.06937 27.55709 DYNA EXTERN> -151.90652 -481.91027 0.00000 -270.13495 0.00000 DYNA PRESS> 0.00000 75.71400 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 -410.67586 254.60157 -665.27743 308.35461 DYNA PROP> 20.51337 -407.87939 260.98336 2.79647 329.92714 DYNA INTERN> 80.15837 90.70616 0.00000 33.52312 39.11325 DYNA EXTERN> -150.24977 -492.77451 0.00000 -265.75405 0.00000 DYNA PRESS> 0.00000 -219.95143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.67586 254.60157 -665.27743 308.35461 DYNA PROP> 20.51337 -407.30390 260.98336 3.37196 329.92714 DYNA INTERN> 80.15837 90.70616 0.00000 33.52312 39.11325 DYNA EXTERN> -150.24977 -492.77451 0.00000 -265.75405 0.00000 DYNA PRESS> 0.00000 -219.95143 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 -409.91552 243.93876 -653.85428 295.44059 DYNA PROP> 21.70189 -407.95496 251.08358 1.96057 448.16442 DYNA INTERN> 89.45262 105.34788 0.00000 33.54437 31.11247 DYNA EXTERN> -156.92934 -490.96481 0.00000 -265.41746 0.00000 DYNA PRESS> 0.00000 -298.77628 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 -409.79780 241.20653 -651.00433 292.13152 DYNA PROP> 21.04797 -407.87915 248.24192 1.91865 184.75668 DYNA INTERN> 74.93432 113.19899 0.00000 32.91824 40.87194 DYNA EXTERN> -168.20801 -479.50923 0.00000 -265.21057 0.00000 DYNA PRESS> 0.00000 -123.17112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.23397 244.02559 -654.25955 295.54576 AVER PROP> 20.79941 -407.97610 250.79823 2.25787 255.90453 AVER INTERN> 80.22323 106.82082 0.00000 33.75883 35.75502 AVER EXTERN> -158.65716 -483.44573 0.00000 -268.71458 0.00000 AVER PRESS> 0.00000 -170.60302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 448.00000 0.36760 7.46037 7.69369 9.03545 FLUC PROP> 0.60713 0.09910 7.23643 0.38976 272.81813 FLUC INTERN> 6.28860 6.85612 0.00000 4.48642 4.11582 FLUC EXTERN> 6.43767 7.59635 0.00000 2.85922 0.00000 FLUC PRESS> 0.00000 181.87876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.66266118E-05 2.66266118E-05 E AT STEP 0 : -407.98942 -407.98942 CORR. COEFFICIENT : 7.75592544E-02 7.75592544E-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> 224000 448.00000 -409.79780 241.20653 -651.00433 292.13152 DYNA PROP> 21.04797 -407.12618 248.24192 2.67162 184.75668 DYNA INTERN> 74.93432 113.19899 0.00000 32.91824 40.87194 DYNA EXTERN> -168.20801 -479.50923 0.00000 -265.21057 0.00000 DYNA PRESS> 0.00000 -123.17112 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 -409.87862 245.91842 -655.79704 297.83821 DYNA PROP> 20.99608 -407.63347 252.83239 2.24516 -137.69838 DYNA INTERN> 81.36626 107.52718 0.00000 33.40176 34.82328 DYNA EXTERN> -147.39760 -504.33791 0.00000 -261.18001 0.00000 DYNA PRESS> 0.00000 91.79892 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 -409.98449 235.40440 -645.38889 285.10441 DYNA PROP> 20.98775 -407.85705 242.29148 2.12744 189.63443 DYNA INTERN> 82.93909 108.08132 0.00000 40.38642 33.69648 DYNA EXTERN> -153.71680 -487.03776 0.00000 -269.73764 0.00000 DYNA PRESS> 0.00000 -126.42295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98449 235.40440 -645.38889 285.10441 DYNA PROP> 20.98775 -410.81439 242.29148 -0.82990 189.63443 DYNA INTERN> 82.93909 108.08132 0.00000 40.38642 33.69648 DYNA EXTERN> -153.71680 -487.03776 0.00000 -269.73764 0.00000 DYNA PRESS> 0.00000 -126.42295 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 -409.58046 242.75007 -652.33053 294.00094 DYNA PROP> 21.74246 -407.95970 250.14000 1.62076 481.01420 DYNA INTERN> 90.28954 107.97912 0.00000 39.99405 34.82851 DYNA EXTERN> -165.28331 -490.33577 0.00000 -269.80268 0.00000 DYNA PRESS> 0.00000 -320.67613 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 -411.06182 257.12650 -668.18831 311.41261 DYNA PROP> 19.42079 -407.75918 263.09693 3.30264 130.93848 DYNA INTERN> 70.95856 111.83158 0.00000 32.96337 32.38730 DYNA EXTERN> -155.17351 -492.71409 0.00000 -268.44152 0.00000 DYNA PRESS> 0.00000 -87.29232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.06182 257.12650 -668.18831 311.41261 DYNA PROP> 19.42079 -409.46527 263.09693 1.59654 130.93848 DYNA INTERN> 70.95856 111.83158 0.00000 32.96337 32.38730 DYNA EXTERN> -155.17351 -492.71409 0.00000 -268.44152 0.00000 DYNA PRESS> 0.00000 -87.29232 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 -410.39661 244.52811 -654.92472 296.15437 DYNA PROP> 20.80101 -408.04116 251.22663 2.35545 261.85070 DYNA INTERN> 79.27439 116.94754 0.00000 36.56764 32.47638 DYNA EXTERN> -176.41780 -469.44054 0.00000 -274.33233 0.00000 DYNA PRESS> 0.00000 -174.56714 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 -410.19881 237.56047 -647.75928 287.71568 DYNA PROP> 21.05059 -407.94016 244.41222 2.25866 592.86039 DYNA INTERN> 84.33759 118.99770 0.00000 31.87586 33.57434 DYNA EXTERN> -171.91435 -474.89903 0.00000 -269.73140 0.00000 DYNA PRESS> 0.00000 -395.24026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.19881 237.56047 -647.75928 287.71568 DYNA PROP> 21.05059 -407.70764 244.41222 2.49117 592.86039 DYNA INTERN> 84.33759 118.99770 0.00000 31.87586 33.57434 DYNA EXTERN> -171.91435 -474.89903 0.00000 -269.73140 0.00000 DYNA PRESS> 0.00000 -395.24026 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 -410.56112 242.79095 -653.35206 294.05045 DYNA PROP> 20.37760 -407.82714 249.17335 2.73397 285.05839 DYNA INTERN> 80.61947 107.28955 0.00000 35.00811 40.45415 DYNA EXTERN> -171.98395 -479.22748 0.00000 -265.51192 0.00000 DYNA PRESS> 0.00000 -190.03893 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 -410.28020 253.19460 -663.47480 306.65059 DYNA PROP> 20.65750 -407.71770 259.75710 2.56250 140.31311 DYNA INTERN> 75.65187 99.71879 0.00000 34.90171 35.20104 DYNA EXTERN> -155.96590 -484.74584 0.00000 -268.23646 0.00000 DYNA PRESS> 0.00000 -93.54207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.28020 253.19460 -663.47480 306.65059 DYNA PROP> 20.65750 -403.90516 259.75710 6.37503 140.31311 DYNA INTERN> 75.65187 99.71879 0.00000 34.90171 35.20104 DYNA EXTERN> -155.96590 -484.74584 0.00000 -268.23646 0.00000 DYNA PRESS> 0.00000 -93.54207 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 -410.33189 241.22072 -651.55262 292.14871 DYNA PROP> 20.54790 -407.88281 247.75277 2.44908 28.67750 DYNA INTERN> 84.32310 109.31807 0.00000 36.21902 40.67893 DYNA EXTERN> -168.88343 -481.43632 0.00000 -271.77200 0.00000 DYNA PRESS> 0.00000 -19.11833 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 -409.60013 230.32545 -639.92558 278.95317 DYNA PROP> 21.86561 -408.00476 237.93219 1.59537 655.20296 DYNA INTERN> 95.24248 112.20725 0.00000 35.31496 35.46980 DYNA EXTERN> -163.54838 -485.44205 0.00000 -269.16964 0.00000 DYNA PRESS> 0.00000 -436.80197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.11184 244.11954 -654.23138 295.65954 AVER PROP> 20.89066 -407.84607 250.92029 2.26577 253.79233 AVER INTERN> 80.49912 107.94646 0.00000 35.19452 36.72350 AVER EXTERN> -161.10115 -485.53332 0.00000 -267.96052 0.00000 AVER PRESS> 0.00000 -169.19489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 450.00000 0.40277 8.79248 9.05636 10.64880 FLUC PROP> 0.67509 0.08643 8.54137 0.43061 283.72739 FLUC INTERN> 6.34243 6.28407 0.00000 3.59881 4.55753 FLUC EXTERN> 7.65130 7.45043 0.00000 2.58136 0.00000 FLUC PRESS> 0.00000 189.15160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.93795445E-05 -5.93795445E-05 E AT STEP 0 : -407.81635 -407.81635 CORR. COEFFICIENT : -0.19833507 -0.19833507 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.60013 230.32545 -639.92558 278.95317 DYNA PROP> 21.86561 -409.40205 237.93219 0.19808 655.20296 DYNA INTERN> 95.24248 112.20725 0.00000 35.31496 35.46980 DYNA EXTERN> -163.54838 -485.44205 0.00000 -269.16964 0.00000 DYNA PRESS> 0.00000 -436.80197 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 -410.04898 238.14390 -648.19288 288.42229 DYNA PROP> 20.98160 -407.71185 245.02580 2.33713 384.15260 DYNA INTERN> 79.01868 121.09684 0.00000 36.71978 38.65354 DYNA EXTERN> -167.29443 -490.04682 0.00000 -266.34048 0.00000 DYNA PRESS> 0.00000 -256.10173 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 -410.32832 243.40656 -653.73488 294.79603 DYNA PROP> 20.66608 -407.70974 249.91997 2.61858 16.82984 DYNA INTERN> 75.42360 102.92789 0.00000 37.45678 36.64991 DYNA EXTERN> -154.61051 -487.73013 0.00000 -263.85243 0.00000 DYNA PRESS> 0.00000 -11.21989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.32832 243.40656 -653.73488 294.79603 DYNA PROP> 20.66608 -406.65934 249.91997 3.66898 16.82984 DYNA INTERN> 75.42360 102.92789 0.00000 37.45678 36.64991 DYNA EXTERN> -154.61051 -487.73013 0.00000 -263.85243 0.00000 DYNA PRESS> 0.00000 -11.21989 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 -410.15969 239.78493 -649.94463 290.40979 DYNA PROP> 21.16867 -407.72747 246.58701 2.43223 382.46401 DYNA INTERN> 87.13953 104.00364 0.00000 33.95140 41.66245 DYNA EXTERN> -162.16854 -490.66288 0.00000 -263.87023 0.00000 DYNA PRESS> 0.00000 -254.97601 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 -410.53891 240.34402 -650.88294 291.08692 DYNA PROP> 21.19592 -407.71915 246.86355 2.81976 381.57290 DYNA INTERN> 80.97148 109.85315 0.00000 34.88413 35.99688 DYNA EXTERN> -162.73809 -481.72386 0.00000 -268.12663 0.00000 DYNA PRESS> 0.00000 -254.38193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.53891 240.34402 -650.88294 291.08692 DYNA PROP> 21.19592 -408.76386 246.86355 1.77505 381.57290 DYNA INTERN> 80.97148 109.85315 0.00000 34.88413 35.99688 DYNA EXTERN> -162.73809 -481.72386 0.00000 -268.12663 0.00000 DYNA PRESS> 0.00000 -254.38193 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 -410.24213 243.03346 -653.27559 294.34417 DYNA PROP> 21.09804 -407.72917 249.91913 2.51296 144.83627 DYNA INTERN> 80.15441 113.91281 0.00000 30.79916 35.39635 DYNA EXTERN> -161.39591 -484.36813 0.00000 -267.77428 0.00000 DYNA PRESS> 0.00000 -96.55751 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 -409.87579 241.47583 -651.35162 292.45768 DYNA PROP> 21.04469 -407.89686 248.68924 1.97892 202.54125 DYNA INTERN> 73.14094 118.89158 0.00000 40.72938 35.53663 DYNA EXTERN> -164.63589 -485.91476 0.00000 -269.09950 0.00000 DYNA PRESS> 0.00000 -135.02750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.87579 241.47583 -651.35162 292.45768 DYNA PROP> 21.04469 -406.00256 248.68924 3.87323 202.54125 DYNA INTERN> 73.14094 118.89158 0.00000 40.72938 35.53663 DYNA EXTERN> -164.63589 -485.91476 0.00000 -269.09950 0.00000 DYNA PRESS> 0.00000 -135.02750 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 -410.65346 249.25270 -659.90616 301.87644 DYNA PROP> 20.26146 -408.04055 255.76089 2.61292 -134.38037 DYNA INTERN> 76.03674 109.49745 0.00000 38.35828 30.84173 DYNA EXTERN> -155.94964 -490.50560 0.00000 -268.18512 0.00000 DYNA PRESS> 0.00000 89.58691 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 -409.82843 243.12033 -652.94877 294.44938 DYNA PROP> 21.33208 -407.80408 250.26566 2.02436 417.50201 DYNA INTERN> 86.07891 104.80607 0.00000 32.29897 31.57806 DYNA EXTERN> -153.92860 -487.75785 0.00000 -266.02434 0.00000 DYNA PRESS> 0.00000 -278.33467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.82843 243.12033 -652.94877 294.44938 DYNA PROP> 21.33208 -405.77182 250.26566 4.05661 417.50201 DYNA INTERN> 86.07891 104.80607 0.00000 32.29897 31.57806 DYNA EXTERN> -153.92860 -487.75785 0.00000 -266.02434 0.00000 DYNA PRESS> 0.00000 -278.33467 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 -410.72881 263.80608 -674.53489 319.50242 DYNA PROP> 20.14871 -407.77177 270.02761 2.95705 78.14199 DYNA INTERN> 81.33508 96.19917 0.00000 33.93696 37.51729 DYNA EXTERN> -166.17097 -491.46724 0.00000 -265.88519 0.00000 DYNA PRESS> 0.00000 -52.09466 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 -409.45486 219.70889 -629.16375 266.09517 DYNA PROP> 22.03854 -407.93382 227.18170 1.52104 29.97212 DYNA INTERN> 91.45407 114.87608 0.00000 36.80376 37.77527 DYNA EXTERN> -166.17767 -475.56645 0.00000 -268.32881 0.00000 DYNA PRESS> 0.00000 -19.98141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.12272 245.00372 -655.12644 296.73040 AVER PROP> 20.97196 -407.82588 251.89439 2.29684 246.58286 AVER INTERN> 81.92950 107.01417 0.00000 35.80548 35.31311 AVER EXTERN> -160.84673 -487.12263 0.00000 -267.21935 0.00000 AVER PRESS> 0.00000 -164.38858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 452.00000 0.40743 9.05352 9.32520 10.96496 FLUC PROP> 0.66059 0.10707 8.80228 0.43145 277.64422 FLUC INTERN> 6.50930 6.71079 0.00000 3.24144 4.17960 FLUC EXTERN> 6.60968 5.05738 0.00000 1.97742 0.00000 FLUC PRESS> 0.00000 185.09615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.65027486E-04 -1.65027486E-04 E AT STEP 0 : -407.74328 -407.74328 CORR. COEFFICIENT : -0.44492299 -0.44492299 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.45486 219.70889 -629.16375 266.09517 DYNA PROP> 22.03854 -409.42368 227.18170 0.03117 29.97212 DYNA INTERN> 91.45407 114.87608 0.00000 36.80376 37.77527 DYNA EXTERN> -166.17767 -475.56645 0.00000 -268.32881 0.00000 DYNA PRESS> 0.00000 -19.98141 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 -410.70240 250.76749 -661.46989 303.71105 DYNA PROP> 20.60022 -407.81031 257.21297 2.89209 461.21325 DYNA INTERN> 89.47620 91.57748 0.00000 30.23041 34.18277 DYNA EXTERN> -165.18598 -470.42533 0.00000 -271.32543 0.00000 DYNA PRESS> 0.00000 -307.47550 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 -409.82400 235.50142 -645.32542 285.22191 DYNA PROP> 21.64438 -407.86044 242.75597 1.96356 627.18160 DYNA INTERN> 89.39752 100.32588 0.00000 38.08063 38.80328 DYNA EXTERN> -153.68480 -489.78922 0.00000 -268.45872 0.00000 DYNA PRESS> 0.00000 -418.12106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03673 OLD TEMPERATURE - 285.2219 NEW TEMPERATURE - 306.5563 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6589996 VELOCITY : -3.46997025E-15 -4.66954814E-14 -1.03406708E-02 ANGULAR MOMENTUM : -821.41055 -81.286212 2.92319947E-10 KINETIC ENERGY : 0.18804433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.00104 252.32438 -645.32542 305.59665 DYNA PROP> 21.64438 -390.58262 259.58375 2.41842 629.49254 DYNA INTERN> 89.39752 100.32588 0.00000 38.08063 38.80328 DYNA EXTERN> -153.68480 -489.78922 0.00000 -268.45872 0.00000 DYNA PRESS> 0.00000 -419.66169 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 -393.40168 245.17510 -638.57678 296.93796 DYNA PROP> 20.91403 -390.70351 252.16771 2.69817 381.05321 DYNA INTERN> 82.04835 110.10107 0.00000 39.60466 41.91070 DYNA EXTERN> -155.91960 -491.24336 0.00000 -265.07860 0.00000 DYNA PRESS> 0.00000 -254.03547 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 -393.25877 243.89244 -637.15121 295.38450 DYNA PROP> 21.95005 -390.74151 251.12772 2.51727 -103.84609 DYNA INTERN> 84.02533 117.53850 0.00000 33.86134 27.04699 DYNA EXTERN> -156.58811 -474.82616 0.00000 -268.20910 0.00000 DYNA PRESS> 0.00000 69.23073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.25877 243.89244 -637.15121 295.38450 DYNA PROP> 21.95005 -391.49423 251.12772 1.76454 -103.84609 DYNA INTERN> 84.02533 117.53850 0.00000 33.86134 27.04699 DYNA EXTERN> -156.58811 -474.82616 0.00000 -268.20910 0.00000 DYNA PRESS> 0.00000 69.23073 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 -394.02748 248.99094 -643.01842 301.55942 DYNA PROP> 20.45446 -390.49672 255.67870 3.53076 232.00622 DYNA INTERN> 73.23884 124.69106 0.00000 34.52395 33.63831 DYNA EXTERN> -171.14267 -467.96978 0.00000 -269.99812 0.00000 DYNA PRESS> 0.00000 -154.67081 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 -393.15945 252.86922 -646.02867 306.25650 DYNA PROP> 22.48533 -390.84115 260.56371 2.31831 233.06582 DYNA INTERN> 85.63700 115.76002 0.00000 31.33309 35.21959 DYNA EXTERN> -162.43299 -480.91787 0.00000 -270.62751 0.00000 DYNA PRESS> 0.00000 -155.37721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.15945 252.86922 -646.02867 306.25650 DYNA PROP> 22.48533 -393.22456 260.56371 -0.06510 233.06582 DYNA INTERN> 85.63700 115.76002 0.00000 31.33309 35.21959 DYNA EXTERN> -162.43299 -480.91787 0.00000 -270.62751 0.00000 DYNA PRESS> 0.00000 -155.37721 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 -393.43365 256.99969 -650.43335 311.25903 DYNA PROP> 22.24564 -390.68163 264.44602 2.75203 -88.44904 DYNA INTERN> 87.52342 111.45650 0.00000 31.12042 29.35477 DYNA EXTERN> -157.70751 -484.09559 0.00000 -268.08535 0.00000 DYNA PRESS> 0.00000 58.96602 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 -393.83181 256.77483 -650.60664 310.98670 DYNA PROP> 21.18122 -390.76490 263.82717 3.06691 262.22381 DYNA INTERN> 83.51380 103.80170 0.00000 34.86037 36.28110 DYNA EXTERN> -165.36116 -474.84417 0.00000 -268.85827 0.00000 DYNA PRESS> 0.00000 -174.81588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98945 OLD TEMPERATURE - 310.9867 NEW TEMPERATURE - 304.4603 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6051203 VELOCITY : 5.70236997E-16 -8.28754958E-15 4.52660197E-03 ANGULAR MOMENTUM : -267.11305 20.296826 -6.37200460E-11 KINETIC ENERGY : 3.60335810E-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> 226800 453.60000 -399.31679 251.28985 -650.60664 304.34370 DYNA PROP> 21.18122 -396.96459 258.34092 2.35219 261.60114 DYNA INTERN> 83.51380 103.80170 0.00000 34.86037 36.28110 DYNA EXTERN> -165.36116 -474.84417 0.00000 -268.85827 0.00000 DYNA PRESS> 0.00000 -174.40076 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 -398.91741 246.44116 -645.35857 298.47132 DYNA PROP> 21.76114 -396.23874 253.67318 2.67867 107.53048 DYNA INTERN> 90.94041 102.86774 0.00000 38.18870 32.26785 DYNA EXTERN> -153.81502 -486.17823 0.00000 -269.63003 0.00000 DYNA PRESS> 0.00000 -71.68699 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 -398.82015 253.50927 -652.32942 307.03169 DYNA PROP> 21.88381 -396.45233 260.86402 2.36782 -35.08909 DYNA INTERN> 86.73876 104.48457 0.00000 26.84982 30.25329 DYNA EXTERN> -152.37175 -480.39763 0.00000 -267.88647 0.00000 DYNA PRESS> 0.00000 23.39272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.69719 245.53797 -643.23516 297.37744 AVER PROP> 21.68574 -395.24581 252.88684 2.45138 253.59862 AVER INTERN> 84.49861 109.93068 0.00000 36.08583 34.86849 AVER EXTERN> -159.33760 -480.52430 0.00000 -268.75686 0.00000 AVER PRESS> 0.00000 -169.06575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 454.00000 6.59348 8.82527 9.00730 10.68851 FLUC PROP> 0.74371 6.64715 8.68790 0.42233 240.90618 FLUC INTERN> 6.30979 7.01787 0.00000 4.46798 3.79008 FLUC EXTERN> 6.84444 6.89122 0.00000 1.89331 0.00000 FLUC PRESS> 0.00000 160.60412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09107710E-02 1.09107710E-02 E AT STEP 0 : -400.70665 -400.70665 CORR. COEFFICIENT : 0.47383688 0.47383688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.82015 253.50927 -652.32942 307.03169 DYNA PROP> 21.88381 -394.36309 260.86402 4.45705 -35.08909 DYNA INTERN> 86.73876 104.48457 0.00000 26.84982 30.25329 DYNA EXTERN> -152.37175 -480.39763 0.00000 -267.88647 0.00000 DYNA PRESS> 0.00000 23.39272 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 -399.13560 250.22978 -649.36537 303.05981 DYNA PROP> 21.35312 -396.38310 257.30657 2.75249 341.92510 DYNA INTERN> 90.50778 109.74938 0.00000 35.28055 28.48721 DYNA EXTERN> -153.99284 -488.41818 0.00000 -270.97928 0.00000 DYNA PRESS> 0.00000 -227.95007 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 -398.89484 249.09237 -647.98721 301.68226 DYNA PROP> 21.64949 -396.60831 256.40526 2.28654 5.64258 DYNA INTERN> 87.50022 110.77153 0.00000 37.93885 31.69058 DYNA EXTERN> -161.09717 -484.51693 0.00000 -270.27429 0.00000 DYNA PRESS> 0.00000 -3.76172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.89484 249.09237 -647.98721 301.68226 DYNA PROP> 21.64949 -398.36634 256.40526 0.52851 5.64258 DYNA INTERN> 87.50022 110.77153 0.00000 37.93885 31.69058 DYNA EXTERN> -161.09717 -484.51693 0.00000 -270.27429 0.00000 DYNA PRESS> 0.00000 -3.76172 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 -398.40207 244.99769 -643.39975 296.72309 DYNA PROP> 22.04433 -396.50131 252.64048 1.90075 584.40074 DYNA INTERN> 87.25422 114.54347 0.00000 33.28102 22.89952 DYNA EXTERN> -154.97613 -474.56586 0.00000 -271.83600 0.00000 DYNA PRESS> 0.00000 -389.60049 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 -398.45437 245.82353 -644.27790 297.72330 DYNA PROP> 21.38592 -396.37841 253.15325 2.07596 -178.70381 DYNA INTERN> 79.91662 113.67912 0.00000 32.30689 34.94134 DYNA EXTERN> -151.13720 -485.00435 0.00000 -268.98032 0.00000 DYNA PRESS> 0.00000 119.13587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.45437 245.82353 -644.27790 297.72330 DYNA PROP> 21.38592 -393.89216 253.15325 4.56221 -178.70381 DYNA INTERN> 79.91662 113.67912 0.00000 32.30689 34.94134 DYNA EXTERN> -151.13720 -485.00435 0.00000 -268.98032 0.00000 DYNA PRESS> 0.00000 119.13587 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 -398.76091 234.02592 -632.78683 283.43490 DYNA PROP> 21.20092 -396.36203 241.07347 2.39888 339.17075 DYNA INTERN> 85.89700 118.97223 0.00000 33.80755 39.41530 DYNA EXTERN> -163.46318 -478.29596 0.00000 -269.11977 0.00000 DYNA PRESS> 0.00000 -226.11384 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 -398.46957 243.36934 -641.83891 294.75096 DYNA PROP> 21.37685 -396.36171 250.55102 2.10787 248.53684 DYNA INTERN> 84.56892 116.25304 0.00000 31.00420 32.91772 DYNA EXTERN> -153.54064 -478.81354 0.00000 -274.22861 0.00000 DYNA PRESS> 0.00000 -165.69123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.46957 243.36934 -641.83891 294.75096 DYNA PROP> 21.37685 -397.29391 250.55102 1.17566 248.53684 DYNA INTERN> 84.56892 116.25304 0.00000 31.00420 32.91772 DYNA EXTERN> -153.54064 -478.81354 0.00000 -274.22861 0.00000 DYNA PRESS> 0.00000 -165.69123 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 -398.31125 249.55531 -647.86656 302.24295 DYNA PROP> 21.26059 -396.08580 256.73480 2.22545 17.21987 DYNA INTERN> 81.37780 109.74640 0.00000 30.83836 40.36757 DYNA EXTERN> -142.92814 -498.78406 0.00000 -268.48450 0.00000 DYNA PRESS> 0.00000 -11.47992 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 -398.76727 257.06855 -655.83582 311.34242 DYNA PROP> 20.58347 -396.14377 263.84220 2.62350 -57.39804 DYNA INTERN> 78.38713 105.68335 0.00000 42.44371 28.64199 DYNA EXTERN> -158.31586 -482.89545 0.00000 -269.78068 0.00000 DYNA PRESS> 0.00000 38.26536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99275 OLD TEMPERATURE - 311.3424 NEW TEMPERATURE - 306.8419 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.5647493 VELOCITY : -1.27003285E-14 1.31681343E-14 4.62148518E-04 ANGULAR MOMENTUM : -41.494106 87.741530 1.48015450E-10 KINETIC ENERGY : 3.75600307E-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> 227800 455.60000 -402.49111 253.34471 -655.83582 306.83239 DYNA PROP> 20.58347 -400.23426 260.11769 2.25685 -57.75140 DYNA INTERN> 78.38713 105.68335 0.00000 42.44371 28.64199 DYNA EXTERN> -158.31586 -482.89545 0.00000 -269.78068 0.00000 DYNA PRESS> 0.00000 38.50093 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 -402.59727 245.07515 -647.67242 296.81691 DYNA PROP> 20.99139 -400.18314 251.92123 2.41412 439.60600 DYNA INTERN> 82.47353 111.90495 0.00000 38.07414 29.73423 DYNA EXTERN> -158.39421 -482.19761 0.00000 -269.26745 0.00000 DYNA PRESS> 0.00000 -293.07067 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 -402.54054 251.58406 -654.12460 304.70002 DYNA PROP> 21.23630 -400.37355 258.55666 2.16699 407.61258 DYNA INTERN> 80.77226 107.96338 0.00000 31.01769 36.69432 DYNA EXTERN> -159.67255 -479.72832 0.00000 -271.17138 0.00000 DYNA PRESS> 0.00000 -271.74172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.51471 247.22960 -646.74431 299.42622 AVER PROP> 21.34493 -397.14471 254.34250 2.37000 238.92069 AVER INTERN> 83.98618 110.02455 0.00000 35.64966 33.13052 AVER EXTERN> -157.92475 -480.79174 0.00000 -270.81872 0.00000 AVER PRESS> 0.00000 -159.28046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 456.00000 1.54928 8.23062 8.47639 9.96832 FLUC PROP> 0.62346 1.53278 8.00087 0.37909 264.49560 FLUC INTERN> 6.41077 7.11365 0.00000 3.85935 3.76996 FLUC EXTERN> 6.76181 6.86281 0.00000 1.65931 0.00000 FLUC PRESS> 0.00000 176.33040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.40947648E-03 -3.40947648E-03 E AT STEP 0 : -395.43826 -395.43826 CORR. COEFFICIENT : -0.64212292 -0.64212292 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54054 251.58406 -654.12460 304.70002 DYNA PROP> 21.23630 -401.46561 258.55666 1.07494 407.61258 DYNA INTERN> 80.77226 107.96338 0.00000 31.01769 36.69432 DYNA EXTERN> -159.67255 -479.72832 0.00000 -271.17138 0.00000 DYNA PRESS> 0.00000 -271.74172 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 -402.50087 255.99216 -658.49303 310.03879 DYNA PROP> 21.92603 -400.47786 263.51162 2.02301 -121.05686 DYNA INTERN> 83.68894 110.72263 0.00000 28.50217 33.82796 DYNA EXTERN> -154.47704 -487.98262 0.00000 -272.77508 0.00000 DYNA PRESS> 0.00000 80.70457 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 -402.09724 243.34434 -645.44158 294.72068 DYNA PROP> 22.38957 -400.42727 251.14396 1.66996 137.49358 DYNA INTERN> 93.06177 104.84967 0.00000 35.89636 31.27164 DYNA EXTERN> -157.25997 -480.38272 0.00000 -272.87834 0.00000 DYNA PRESS> 0.00000 -91.66238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98807 OLD TEMPERATURE - 294.7207 NEW TEMPERATURE - 287.7323 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.6204004 VELOCITY : -6.44107389E-15 -2.56011633E-15 -6.10824814E-03 ANGULAR MOMENTUM : 70.712462 -32.881806 -3.50600049E-11 KINETIC ENERGY : 6.56139451E-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> 228200 456.40000 -407.93753 237.50404 -645.44158 287.64734 DYNA PROP> 22.38957 -405.33928 245.30250 2.59826 136.84931 DYNA INTERN> 93.06177 104.84967 0.00000 35.89636 31.27164 DYNA EXTERN> -157.25997 -480.38272 0.00000 -272.87834 0.00000 DYNA PRESS> 0.00000 -91.23288 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 -409.91171 255.50783 -665.41954 309.45220 DYNA PROP> 19.17242 -406.25504 261.46230 3.65667 -205.45129 DYNA INTERN> 66.29277 111.53836 0.00000 31.64433 32.57699 DYNA EXTERN> -159.38904 -475.07801 0.00000 -273.00494 0.00000 DYNA PRESS> 0.00000 136.96752 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 -408.94879 248.81399 -657.76278 301.34512 DYNA PROP> 21.12610 -406.42195 255.70042 2.52684 906.90658 DYNA INTERN> 88.78159 105.10774 0.00000 24.99874 35.67710 DYNA EXTERN> -164.20224 -469.28174 0.00000 -278.84397 0.00000 DYNA PRESS> 0.00000 -604.60438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.94879 248.81399 -657.76278 301.34512 DYNA PROP> 21.12610 -408.08642 255.70042 0.86237 906.90658 DYNA INTERN> 88.78159 105.10774 0.00000 24.99874 35.67710 DYNA EXTERN> -164.20224 -469.28174 0.00000 -278.84397 0.00000 DYNA PRESS> 0.00000 -604.60438 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 -408.78130 244.07886 -652.86017 295.61028 DYNA PROP> 20.88555 -406.21030 251.03111 2.57101 416.51897 DYNA INTERN> 78.90286 103.37223 0.00000 28.37972 40.59217 DYNA EXTERN> -138.78574 -491.79608 0.00000 -273.52532 0.00000 DYNA PRESS> 0.00000 -277.67931 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 -408.21132 229.09188 -637.30320 277.45915 DYNA PROP> 21.92499 -406.51586 236.75482 1.69546 607.66566 DYNA INTERN> 89.56584 119.11265 0.00000 35.52144 34.17614 DYNA EXTERN> -156.78868 -481.71593 0.00000 -277.17467 0.00000 DYNA PRESS> 0.00000 -405.11044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.21132 229.09188 -637.30320 277.45915 DYNA PROP> 21.92499 -405.49110 236.75482 2.72022 607.66566 DYNA INTERN> 89.56584 119.11265 0.00000 35.52144 34.17614 DYNA EXTERN> -156.78868 -481.71593 0.00000 -277.17467 0.00000 DYNA PRESS> 0.00000 -405.11044 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 -408.51333 234.26680 -642.78013 283.72663 DYNA PROP> 21.62072 -406.34290 241.64898 2.17043 -121.71568 DYNA INTERN> 75.24334 113.12562 0.00000 34.22210 38.47239 DYNA EXTERN> -146.75223 -484.11846 0.00000 -272.97289 0.00000 DYNA PRESS> 0.00000 81.14379 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 -408.78498 244.57244 -653.35742 296.20806 DYNA PROP> 21.24311 -406.22475 251.56182 2.56023 489.08008 DYNA INTERN> 85.53909 110.11783 0.00000 28.10035 33.69076 DYNA EXTERN> -155.91539 -484.32427 0.00000 -270.56580 0.00000 DYNA PRESS> 0.00000 -326.05339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.78498 244.57244 -653.35742 296.20806 DYNA PROP> 21.24311 -407.32799 251.56182 1.45699 489.08008 DYNA INTERN> 85.53909 110.11783 0.00000 28.10035 33.69076 DYNA EXTERN> -155.91539 -484.32427 0.00000 -270.56580 0.00000 DYNA PRESS> 0.00000 -326.05339 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 -408.55023 247.90206 -656.45229 300.24065 DYNA PROP> 20.89516 -406.18639 255.05186 2.36384 -208.42048 DYNA INTERN> 74.56635 106.80141 0.00000 33.42885 35.25209 DYNA EXTERN> -149.00727 -486.41307 0.00000 -271.08066 0.00000 DYNA PRESS> 0.00000 138.94698 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 -408.54546 233.81531 -642.36077 283.17983 DYNA PROP> 21.23893 -406.33219 241.10117 2.21327 617.89138 DYNA INTERN> 79.62766 117.22138 0.00000 37.53200 35.20792 DYNA EXTERN> -147.55559 -491.50047 0.00000 -272.89367 0.00000 DYNA PRESS> 0.00000 -411.92758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.49057 243.97592 -651.46648 295.48560 AVER PROP> 21.22280 -405.12369 251.07596 2.36687 263.19347 AVER INTERN> 81.82670 109.48967 0.00000 32.20263 35.63261 AVER EXTERN> -155.65763 -481.03978 0.00000 -273.92069 0.00000 AVER PRESS> 0.00000 -175.46231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 458.00000 2.41950 9.32705 9.05419 11.29623 FLUC PROP> 0.71165 2.37448 9.05240 0.48080 284.02833 FLUC INTERN> 6.20239 6.40676 0.00000 3.69752 4.16271 FLUC EXTERN> 7.65496 7.58452 0.00000 2.19260 0.00000 FLUC PRESS> 0.00000 189.35222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.63536826E-03 -5.63536826E-03 E AT STEP 0 : -402.30319 -402.30319 CORR. COEFFICIENT : -0.68511486 -0.68511486 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54546 233.81531 -642.36077 283.17983 DYNA PROP> 21.23893 -406.63040 241.10117 1.91506 617.89138 DYNA INTERN> 79.62766 117.22138 0.00000 37.53200 35.20792 DYNA EXTERN> -147.55559 -491.50047 0.00000 -272.89367 0.00000 DYNA PRESS> 0.00000 -411.92758 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 -408.51071 239.19900 -647.70971 289.70015 DYNA PROP> 20.58686 -406.22546 246.14985 2.28525 630.75785 DYNA INTERN> 84.93551 113.08956 0.00000 37.09398 35.65751 DYNA EXTERN> -166.68183 -475.84667 0.00000 -275.95776 0.00000 DYNA PRESS> 0.00000 -420.50523 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 -408.52162 241.21476 -649.73637 292.14149 DYNA PROP> 21.54487 -406.27259 248.41954 2.24903 -13.23084 DYNA INTERN> 87.18997 101.90446 0.00000 29.34581 32.52961 DYNA EXTERN> -150.55699 -476.75509 0.00000 -273.39414 0.00000 DYNA PRESS> 0.00000 8.82056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.52162 241.21476 -649.73637 292.14149 DYNA PROP> 21.54487 -408.19373 248.41954 0.32789 -13.23084 DYNA INTERN> 87.18997 101.90446 0.00000 29.34581 32.52961 DYNA EXTERN> -150.55699 -476.75509 0.00000 -273.39414 0.00000 DYNA PRESS> 0.00000 8.82056 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 -409.19895 238.94901 -648.14796 289.39738 DYNA PROP> 20.44118 -406.24275 245.66633 2.95620 305.09749 DYNA INTERN> 75.53759 116.29960 0.00000 34.52133 36.50341 DYNA EXTERN> -160.75191 -472.88209 0.00000 -277.37590 0.00000 DYNA PRESS> 0.00000 -203.39833 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 -409.17785 241.59729 -650.77513 292.60478 DYNA PROP> 20.21648 -406.30492 248.01635 2.87292 281.50717 DYNA INTERN> 74.78317 111.61604 0.00000 41.87541 32.76409 DYNA EXTERN> -165.86596 -469.58883 0.00000 -276.35906 0.00000 DYNA PRESS> 0.00000 -187.67145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17785 241.59729 -650.77513 292.60478 DYNA PROP> 20.21648 -409.18680 248.01635 -0.00895 281.50717 DYNA INTERN> 74.78317 111.61604 0.00000 41.87541 32.76409 DYNA EXTERN> -165.86596 -469.58883 0.00000 -276.35906 0.00000 DYNA PRESS> 0.00000 -187.67145 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 -408.76072 240.96505 -649.72577 291.83906 DYNA PROP> 21.36248 -406.27648 247.99951 2.48424 -37.51157 DYNA INTERN> 72.45626 117.37388 0.00000 37.04013 32.10552 DYNA EXTERN> -163.91903 -471.62037 0.00000 -273.16216 0.00000 DYNA PRESS> 0.00000 25.00772 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 -408.20488 241.49164 -649.69651 292.47682 DYNA PROP> 21.99725 -406.36422 249.03497 1.84066 82.01485 DYNA INTERN> 82.98136 117.59195 0.00000 27.57930 41.35411 DYNA EXTERN> -159.39242 -489.09453 0.00000 -270.71628 0.00000 DYNA PRESS> 0.00000 -54.67657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.20488 241.49164 -649.69651 292.47682 DYNA PROP> 21.99725 -405.40075 249.03497 2.80413 82.01485 DYNA INTERN> 82.98136 117.59195 0.00000 27.57930 41.35411 DYNA EXTERN> -159.39242 -489.09453 0.00000 -270.71628 0.00000 DYNA PRESS> 0.00000 -54.67657 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 -408.72519 250.61078 -659.33597 303.52125 DYNA PROP> 21.68950 -406.30379 257.64606 2.42141 605.25324 DYNA INTERN> 91.77707 95.30875 0.00000 38.10393 34.48024 DYNA EXTERN> -156.24721 -486.51600 0.00000 -276.24275 0.00000 DYNA PRESS> 0.00000 -403.50216 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 -408.22465 240.42309 -648.64774 291.18268 DYNA PROP> 21.69935 -406.28818 247.68109 1.93647 -115.44540 DYNA INTERN> 73.52092 115.28720 0.00000 38.23604 37.91485 DYNA EXTERN> -145.02526 -494.48491 0.00000 -274.09658 0.00000 DYNA PRESS> 0.00000 76.96360 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> 229800 459.60000 -408.22465 240.42309 -648.64774 291.18268 DYNA PROP> 21.69935 -403.11712 247.68109 5.10752 -115.44540 DYNA INTERN> 73.52092 115.28720 0.00000 38.23604 37.91485 DYNA EXTERN> -145.02526 -494.48491 0.00000 -274.09658 0.00000 DYNA PRESS> 0.00000 76.96360 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 -408.64684 241.56657 -650.21341 292.56757 DYNA PROP> 20.83351 -406.28850 248.24789 2.35835 37.84076 DYNA INTERN> 77.22696 102.46681 0.00000 46.04680 37.96998 DYNA EXTERN> -151.51061 -488.03853 0.00000 -274.37482 0.00000 DYNA PRESS> 0.00000 -25.22717 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 -408.18498 252.98454 -661.16952 306.39617 DYNA PROP> 20.87625 -406.09311 259.88169 2.09188 574.98143 DYNA INTERN> 79.26947 100.37727 0.00000 38.34762 34.57315 DYNA EXTERN> -155.50301 -489.98932 0.00000 -268.24470 0.00000 DYNA PRESS> 0.00000 -383.32096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.62129 242.53246 -651.15374 293.73738 AVER PROP> 21.15544 -406.27983 249.55542 2.34145 248.64720 AVER INTERN> 80.40824 110.78970 0.00000 35.28466 35.35184 AVER EXTERN> -154.76982 -483.88506 0.00000 -274.33330 0.00000 AVER PRESS> 0.00000 -165.76480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 460.00000 0.38713 8.38701 8.60382 10.15773 FLUC PROP> 0.65409 0.09554 8.14750 0.40760 291.04453 FLUC INTERN> 6.56651 6.80928 0.00000 4.64136 4.25714 FLUC EXTERN> 7.12273 7.11563 0.00000 2.18731 0.00000 FLUC PRESS> 0.00000 194.02969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.00806789E-05 5.00806789E-05 E AT STEP 0 : -406.30490 -406.30490 CORR. COEFFICIENT : 0.15131243 0.15131243 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.18498 252.98454 -661.16952 306.39617 DYNA PROP> 20.87625 -405.03782 259.88169 3.14716 574.98143 DYNA INTERN> 79.26947 100.37727 0.00000 38.34762 34.57315 DYNA EXTERN> -155.50301 -489.98932 0.00000 -268.24470 0.00000 DYNA PRESS> 0.00000 -383.32096 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 -408.48084 245.58512 -654.06595 297.43454 DYNA PROP> 20.46360 -406.15423 252.15337 2.32660 394.01445 DYNA INTERN> 80.19380 108.38864 0.00000 37.28056 34.63009 DYNA EXTERN> -164.31415 -479.25740 0.00000 -270.98750 0.00000 DYNA PRESS> 0.00000 -262.67630 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 -408.39933 253.99230 -662.39164 307.61671 DYNA PROP> 21.19513 -406.12156 260.79338 2.27778 -191.34550 DYNA INTERN> 77.46066 105.86463 0.00000 35.06774 32.06701 DYNA EXTERN> -154.93290 -488.76695 0.00000 -269.15185 0.00000 DYNA PRESS> 0.00000 127.56367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.39933 253.99230 -662.39164 307.61671 DYNA PROP> 21.19513 -405.88961 260.79338 2.50972 -191.34550 DYNA INTERN> 77.46066 105.86463 0.00000 35.06774 32.06701 DYNA EXTERN> -154.93290 -488.76695 0.00000 -269.15185 0.00000 DYNA PRESS> 0.00000 127.56367 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 -408.75650 246.23810 -654.99460 298.22539 DYNA PROP> 20.49487 -406.10926 252.74098 2.64724 -334.26482 DYNA INTERN> 72.35938 113.32901 0.00000 39.20298 29.63390 DYNA EXTERN> -153.42073 -482.08374 0.00000 -274.01539 0.00000 DYNA PRESS> 0.00000 222.84322 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 -408.68824 243.49588 -652.18412 294.90421 DYNA PROP> 21.13848 -406.36837 250.32228 2.31988 269.48618 DYNA INTERN> 85.14346 95.96290 0.00000 38.08026 41.21776 DYNA EXTERN> -153.06510 -479.04132 0.00000 -280.48208 0.00000 DYNA PRESS> 0.00000 -179.65745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.68824 243.49588 -652.18412 294.90421 DYNA PROP> 21.13848 -405.24780 250.32228 3.44044 269.48618 DYNA INTERN> 85.14346 95.96290 0.00000 38.08026 41.21776 DYNA EXTERN> -153.06510 -479.04132 0.00000 -280.48208 0.00000 DYNA PRESS> 0.00000 -179.65745 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 -408.12897 236.24447 -644.37344 286.12184 DYNA PROP> 21.28411 -406.24765 243.37800 1.88133 192.86385 DYNA INTERN> 77.82572 113.48167 0.00000 31.91652 40.18367 DYNA EXTERN> -163.27481 -468.37849 0.00000 -276.12772 0.00000 DYNA PRESS> 0.00000 -128.57590 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 -408.23851 238.74114 -646.97966 289.14563 DYNA PROP> 20.89337 -406.15497 245.68234 2.08355 393.24833 DYNA INTERN> 88.22961 109.71460 0.00000 35.43084 27.82492 DYNA EXTERN> -165.09146 -467.77767 0.00000 -275.31050 0.00000 DYNA PRESS> 0.00000 -262.16555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.23851 238.74114 -646.97966 289.14563 DYNA PROP> 20.89337 -404.73496 245.68234 3.50356 393.24833 DYNA INTERN> 88.22961 109.71460 0.00000 35.43084 27.82492 DYNA EXTERN> -165.09146 -467.77767 0.00000 -275.31050 0.00000 DYNA PRESS> 0.00000 -262.16555 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 -409.14526 244.17923 -653.32449 295.73184 DYNA PROP> 20.29201 -406.07631 250.46013 3.06895 461.05350 DYNA INTERN> 73.41212 102.48031 0.00000 34.96348 37.74131 DYNA EXTERN> -156.85538 -470.11917 0.00000 -274.94716 0.00000 DYNA PRESS> 0.00000 -307.36900 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 -407.73263 229.68995 -637.42258 278.18349 DYNA PROP> 21.95526 -406.17919 237.23838 1.55344 212.88388 DYNA INTERN> 84.00486 115.66590 0.00000 41.57777 35.36303 DYNA EXTERN> -176.82237 -460.26184 0.00000 -276.94992 0.00000 DYNA PRESS> 0.00000 -141.92259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.73263 229.68995 -637.42258 278.18349 DYNA PROP> 21.95526 -406.02300 237.23838 1.70963 212.88388 DYNA INTERN> 84.00486 115.66590 0.00000 41.57777 35.36303 DYNA EXTERN> -176.82237 -460.26184 0.00000 -276.94992 0.00000 DYNA PRESS> 0.00000 -141.92259 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 -408.24617 227.37874 -635.62491 275.38432 DYNA PROP> 21.94457 -406.21281 234.92184 2.03335 -261.84332 DYNA INTERN> 78.86570 107.00114 0.00000 39.46222 36.22440 DYNA EXTERN> -140.31708 -483.83392 0.00000 -273.02735 0.00000 DYNA PRESS> 0.00000 174.56221 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 -408.58161 247.38793 -655.96954 299.61797 DYNA PROP> 20.77031 -406.11341 254.47353 2.46820 101.61966 DYNA INTERN> 81.27984 105.49808 0.00000 37.66917 34.21073 DYNA EXTERN> -166.04430 -472.52491 0.00000 -276.05815 0.00000 DYNA PRESS> 0.00000 -67.74644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.46384 242.03964 -650.50348 293.14052 AVER PROP> 20.99444 -406.16996 248.92211 2.29388 258.78473 AVER INTERN> 79.39084 108.11322 0.00000 36.81758 34.61796 AVER EXTERN> -155.34275 -479.93542 0.00000 -274.16491 0.00000 AVER PRESS> 0.00000 -172.52315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 462.00000 0.35338 8.37267 8.56481 10.14036 FLUC PROP> 0.64748 0.07962 8.13464 0.37505 236.45441 FLUC INTERN> 6.17209 6.76809 0.00000 3.40243 3.78458 FLUC EXTERN> 7.60721 8.86561 0.00000 3.36853 0.00000 FLUC PRESS> 0.00000 157.63627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.92111234E-05 2.92111234E-05 E AT STEP 0 : -406.18458 -406.18458 CORR. COEFFICIENT : 0.10590497 0.10590497 VELOCITIES HAVE BEEN SCALED - 1.03958 OLD TEMPERATURE - 299.6180 NEW TEMPERATURE - 323.8044 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.9709560 VELOCITY : -1.65023083E-14 8.39537851E-15 -5.06553029E-03 ANGULAR MOMENTUM : 718.47868 37.229734 -3.93260050E-10 KINETIC ENERGY : 4.51245249E-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> 231000 462.00000 -389.08508 266.88446 -655.96954 323.23073 DYNA PROP> 20.77031 -386.71625 273.97492 2.36883 103.79270 DYNA INTERN> 81.27984 105.49808 0.00000 37.66917 34.21073 DYNA EXTERN> -166.04430 -472.52491 0.00000 -276.05815 0.00000 DYNA PRESS> 0.00000 -69.19513 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 -388.57781 256.61055 -645.18836 310.78774 DYNA PROP> 22.07712 -386.24079 264.23843 2.33702 -289.35356 DYNA INTERN> 82.82376 110.33419 0.00000 36.37047 33.37147 DYNA EXTERN> -153.03046 -485.72756 0.00000 -269.33022 0.00000 DYNA PRESS> 0.00000 192.90237 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 -388.31965 242.73193 -631.05158 293.97898 DYNA PROP> 22.61177 -386.34003 250.46812 1.97962 -27.96318 DYNA INTERN> 86.69031 116.43331 0.00000 37.05755 34.54804 DYNA EXTERN> -154.03905 -481.88486 0.00000 -269.85689 0.00000 DYNA PRESS> 0.00000 18.64212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98130 OLD TEMPERATURE - 293.9790 NEW TEMPERATURE - 283.0855 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.9668566 VELOCITY : -6.14485999E-15 4.99485311E-15 2.02819110E-03 ANGULAR MOMENTUM : -48.327062 -21.065752 -4.31698445E-11 KINETIC ENERGY : 7.23403416E-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> 231200 462.40000 -397.32407 233.72751 -631.05158 283.07349 DYNA PROP> 22.61177 -394.74744 241.46171 2.57663 -29.06250 DYNA INTERN> 86.69031 116.43331 0.00000 37.05755 34.54804 DYNA EXTERN> -154.03905 -481.88486 0.00000 -269.85689 0.00000 DYNA PRESS> 0.00000 19.37500 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 -398.76667 267.00049 -665.76716 323.37126 DYNA PROP> 20.25418 -395.38019 273.40016 3.38648 362.51539 DYNA INTERN> 79.07417 100.04001 0.00000 33.58671 29.62077 DYNA EXTERN> -147.82460 -487.30351 0.00000 -272.96069 0.00000 DYNA PRESS> 0.00000 -241.67693 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 -397.27526 238.61418 -635.88944 288.99186 DYNA PROP> 22.32730 -395.46411 246.49108 1.81115 655.76465 DYNA INTERN> 90.10518 106.84139 0.00000 39.65325 35.09199 DYNA EXTERN> -156.88069 -475.26111 0.00000 -275.43945 0.00000 DYNA PRESS> 0.00000 -437.17644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.27526 238.61418 -635.88944 288.99186 DYNA PROP> 22.32730 -394.75615 246.49108 2.51911 655.76465 DYNA INTERN> 90.10518 106.84139 0.00000 39.65325 35.09199 DYNA EXTERN> -156.88069 -475.26111 0.00000 -275.43945 0.00000 DYNA PRESS> 0.00000 -437.17644 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 -397.96061 252.23119 -650.19180 305.48377 DYNA PROP> 21.57283 -395.50745 259.59762 2.45316 254.84471 DYNA INTERN> 79.91534 106.29691 0.00000 44.57832 31.79749 DYNA EXTERN> -153.48724 -483.26493 0.00000 -276.02769 0.00000 DYNA PRESS> 0.00000 -169.89647 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 -397.24307 226.33198 -623.57505 274.11657 DYNA PROP> 22.56538 -395.46257 234.44577 1.78049 80.08063 DYNA INTERN> 86.60735 115.49005 0.00000 37.31449 44.19442 DYNA EXTERN> -151.11622 -481.38503 0.00000 -274.68011 0.00000 DYNA PRESS> 0.00000 -53.38709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.24307 226.33198 -623.57505 274.11657 DYNA PROP> 22.56538 -393.52498 234.44577 3.71808 80.08063 DYNA INTERN> 86.60735 115.49005 0.00000 37.31449 44.19442 DYNA EXTERN> -151.11622 -481.38503 0.00000 -274.68011 0.00000 DYNA PRESS> 0.00000 -53.38709 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 -397.61284 226.06850 -623.68133 273.79746 DYNA PROP> 22.08100 -395.42180 233.80018 2.19104 313.25391 DYNA INTERN> 94.36183 113.14345 0.00000 44.84384 35.74981 DYNA EXTERN> -163.78134 -474.17382 0.00000 -273.82512 0.00000 DYNA PRESS> 0.00000 -208.83594 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 -398.09186 255.14677 -653.23863 309.01491 DYNA PROP> 21.15741 -395.28028 262.17005 2.81158 187.79823 DYNA INTERN> 77.06028 108.76295 0.00000 33.58485 31.13739 DYNA EXTERN> -151.72710 -479.29911 0.00000 -272.75790 0.00000 DYNA PRESS> 0.00000 -125.19882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.09186 255.14677 -653.23863 309.01491 DYNA PROP> 21.15741 -396.39177 262.17005 1.70009 187.79823 DYNA INTERN> 77.06028 108.76295 0.00000 33.58485 31.13739 DYNA EXTERN> -151.72710 -479.29911 0.00000 -272.75790 0.00000 DYNA PRESS> 0.00000 -125.19882 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 -397.13459 239.41640 -636.55100 289.96345 DYNA PROP> 22.19797 -395.35695 247.34348 1.77765 517.43365 DYNA INTERN> 88.12475 109.01406 0.00000 40.26425 37.61143 DYNA EXTERN> -164.22501 -470.81737 0.00000 -276.52311 0.00000 DYNA PRESS> 0.00000 -344.95577 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 -398.23710 247.41212 -645.64922 299.64727 DYNA PROP> 21.22802 -395.28940 254.16543 2.94771 734.00816 DYNA INTERN> 83.53364 102.75219 0.00000 39.22634 31.60848 DYNA EXTERN> -145.76408 -485.25124 0.00000 -271.75454 0.00000 DYNA PRESS> 0.00000 -489.33877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.01117 246.40168 -642.41285 298.42351 AVER PROP> 21.59340 -393.56548 253.73725 2.44568 252.04453 AVER INTERN> 82.59581 108.92112 0.00000 39.26637 36.29076 AVER EXTERN> -155.69676 -480.14278 0.00000 -273.64737 0.00000 AVER PRESS> 0.00000 -168.02968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 464.00000 3.65040 8.59967 8.32060 10.41528 FLUC PROP> 0.64391 3.64310 8.39601 0.40424 296.15345 FLUC INTERN> 5.99784 7.45524 0.00000 4.30622 4.04886 FLUC EXTERN> 6.68343 7.09620 0.00000 2.18720 0.00000 FLUC PRESS> 0.00000 197.43563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.64381556E-03 -8.64381556E-03 E AT STEP 0 : -389.23925 -389.23925 CORR. COEFFICIENT : -0.68492536 -0.68492536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.23710 247.41212 -645.64922 299.64727 DYNA PROP> 21.22802 -395.18954 254.16543 3.04757 734.00816 DYNA INTERN> 83.53364 102.75219 0.00000 39.22634 31.60848 DYNA EXTERN> -145.76408 -485.25124 0.00000 -271.75454 0.00000 DYNA PRESS> 0.00000 -489.33877 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 -397.64550 243.57052 -641.21601 294.99461 DYNA PROP> 21.46749 -395.30680 250.79735 2.33869 72.07168 DYNA INTERN> 73.35304 114.51975 0.00000 38.93305 31.93741 DYNA EXTERN> -150.87061 -473.08551 0.00000 -276.00314 0.00000 DYNA PRESS> 0.00000 -48.04779 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 -397.92592 253.47608 -651.40200 306.99150 DYNA PROP> 20.79928 -395.44308 260.47060 2.48284 626.76486 DYNA INTERN> 86.44361 112.65499 0.00000 28.61422 36.47603 DYNA EXTERN> -165.35248 -476.00257 0.00000 -274.23580 0.00000 DYNA PRESS> 0.00000 -417.84324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.92592 253.47608 -651.40200 306.99150 DYNA PROP> 20.79928 -395.06081 260.47060 2.86511 626.76486 DYNA INTERN> 86.44361 112.65499 0.00000 28.61422 36.47603 DYNA EXTERN> -165.35248 -476.00257 0.00000 -274.23580 0.00000 DYNA PRESS> 0.00000 -417.84324 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 -397.82102 254.80297 -652.62399 308.59852 DYNA PROP> 21.28706 -395.52467 262.19158 2.29634 597.83365 DYNA INTERN> 83.74245 112.19936 0.00000 34.81815 33.49106 DYNA EXTERN> -155.01203 -488.71420 0.00000 -273.14877 0.00000 DYNA PRESS> 0.00000 -398.55577 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 -398.17307 245.73647 -643.90954 297.61785 DYNA PROP> 20.78879 -395.40727 252.52234 2.76580 168.59631 DYNA INTERN> 83.57973 110.05309 0.00000 41.69243 34.83751 DYNA EXTERN> -146.50378 -499.10953 0.00000 -268.45899 0.00000 DYNA PRESS> 0.00000 -112.39754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.17307 245.73647 -643.90954 297.61785 DYNA PROP> 20.78879 -397.61889 252.52234 0.55418 168.59631 DYNA INTERN> 83.57973 110.05309 0.00000 41.69243 34.83751 DYNA EXTERN> -146.50378 -499.10953 0.00000 -268.45899 0.00000 DYNA PRESS> 0.00000 -112.39754 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 -397.44704 256.67262 -654.11966 310.86291 DYNA PROP> 21.92770 -395.35242 264.16498 2.09462 811.42753 DYNA INTERN> 86.75012 103.03270 0.00000 46.48591 33.33139 DYNA EXTERN> -154.90875 -495.92909 0.00000 -272.88194 0.00000 DYNA PRESS> 0.00000 -540.95168 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 -397.65488 250.87920 -648.53408 303.84634 DYNA PROP> 21.13605 -395.13434 257.90488 2.52054 61.70108 DYNA INTERN> 77.47642 113.37115 0.00000 40.59304 35.31050 DYNA EXTERN> -166.76525 -477.54680 0.00000 -270.97314 0.00000 DYNA PRESS> 0.00000 -41.13405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.65488 250.87920 -648.53408 303.84634 DYNA PROP> 21.13605 -395.76143 257.90488 1.89345 61.70108 DYNA INTERN> 77.47642 113.37115 0.00000 40.59304 35.31050 DYNA EXTERN> -166.76525 -477.54680 0.00000 -270.97314 0.00000 DYNA PRESS> 0.00000 -41.13405 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 -398.05526 261.74740 -659.80266 317.00910 DYNA PROP> 20.65037 -395.16353 268.46836 2.89173 357.04118 DYNA INTERN> 79.36108 98.51526 0.00000 37.00322 45.56465 DYNA EXTERN> -164.03736 -484.74835 0.00000 -271.46117 0.00000 DYNA PRESS> 0.00000 -238.02745 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 -397.80427 263.76499 -661.56926 319.45266 DYNA PROP> 21.54604 -395.17803 270.80841 2.62624 635.03047 DYNA INTERN> 93.22741 104.54223 0.00000 32.80544 28.95554 DYNA EXTERN> -172.27478 -475.39829 0.00000 -273.42682 0.00000 DYNA PRESS> 0.00000 -423.35365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98958 OLD TEMPERATURE - 319.4527 NEW TEMPERATURE - 312.8302 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756886E-02 -9.7054169 VELOCITY : -1.20876986E-14 -4.15419152E-15 5.52946294E-03 ANGULAR MOMENTUM : -242.40629 184.58401 -3.38711912E-10 KINETIC ENERGY : 5.37685980E-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> 232800 465.60000 -403.39614 258.17312 -661.56926 312.68020 DYNA PROP> 21.54604 -401.05313 265.21463 2.34301 634.25118 DYNA INTERN> 93.22741 104.54223 0.00000 32.80544 28.95554 DYNA EXTERN> -172.27478 -475.39829 0.00000 -273.42682 0.00000 DYNA PRESS> 0.00000 -422.83412 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 -403.33422 245.33326 -648.66747 297.12951 DYNA PROP> 21.00114 -400.97815 252.44356 2.35607 243.38223 DYNA INTERN> 80.03276 104.20372 0.00000 38.04003 39.05420 DYNA EXTERN> -158.74484 -476.89382 0.00000 -274.35952 0.00000 DYNA PRESS> 0.00000 -162.25482 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 -402.95349 243.30161 -646.25509 294.66893 DYNA PROP> 21.61274 -400.78658 250.65791 2.16690 558.74493 DYNA INTERN> 84.12269 102.74641 0.00000 31.71491 39.18330 DYNA EXTERN> -159.81585 -471.48562 0.00000 -272.72094 0.00000 DYNA PRESS> 0.00000 -372.49662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.82762 247.84583 -646.67345 300.17256 AVER PROP> 21.38647 -396.44798 254.98587 2.37964 247.37814 AVER INTERN> 81.83528 108.91903 0.00000 37.24216 35.01148 AVER EXTERN> -154.35593 -483.03695 0.00000 -272.28853 0.00000 AVER PRESS> 0.00000 -164.91876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 466.00000 2.26507 8.27837 8.31665 10.02615 FLUC PROP> 0.63288 2.24470 8.06170 0.40345 269.47138 FLUC INTERN> 6.20822 6.97309 0.00000 3.81507 4.16833 FLUC EXTERN> 7.76194 8.25715 0.00000 2.21479 0.00000 FLUC PRESS> 0.00000 179.64759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.16337960E-03 -5.16337960E-03 E AT STEP 0 : -393.86371 -393.86371 CORR. COEFFICIENT : -0.66402643 -0.66402643 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.95349 243.30161 -646.25509 294.66893 DYNA PROP> 21.61274 -399.34811 250.65791 3.60538 558.74493 DYNA INTERN> 84.12269 102.74641 0.00000 31.71491 39.18330 DYNA EXTERN> -159.81585 -471.48562 0.00000 -272.72094 0.00000 DYNA PRESS> 0.00000 -372.49662 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 -403.16266 240.28540 -643.44806 291.01591 DYNA PROP> 21.50653 -400.89405 247.37622 2.26861 240.91647 DYNA INTERN> 81.24693 110.78967 0.00000 39.01863 31.60533 DYNA EXTERN> -161.52391 -471.09709 0.00000 -273.48762 0.00000 DYNA PRESS> 0.00000 -160.61098 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 -403.20564 237.73305 -640.93869 287.92470 DYNA PROP> 21.45360 -401.09382 244.86630 2.11182 -259.58273 DYNA INTERN> 77.49011 105.13925 0.00000 35.63246 38.61177 DYNA EXTERN> -150.56837 -473.68178 0.00000 -273.56212 0.00000 DYNA PRESS> 0.00000 173.05516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.20564 237.73305 -640.93869 287.92470 DYNA PROP> 21.45360 -402.14381 244.86630 1.06184 -259.58273 DYNA INTERN> 77.49011 105.13925 0.00000 35.63246 38.61177 DYNA EXTERN> -150.56837 -473.68178 0.00000 -273.56212 0.00000 DYNA PRESS> 0.00000 173.05516 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 -403.80082 253.04670 -656.84751 306.47146 DYNA PROP> 19.98222 -400.95361 259.55889 2.84721 -50.23750 DYNA INTERN> 73.10823 100.17543 0.00000 40.38312 35.29329 DYNA EXTERN> -144.45210 -488.73346 0.00000 -272.62202 0.00000 DYNA PRESS> 0.00000 33.49167 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 -403.03203 246.09525 -649.12728 298.05238 DYNA PROP> 22.02225 -400.93112 253.46374 2.10090 305.11113 DYNA INTERN> 87.46740 98.69574 0.00000 38.31171 30.97245 DYNA EXTERN> -152.30891 -480.80585 0.00000 -271.45982 0.00000 DYNA PRESS> 0.00000 -203.40742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.03203 246.09525 -649.12728 298.05238 DYNA PROP> 22.02225 -400.89136 253.46374 2.14067 305.11113 DYNA INTERN> 87.46740 98.69574 0.00000 38.31171 30.97245 DYNA EXTERN> -152.30891 -480.80585 0.00000 -271.45982 0.00000 DYNA PRESS> 0.00000 -203.40742 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 -403.16090 232.24541 -635.40631 281.27847 DYNA PROP> 20.69690 -400.67328 239.19502 2.48762 459.30845 DYNA INTERN> 86.81124 103.41635 0.00000 39.16130 40.50796 DYNA EXTERN> -157.40358 -479.42087 0.00000 -268.47871 0.00000 DYNA PRESS> 0.00000 -306.20564 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 -403.48953 260.34019 -663.82972 315.30479 DYNA PROP> 20.23243 -400.63399 266.86709 2.85554 176.99957 DYNA INTERN> 72.54914 111.73397 0.00000 30.32613 38.27583 DYNA EXTERN> -167.33297 -477.93595 0.00000 -271.44588 0.00000 DYNA PRESS> 0.00000 -117.99971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.48953 260.34019 -663.82972 315.30479 DYNA PROP> 20.23243 -402.09351 266.86709 1.39603 176.99957 DYNA INTERN> 72.54914 111.73397 0.00000 30.32613 38.27583 DYNA EXTERN> -167.33297 -477.93595 0.00000 -271.44588 0.00000 DYNA PRESS> 0.00000 -117.99971 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 -403.77956 248.74213 -652.52170 301.25809 DYNA PROP> 20.40207 -400.80675 255.31989 2.97281 171.13271 DYNA INTERN> 80.80705 100.47804 0.00000 36.47162 37.55365 DYNA EXTERN> -152.76029 -481.31432 0.00000 -273.75744 0.00000 DYNA PRESS> 0.00000 -114.08848 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 -403.49207 249.73929 -653.23136 302.46577 DYNA PROP> 21.60016 -400.93568 256.88012 2.55639 357.19400 DYNA INTERN> 82.06956 101.93164 0.00000 32.27083 41.20546 DYNA EXTERN> -157.56266 -479.60397 0.00000 -273.54222 0.00000 DYNA PRESS> 0.00000 -238.12933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.49207 249.73929 -653.23136 302.46577 DYNA PROP> 21.60016 -403.41133 256.88012 0.08074 357.19400 DYNA INTERN> 82.06956 101.93164 0.00000 32.27083 41.20546 DYNA EXTERN> -157.56266 -479.60397 0.00000 -273.54222 0.00000 DYNA PRESS> 0.00000 -238.12933 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 -404.30597 264.60522 -668.91119 320.47029 DYNA PROP> 20.65806 -400.86851 271.09259 3.43746 181.47304 DYNA INTERN> 76.53947 101.34012 0.00000 32.48498 38.55968 DYNA EXTERN> -161.02855 -484.81006 0.00000 -271.99683 0.00000 DYNA PRESS> 0.00000 -120.98203 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 -403.41781 245.65357 -649.07138 297.51745 DYNA PROP> 22.56008 -401.06307 253.09269 2.35474 419.06389 DYNA INTERN> 85.77371 103.12145 0.00000 37.96372 36.98753 DYNA EXTERN> -158.89838 -477.92253 0.00000 -276.09689 0.00000 DYNA PRESS> 0.00000 -279.37593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.25843 245.05568 -648.31411 296.79333 AVER PROP> 21.35082 -400.88762 252.17009 2.37080 239.80816 AVER INTERN> 81.35686 108.02430 0.00000 36.50771 35.56413 AVER EXTERN> -158.62132 -478.65474 0.00000 -272.49104 0.00000 AVER PRESS> 0.00000 -159.87211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 468.00000 0.39094 9.03138 9.23816 10.93814 FLUC PROP> 0.66026 0.12925 8.82872 0.40480 241.56531 FLUC INTERN> 6.21846 6.79171 0.00000 4.15902 3.86716 FLUC EXTERN> 7.11179 7.35607 0.00000 2.08392 0.00000 FLUC PRESS> 0.00000 161.04354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05668929E-04 1.05668929E-04 E AT STEP 0 : -400.94051 -400.94051 CORR. COEFFICIENT : 0.23600209 0.23600209 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.41781 245.65357 -649.07138 297.51745 DYNA PROP> 22.56008 -402.16085 253.09269 1.25696 419.06389 DYNA INTERN> 85.77371 103.12145 0.00000 37.96372 36.98753 DYNA EXTERN> -158.89838 -477.92253 0.00000 -276.09689 0.00000 DYNA PRESS> 0.00000 -279.37593 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 -403.61753 249.75981 -653.37733 302.49062 DYNA PROP> 21.59737 -400.93611 256.87222 2.68141 433.71362 DYNA INTERN> 89.38917 101.59440 0.00000 30.28595 36.23260 DYNA EXTERN> -159.24421 -475.96245 0.00000 -275.67280 0.00000 DYNA PRESS> 0.00000 -289.14241 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 -403.23233 229.82844 -633.06077 278.35122 DYNA PROP> 22.24971 -400.95264 237.28007 2.27969 247.22947 DYNA INTERN> 92.81896 106.24612 0.00000 43.04503 35.72401 DYNA EXTERN> -158.80720 -478.20556 0.00000 -273.88212 0.00000 DYNA PRESS> 0.00000 -164.81965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23233 229.82844 -633.06077 278.35122 DYNA PROP> 22.24971 -401.79318 237.28007 1.43915 247.22947 DYNA INTERN> 92.81896 106.24612 0.00000 43.04503 35.72401 DYNA EXTERN> -158.80720 -478.20556 0.00000 -273.88212 0.00000 DYNA PRESS> 0.00000 -164.81965 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 -403.21755 252.86993 -656.08748 306.25737 DYNA PROP> 22.14702 -400.95685 260.32108 2.26070 65.69275 DYNA INTERN> 83.24536 102.90572 0.00000 32.84618 41.87305 DYNA EXTERN> -161.49236 -480.50010 0.00000 -274.96532 0.00000 DYNA PRESS> 0.00000 -43.79517 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 -403.82749 253.25588 -657.08338 306.72481 DYNA PROP> 21.15940 -400.87607 260.23473 2.95142 179.11124 DYNA INTERN> 74.28697 120.81313 0.00000 34.62324 30.46324 DYNA EXTERN> -160.76072 -481.30676 0.00000 -275.20248 0.00000 DYNA PRESS> 0.00000 -119.40750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.82749 253.25588 -657.08338 306.72481 DYNA PROP> 21.15940 -398.93204 260.23473 4.89545 179.11124 DYNA INTERN> 74.28697 120.81313 0.00000 34.62324 30.46324 DYNA EXTERN> -160.76072 -481.30676 0.00000 -275.20248 0.00000 DYNA PRESS> 0.00000 -119.40750 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 -403.13821 248.67414 -651.81235 301.17574 DYNA PROP> 21.82726 -400.73546 255.82329 2.40275 305.78914 DYNA INTERN> 81.96640 109.98000 0.00000 29.10334 35.87514 DYNA EXTERN> -155.09562 -482.67670 0.00000 -270.96490 0.00000 DYNA PRESS> 0.00000 -203.85943 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 -403.01121 241.27668 -644.28788 292.21648 DYNA PROP> 21.97703 -400.83523 248.60017 2.17598 67.35512 DYNA INTERN> 82.02390 116.10507 0.00000 41.46236 34.84420 DYNA EXTERN> -161.79567 -489.28902 0.00000 -267.63872 0.00000 DYNA PRESS> 0.00000 -44.90341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01121 241.27668 -644.28788 292.21648 DYNA PROP> 21.97703 -401.98899 248.60017 1.02222 67.35512 DYNA INTERN> 82.02390 116.10507 0.00000 41.46236 34.84420 DYNA EXTERN> -161.79567 -489.28902 0.00000 -267.63872 0.00000 DYNA PRESS> 0.00000 -44.90341 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 -403.13754 250.03115 -653.16868 302.81925 DYNA PROP> 21.76360 -400.86131 257.42237 2.27622 373.09784 DYNA INTERN> 83.53264 108.83528 0.00000 41.33513 34.23043 DYNA EXTERN> -152.64529 -499.24249 0.00000 -269.21438 0.00000 DYNA PRESS> 0.00000 -248.73189 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 -403.19155 255.49299 -658.68455 309.43423 DYNA PROP> 21.54880 -400.66709 262.53084 2.52447 -249.41211 DYNA INTERN> 78.01741 114.75469 0.00000 37.37053 33.56504 DYNA EXTERN> -156.22972 -497.73547 0.00000 -268.42703 0.00000 DYNA PRESS> 0.00000 166.27474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19155 255.49299 -658.68455 309.43423 DYNA PROP> 21.54880 -400.51190 262.53084 2.67965 -249.41211 DYNA INTERN> 78.01741 114.75469 0.00000 37.37053 33.56504 DYNA EXTERN> -156.22972 -497.73547 0.00000 -268.42703 0.00000 DYNA PRESS> 0.00000 166.27474 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 -403.31728 248.20319 -651.52046 300.60535 DYNA PROP> 21.16460 -400.57016 255.18678 2.74712 150.69200 DYNA INTERN> 86.04533 109.41369 0.00000 35.52113 38.39907 DYNA EXTERN> -149.05492 -506.89913 0.00000 -264.94565 0.00000 DYNA PRESS> 0.00000 -100.46134 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 -403.80512 256.92420 -660.72932 311.16761 DYNA PROP> 20.91711 -400.69167 263.79789 3.11344 856.99097 DYNA INTERN> 87.74867 113.91228 0.00000 33.51220 31.37699 DYNA EXTERN> -157.81812 -498.94232 0.00000 -270.51902 0.00000 DYNA PRESS> 0.00000 -571.32731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.26503 246.67717 -649.94220 298.75716 AVER PROP> 21.59561 -400.83778 253.95813 2.42725 252.74983 AVER INTERN> 82.62153 109.95072 0.00000 35.91320 37.45063 AVER EXTERN> -157.47718 -486.78818 0.00000 -271.61292 0.00000 AVER PRESS> 0.00000 -168.49989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 470.00000 0.42651 8.11793 8.36946 9.83184 FLUC PROP> 0.67708 0.13378 7.86058 0.44341 289.00078 FLUC INTERN> 6.70646 7.44754 0.00000 4.13808 4.59410 FLUC EXTERN> 6.97693 9.31770 0.00000 3.65789 0.00000 FLUC PRESS> 0.00000 192.66719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.78684195E-04 3.78684195E-04 E AT STEP 0 : -401.02732 -401.02732 CORR. COEFFICIENT : 0.81714533 0.81714533 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.80512 256.92420 -660.72932 311.16761 DYNA PROP> 20.91711 -402.91102 263.79789 0.89410 856.99097 DYNA INTERN> 87.74867 113.91228 0.00000 33.51220 31.37699 DYNA EXTERN> -157.81812 -498.94232 0.00000 -270.51902 0.00000 DYNA PRESS> 0.00000 -571.32731 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 -403.31524 251.86833 -655.18357 305.04431 DYNA PROP> 21.33802 -400.72627 259.13020 2.58897 335.77732 DYNA INTERN> 80.81411 105.08808 0.00000 36.16271 40.80396 DYNA EXTERN> -155.02068 -491.41526 0.00000 -271.61648 0.00000 DYNA PRESS> 0.00000 -223.85155 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 -402.55075 243.68447 -646.23522 295.13262 DYNA PROP> 22.69377 -400.73109 251.60555 1.81966 312.70783 DYNA INTERN> 87.03848 116.88702 0.00000 32.32535 36.25113 DYNA EXTERN> -166.49979 -477.26024 0.00000 -274.97716 0.00000 DYNA PRESS> 0.00000 -208.47189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.55075 243.68447 -646.23522 295.13262 DYNA PROP> 22.69377 -398.95148 251.60555 3.59927 312.70783 DYNA INTERN> 87.03848 116.88702 0.00000 32.32535 36.25113 DYNA EXTERN> -166.49979 -477.26024 0.00000 -274.97716 0.00000 DYNA PRESS> 0.00000 -208.47189 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 -403.11198 249.58946 -652.70144 302.28431 DYNA PROP> 21.86789 -400.73623 256.97937 2.37575 412.37114 DYNA INTERN> 85.15319 107.66560 0.00000 29.56833 36.36336 DYNA EXTERN> -161.69754 -476.93051 0.00000 -272.82388 0.00000 DYNA PRESS> 0.00000 -274.91409 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 -402.94242 238.79080 -641.73321 289.20576 DYNA PROP> 21.93790 -400.80141 246.37157 2.14101 316.86557 DYNA INTERN> 84.95648 114.04297 0.00000 35.46483 37.36005 DYNA EXTERN> -164.78929 -475.68488 0.00000 -273.08338 0.00000 DYNA PRESS> 0.00000 -211.24372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.94242 238.79080 -641.73321 289.20576 DYNA PROP> 21.93790 -400.18566 246.37157 2.75676 316.86557 DYNA INTERN> 84.95648 114.04297 0.00000 35.46483 37.36005 DYNA EXTERN> -164.78929 -475.68488 0.00000 -273.08338 0.00000 DYNA PRESS> 0.00000 -211.24372 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 -403.10437 241.05421 -644.15858 291.94704 DYNA PROP> 21.67853 -400.62894 248.45057 2.47543 238.40816 DYNA INTERN> 80.18280 105.25314 0.00000 35.74958 37.13012 DYNA EXTERN> -155.34752 -477.91526 0.00000 -269.21145 0.00000 DYNA PRESS> 0.00000 -158.93877 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 -403.59118 245.70783 -649.29901 297.58316 DYNA PROP> 21.14789 -400.76010 252.82954 2.83108 444.57644 DYNA INTERN> 74.22974 120.24944 0.00000 30.77788 31.62342 DYNA EXTERN> -152.88882 -480.91922 0.00000 -272.37144 0.00000 DYNA PRESS> 0.00000 -296.38429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.59118 245.70783 -649.29901 297.58316 DYNA PROP> 21.14789 -400.63773 252.82954 2.95345 444.57644 DYNA INTERN> 74.22974 120.24944 0.00000 30.77788 31.62342 DYNA EXTERN> -152.88882 -480.91922 0.00000 -272.37144 0.00000 DYNA PRESS> 0.00000 -296.38429 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 -401.99013 224.42802 -626.41816 271.81063 DYNA PROP> 23.36259 -400.98424 233.13867 1.00589 129.46158 DYNA INTERN> 82.49498 123.29883 0.00000 34.74690 42.43906 DYNA EXTERN> -153.02600 -482.57887 0.00000 -273.79306 0.00000 DYNA PRESS> 0.00000 -86.30772 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 -403.57966 253.07039 -656.65005 306.50015 DYNA PROP> 21.14094 -400.56880 260.06378 3.01086 586.64213 DYNA INTERN> 84.42207 109.64772 0.00000 33.45760 40.05993 DYNA EXTERN> -165.64561 -487.01015 0.00000 -271.58161 0.00000 DYNA PRESS> 0.00000 -391.09475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.57966 253.07039 -656.65005 306.50015 DYNA PROP> 21.14094 -401.70975 260.06378 1.86990 586.64213 DYNA INTERN> 84.42207 109.64772 0.00000 33.45760 40.05993 DYNA EXTERN> -165.64561 -487.01015 0.00000 -271.58161 0.00000 DYNA PRESS> 0.00000 -391.09475 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 -403.60246 259.11263 -662.71510 313.81807 DYNA PROP> 21.08075 -400.63162 266.17208 2.97084 160.34942 DYNA INTERN> 73.91938 111.42429 0.00000 36.49311 31.19605 DYNA EXTERN> -155.24943 -488.52125 0.00000 -271.97724 0.00000 DYNA PRESS> 0.00000 -106.89961 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 -403.40346 251.26498 -654.66844 304.31357 DYNA PROP> 21.55665 -400.40937 258.41544 2.99408 261.23513 DYNA INTERN> 72.71113 103.91507 0.00000 36.68193 48.30064 DYNA EXTERN> -153.62967 -491.64856 0.00000 -270.99897 0.00000 DYNA PRESS> 0.00000 -174.15676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.17380 244.85203 -648.02584 296.54669 AVER PROP> 21.87092 -400.70395 252.26072 2.46985 270.11522 AVER INTERN> 83.13150 111.07074 0.00000 33.82903 36.75483 AVER EXTERN> -158.76535 -482.32810 0.00000 -271.71849 0.00000 AVER PRESS> 0.00000 -180.07681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 472.00000 0.46588 8.11824 8.43484 9.83221 FLUC PROP> 0.72251 0.11465 7.82226 0.50348 254.04073 FLUC INTERN> 6.46909 7.33889 0.00000 3.92156 4.02925 FLUC EXTERN> 6.81514 5.79168 0.00000 1.90246 0.00000 FLUC PRESS> 0.00000 169.36049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59948186E-04 1.59948186E-04 E AT STEP 0 : -400.78401 -400.78401 CORR. COEFFICIENT : 0.40272765 0.40272765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.40346 251.26498 -654.66844 304.31357 DYNA PROP> 21.55665 -400.87357 258.41544 2.52988 261.23513 DYNA INTERN> 72.71113 103.91507 0.00000 36.68193 48.30064 DYNA EXTERN> -153.62967 -491.64856 0.00000 -270.99897 0.00000 DYNA PRESS> 0.00000 -174.15676 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 -402.75734 236.16396 -638.92130 286.02434 DYNA PROP> 22.04926 -400.59931 243.90946 2.15803 662.97732 DYNA INTERN> 80.85087 122.13104 0.00000 38.06249 32.68747 DYNA EXTERN> -162.66300 -478.06113 0.00000 -271.92905 0.00000 DYNA PRESS> 0.00000 -441.98488 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 -403.21558 241.61921 -644.83479 292.63133 DYNA PROP> 21.26069 -400.69904 248.80403 2.51654 296.03193 DYNA INTERN> 77.81674 113.01737 0.00000 33.68648 42.62419 DYNA EXTERN> -156.46158 -486.38814 0.00000 -269.12985 0.00000 DYNA PRESS> 0.00000 -197.35462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.21558 241.61921 -644.83479 292.63133 DYNA PROP> 21.26069 -401.56340 248.80403 1.65217 296.03193 DYNA INTERN> 77.81674 113.01737 0.00000 33.68648 42.62419 DYNA EXTERN> -156.46158 -486.38814 0.00000 -269.12985 0.00000 DYNA PRESS> 0.00000 -197.35462 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 -402.23993 227.48718 -629.72711 275.51566 DYNA PROP> 22.53220 -400.65987 235.44748 1.58007 349.33724 DYNA INTERN> 96.40133 119.04240 0.00000 37.33505 33.25246 DYNA EXTERN> -151.74954 -497.05681 0.00000 -266.95199 0.00000 DYNA PRESS> 0.00000 -232.89149 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 -402.70120 230.19410 -632.89530 278.79409 DYNA PROP> 21.38429 -400.72152 237.66225 1.97967 166.12905 DYNA INTERN> 78.90555 114.91856 0.00000 36.68977 41.08587 DYNA EXTERN> -141.37339 -491.73476 0.00000 -271.38689 0.00000 DYNA PRESS> 0.00000 -110.75270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.70120 230.19410 -632.89530 278.79409 DYNA PROP> 21.38429 -399.35715 237.66225 3.34405 166.12905 DYNA INTERN> 78.90555 114.91856 0.00000 36.68977 41.08587 DYNA EXTERN> -141.37339 -491.73476 0.00000 -271.38689 0.00000 DYNA PRESS> 0.00000 -110.75270 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 -403.21130 245.53769 -648.74899 297.37710 DYNA PROP> 20.87698 -400.67803 252.28188 2.53327 140.75439 DYNA INTERN> 81.10406 104.77027 0.00000 34.24657 41.58404 DYNA EXTERN> -157.94456 -481.04997 0.00000 -271.45940 0.00000 DYNA PRESS> 0.00000 -93.83626 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 -403.63006 259.79028 -663.42034 314.63879 DYNA PROP> 20.45884 -400.44442 266.13466 3.18564 -98.27652 DYNA INTERN> 78.04828 109.14395 0.00000 32.68156 33.62030 DYNA EXTERN> -159.85060 -487.08044 0.00000 -269.98340 0.00000 DYNA PRESS> 0.00000 65.51768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.63006 259.79028 -663.42034 314.63879 DYNA PROP> 20.45884 -399.32629 266.13466 4.30377 -98.27652 DYNA INTERN> 78.04828 109.14395 0.00000 32.68156 33.62030 DYNA EXTERN> -159.85060 -487.08044 0.00000 -269.98340 0.00000 DYNA PRESS> 0.00000 65.51768 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 -402.99772 241.16398 -644.16170 292.07999 DYNA PROP> 20.94294 -400.56079 248.06526 2.43693 420.95359 DYNA INTERN> 84.73572 110.12638 0.00000 32.63027 41.04311 DYNA EXTERN> -170.22398 -470.14123 0.00000 -272.33197 0.00000 DYNA PRESS> 0.00000 -280.63573 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 -403.37966 256.38056 -659.76022 310.50918 DYNA PROP> 20.42975 -400.44774 262.91937 2.93192 709.18649 DYNA INTERN> 75.77457 104.76614 0.00000 25.96817 40.68097 DYNA EXTERN> -148.11717 -492.99347 0.00000 -265.83943 0.00000 DYNA PRESS> 0.00000 -472.79099 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> 236800 473.60000 -403.37966 256.38056 -659.76022 310.50918 DYNA PROP> 20.42975 -402.17243 262.91937 1.20723 709.18649 DYNA INTERN> 75.77457 104.76614 0.00000 25.96817 40.68097 DYNA EXTERN> -148.11717 -492.99347 0.00000 -265.83943 0.00000 DYNA PRESS> 0.00000 -472.79099 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 -402.59567 247.51323 -650.10890 299.76973 DYNA PROP> 21.77573 -400.42141 254.94171 2.17426 328.45395 DYNA INTERN> 82.18265 104.35158 0.00000 30.54917 48.32042 DYNA EXTERN> -166.61517 -482.64294 0.00000 -266.25461 0.00000 DYNA PRESS> 0.00000 -218.96930 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 -402.92098 245.69908 -648.62006 297.57257 DYNA PROP> 21.28646 -400.53907 253.02430 2.38191 276.97189 DYNA INTERN> 82.20861 105.68223 0.00000 38.28634 36.71955 DYNA EXTERN> -165.25228 -476.77101 0.00000 -269.49351 0.00000 DYNA PRESS> 0.00000 -184.64793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.96386 244.63851 -647.60237 296.28809 AVER PROP> 21.43094 -400.56661 251.82820 2.39725 252.96277 AVER INTERN> 81.68458 110.69512 0.00000 34.57039 37.23101 AVER EXTERN> -158.21118 -483.58031 0.00000 -269.99198 0.00000 AVER PRESS> 0.00000 -168.64185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 474.00000 0.38061 8.05272 8.28546 9.75286 FLUC PROP> 0.60963 0.11020 7.82790 0.39874 256.23094 FLUC INTERN> 5.93394 6.84854 0.00000 4.57984 4.42511 FLUC EXTERN> 7.08839 6.71082 0.00000 2.22818 0.00000 FLUC PRESS> 0.00000 170.82062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.97923412E-04 1.97923412E-04 E AT STEP 0 : -400.66567 -400.66567 CORR. COEFFICIENT : 0.51846628 0.51846628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92098 245.69908 -648.62006 297.57257 DYNA PROP> 21.28646 -397.62185 253.02430 5.29913 276.97189 DYNA INTERN> 82.20861 105.68223 0.00000 38.28634 36.71955 DYNA EXTERN> -165.25228 -476.77101 0.00000 -269.49351 0.00000 DYNA PRESS> 0.00000 -184.64793 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 -402.55767 249.02724 -651.58491 301.60338 DYNA PROP> 22.25703 -400.52801 256.60380 2.02966 199.86897 DYNA INTERN> 83.38850 119.96205 0.00000 29.84029 36.95676 DYNA EXTERN> -170.78766 -482.50683 0.00000 -268.43803 0.00000 DYNA PRESS> 0.00000 -133.24598 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 -402.96588 236.47971 -639.44559 286.40675 DYNA PROP> 21.57993 -400.61331 243.79737 2.35257 69.92959 DYNA INTERN> 75.14596 118.69825 0.00000 34.95954 41.57156 DYNA EXTERN> -159.09438 -477.91737 0.00000 -272.80916 0.00000 DYNA PRESS> 0.00000 -46.61973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.96588 236.47971 -639.44559 286.40675 DYNA PROP> 21.57993 -399.16116 243.79737 3.80472 69.92959 DYNA INTERN> 75.14596 118.69825 0.00000 34.95954 41.57156 DYNA EXTERN> -159.09438 -477.91737 0.00000 -272.80916 0.00000 DYNA PRESS> 0.00000 -46.61973 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 -402.94778 235.41754 -638.36532 285.12032 DYNA PROP> 21.64951 -400.64009 242.58650 2.30769 156.27538 DYNA INTERN> 88.91112 111.78669 0.00000 44.67108 35.19359 DYNA EXTERN> -158.00811 -491.93261 0.00000 -268.98707 0.00000 DYNA PRESS> 0.00000 -104.18358 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 -403.47857 254.92679 -658.40536 308.74849 DYNA PROP> 20.57976 -400.54369 261.48061 2.93488 261.73578 DYNA INTERN> 75.69641 108.68992 0.00000 39.62485 31.56387 DYNA EXTERN> -150.90835 -491.79822 0.00000 -271.27384 0.00000 DYNA PRESS> 0.00000 -174.49052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47857 254.92679 -658.40536 308.74849 DYNA PROP> 20.57976 -401.43076 261.48061 2.04781 261.73578 DYNA INTERN> 75.69641 108.68992 0.00000 39.62485 31.56387 DYNA EXTERN> -150.90835 -491.79822 0.00000 -271.27384 0.00000 DYNA PRESS> 0.00000 -174.49052 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 -403.13384 261.09893 -664.23278 316.22373 DYNA PROP> 21.82701 -400.54767 268.19556 2.58617 296.39221 DYNA INTERN> 78.62658 103.20558 0.00000 36.70468 30.48494 DYNA EXTERN> -154.21332 -488.93810 0.00000 -270.10313 0.00000 DYNA PRESS> 0.00000 -197.59481 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 -402.66504 243.37428 -646.03932 294.75694 DYNA PROP> 22.19875 -400.62064 250.99423 2.04441 545.39206 DYNA INTERN> 92.90724 105.81161 0.00000 37.26594 38.05035 DYNA EXTERN> -165.56266 -481.87950 0.00000 -272.63230 0.00000 DYNA PRESS> 0.00000 -363.59471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.66504 243.37428 -646.03932 294.75694 DYNA PROP> 22.19875 -398.89722 250.99423 3.76782 545.39206 DYNA INTERN> 92.90724 105.81161 0.00000 37.26594 38.05035 DYNA EXTERN> -165.56266 -481.87950 0.00000 -272.63230 0.00000 DYNA PRESS> 0.00000 -363.59471 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 -403.52728 263.83227 -667.35955 319.53415 DYNA PROP> 20.61347 -400.54567 270.51013 2.98161 271.87878 DYNA INTERN> 80.54578 93.19138 0.00000 40.38946 33.99943 DYNA EXTERN> -159.04450 -484.19102 0.00000 -272.25010 0.00000 DYNA PRESS> 0.00000 -181.25252 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 -402.73355 239.53313 -642.26669 290.10483 DYNA PROP> 22.10174 -400.48267 247.02114 2.25088 170.72430 DYNA INTERN> 85.55119 111.70866 0.00000 30.31528 35.49914 DYNA EXTERN> -150.17666 -487.96146 0.00000 -267.20284 0.00000 DYNA PRESS> 0.00000 -113.81620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.73355 239.53313 -642.26669 290.10483 DYNA PROP> 22.10174 -397.49951 247.02114 5.23404 170.72430 DYNA INTERN> 85.55119 111.70866 0.00000 30.31528 35.49914 DYNA EXTERN> -150.17666 -487.96146 0.00000 -267.20284 0.00000 DYNA PRESS> 0.00000 -113.81620 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 -403.13118 246.24546 -649.37664 298.23430 DYNA PROP> 21.38999 -400.36914 253.35718 2.76203 727.69796 DYNA INTERN> 95.75133 95.51383 0.00000 37.41104 33.34416 DYNA EXTERN> -162.20951 -482.22807 0.00000 -266.95942 0.00000 DYNA PRESS> 0.00000 -485.13197 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 -402.82691 247.88669 -650.71360 300.22204 DYNA PROP> 21.57406 -400.62201 255.23374 2.20490 307.49900 DYNA INTERN> 89.78063 101.24118 0.00000 31.77530 33.86376 DYNA EXTERN> -155.40118 -484.01009 0.00000 -267.96320 0.00000 DYNA PRESS> 0.00000 -204.99933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.97114 246.34860 -649.31975 298.35922 AVER PROP> 21.45291 -400.57006 253.55433 2.40109 241.78710 AVER INTERN> 83.48293 107.96375 0.00000 34.98128 36.69014 AVER EXTERN> -158.25218 -484.18405 0.00000 -270.00162 0.00000 AVER PRESS> 0.00000 -161.19140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 476.00000 0.36944 8.31772 8.54803 10.07381 FLUC PROP> 0.59113 0.08650 8.09388 0.39471 249.54639 FLUC INTERN> 6.46198 7.46545 0.00000 4.26900 4.01067 FLUC EXTERN> 6.65887 6.58909 0.00000 2.08048 0.00000 FLUC PRESS> 0.00000 166.36426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28468951E-04 1.28468951E-04 E AT STEP 0 : -400.63435 -400.63435 CORR. COEFFICIENT : 0.42872490 0.42872490 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.82691 247.88669 -650.71360 300.22204 DYNA PROP> 21.57406 -399.86501 255.23374 2.96190 307.49900 DYNA INTERN> 89.78063 101.24118 0.00000 31.77530 33.86376 DYNA EXTERN> -155.40118 -484.01009 0.00000 -267.96320 0.00000 DYNA PRESS> 0.00000 -204.99933 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 -403.15031 243.65639 -646.80670 295.09861 DYNA PROP> 21.47281 -400.63253 250.68391 2.51778 330.71824 DYNA INTERN> 84.60085 114.58428 0.00000 31.06326 31.95115 DYNA EXTERN> -150.42300 -488.29838 0.00000 -270.28486 0.00000 DYNA PRESS> 0.00000 -220.47882 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 -402.48432 232.08569 -634.57001 281.08504 DYNA PROP> 22.00495 -400.70349 239.55334 1.78083 364.84428 DYNA INTERN> 84.10259 126.47177 0.00000 32.07379 35.25510 DYNA EXTERN> -159.03259 -483.85332 0.00000 -269.58734 0.00000 DYNA PRESS> 0.00000 -243.22952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48432 232.08569 -634.57001 281.08504 DYNA PROP> 22.00495 -399.12981 239.55334 3.35451 364.84428 DYNA INTERN> 84.10259 126.47177 0.00000 32.07379 35.25510 DYNA EXTERN> -159.03259 -483.85332 0.00000 -269.58734 0.00000 DYNA PRESS> 0.00000 -243.22952 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 -402.25677 235.51138 -637.76815 285.23397 DYNA PROP> 22.52898 -400.87198 243.33823 1.38479 812.43268 DYNA INTERN> 97.34842 106.03862 0.00000 32.30276 36.45415 DYNA EXTERN> -161.05871 -473.96982 0.00000 -274.88357 0.00000 DYNA PRESS> 0.00000 -541.62179 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 -403.06406 248.85457 -651.91863 301.39427 DYNA PROP> 21.24108 -400.74563 255.76591 2.31843 -143.32099 DYNA INTERN> 80.12393 106.98398 0.00000 29.80950 32.32971 DYNA EXTERN> -154.81511 -473.62262 0.00000 -272.72801 0.00000 DYNA PRESS> 0.00000 95.54733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.06406 248.85457 -651.91863 301.39427 DYNA PROP> 21.24108 -399.08274 255.76591 3.98132 -143.32099 DYNA INTERN> 80.12393 106.98398 0.00000 29.80950 32.32971 DYNA EXTERN> -154.81511 -473.62262 0.00000 -272.72801 0.00000 DYNA PRESS> 0.00000 95.54733 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 -402.87888 252.61059 -655.48947 305.94328 DYNA PROP> 21.24099 -400.76165 259.47715 2.11723 236.38500 DYNA INTERN> 81.40358 104.95265 0.00000 33.06630 40.68798 DYNA EXTERN> -167.24794 -475.91111 0.00000 -272.44093 0.00000 DYNA PRESS> 0.00000 -157.59000 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 -402.62471 247.13377 -649.75848 299.31016 DYNA PROP> 21.33481 -400.52834 254.17306 2.09637 -33.50613 DYNA INTERN> 77.81594 117.18782 0.00000 33.99905 36.63642 DYNA EXTERN> -157.88317 -487.70361 0.00000 -269.81093 0.00000 DYNA PRESS> 0.00000 22.33742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.62471 247.13377 -649.75848 299.31016 DYNA PROP> 21.33481 -399.56186 254.17306 3.06285 -33.50613 DYNA INTERN> 77.81594 117.18782 0.00000 33.99905 36.63642 DYNA EXTERN> -157.88317 -487.70361 0.00000 -269.81093 0.00000 DYNA PRESS> 0.00000 22.33742 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 -402.68884 250.28479 -652.97363 303.12644 DYNA PROP> 21.25962 -400.73476 257.45551 1.95408 148.32815 DYNA INTERN> 76.71985 114.74924 0.00000 37.31924 31.20532 DYNA EXTERN> -168.30151 -471.04623 0.00000 -273.61954 0.00000 DYNA PRESS> 0.00000 -98.88543 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 -403.45614 249.68150 -653.13764 302.39578 DYNA PROP> 20.00021 -400.71751 255.95118 2.73863 551.95017 DYNA INTERN> 72.80400 104.72828 0.00000 37.61747 32.74681 DYNA EXTERN> -155.26714 -472.01538 0.00000 -273.75167 0.00000 DYNA PRESS> 0.00000 -367.96678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.45614 249.68150 -653.13764 302.39578 DYNA PROP> 20.00021 -403.10263 255.95118 0.35350 551.95017 DYNA INTERN> 72.80400 104.72828 0.00000 37.61747 32.74681 DYNA EXTERN> -155.26714 -472.01538 0.00000 -273.75167 0.00000 DYNA PRESS> 0.00000 -367.96678 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 -402.82712 249.08977 -651.91689 301.67911 DYNA PROP> 20.84990 -400.65484 255.84737 2.17228 267.68981 DYNA INTERN> 77.84695 103.32119 0.00000 43.97294 39.15145 DYNA EXTERN> -153.49728 -491.04912 0.00000 -271.66301 0.00000 DYNA PRESS> 0.00000 -178.45987 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 -403.06548 248.02144 -651.08692 300.38524 DYNA PROP> 21.04732 -400.74064 254.66980 2.32485 386.81335 DYNA INTERN> 84.32297 99.70315 0.00000 40.61522 30.47014 DYNA EXTERN> -165.78825 -466.20143 0.00000 -274.20872 0.00000 DYNA PRESS> 0.00000 -257.87557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.97500 246.28674 -649.26174 298.28429 AVER PROP> 21.13384 -400.68673 253.15222 2.28827 258.19597 AVER INTERN> 81.42489 108.99212 0.00000 35.48402 36.67814 AVER EXTERN> -159.92555 -480.04697 0.00000 -271.86838 0.00000 AVER PRESS> 0.00000 -172.13065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 478.00000 0.39795 8.29977 8.55891 10.05207 FLUC PROP> 0.69703 0.08161 8.06719 0.42823 277.50651 FLUC INTERN> 6.72523 6.98170 0.00000 3.70831 4.34210 FLUC EXTERN> 6.14223 6.37888 0.00000 1.91811 0.00000 FLUC PRESS> 0.00000 185.00434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.71543970E-06 3.71543970E-06 E AT STEP 0 : -400.68859 -400.68859 CORR. COEFFICIENT : 1.31419405E-02 1.31419405E-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> 239000 478.00000 -403.06548 248.02144 -651.08692 300.38524 DYNA PROP> 21.04732 -401.94032 254.66980 1.12516 386.81335 DYNA INTERN> 84.32297 99.70315 0.00000 40.61522 30.47014 DYNA EXTERN> -165.78825 -466.20143 0.00000 -274.20872 0.00000 DYNA PRESS> 0.00000 -257.87557 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 -402.75130 258.53091 -661.28222 313.11353 DYNA PROP> 21.30033 -400.60559 265.41926 2.14571 62.62318 DYNA INTERN> 70.65586 114.48470 0.00000 40.54601 37.52656 DYNA EXTERN> -163.70230 -492.33063 0.00000 -268.46242 0.00000 DYNA PRESS> 0.00000 -41.74879 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 -403.16904 255.72822 -658.89726 309.71912 DYNA PROP> 20.19233 -400.68639 262.11494 2.48265 -26.06657 DYNA INTERN> 78.79757 95.64701 0.00000 42.29068 35.80613 DYNA EXTERN> -160.88877 -478.42703 0.00000 -272.12287 0.00000 DYNA PRESS> 0.00000 17.37771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16904 255.72822 -658.89726 309.71912 DYNA PROP> 20.19233 -403.74535 262.11494 -0.57630 -26.06657 DYNA INTERN> 78.79757 95.64701 0.00000 42.29068 35.80613 DYNA EXTERN> -160.88877 -478.42703 0.00000 -272.12287 0.00000 DYNA PRESS> 0.00000 17.37771 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 -403.08268 247.65007 -650.73275 299.93546 DYNA PROP> 20.49849 -400.74252 254.42889 2.34016 192.44792 DYNA INTERN> 75.61734 108.18190 0.00000 29.52725 42.32431 DYNA EXTERN> -148.90572 -483.48789 0.00000 -273.98995 0.00000 DYNA PRESS> 0.00000 -128.29862 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 -403.52140 249.51286 -653.03426 302.19154 DYNA PROP> 20.09822 -400.71820 255.93396 2.80320 298.55237 DYNA INTERN> 77.49797 108.31300 0.00000 43.00193 30.18888 DYNA EXTERN> -150.34464 -489.55979 0.00000 -272.13160 0.00000 DYNA PRESS> 0.00000 -199.03491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.52140 249.51286 -653.03426 302.19154 DYNA PROP> 20.09822 -399.68374 255.93396 3.83765 298.55237 DYNA INTERN> 77.49797 108.31300 0.00000 43.00193 30.18888 DYNA EXTERN> -150.34464 -489.55979 0.00000 -272.13160 0.00000 DYNA PRESS> 0.00000 -199.03491 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 -402.71568 247.45662 -650.17230 299.70117 DYNA PROP> 21.31526 -400.86247 254.75799 1.85321 626.77280 DYNA INTERN> 81.78796 125.24047 0.00000 28.68275 27.28720 DYNA EXTERN> -161.46250 -475.84043 0.00000 -275.86775 0.00000 DYNA PRESS> 0.00000 -417.84854 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 -403.53471 243.84941 -647.38412 295.33238 DYNA PROP> 19.77124 -400.76466 250.12651 2.77005 358.98261 DYNA INTERN> 74.37907 122.00178 0.00000 32.29354 30.67791 DYNA EXTERN> -156.56083 -474.82783 0.00000 -275.34776 0.00000 DYNA PRESS> 0.00000 -239.32174 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> 239600 479.20000 -403.53471 243.84941 -647.38412 295.33238 DYNA PROP> 19.77124 -401.50144 250.12651 2.03327 358.98261 DYNA INTERN> 74.37907 122.00178 0.00000 32.29354 30.67791 DYNA EXTERN> -156.56083 -474.82783 0.00000 -275.34776 0.00000 DYNA PRESS> 0.00000 -239.32174 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 -402.31766 232.16129 -634.47895 281.17659 DYNA PROP> 21.62918 -400.67976 239.38901 1.63790 89.79170 DYNA INTERN> 83.14151 115.26506 0.00000 35.72274 35.46476 DYNA EXTERN> -156.65265 -472.80258 0.00000 -274.61780 0.00000 DYNA PRESS> 0.00000 -59.86113 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 -402.80457 236.06525 -638.86982 285.90478 DYNA PROP> 20.35903 -400.47545 242.59944 2.32912 -93.71611 DYNA INTERN> 72.79025 114.34868 0.00000 35.89701 44.42030 DYNA EXTERN> -149.16072 -486.28033 0.00000 -270.88501 0.00000 DYNA PRESS> 0.00000 62.47741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.80457 236.06525 -638.86982 285.90478 DYNA PROP> 20.35903 -402.54704 242.59944 0.25753 -93.71611 DYNA INTERN> 72.79025 114.34868 0.00000 35.89701 44.42030 DYNA EXTERN> -149.16072 -486.28033 0.00000 -270.88501 0.00000 DYNA PRESS> 0.00000 62.47741 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 -401.89260 240.05047 -641.94308 290.73139 DYNA PROP> 21.79502 -400.55121 247.38230 1.34140 -185.54716 DYNA INTERN> 82.15684 113.48846 0.00000 35.96101 38.43321 DYNA EXTERN> -159.68220 -480.26996 0.00000 -272.03043 0.00000 DYNA PRESS> 0.00000 123.69811 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 -402.49703 247.68495 -650.18198 299.97770 DYNA PROP> 20.87171 -400.48082 254.31743 2.01621 401.06816 DYNA INTERN> 78.44737 108.12051 0.00000 39.22796 39.39798 DYNA EXTERN> -161.44082 -482.56159 0.00000 -271.37338 0.00000 DYNA PRESS> 0.00000 -267.37877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.89595 246.21821 -649.11416 298.20130 AVER PROP> 20.74259 -400.64696 252.96485 2.24899 248.60564 AVER INTERN> 79.21958 109.97619 0.00000 36.78183 35.56946 AVER EXTERN> -156.51704 -481.12325 0.00000 -273.02092 0.00000 AVER PRESS> 0.00000 -165.73709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 480.00000 0.36115 8.40668 8.60719 10.18155 FLUC PROP> 0.60972 0.12757 8.21497 0.35511 251.29826 FLUC INTERN> 6.14373 6.81098 0.00000 4.27865 4.13082 FLUC EXTERN> 5.88408 6.95901 0.00000 2.12688 0.00000 FLUC PRESS> 0.00000 167.53218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.38039953E-04 2.38039953E-04 E AT STEP 0 : -400.76610 -400.76610 CORR. COEFFICIENT : 0.53863591 0.53863591 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49703 247.68495 -650.18198 299.97770 DYNA PROP> 20.87171 -400.49681 254.31743 2.00022 401.06816 DYNA INTERN> 78.44737 108.12051 0.00000 39.22796 39.39798 DYNA EXTERN> -161.44082 -482.56159 0.00000 -271.37338 0.00000 DYNA PRESS> 0.00000 -267.37877 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 -402.94662 248.41932 -651.36593 300.86711 DYNA PROP> 20.02942 -400.37452 254.76050 2.57209 432.07889 DYNA INTERN> 74.42165 104.43781 0.00000 33.05195 36.43102 DYNA EXTERN> -153.18927 -475.62824 0.00000 -270.89085 0.00000 DYNA PRESS> 0.00000 -288.05259 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 -402.89461 248.69998 -651.59459 301.20704 DYNA PROP> 20.67133 -400.73342 255.49576 2.16119 639.56226 DYNA INTERN> 87.21168 107.96358 0.00000 32.22890 31.90959 DYNA EXTERN> -157.47444 -479.99224 0.00000 -273.44166 0.00000 DYNA PRESS> 0.00000 -426.37484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.89461 248.69998 -651.59459 301.20704 DYNA PROP> 20.67133 -401.19562 255.49576 1.69898 639.56226 DYNA INTERN> 87.21168 107.96358 0.00000 32.22890 31.90959 DYNA EXTERN> -157.47444 -479.99224 0.00000 -273.44166 0.00000 DYNA PRESS> 0.00000 -426.37484 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 -403.07485 251.86840 -654.94325 305.04439 DYNA PROP> 20.26949 -400.68363 258.42581 2.39122 -236.05133 DYNA INTERN> 60.85915 106.97818 0.00000 40.57983 38.66307 DYNA EXTERN> -141.47063 -486.76197 0.00000 -273.79087 0.00000 DYNA PRESS> 0.00000 157.36756 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 -403.56543 252.74885 -656.31428 306.11072 DYNA PROP> 19.80167 -400.85541 259.11038 2.71002 248.48521 DYNA INTERN> 68.32019 110.35803 0.00000 48.38305 38.60963 DYNA EXTERN> -160.74091 -483.66233 0.00000 -277.58194 0.00000 DYNA PRESS> 0.00000 -165.65681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56543 252.74885 -656.31428 306.11072 DYNA PROP> 19.80167 -402.32228 259.11038 1.24315 248.48521 DYNA INTERN> 68.32019 110.35803 0.00000 48.38305 38.60963 DYNA EXTERN> -160.74091 -483.66233 0.00000 -277.58194 0.00000 DYNA PRESS> 0.00000 -165.65681 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 -403.10727 244.46415 -647.57142 296.07691 DYNA PROP> 20.72311 -400.74027 251.09786 2.36700 500.24149 DYNA INTERN> 77.06796 104.65372 0.00000 43.79206 33.44663 DYNA EXTERN> -156.36967 -473.08005 0.00000 -277.08206 0.00000 DYNA PRESS> 0.00000 -333.49433 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 -403.09454 257.19817 -660.29271 311.49941 DYNA PROP> 20.32168 -400.65263 263.67709 2.44192 256.66145 DYNA INTERN> 85.39567 97.44232 0.00000 40.31198 30.73013 DYNA EXTERN> -163.88638 -477.35334 0.00000 -272.93309 0.00000 DYNA PRESS> 0.00000 -171.10764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.09454 257.19817 -660.29271 311.49941 DYNA PROP> 20.32168 -399.83752 263.67709 3.25702 256.66145 DYNA INTERN> 85.39567 97.44232 0.00000 40.31198 30.73013 DYNA EXTERN> -163.88638 -477.35334 0.00000 -272.93309 0.00000 DYNA PRESS> 0.00000 -171.10764 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 -403.20684 253.66528 -656.87212 307.22064 DYNA PROP> 19.84792 -400.49999 260.03254 2.70685 265.10207 DYNA INTERN> 74.37794 116.17937 0.00000 37.27590 38.24042 DYNA EXTERN> -165.72924 -485.55497 0.00000 -271.66154 0.00000 DYNA PRESS> 0.00000 -176.73471 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 -402.61362 261.80048 -664.41410 317.07339 DYNA PROP> 20.35764 -400.37273 268.55501 2.24089 -181.76133 DYNA INTERN> 69.93334 112.21645 0.00000 33.82246 38.81651 DYNA EXTERN> -163.83094 -490.02225 0.00000 -265.34967 0.00000 DYNA PRESS> 0.00000 121.17422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.61362 261.80048 -664.41410 317.07339 DYNA PROP> 20.35764 -400.37164 268.55501 2.24198 -181.76133 DYNA INTERN> 69.93334 112.21645 0.00000 33.82246 38.81651 DYNA EXTERN> -163.83094 -490.02225 0.00000 -265.34967 0.00000 DYNA PRESS> 0.00000 121.17422 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 -402.76529 242.16051 -644.92580 293.28692 DYNA PROP> 20.13860 -400.36773 248.68040 2.39755 46.65129 DYNA INTERN> 77.51789 112.18349 0.00000 33.13777 44.27012 DYNA EXTERN> -150.46017 -494.34590 0.00000 -267.22901 0.00000 DYNA PRESS> 0.00000 -31.10086 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 -402.85568 250.49277 -653.34845 303.37833 DYNA PROP> 20.40124 -400.47745 257.18096 2.37823 296.57748 DYNA INTERN> 82.00203 100.40019 0.00000 38.46512 35.19301 DYNA EXTERN> -154.84518 -483.72914 0.00000 -270.83449 0.00000 DYNA PRESS> 0.00000 -197.71832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.85530 245.99476 -648.85006 297.93068 AVER PROP> 20.66896 -400.61465 252.71608 2.24065 252.56180 AVER INTERN> 78.21524 106.52054 0.00000 38.71141 37.30406 AVER EXTERN> -155.02857 -482.55444 0.00000 -272.01830 0.00000 AVER PRESS> 0.00000 -168.37453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 482.00000 0.35004 9.30433 9.44563 11.26872 FLUC PROP> 0.52470 0.17809 9.14564 0.32750 314.57263 FLUC INTERN> 6.34631 7.39670 0.00000 4.80006 4.27677 FLUC EXTERN> 6.72057 6.25489 0.00000 3.50711 0.00000 FLUC PRESS> 0.00000 209.71509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.22540394E-04 2.22540394E-04 E AT STEP 0 : -400.72603 -400.72603 CORR. COEFFICIENT : 0.36072614 0.36072614 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.85568 250.49277 -653.34845 303.37833 DYNA PROP> 20.40124 -400.50967 257.18096 2.34601 296.57748 DYNA INTERN> 82.00203 100.40019 0.00000 38.46512 35.19301 DYNA EXTERN> -154.84518 -483.72914 0.00000 -270.83449 0.00000 DYNA PRESS> 0.00000 -197.71832 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 -402.59222 249.94947 -652.54169 302.72032 DYNA PROP> 21.13522 -400.57633 256.84347 2.01588 189.37127 DYNA INTERN> 72.14951 107.54494 0.00000 42.15965 37.28535 DYNA EXTERN> -162.85568 -473.64951 0.00000 -275.17595 0.00000 DYNA PRESS> 0.00000 -126.24752 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 -403.34578 250.52768 -653.87346 303.42061 DYNA PROP> 19.71643 -400.34691 256.62576 2.99888 779.93362 DYNA INTERN> 81.60018 99.11429 0.00000 34.89224 35.41002 DYNA EXTERN> -162.62291 -470.13001 0.00000 -272.13727 0.00000 DYNA PRESS> 0.00000 -519.95574 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> 241200 482.40000 -403.34578 250.52768 -653.87346 303.42061 DYNA PROP> 19.71643 -400.77764 256.62576 2.56814 779.93362 DYNA INTERN> 81.60018 99.11429 0.00000 34.89224 35.41002 DYNA EXTERN> -162.62291 -470.13001 0.00000 -272.13727 0.00000 DYNA PRESS> 0.00000 -519.95574 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 -402.53891 237.15483 -639.69374 287.22441 DYNA PROP> 21.75971 -400.58790 244.33732 1.95101 -237.69758 DYNA INTERN> 76.80980 103.09020 0.00000 41.39087 33.76005 DYNA EXTERN> -139.15074 -486.38408 0.00000 -269.20984 0.00000 DYNA PRESS> 0.00000 158.46505 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 -403.03775 242.69457 -645.73232 293.93372 DYNA PROP> 21.18135 -400.77477 249.66796 2.26299 -308.50095 DYNA INTERN> 80.84018 104.91459 0.00000 39.48300 30.36314 DYNA EXTERN> -162.48334 -461.53281 0.00000 -277.31709 0.00000 DYNA PRESS> 0.00000 205.66730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.03775 242.69457 -645.73232 293.93372 DYNA PROP> 21.18135 -400.56925 249.66796 2.46850 -308.50095 DYNA INTERN> 80.84018 104.91459 0.00000 39.48300 30.36314 DYNA EXTERN> -162.48334 -461.53281 0.00000 -277.31709 0.00000 DYNA PRESS> 0.00000 205.66730 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 -402.82057 254.36812 -657.18869 308.07187 DYNA PROP> 21.55804 -400.82941 261.50092 1.99117 -230.45392 DYNA INTERN> 78.29039 110.37999 0.00000 33.90470 30.74338 DYNA EXTERN> -154.01972 -480.75556 0.00000 -275.73188 0.00000 DYNA PRESS> 0.00000 153.63595 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 -403.56590 265.08411 -668.65001 321.05028 DYNA PROP> 20.36404 -400.78965 271.42553 2.77625 140.43617 DYNA INTERN> 81.41692 98.15061 0.00000 28.01408 24.03402 DYNA EXTERN> -149.51226 -476.40783 0.00000 -274.34557 0.00000 DYNA PRESS> 0.00000 -93.62411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56590 265.08411 -668.65001 321.05028 DYNA PROP> 20.36404 -402.47805 271.42553 1.08786 140.43617 DYNA INTERN> 81.41692 98.15061 0.00000 28.01408 24.03402 DYNA EXTERN> -149.51226 -476.40783 0.00000 -274.34557 0.00000 DYNA PRESS> 0.00000 -93.62411 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 -403.09728 251.82610 -654.92338 304.99317 DYNA PROP> 20.65970 -400.65162 258.41371 2.44566 146.58713 DYNA INTERN> 73.81064 96.33265 0.00000 34.15343 41.04203 DYNA EXTERN> -148.95101 -477.09444 0.00000 -274.21669 0.00000 DYNA PRESS> 0.00000 -97.72475 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 -402.83872 244.02465 -646.86337 295.54462 DYNA PROP> 20.96612 -400.59981 250.80330 2.23891 824.93992 DYNA INTERN> 81.56547 103.55878 0.00000 37.03662 39.84768 DYNA EXTERN> -153.93324 -478.45335 0.00000 -276.48531 0.00000 DYNA PRESS> 0.00000 -549.95994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.83872 244.02465 -646.86337 295.54462 DYNA PROP> 20.96612 -400.80996 250.80330 2.02876 824.93992 DYNA INTERN> 81.56547 103.55878 0.00000 37.03662 39.84768 DYNA EXTERN> -153.93324 -478.45335 0.00000 -276.48531 0.00000 DYNA PRESS> 0.00000 -549.95994 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 -402.61948 231.44603 -634.06550 280.31032 DYNA PROP> 21.32463 -400.60110 238.35274 2.01838 66.93323 DYNA INTERN> 77.78293 103.18929 0.00000 46.19281 37.61543 DYNA EXTERN> -148.22237 -475.59205 0.00000 -275.03154 0.00000 DYNA PRESS> 0.00000 -44.62215 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 -403.12506 251.95817 -655.08323 305.15312 DYNA PROP> 20.48159 -400.53628 258.51084 2.58878 211.46155 DYNA INTERN> 77.58551 108.50145 0.00000 38.23071 33.26510 DYNA EXTERN> -161.43576 -478.42763 0.00000 -272.80262 0.00000 DYNA PRESS> 0.00000 -140.97436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.90797 244.94323 -647.85120 296.65713 AVER PROP> 20.90719 -400.64373 251.73264 2.26423 261.71047 AVER INTERN> 79.07680 108.22070 0.00000 36.45266 34.42077 AVER EXTERN> -154.58599 -476.50141 0.00000 -274.93472 0.00000 AVER PRESS> 0.00000 -174.47365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 484.00000 0.35023 8.76112 8.96171 10.61082 FLUC PROP> 0.57146 0.10642 8.59153 0.35945 269.14256 FLUC INTERN> 5.79023 6.80165 0.00000 4.57739 4.40131 FLUC EXTERN> 6.85067 6.86945 0.00000 2.11657 0.00000 FLUC PRESS> 0.00000 179.42837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16341646E-04 -1.16341646E-04 E AT STEP 0 : -400.58551 -400.58551 CORR. COEFFICIENT : -0.31559672 -0.31559672 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.12506 251.95817 -655.08323 305.15312 DYNA PROP> 20.48159 -397.93564 258.51084 5.18942 211.46155 DYNA INTERN> 77.58551 108.50145 0.00000 38.23071 33.26510 DYNA EXTERN> -161.43576 -478.42763 0.00000 -272.80262 0.00000 DYNA PRESS> 0.00000 -140.97436 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 -402.47534 243.53628 -646.01162 294.95315 DYNA PROP> 21.22449 -400.64424 250.51493 1.83110 251.66952 DYNA INTERN> 75.88275 103.78863 0.00000 37.46161 43.36369 DYNA EXTERN> -154.85429 -476.30290 0.00000 -275.35110 0.00000 DYNA PRESS> 0.00000 -167.77968 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 -402.31715 250.89337 -653.21052 303.86350 DYNA PROP> 21.03674 -400.44612 257.92437 1.87103 9.00542 DYNA INTERN> 78.41559 112.62386 0.00000 31.21147 34.95306 DYNA EXTERN> -155.55994 -483.64072 0.00000 -271.21383 0.00000 DYNA PRESS> 0.00000 -6.00361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31715 250.89337 -653.21052 303.86350 DYNA PROP> 21.03674 -400.98767 257.92437 1.32948 9.00542 DYNA INTERN> 78.41559 112.62386 0.00000 31.21147 34.95306 DYNA EXTERN> -155.55994 -483.64072 0.00000 -271.21383 0.00000 DYNA PRESS> 0.00000 -6.00361 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 -402.56122 249.16797 -651.72919 301.77383 DYNA PROP> 21.06228 -400.30425 255.97426 2.25697 49.20201 DYNA INTERN> 82.17235 100.87015 0.00000 37.25624 33.00435 DYNA EXTERN> -153.52612 -480.80214 0.00000 -270.70401 0.00000 DYNA PRESS> 0.00000 -32.80134 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 -402.13549 223.17607 -625.31156 270.29436 DYNA PROP> 21.92144 -400.46397 230.74635 1.67152 936.84923 DYNA INTERN> 92.77909 116.01207 0.00000 43.78651 38.19389 DYNA EXTERN> -171.22933 -471.75163 0.00000 -273.10216 0.00000 DYNA PRESS> 0.00000 -624.56615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.13549 223.17607 -625.31156 270.29436 DYNA PROP> 21.92144 -399.76407 230.74635 2.37143 936.84923 DYNA INTERN> 92.77909 116.01207 0.00000 43.78651 38.19389 DYNA EXTERN> -171.22933 -471.75163 0.00000 -273.10216 0.00000 DYNA PRESS> 0.00000 -624.56615 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 -402.63741 257.09663 -659.73404 311.37644 DYNA PROP> 20.90080 -400.40389 263.96434 2.23352 158.58528 DYNA INTERN> 76.91384 103.44187 0.00000 38.67853 31.77801 DYNA EXTERN> -155.61695 -488.49096 0.00000 -266.43839 0.00000 DYNA PRESS> 0.00000 -105.72352 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 -402.63332 251.66011 -654.29343 304.79213 DYNA PROP> 20.98350 -400.38862 258.42404 2.24470 -39.78023 DYNA INTERN> 76.98122 107.72248 0.00000 44.57664 35.41516 DYNA EXTERN> -163.81355 -487.13223 0.00000 -268.04315 0.00000 DYNA PRESS> 0.00000 26.52016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.63332 251.66011 -654.29343 304.79213 DYNA PROP> 20.98350 -399.72205 258.42404 2.91127 -39.78023 DYNA INTERN> 76.98122 107.72248 0.00000 44.57664 35.41516 DYNA EXTERN> -163.81355 -487.13223 0.00000 -268.04315 0.00000 DYNA PRESS> 0.00000 26.52016 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 -402.92493 250.71468 -653.63961 303.64709 DYNA PROP> 20.21896 -400.26428 257.28759 2.66066 275.53277 DYNA INTERN> 65.35903 102.35026 0.00000 39.71602 39.31819 DYNA EXTERN> -150.98414 -484.35399 0.00000 -265.04499 0.00000 DYNA PRESS> 0.00000 -183.68851 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 -402.80954 250.09568 -652.90522 302.89740 DYNA PROP> 21.38281 -400.31414 256.86645 2.49540 144.45121 DYNA INTERN> 83.30159 101.07644 0.00000 41.70587 32.63727 DYNA EXTERN> -158.15360 -484.80184 0.00000 -268.67094 0.00000 DYNA PRESS> 0.00000 -96.30081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.80954 250.09568 -652.90522 302.89740 DYNA PROP> 21.38281 -401.12546 256.86645 1.68408 144.45121 DYNA INTERN> 83.30159 101.07644 0.00000 41.70587 32.63727 DYNA EXTERN> -158.15360 -484.80184 0.00000 -268.67094 0.00000 DYNA PRESS> 0.00000 -96.30081 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 -402.61152 247.85920 -650.47072 300.18874 DYNA PROP> 21.21505 -400.48304 255.00952 2.12849 385.31815 DYNA INTERN> 86.03557 109.09339 0.00000 34.82619 29.63918 DYNA EXTERN> -161.52334 -475.94684 0.00000 -272.59487 0.00000 DYNA PRESS> 0.00000 -256.87877 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 -403.03515 244.35698 -647.39213 295.94711 DYNA PROP> 20.64917 -400.50218 251.04094 2.53298 191.72392 DYNA INTERN> 69.93544 116.40375 0.00000 36.39256 37.09643 DYNA EXTERN> -149.16098 -487.87857 0.00000 -270.18076 0.00000 DYNA PRESS> 0.00000 -127.81595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.71944 244.38268 -647.10212 295.97824 AVER PROP> 21.05180 -400.43619 251.23299 2.28325 255.41905 AVER INTERN> 80.54325 107.42416 0.00000 38.80536 35.33860 AVER EXTERN> -156.58151 -482.47424 0.00000 -270.15775 0.00000 AVER PRESS> 0.00000 -170.27937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 486.00000 0.33343 8.50501 8.70615 10.30064 FLUC PROP> 0.58444 0.10424 8.32830 0.35002 240.74383 FLUC INTERN> 5.87939 6.46783 0.00000 4.60005 4.02206 FLUC EXTERN> 6.10874 7.85201 0.00000 2.57109 0.00000 FLUC PRESS> 0.00000 160.49589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46784443E-04 1.46784443E-04 E AT STEP 0 : -400.50966 -400.50966 CORR. COEFFICIENT : 0.40649639 0.40649639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.03515 244.35698 -647.39213 295.94711 DYNA PROP> 20.64917 -398.14855 251.04094 4.88661 191.72392 DYNA INTERN> 69.93544 116.40375 0.00000 36.39256 37.09643 DYNA EXTERN> -149.16098 -487.87857 0.00000 -270.18076 0.00000 DYNA PRESS> 0.00000 -127.81595 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 -402.68591 243.55601 -646.24192 294.97704 DYNA PROP> 21.62765 -400.51827 250.62388 2.16764 584.00384 DYNA INTERN> 83.73094 104.92919 0.00000 36.66766 43.43045 DYNA EXTERN> -160.54543 -483.95379 0.00000 -270.50094 0.00000 DYNA PRESS> 0.00000 -389.33589 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 -402.47958 237.16915 -639.64873 287.24175 DYNA PROP> 21.51560 -400.44950 244.42323 2.03008 282.36536 DYNA INTERN> 85.01104 106.87531 0.00000 39.14523 33.59955 DYNA EXTERN> -147.36071 -488.66116 0.00000 -268.25799 0.00000 DYNA PRESS> 0.00000 -188.24357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47958 237.16915 -639.64873 287.24175 DYNA PROP> 21.51560 -398.07056 244.42323 4.40902 282.36536 DYNA INTERN> 85.01104 106.87531 0.00000 39.14523 33.59955 DYNA EXTERN> -147.36071 -488.66116 0.00000 -268.25799 0.00000 DYNA PRESS> 0.00000 -188.24357 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 -403.14196 245.71426 -648.85621 297.59095 DYNA PROP> 21.11146 -400.42675 252.42389 2.71521 408.46750 DYNA INTERN> 85.62694 104.42062 0.00000 33.50890 37.42272 DYNA EXTERN> -157.27081 -481.41670 0.00000 -271.14789 0.00000 DYNA PRESS> 0.00000 -272.31167 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 -402.42359 232.36052 -634.78411 281.41788 DYNA PROP> 22.03986 -400.42164 239.49687 2.00195 223.99621 DYNA INTERN> 88.42686 113.22962 0.00000 35.94501 38.98708 DYNA EXTERN> -146.58069 -498.51656 0.00000 -266.27543 0.00000 DYNA PRESS> 0.00000 -149.33081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.42359 232.36052 -634.78411 281.41788 DYNA PROP> 22.03986 -399.57793 239.49687 2.84567 223.99621 DYNA INTERN> 88.42686 113.22962 0.00000 35.94501 38.98708 DYNA EXTERN> -146.58069 -498.51656 0.00000 -266.27543 0.00000 DYNA PRESS> 0.00000 -149.33081 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 -402.25083 227.64279 -629.89361 275.70412 DYNA PROP> 21.89257 -400.40643 235.06590 1.84440 527.44407 DYNA INTERN> 88.08385 112.00473 0.00000 42.13266 45.98505 DYNA EXTERN> -164.92468 -485.17029 0.00000 -268.00492 0.00000 DYNA PRESS> 0.00000 -351.62938 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 -402.57609 248.97646 -651.55254 301.54189 DYNA PROP> 21.61878 -400.37206 255.99517 2.20403 -191.27441 DYNA INTERN> 77.61712 113.28446 0.00000 32.18890 34.13858 DYNA EXTERN> -154.64713 -485.56851 0.00000 -268.56597 0.00000 DYNA PRESS> 0.00000 127.51627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.57609 248.97646 -651.55254 301.54189 DYNA PROP> 21.61878 -399.95552 255.99517 2.62056 -191.27441 DYNA INTERN> 77.61712 113.28446 0.00000 32.18890 34.13858 DYNA EXTERN> -154.64713 -485.56851 0.00000 -268.56597 0.00000 DYNA PRESS> 0.00000 127.51627 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 -402.42221 252.90080 -655.32301 306.29476 DYNA PROP> 21.92645 -400.36187 260.23888 2.06034 13.61780 DYNA INTERN> 82.85698 104.65417 0.00000 32.84223 35.47237 DYNA EXTERN> -162.31511 -477.62492 0.00000 -271.20873 0.00000 DYNA PRESS> 0.00000 -9.07853 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 -402.95128 251.11796 -654.06924 304.13551 DYNA PROP> 21.05527 -400.45605 258.03923 2.49523 186.77137 DYNA INTERN> 86.58645 108.64910 0.00000 37.43204 30.12384 DYNA EXTERN> -162.40990 -484.36543 0.00000 -270.08533 0.00000 DYNA PRESS> 0.00000 -124.51424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.95128 251.11796 -654.06924 304.13551 DYNA PROP> 21.05527 -402.76168 258.03923 0.18960 186.77137 DYNA INTERN> 86.58645 108.64910 0.00000 37.43204 30.12384 DYNA EXTERN> -162.40990 -484.36543 0.00000 -270.08533 0.00000 DYNA PRESS> 0.00000 -124.51424 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 -402.63310 250.14503 -652.77813 302.95717 DYNA PROP> 21.06930 -400.55630 257.22295 2.07680 -30.55743 DYNA INTERN> 80.72898 102.06119 0.00000 43.92714 35.14916 DYNA EXTERN> -166.99577 -474.37778 0.00000 -273.27105 0.00000 DYNA PRESS> 0.00000 20.37162 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 -402.82423 253.71986 -656.54409 307.28674 DYNA PROP> 20.90949 -400.47666 260.58103 2.34757 491.79084 DYNA INTERN> 75.72386 119.69081 0.00000 30.38941 33.61389 DYNA EXTERN> -161.38969 -482.80258 0.00000 -271.76979 0.00000 DYNA PRESS> 0.00000 -327.86056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.75798 245.03191 -647.78989 296.76454 AVER PROP> 21.19148 -400.43700 251.99562 2.32098 256.64305 AVER INTERN> 82.22886 108.01219 0.00000 37.74264 37.18844 AVER EXTERN> -158.70758 -484.53040 0.00000 -269.72404 0.00000 AVER PRESS> 0.00000 -171.09537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 488.00000 0.35894 8.62889 8.84007 10.45068 FLUC PROP> 0.61514 0.10488 8.43810 0.37496 217.58165 FLUC INTERN> 5.84033 6.99027 0.00000 3.66646 4.24887 FLUC EXTERN> 6.64159 6.86334 0.00000 2.33433 0.00000 FLUC PRESS> 0.00000 145.05444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.60641796E-05 -2.60641796E-05 E AT STEP 0 : -400.42396 -400.42396 CORR. COEFFICIENT : -7.17389557E-02 -7.17389557E-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> 244000 488.00000 -402.82423 253.71986 -656.54409 307.28674 DYNA PROP> 20.90949 -398.25848 260.58103 4.56575 491.79084 DYNA INTERN> 75.72386 119.69081 0.00000 30.38941 33.61389 DYNA EXTERN> -161.38969 -482.80258 0.00000 -271.76979 0.00000 DYNA PRESS> 0.00000 -327.86056 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 -402.88732 243.31781 -646.20513 294.68855 DYNA PROP> 20.56011 -400.34809 250.00402 2.53923 374.53479 DYNA INTERN> 78.63160 109.87724 0.00000 34.19761 39.16159 DYNA EXTERN> -151.92599 -487.03653 0.00000 -269.11065 0.00000 DYNA PRESS> 0.00000 -249.68986 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 -403.33729 254.99564 -658.33294 308.83188 DYNA PROP> 19.75816 -400.39209 261.31877 2.94520 185.06474 DYNA INTERN> 74.71302 110.04361 0.00000 30.43944 36.34047 DYNA EXTERN> -159.53301 -480.75516 0.00000 -269.58132 0.00000 DYNA PRESS> 0.00000 -123.37650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33729 254.99564 -658.33294 308.83188 DYNA PROP> 19.75816 -398.09077 261.31877 5.24652 185.06474 DYNA INTERN> 74.71302 110.04361 0.00000 30.43944 36.34047 DYNA EXTERN> -159.53301 -480.75516 0.00000 -269.58132 0.00000 DYNA PRESS> 0.00000 -123.37650 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 -403.56031 254.89215 -658.45246 308.70653 DYNA PROP> 20.15672 -400.43913 261.24935 3.12118 634.60340 DYNA INTERN> 86.68129 103.19581 0.00000 39.53555 31.42814 DYNA EXTERN> -163.07530 -484.71744 0.00000 -271.50051 0.00000 DYNA PRESS> 0.00000 -423.06894 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 -403.51555 268.34451 -671.86006 324.99904 DYNA PROP> 20.42277 -400.48530 274.85332 3.03025 -51.67205 DYNA INTERN> 79.72849 90.28173 0.00000 43.67776 27.96794 DYNA EXTERN> -153.30091 -487.86834 0.00000 -272.34672 0.00000 DYNA PRESS> 0.00000 34.44803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.51555 268.34451 -671.86006 324.99904 DYNA PROP> 20.42277 -400.98813 274.85332 2.52743 -51.67205 DYNA INTERN> 79.72849 90.28173 0.00000 43.67776 27.96794 DYNA EXTERN> -153.30091 -487.86834 0.00000 -272.34672 0.00000 DYNA PRESS> 0.00000 34.44803 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 -402.29190 229.64379 -631.93568 278.12758 DYNA PROP> 22.45581 -400.45782 237.39013 1.83408 178.92452 DYNA INTERN> 92.69056 113.78545 0.00000 37.03675 34.46444 DYNA EXTERN> -157.32344 -480.66784 0.00000 -271.92160 0.00000 DYNA PRESS> 0.00000 -119.28301 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 -402.63476 233.77248 -636.40724 283.12795 DYNA PROP> 21.49410 -400.46504 241.22665 2.16972 259.41524 DYNA INTERN> 78.26773 111.66493 0.00000 37.64023 37.89046 DYNA EXTERN> -147.87789 -480.14346 0.00000 -273.84925 0.00000 DYNA PRESS> 0.00000 -172.94349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.63476 233.77248 -636.40724 283.12795 DYNA PROP> 21.49410 -401.44481 241.22665 1.18995 259.41524 DYNA INTERN> 78.26773 111.66493 0.00000 37.64023 37.89046 DYNA EXTERN> -147.87789 -480.14346 0.00000 -273.84925 0.00000 DYNA PRESS> 0.00000 -172.94349 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 -402.37073 224.80942 -627.18015 272.27256 DYNA PROP> 21.48961 -400.49380 232.49755 1.87692 624.82111 DYNA INTERN> 88.81912 123.79430 0.00000 39.93781 31.45420 DYNA EXTERN> -161.83301 -473.62514 0.00000 -275.72744 0.00000 DYNA PRESS> 0.00000 -416.54741 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 -403.15618 252.63746 -655.79364 305.97581 DYNA PROP> 21.25654 -400.57223 259.70999 2.58395 127.37454 DYNA INTERN> 84.37245 103.06564 0.00000 33.73578 32.60588 DYNA EXTERN> -156.70399 -477.58954 0.00000 -275.27987 0.00000 DYNA PRESS> 0.00000 -84.91636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15618 252.63746 -655.79364 305.97581 DYNA PROP> 21.25654 -400.10623 259.70999 3.04995 127.37454 DYNA INTERN> 84.37245 103.06564 0.00000 33.73578 32.60588 DYNA EXTERN> -156.70399 -477.58954 0.00000 -275.27987 0.00000 DYNA PRESS> 0.00000 -84.91636 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 -403.69431 257.92966 -661.62397 312.38534 DYNA PROP> 20.77697 -400.56331 264.48858 3.13100 393.46147 DYNA INTERN> 85.11093 103.01330 0.00000 31.90251 27.26077 DYNA EXTERN> -149.38027 -484.15568 0.00000 -275.37554 0.00000 DYNA PRESS> 0.00000 -262.30765 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 -403.38658 247.05348 -650.44006 299.21291 DYNA PROP> 20.66671 -400.42134 253.80907 2.96524 176.32619 DYNA INTERN> 82.07251 98.30125 0.00000 38.40795 33.98046 DYNA EXTERN> -158.18756 -470.87362 0.00000 -274.14106 0.00000 DYNA PRESS> 0.00000 -117.55079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.87764 244.44643 -647.32407 296.05545 AVER PROP> 21.34270 -400.51426 251.53895 2.36337 240.44488 AVER INTERN> 83.42513 107.22570 0.00000 36.29224 35.53201 AVER EXTERN> -154.33602 -482.70664 0.00000 -272.75650 0.00000 AVER PRESS> 0.00000 -160.29658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 490.00000 0.38708 8.36667 8.58909 10.13310 FLUC PROP> 0.62533 0.08864 8.10919 0.40543 271.76524 FLUC INTERN> 6.12813 7.15238 0.00000 4.60079 4.47444 FLUC EXTERN> 7.03598 7.50775 0.00000 2.36322 0.00000 FLUC PRESS> 0.00000 181.17683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.78205694E-04 -1.78205694E-04 E AT STEP 0 : -400.42507 -400.42507 CORR. COEFFICIENT : -0.58036321 -0.58036321 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.38658 247.05348 -650.44006 299.21291 DYNA PROP> 20.66671 -401.92037 253.80907 1.46622 176.32619 DYNA INTERN> 82.07251 98.30125 0.00000 38.40795 33.98046 DYNA EXTERN> -158.18756 -470.87362 0.00000 -274.14106 0.00000 DYNA PRESS> 0.00000 -117.55079 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 -403.47586 250.79834 -654.27420 303.74841 DYNA PROP> 21.51138 -400.43493 257.70097 3.04094 352.41959 DYNA INTERN> 87.32089 100.39429 0.00000 41.72670 33.29696 DYNA EXTERN> -156.46615 -485.30372 0.00000 -275.24318 0.00000 DYNA PRESS> 0.00000 -234.94639 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 -402.97199 244.34599 -647.31798 295.93381 DYNA PROP> 21.70565 -400.61479 251.64885 2.35720 -0.86839 DYNA INTERN> 89.34392 104.75193 0.00000 32.74084 30.46851 DYNA EXTERN> -139.60610 -488.48217 0.00000 -276.53491 0.00000 DYNA PRESS> 0.00000 0.57893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97199 244.34599 -647.31798 295.93381 DYNA PROP> 21.70565 -402.30808 251.64885 0.66391 -0.86839 DYNA INTERN> 89.34392 104.75193 0.00000 32.74084 30.46851 DYNA EXTERN> -139.60610 -488.48217 0.00000 -276.53491 0.00000 DYNA PRESS> 0.00000 0.57893 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 -402.71463 237.51539 -640.23003 287.66109 DYNA PROP> 21.88705 -400.66551 244.99327 2.04913 142.39340 DYNA INTERN> 80.50000 116.63138 0.00000 40.92770 40.20571 DYNA EXTERN> -156.11492 -485.23778 0.00000 -277.14212 0.00000 DYNA PRESS> 0.00000 -94.92893 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 -403.50957 266.67068 -670.18025 322.97181 DYNA PROP> 20.70908 -400.49471 273.29458 3.01486 474.63069 DYNA INTERN> 82.47897 103.80956 0.00000 30.19175 31.65293 DYNA EXTERN> -156.49303 -490.00266 0.00000 -271.81776 0.00000 DYNA PRESS> 0.00000 -316.42046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.50957 266.67068 -670.18025 322.97181 DYNA PROP> 20.70908 -399.89042 273.29458 3.61916 474.63069 DYNA INTERN> 82.47897 103.80956 0.00000 30.19175 31.65293 DYNA EXTERN> -156.49303 -490.00266 0.00000 -271.81776 0.00000 DYNA PRESS> 0.00000 -316.42046 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 -403.18572 245.65844 -648.84416 297.52335 DYNA PROP> 20.97332 -400.41621 252.57789 2.76952 358.87390 DYNA INTERN> 78.25864 93.30724 0.00000 42.05787 36.85748 DYNA EXTERN> -154.65443 -470.52055 0.00000 -274.15042 0.00000 DYNA PRESS> 0.00000 -239.24927 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 -402.97536 245.89080 -648.86615 297.80476 DYNA PROP> 21.01174 -400.52065 252.87985 2.45471 109.37773 DYNA INTERN> 84.78820 100.70311 0.00000 34.15655 41.83950 DYNA EXTERN> -152.11176 -487.05822 0.00000 -271.18353 0.00000 DYNA PRESS> 0.00000 -72.91849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97536 245.89080 -648.86615 297.80476 DYNA PROP> 21.01174 -401.94489 252.87985 1.03047 109.37773 DYNA INTERN> 84.78820 100.70311 0.00000 34.15655 41.83950 DYNA EXTERN> -152.11176 -487.05822 0.00000 -271.18353 0.00000 DYNA PRESS> 0.00000 -72.91849 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 -402.92396 250.86698 -653.79094 303.83154 DYNA PROP> 21.62903 -400.36938 257.91776 2.55458 500.42453 DYNA INTERN> 81.57611 104.64200 0.00000 35.29392 31.52853 DYNA EXTERN> -150.63307 -483.98121 0.00000 -272.21721 0.00000 DYNA PRESS> 0.00000 -333.61635 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 -402.78187 244.51679 -647.29866 296.14066 DYNA PROP> 21.95539 -400.57014 251.79107 2.21173 416.13177 DYNA INTERN> 88.65340 101.36711 0.00000 36.79330 32.47504 DYNA EXTERN> -142.88617 -490.07195 0.00000 -273.62938 0.00000 DYNA PRESS> 0.00000 -277.42118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.78187 244.51679 -647.29866 296.14066 DYNA PROP> 21.95539 -401.61407 251.79107 1.16780 416.13177 DYNA INTERN> 88.65340 101.36711 0.00000 36.79330 32.47504 DYNA EXTERN> -142.88617 -490.07195 0.00000 -273.62938 0.00000 DYNA PRESS> 0.00000 -277.42118 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 -402.43539 242.93398 -645.36937 294.22368 DYNA PROP> 21.99043 -400.46477 250.47245 1.97062 241.14707 DYNA INTERN> 86.99822 112.71222 0.00000 35.76038 30.75219 DYNA EXTERN> -163.92825 -470.84936 0.00000 -276.81476 0.00000 DYNA PRESS> 0.00000 -160.76472 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 -402.49322 244.89007 -647.38329 296.59276 DYNA PROP> 21.57702 -400.48600 252.31776 2.00722 21.87215 DYNA INTERN> 85.06918 109.68684 0.00000 35.72756 32.05244 DYNA EXTERN> -153.45276 -481.98524 0.00000 -274.48130 0.00000 DYNA PRESS> 0.00000 -14.58143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.89942 243.43581 -646.33523 294.83146 AVER PROP> 21.62156 -400.49667 250.64601 2.40274 249.87842 AVER INTERN> 84.85101 105.92322 0.00000 36.83112 32.93687 AVER EXTERN> -153.02127 -479.45263 0.00000 -274.40354 0.00000 AVER PRESS> 0.00000 -166.58561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 492.00000 0.41571 9.08097 9.33251 10.99820 FLUC PROP> 0.66860 0.08705 8.83158 0.44593 239.62750 FLUC INTERN> 6.33551 6.97454 0.00000 5.24196 3.75666 FLUC EXTERN> 6.60722 6.34848 0.00000 1.80388 0.00000 FLUC PRESS> 0.00000 159.75167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.25642155E-05 5.25642155E-05 E AT STEP 0 : -400.52298 -400.52298 CORR. COEFFICIENT : 0.17431096 0.17431096 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49322 244.89007 -647.38329 296.59276 DYNA PROP> 21.57702 -401.20791 252.31776 1.28530 21.87215 DYNA INTERN> 85.06918 109.68684 0.00000 35.72756 32.05244 DYNA EXTERN> -153.45276 -481.98524 0.00000 -274.48130 0.00000 DYNA PRESS> 0.00000 -14.58143 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 -402.80044 240.70705 -643.50749 291.52659 DYNA PROP> 21.68620 -400.62621 247.99973 2.17423 322.15278 DYNA INTERN> 90.65512 107.52856 0.00000 36.92736 37.35772 DYNA EXTERN> -155.56221 -486.09497 0.00000 -274.31908 0.00000 DYNA PRESS> 0.00000 -214.76852 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 -402.56756 243.85936 -646.42692 295.34443 DYNA PROP> 21.93218 -400.43609 251.31349 2.13147 65.04367 DYNA INTERN> 80.86800 122.67765 0.00000 38.14330 32.61677 DYNA EXTERN> -163.83000 -485.80616 0.00000 -271.09648 0.00000 DYNA PRESS> 0.00000 -43.36245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.56756 243.85936 -646.42692 295.34443 DYNA PROP> 21.93218 -399.14097 251.31349 3.42659 65.04367 DYNA INTERN> 80.86800 122.67765 0.00000 38.14330 32.61677 DYNA EXTERN> -163.83000 -485.80616 0.00000 -271.09648 0.00000 DYNA PRESS> 0.00000 -43.36245 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 -402.73496 249.46260 -652.19756 302.13066 DYNA PROP> 21.20020 -400.32467 256.69578 2.41029 102.15548 DYNA INTERN> 82.97295 104.23714 0.00000 32.75374 27.97307 DYNA EXTERN> -142.29733 -489.01238 0.00000 -268.82475 0.00000 DYNA PRESS> 0.00000 -68.10366 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 -402.99311 251.41632 -654.40944 304.49687 DYNA PROP> 21.37317 -400.34382 258.37695 2.64930 534.33285 DYNA INTERN> 87.78534 100.65351 0.00000 33.39771 37.09835 DYNA EXTERN> -155.35762 -485.14208 0.00000 -272.84465 0.00000 DYNA PRESS> 0.00000 -356.22190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.99311 251.41632 -654.40944 304.49687 DYNA PROP> 21.37317 -397.19819 258.37695 5.79492 534.33285 DYNA INTERN> 87.78534 100.65351 0.00000 33.39771 37.09835 DYNA EXTERN> -155.35762 -485.14208 0.00000 -272.84465 0.00000 DYNA PRESS> 0.00000 -356.22190 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 -402.24628 243.40549 -645.65177 294.79474 DYNA PROP> 22.14903 -400.40043 250.99641 1.84585 537.50260 DYNA INTERN> 84.38666 115.11552 0.00000 26.79108 34.95875 DYNA EXTERN> -154.91029 -477.33187 0.00000 -274.66162 0.00000 DYNA PRESS> 0.00000 -358.33507 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 -403.00351 243.08972 -646.09323 294.41231 DYNA PROP> 20.96057 -400.33821 250.02993 2.66530 98.44301 DYNA INTERN> 79.15104 109.14209 0.00000 30.02481 31.12658 DYNA EXTERN> -147.64233 -475.36495 0.00000 -272.53048 0.00000 DYNA PRESS> 0.00000 -65.62867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00351 243.08972 -646.09323 294.41231 DYNA PROP> 20.96057 -399.74014 250.02993 3.26337 98.44301 DYNA INTERN> 79.15104 109.14209 0.00000 30.02481 31.12658 DYNA EXTERN> -147.64233 -475.36495 0.00000 -272.53048 0.00000 DYNA PRESS> 0.00000 -65.62867 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 -402.40359 244.76667 -647.17026 296.44330 DYNA PROP> 21.73150 -400.43384 252.23979 1.96975 363.51883 DYNA INTERN> 83.95740 108.27779 0.00000 33.19865 34.23392 DYNA EXTERN> -152.83760 -483.30553 0.00000 -270.69489 0.00000 DYNA PRESS> 0.00000 -242.34589 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 -402.69814 237.72778 -640.42592 287.91832 DYNA PROP> 21.52714 -400.44131 245.03379 2.25683 261.23638 DYNA INTERN> 85.27684 118.11184 0.00000 30.23919 29.21273 DYNA EXTERN> -152.74889 -480.82765 0.00000 -269.68998 0.00000 DYNA PRESS> 0.00000 -174.15758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.69814 237.72778 -640.42592 287.91832 DYNA PROP> 21.52714 -400.12131 245.03379 2.57683 261.23638 DYNA INTERN> 85.27684 118.11184 0.00000 30.23919 29.21273 DYNA EXTERN> -152.74889 -480.82765 0.00000 -269.68998 0.00000 DYNA PRESS> 0.00000 -174.15758 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 -402.43189 246.31994 -648.75182 298.32450 DYNA PROP> 22.24409 -400.56141 254.07824 1.87048 444.03508 DYNA INTERN> 89.76028 103.18754 0.00000 35.00997 32.38636 DYNA EXTERN> -155.02471 -482.53784 0.00000 -271.53341 0.00000 DYNA PRESS> 0.00000 -296.02339 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 -403.35945 258.00868 -661.36812 312.48104 DYNA PROP> 20.83210 -400.46584 264.92170 2.89361 57.13593 DYNA INTERN> 77.71722 105.44203 0.00000 29.83287 33.60270 DYNA EXTERN> -165.48814 -470.79396 0.00000 -271.68085 0.00000 DYNA PRESS> 0.00000 -38.09062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.83222 247.08439 -649.91661 299.25035 AVER PROP> 21.47231 -400.43649 254.26902 2.39573 266.41837 AVER INTERN> 83.88684 109.01990 0.00000 33.62313 32.91560 AVER EXTERN> -154.91322 -482.43415 0.00000 -272.01470 0.00000 AVER PRESS> 0.00000 -177.61225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 494.00000 0.44712 8.18959 8.50352 9.91862 FLUC PROP> 0.69517 0.09785 7.89060 0.48045 280.09239 FLUC INTERN> 6.70694 6.62247 0.00000 3.88316 3.92459 FLUC EXTERN> 7.33907 5.99154 0.00000 2.11014 0.00000 FLUC PRESS> 0.00000 186.72826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.09936077E-05 3.09936077E-05 E AT STEP 0 : -400.45200 -400.45200 CORR. COEFFICIENT : 9.14399837E-02 9.14399837E-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> 247000 494.00000 -403.35945 258.00868 -661.36812 312.48104 DYNA PROP> 20.83210 -401.06645 264.92170 2.29300 57.13593 DYNA INTERN> 77.71722 105.44203 0.00000 29.83287 33.60270 DYNA EXTERN> -165.48814 -470.79396 0.00000 -271.68085 0.00000 DYNA PRESS> 0.00000 -38.09062 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 -402.62712 246.58583 -649.21295 298.64653 DYNA PROP> 21.89971 -400.44324 254.34646 2.18388 221.15038 DYNA INTERN> 91.88097 105.26797 0.00000 34.95730 33.84718 DYNA EXTERN> -161.89810 -485.18297 0.00000 -268.08530 0.00000 DYNA PRESS> 0.00000 -147.43359 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 -401.95728 226.45968 -628.41695 274.27122 DYNA PROP> 23.23128 -400.42360 234.72430 1.53368 651.95574 DYNA INTERN> 103.63693 103.90757 0.00000 34.98355 35.47212 DYNA EXTERN> -158.63886 -479.75007 0.00000 -268.02818 0.00000 DYNA PRESS> 0.00000 -434.63716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99047 OLD TEMPERATURE - 274.2712 NEW TEMPERATURE - 269.0691 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.7072136 VELOCITY : 3.47885920E-14 -7.47917353E-14 -1.07135645E-02 ANGULAR MOMENTUM : -126.61726 84.986891 7.39156651E-10 KINETIC ENERGY : 0.20185094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47667 221.94029 -628.41695 268.79767 DYNA PROP> 23.23128 -403.71998 230.20377 2.75669 651.42189 DYNA INTERN> 103.63693 103.90757 0.00000 34.98355 35.47212 DYNA EXTERN> -158.63886 -479.75007 0.00000 -268.02818 0.00000 DYNA PRESS> 0.00000 -434.28126 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 -407.93017 260.52687 -668.45704 315.53088 DYNA PROP> 20.99534 -404.91295 267.47079 3.01722 626.57264 DYNA INTERN> 77.69063 108.04968 0.00000 34.38882 29.76157 DYNA EXTERN> -162.91487 -486.49922 0.00000 -268.93365 0.00000 DYNA PRESS> 0.00000 -417.71510 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 -407.50168 251.82010 -659.32177 304.98589 DYNA PROP> 21.99144 -405.16936 259.34460 2.33232 -58.14522 DYNA INTERN> 81.38255 108.19413 0.00000 30.61949 30.49828 DYNA EXTERN> -153.84718 -481.66462 0.00000 -274.50443 0.00000 DYNA PRESS> 0.00000 38.76348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.50168 251.82010 -659.32177 304.98589 DYNA PROP> 21.99144 -406.03928 259.34460 1.46239 -58.14522 DYNA INTERN> 81.38255 108.19413 0.00000 30.61949 30.49828 DYNA EXTERN> -153.84718 -481.66462 0.00000 -274.50443 0.00000 DYNA PRESS> 0.00000 38.76348 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 -407.30314 243.99141 -651.29455 295.50436 DYNA PROP> 21.64226 -404.98259 251.57247 2.32055 -126.19352 DYNA INTERN> 78.43906 109.65157 0.00000 38.95335 29.13675 DYNA EXTERN> -154.62992 -476.73175 0.00000 -276.11361 0.00000 DYNA PRESS> 0.00000 84.12902 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 -407.57991 248.28475 -655.86465 300.70414 DYNA PROP> 21.19330 -404.97799 255.50967 2.60191 264.11993 DYNA INTERN> 80.45473 103.55438 0.00000 27.77263 32.37093 DYNA EXTERN> -153.20695 -470.12530 0.00000 -276.68507 0.00000 DYNA PRESS> 0.00000 -176.07995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.57991 248.28475 -655.86465 300.70414 DYNA PROP> 21.19330 -405.58799 255.50967 1.99191 264.11993 DYNA INTERN> 80.45473 103.55438 0.00000 27.77263 32.37093 DYNA EXTERN> -153.20695 -470.12530 0.00000 -276.68507 0.00000 DYNA PRESS> 0.00000 -176.07995 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 -406.59252 220.59981 -627.19233 267.17419 DYNA PROP> 22.45307 -405.01236 228.81190 1.58016 747.83514 DYNA INTERN> 97.64419 111.92183 0.00000 30.09737 34.29789 DYNA EXTERN> -152.70955 -472.96691 0.00000 -275.47715 0.00000 DYNA PRESS> 0.00000 -498.55676 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 -406.75481 241.20558 -647.96039 292.13037 DYNA PROP> 22.99395 -405.10884 249.26173 1.64596 -245.00239 DYNA INTERN> 83.72744 99.58394 0.00000 39.62448 35.43573 DYNA EXTERN> -144.81089 -486.24171 0.00000 -275.27939 0.00000 DYNA PRESS> 0.00000 163.33493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.75481 241.20558 -647.96039 292.13037 DYNA PROP> 22.99395 -402.49483 249.26173 4.25998 -245.00239 DYNA INTERN> 83.72744 99.58394 0.00000 39.62448 35.43573 DYNA EXTERN> -144.81089 -486.24171 0.00000 -275.27939 0.00000 DYNA PRESS> 0.00000 163.33493 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 -407.66446 237.95801 -645.62247 288.19715 DYNA PROP> 21.40981 -405.12836 245.26873 2.53610 -134.90030 DYNA INTERN> 76.64002 104.56817 0.00000 38.31269 35.45685 DYNA EXTERN> -141.34580 -484.32245 0.00000 -274.93195 0.00000 DYNA PRESS> 0.00000 89.93353 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 -407.39743 248.34870 -655.74613 300.78159 DYNA PROP> 21.80691 -405.01804 256.01025 2.37939 300.09290 DYNA INTERN> 94.52821 103.93629 0.00000 31.72845 26.74659 DYNA EXTERN> -159.30560 -483.28740 0.00000 -270.09266 0.00000 DYNA PRESS> 0.00000 -200.06193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.59149 245.89786 -652.48935 297.81331 AVER PROP> 21.74316 -404.11753 253.31893 2.47396 250.45475 AVER INTERN> 84.64636 105.72960 0.00000 33.91175 33.16825 AVER EXTERN> -155.48461 -481.38684 0.00000 -273.07386 0.00000 AVER PRESS> 0.00000 -166.96983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 496.00000 1.88279 9.19733 9.20828 11.13912 FLUC PROP> 0.60587 1.84823 8.98616 0.41474 272.39559 FLUC INTERN> 6.50269 6.64400 0.00000 4.02960 4.13265 FLUC EXTERN> 5.27525 7.05134 0.00000 3.89997 0.00000 FLUC PRESS> 0.00000 181.59706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.53666026E-03 -4.53666026E-03 E AT STEP 0 : -401.84693 -401.84693 CORR. COEFFICIENT : -0.70858060 -0.70858060 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39743 248.34870 -655.74613 300.78159 DYNA PROP> 21.80691 -402.82984 256.01025 4.56759 300.09290 DYNA INTERN> 94.52821 103.93629 0.00000 31.72845 26.74659 DYNA EXTERN> -159.30560 -483.28740 0.00000 -270.09266 0.00000 DYNA PRESS> 0.00000 -200.06193 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 -407.53539 245.53715 -653.07254 297.37645 DYNA PROP> 22.30994 -405.16157 253.16259 2.37382 143.38603 DYNA INTERN> 89.47054 97.66154 0.00000 37.22725 32.80893 DYNA EXTERN> -151.32302 -487.74906 0.00000 -271.16871 0.00000 DYNA PRESS> 0.00000 -95.59069 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 -407.67550 260.46933 -668.14484 315.46121 DYNA PROP> 21.59708 -404.74225 267.62577 2.93325 95.84303 DYNA INTERN> 86.19624 92.98161 0.00000 36.78108 31.78237 DYNA EXTERN> -158.71829 -487.28619 0.00000 -269.88166 0.00000 DYNA PRESS> 0.00000 -63.89536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.67550 260.46933 -668.14484 315.46121 DYNA PROP> 21.59708 -403.46337 267.62577 4.21213 95.84303 DYNA INTERN> 86.19624 92.98161 0.00000 36.78108 31.78237 DYNA EXTERN> -158.71829 -487.28619 0.00000 -269.88166 0.00000 DYNA PRESS> 0.00000 -63.89536 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 -407.03438 245.46029 -652.49466 297.28336 DYNA PROP> 22.16826 -404.96981 253.16518 2.06457 84.60650 DYNA INTERN> 87.68444 99.78951 0.00000 42.01176 37.15508 DYNA EXTERN> -156.66817 -490.92973 0.00000 -271.53756 0.00000 DYNA PRESS> 0.00000 -56.40433 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 -408.01593 252.72424 -660.74017 306.08093 DYNA PROP> 20.39970 -404.95611 259.19349 3.05981 307.47811 DYNA INTERN> 76.58986 102.65605 0.00000 31.99025 42.20559 DYNA EXTERN> -150.71434 -491.23904 0.00000 -272.22854 0.00000 DYNA PRESS> 0.00000 -204.98540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.01593 252.72424 -660.74017 306.08093 DYNA PROP> 20.39970 -405.47734 259.19349 2.53858 307.47811 DYNA INTERN> 76.58986 102.65605 0.00000 31.99025 42.20559 DYNA EXTERN> -150.71434 -491.23904 0.00000 -272.22854 0.00000 DYNA PRESS> 0.00000 -204.98540 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 -407.00038 250.95861 -657.95899 303.94253 DYNA PROP> 21.37479 -404.91986 258.36778 2.08052 418.12134 DYNA INTERN> 80.98649 114.00219 0.00000 29.21485 39.87171 DYNA EXTERN> -174.58423 -475.11205 0.00000 -272.33795 0.00000 DYNA PRESS> 0.00000 -278.74756 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 -406.92324 242.74634 -649.66958 293.99643 DYNA PROP> 21.63020 -405.04342 250.23015 1.87982 484.97280 DYNA INTERN> 96.15254 105.69166 0.00000 32.87941 32.70162 DYNA EXTERN> -166.83664 -474.52091 0.00000 -275.73726 0.00000 DYNA PRESS> 0.00000 -323.31520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92324 242.74634 -649.66958 293.99643 DYNA PROP> 21.63020 -406.58915 250.23015 0.33409 484.97280 DYNA INTERN> 96.15254 105.69166 0.00000 32.87941 32.70162 DYNA EXTERN> -166.83664 -474.52091 0.00000 -275.73726 0.00000 DYNA PRESS> 0.00000 -323.31520 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 -407.48178 243.47451 -650.95628 294.87833 DYNA PROP> 20.76439 -405.07242 250.52052 2.40936 629.18606 DYNA INTERN> 89.62314 111.50391 0.00000 36.86193 32.14018 DYNA EXTERN> -155.23312 -491.97840 0.00000 -273.87393 0.00000 DYNA PRESS> 0.00000 -419.45737 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 -407.39906 237.58920 -644.98826 287.75048 DYNA PROP> 21.81064 -405.25550 245.07435 2.14356 707.12004 DYNA INTERN> 84.20297 113.99993 0.00000 38.17602 35.46767 DYNA EXTERN> -164.20000 -473.01320 0.00000 -279.62167 0.00000 DYNA PRESS> 0.00000 -471.41336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39906 237.58920 -644.98826 287.75048 DYNA PROP> 21.81064 -404.74209 245.07435 2.65697 707.12004 DYNA INTERN> 84.20297 113.99993 0.00000 38.17602 35.46767 DYNA EXTERN> -164.20000 -473.01320 0.00000 -279.62167 0.00000 DYNA PRESS> 0.00000 -471.41336 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 -408.33245 249.28733 -657.61978 301.91839 DYNA PROP> 20.36747 -405.17665 255.96038 3.15580 149.74224 DYNA INTERN> 74.58025 110.83450 0.00000 34.02756 30.06920 DYNA EXTERN> -149.83763 -478.93480 0.00000 -278.35887 0.00000 DYNA PRESS> 0.00000 -99.82816 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 -407.63562 245.81680 -653.45242 297.71514 DYNA PROP> 21.09867 -405.35725 253.08251 2.27837 154.93814 DYNA INTERN> 72.23235 110.18775 0.00000 35.46641 39.40623 DYNA EXTERN> -155.03135 -475.05929 0.00000 -280.65452 0.00000 DYNA PRESS> 0.00000 -103.29209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.46275 245.03521 -652.49796 296.76853 AVER PROP> 21.48067 -405.03756 252.31241 2.42519 247.69832 AVER INTERN> 83.83002 108.48578 0.00000 35.29531 33.56967 AVER EXTERN> -155.37844 -484.78801 0.00000 -273.51229 0.00000 AVER PRESS> 0.00000 -165.13221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 498.00000 0.45360 8.65016 8.93632 10.47643 FLUC PROP> 0.68816 0.16661 8.37480 0.45985 278.24051 FLUC INTERN> 6.52876 6.94958 0.00000 4.02487 3.90202 FLUC EXTERN> 7.45192 8.45926 0.00000 3.53547 0.00000 FLUC PRESS> 0.00000 185.49367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.70511634E-04 -2.70511634E-04 E AT STEP 0 : -404.90217 -404.90217 CORR. COEFFICIENT : -0.46869147 -0.46869147 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.63562 245.81680 -653.45242 297.71514 DYNA PROP> 21.09867 -405.46462 253.08251 2.17100 154.93814 DYNA INTERN> 72.23235 110.18775 0.00000 35.46641 39.40623 DYNA EXTERN> -155.03135 -475.05929 0.00000 -280.65452 0.00000 DYNA PRESS> 0.00000 -103.29209 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 -407.78486 245.71131 -653.49617 297.58737 DYNA PROP> 21.20088 -405.15851 252.42927 2.62635 -32.89995 DYNA INTERN> 83.63119 94.58922 0.00000 44.24160 31.17675 DYNA EXTERN> -154.45130 -476.06882 0.00000 -276.61481 0.00000 DYNA PRESS> 0.00000 21.93330 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 -406.70718 232.69487 -639.40205 281.82283 DYNA PROP> 22.16615 -404.97163 240.36015 1.73555 394.77020 DYNA INTERN> 85.64037 110.45622 0.00000 35.70997 32.11630 DYNA EXTERN> -152.02632 -478.59464 0.00000 -272.70394 0.00000 DYNA PRESS> 0.00000 -263.18013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.70718 232.69487 -639.40205 281.82283 DYNA PROP> 22.16615 -407.04277 240.36015 -0.33559 394.77020 DYNA INTERN> 85.64037 110.45622 0.00000 35.70997 32.11630 DYNA EXTERN> -152.02632 -478.59464 0.00000 -272.70394 0.00000 DYNA PRESS> 0.00000 -263.18013 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 -407.11693 251.40938 -658.52631 304.48846 DYNA PROP> 21.41523 -405.03371 258.65627 2.08321 524.18316 DYNA INTERN> 90.77254 110.42582 0.00000 36.67367 26.97582 DYNA EXTERN> -152.35452 -496.15868 0.00000 -274.86095 0.00000 DYNA PRESS> 0.00000 -349.45544 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 -407.17610 241.02805 -648.20415 291.91537 DYNA PROP> 21.38166 -404.95107 248.14045 2.22503 305.84522 DYNA INTERN> 74.81649 117.53309 0.00000 29.05223 38.60364 DYNA EXTERN> -154.33329 -480.06437 0.00000 -273.81195 0.00000 DYNA PRESS> 0.00000 -203.89681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.17610 241.02805 -648.20415 291.91537 DYNA PROP> 21.38166 -404.59436 248.14045 2.58174 305.84522 DYNA INTERN> 74.81649 117.53309 0.00000 29.05223 38.60364 DYNA EXTERN> -154.33329 -480.06437 0.00000 -273.81195 0.00000 DYNA PRESS> 0.00000 -203.89681 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 -407.35087 247.86294 -655.21381 300.19327 DYNA PROP> 21.86984 -404.96751 255.02559 2.38336 452.74613 DYNA INTERN> 93.96600 93.94349 0.00000 34.46023 31.38497 DYNA EXTERN> -151.52878 -488.67876 0.00000 -268.76096 0.00000 DYNA PRESS> 0.00000 -301.83075 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 -407.90626 253.51263 -661.41890 307.03577 DYNA PROP> 20.34840 -404.81873 259.99266 3.08754 662.25907 DYNA INTERN> 86.27899 109.47721 0.00000 38.58675 27.80444 DYNA EXTERN> -166.51346 -485.23233 0.00000 -271.82049 0.00000 DYNA PRESS> 0.00000 -441.50605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.90626 253.51263 -661.41890 307.03577 DYNA PROP> 20.34840 -402.30093 259.99266 5.60533 662.25907 DYNA INTERN> 86.27899 109.47721 0.00000 38.58675 27.80444 DYNA EXTERN> -166.51346 -485.23233 0.00000 -271.82049 0.00000 DYNA PRESS> 0.00000 -441.50605 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 -407.49142 235.48874 -642.98016 285.20655 DYNA PROP> 20.72743 -404.99993 242.32689 2.49148 371.71057 DYNA INTERN> 80.16276 122.84742 0.00000 38.40548 35.74632 DYNA EXTERN> -160.90282 -487.40979 0.00000 -271.82952 0.00000 DYNA PRESS> 0.00000 -247.80705 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 -407.65613 252.26134 -659.91748 305.52030 DYNA PROP> 20.40240 -404.73463 258.79941 2.92151 157.65738 DYNA INTERN> 72.69917 115.17747 0.00000 31.42496 35.10847 DYNA EXTERN> -159.22457 -486.38093 0.00000 -268.72205 0.00000 DYNA PRESS> 0.00000 -105.10492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65613 252.26134 -659.91748 305.52030 DYNA PROP> 20.40240 -406.40690 258.79941 1.24924 157.65738 DYNA INTERN> 72.69917 115.17747 0.00000 31.42496 35.10847 DYNA EXTERN> -159.22457 -486.38093 0.00000 -268.72205 0.00000 DYNA PRESS> 0.00000 -105.10492 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 -406.69957 240.17094 -646.87051 290.87729 DYNA PROP> 22.16241 -404.80650 247.85227 1.89307 132.66894 DYNA INTERN> 81.95916 120.19452 0.00000 36.46041 31.57853 DYNA EXTERN> -162.43927 -485.19620 0.00000 -269.42765 0.00000 DYNA PRESS> 0.00000 -88.44596 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 -407.42641 253.95423 -661.38064 307.57059 DYNA PROP> 21.27743 -404.80788 260.90996 2.61853 -202.63097 DYNA INTERN> 74.54950 106.94241 0.00000 31.82609 34.90489 DYNA EXTERN> -143.48262 -499.43384 0.00000 -266.68707 0.00000 DYNA PRESS> 0.00000 135.08732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.30932 245.11675 -652.42607 296.86729 AVER PROP> 21.22585 -404.95278 252.18703 2.35653 239.37611 AVER INTERN> 81.50097 109.61903 0.00000 34.75232 33.66394 AVER EXTERN> -154.06292 -485.40210 0.00000 -272.49730 0.00000 AVER PRESS> 0.00000 -159.58408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 500.00000 0.37802 8.50697 8.70420 10.30301 FLUC PROP> 0.62045 0.13952 8.30360 0.38643 253.88663 FLUC INTERN> 6.26502 7.56833 0.00000 3.93458 4.14226 FLUC EXTERN> 6.63049 8.50111 0.00000 3.54971 0.00000 FLUC PRESS> 0.00000 169.25775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.88538909E-04 3.88538909E-04 E AT STEP 0 : -405.14725 -405.14725 CORR. COEFFICIENT : 0.80393293 0.80393293 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42641 253.95423 -661.38064 307.57059 DYNA PROP> 21.27743 -406.13517 260.90996 1.29124 -202.63097 DYNA INTERN> 74.54950 106.94241 0.00000 31.82609 34.90489 DYNA EXTERN> -143.48262 -499.43384 0.00000 -266.68707 0.00000 DYNA PRESS> 0.00000 135.08732 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 -407.48177 250.41113 -657.89290 303.27946 DYNA PROP> 21.22940 -405.15334 257.52283 2.32842 62.85871 DYNA INTERN> 72.19929 111.91758 0.00000 36.21278 32.12517 DYNA EXTERN> -160.75645 -477.36585 0.00000 -272.22542 0.00000 DYNA PRESS> 0.00000 -41.90581 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 -406.93458 223.57771 -630.51229 270.78080 DYNA PROP> 22.55820 -405.25218 231.40200 1.68240 191.95230 DYNA INTERN> 84.35718 105.92465 0.00000 43.66991 42.21991 DYNA EXTERN> -150.34023 -484.90917 0.00000 -271.43454 0.00000 DYNA PRESS> 0.00000 -127.96820 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> 250200 500.40000 -406.93458 223.57771 -630.51229 270.78080 DYNA PROP> 22.55820 -405.98854 231.40200 0.94604 191.95230 DYNA INTERN> 84.35718 105.92465 0.00000 43.66991 42.21991 DYNA EXTERN> -150.34023 -484.90917 0.00000 -271.43454 0.00000 DYNA PRESS> 0.00000 -127.96820 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 -407.97671 255.22869 -663.20541 309.11413 DYNA PROP> 21.76971 -405.16732 262.18594 2.80939 226.74087 DYNA INTERN> 90.86172 105.47943 0.00000 32.38143 26.57879 DYNA EXTERN> -147.01764 -498.61242 0.00000 -272.87671 0.00000 DYNA PRESS> 0.00000 -151.16058 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 -407.40355 255.57918 -662.98272 309.53861 DYNA PROP> 22.14940 -405.20613 262.96549 2.19741 482.26115 DYNA INTERN> 86.36607 104.56913 0.00000 31.86288 28.00563 DYNA EXTERN> -162.54846 -477.08717 0.00000 -274.15080 0.00000 DYNA PRESS> 0.00000 -321.50743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.40355 255.57918 -662.98272 309.53861 DYNA PROP> 22.14940 -406.98423 262.96549 0.41931 482.26115 DYNA INTERN> 86.36607 104.56913 0.00000 31.86288 28.00563 DYNA EXTERN> -162.54846 -477.08717 0.00000 -274.15080 0.00000 DYNA PRESS> 0.00000 -321.50743 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 -407.68976 251.99545 -659.68522 305.19827 DYNA PROP> 20.91049 -404.99077 258.77486 2.69900 33.97595 DYNA INTERN> 79.09588 107.04060 0.00000 31.25104 31.06963 DYNA EXTERN> -157.67955 -479.03563 0.00000 -271.42717 0.00000 DYNA PRESS> 0.00000 -22.65064 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 -407.45630 230.07351 -637.52980 278.64803 DYNA PROP> 21.15562 -405.09828 237.09747 2.35802 641.90950 DYNA INTERN> 85.60818 125.32679 0.00000 35.23094 31.64709 DYNA EXTERN> -159.20893 -481.57406 0.00000 -274.55981 0.00000 DYNA PRESS> 0.00000 -427.93967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.45630 230.07351 -637.52980 278.64803 DYNA PROP> 21.15562 -405.31019 237.09747 2.14610 641.90950 DYNA INTERN> 85.60818 125.32679 0.00000 35.23094 31.64709 DYNA EXTERN> -159.20893 -481.57406 0.00000 -274.55981 0.00000 DYNA PRESS> 0.00000 -427.93967 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 -406.87782 230.95964 -637.83746 279.72124 DYNA PROP> 21.96300 -405.03979 238.32783 1.83803 330.78256 DYNA INTERN> 90.43751 102.65955 0.00000 41.25889 32.58924 DYNA EXTERN> -140.28937 -489.51328 0.00000 -274.98001 0.00000 DYNA PRESS> 0.00000 -220.52170 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 -407.18984 251.15106 -658.34090 304.17561 DYNA PROP> 21.31817 -405.04787 258.28403 2.14197 254.52189 DYNA INTERN> 83.43321 105.80116 0.00000 33.75405 31.14024 DYNA EXTERN> -157.67375 -479.20275 0.00000 -275.59307 0.00000 DYNA PRESS> 0.00000 -169.68126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.18984 251.15106 -658.34090 304.17561 DYNA PROP> 21.31817 -406.61311 258.28403 0.57673 254.52189 DYNA INTERN> 83.43321 105.80116 0.00000 33.75405 31.14024 DYNA EXTERN> -157.67375 -479.20275 0.00000 -275.59307 0.00000 DYNA PRESS> 0.00000 -169.68126 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 -406.95527 246.99774 -653.95301 299.14540 DYNA PROP> 21.90321 -405.16263 254.56879 1.79264 586.36604 DYNA INTERN> 86.93181 106.41092 0.00000 33.49903 35.49775 DYNA EXTERN> -159.65223 -482.02211 0.00000 -274.61817 0.00000 DYNA PRESS> 0.00000 -390.91069 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 -408.05841 239.64890 -647.70730 290.24503 DYNA PROP> 19.42413 -404.98849 245.97215 3.06992 291.19498 DYNA INTERN> 70.66285 121.68457 0.00000 39.19917 28.47794 DYNA EXTERN> -158.37573 -471.20407 0.00000 -278.15204 0.00000 DYNA PRESS> 0.00000 -194.12998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.44653 245.06267 -652.50920 296.80180 AVER PROP> 21.23409 -405.08416 252.14917 2.36237 267.99813 AVER INTERN> 81.46421 108.65409 0.00000 35.42498 32.88758 AVER EXTERN> -153.53798 -484.31692 0.00000 -273.08516 0.00000 AVER PRESS> 0.00000 -178.66542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 502.00000 0.33930 8.01755 8.22351 9.71026 FLUC PROP> 0.61230 0.09054 7.82443 0.35162 238.90487 FLUC INTERN> 6.02406 6.71917 0.00000 4.10575 3.63163 FLUC EXTERN> 7.22778 7.14318 0.00000 2.32718 0.00000 FLUC PRESS> 0.00000 159.26991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.79536604E-05 9.79536604E-05 E AT STEP 0 : -405.13319 -405.13319 CORR. COEFFICIENT : 0.31232171 0.31232171 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.05841 239.64890 -647.70730 290.24503 DYNA PROP> 19.42413 -407.62717 245.97215 0.43124 291.19498 DYNA INTERN> 70.66285 121.68457 0.00000 39.19917 28.47794 DYNA EXTERN> -158.37573 -471.20407 0.00000 -278.15204 0.00000 DYNA PRESS> 0.00000 -194.12998 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 -407.69632 258.35646 -666.05278 312.90225 DYNA PROP> 21.16716 -405.14131 265.22536 2.55501 446.81113 DYNA INTERN> 85.71676 102.39037 0.00000 35.54409 22.56728 DYNA EXTERN> -149.36052 -488.70470 0.00000 -274.20605 0.00000 DYNA PRESS> 0.00000 -297.87408 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 -407.49883 252.73276 -660.23159 306.09124 DYNA PROP> 21.52852 -404.98154 259.58935 2.51729 -46.22689 DYNA INTERN> 81.12721 98.31257 0.00000 35.67983 32.95724 DYNA EXTERN> -139.59558 -495.80902 0.00000 -272.90385 0.00000 DYNA PRESS> 0.00000 30.81793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.49883 252.73276 -660.23159 306.09124 DYNA PROP> 21.52852 -404.82217 259.58935 2.67666 -46.22689 DYNA INTERN> 81.12721 98.31257 0.00000 35.67983 32.95724 DYNA EXTERN> -139.59558 -495.80902 0.00000 -272.90385 0.00000 DYNA PRESS> 0.00000 30.81793 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 -407.69438 253.03531 -660.72969 306.45767 DYNA PROP> 20.47125 -404.90699 259.62850 2.78739 95.95088 DYNA INTERN> 76.90292 99.65775 0.00000 32.19591 30.45189 DYNA EXTERN> -149.03788 -478.69891 0.00000 -272.20138 0.00000 DYNA PRESS> 0.00000 -63.96725 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 -407.41265 237.65373 -645.06638 287.82864 DYNA PROP> 20.24768 -404.80367 244.38098 2.60898 -124.66798 DYNA INTERN> 71.24079 106.31218 0.00000 36.67631 36.05846 DYNA EXTERN> -147.23444 -476.94685 0.00000 -271.17282 0.00000 DYNA PRESS> 0.00000 83.11199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.41265 237.65373 -645.06638 287.82864 DYNA PROP> 20.24768 -408.52379 244.38098 -1.11114 -124.66798 DYNA INTERN> 71.24079 106.31218 0.00000 36.67631 36.05846 DYNA EXTERN> -147.23444 -476.94685 0.00000 -271.17282 0.00000 DYNA PRESS> 0.00000 83.11199 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 -407.18686 254.89808 -662.08494 308.71372 DYNA PROP> 20.80240 -404.78317 261.97940 2.40369 117.73887 DYNA INTERN> 78.34496 118.04484 0.00000 28.79899 27.26052 DYNA EXTERN> -151.45023 -494.49211 0.00000 -268.59190 0.00000 DYNA PRESS> 0.00000 -78.49258 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 -406.33538 228.54182 -634.87719 276.79296 DYNA PROP> 22.59866 -405.01805 236.75723 1.31732 225.25850 DYNA INTERN> 89.55677 115.11663 0.00000 35.72814 31.58970 DYNA EXTERN> -149.97664 -483.24829 0.00000 -273.64350 0.00000 DYNA PRESS> 0.00000 -150.17234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33538 228.54182 -634.87719 276.79296 DYNA PROP> 22.59866 -403.18301 236.75723 3.15237 225.25850 DYNA INTERN> 89.55677 115.11663 0.00000 35.72814 31.58970 DYNA EXTERN> -149.97664 -483.24829 0.00000 -273.64350 0.00000 DYNA PRESS> 0.00000 -150.17234 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 -407.77266 249.06483 -656.83749 301.64892 DYNA PROP> 21.44722 -405.03018 256.19413 2.74248 126.51911 DYNA INTERN> 82.58158 110.75826 0.00000 30.55362 31.58428 DYNA EXTERN> -148.32186 -488.12672 0.00000 -275.86666 0.00000 DYNA PRESS> 0.00000 -84.34607 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 -407.94275 254.39329 -662.33605 308.10235 DYNA PROP> 21.85673 -405.20196 261.72598 2.74079 57.79322 DYNA INTERN> 83.13484 100.07437 0.00000 41.09508 31.66658 DYNA EXTERN> -153.44615 -486.43989 0.00000 -278.42088 0.00000 DYNA PRESS> 0.00000 -38.52881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94275 254.39329 -662.33605 308.10235 DYNA PROP> 21.85673 -403.97504 261.72598 3.96771 57.79322 DYNA INTERN> 83.13484 100.07437 0.00000 41.09508 31.66658 DYNA EXTERN> -153.44615 -486.43989 0.00000 -278.42088 0.00000 DYNA PRESS> 0.00000 -38.52881 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 -407.80188 246.35406 -654.15595 298.36583 DYNA PROP> 21.78885 -405.25995 253.89042 2.54193 271.57418 DYNA INTERN> 81.13407 109.98101 0.00000 31.52015 28.95804 DYNA EXTERN> -152.08938 -476.15400 0.00000 -277.50583 0.00000 DYNA PRESS> 0.00000 -181.04945 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 -408.11505 257.14224 -665.25728 311.43167 DYNA PROP> 21.41088 -405.07766 264.20489 3.03739 389.80744 DYNA INTERN> 83.24912 96.79262 0.00000 28.99582 30.39155 DYNA EXTERN> -148.16602 -481.94108 0.00000 -274.57930 0.00000 DYNA PRESS> 0.00000 -259.87163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.43163 245.73771 -653.16934 297.61935 AVER PROP> 21.39540 -405.02549 252.95833 2.40613 242.04127 AVER INTERN> 82.01446 109.77492 0.00000 33.93127 32.47193 AVER EXTERN> -154.03060 -482.98862 0.00000 -274.34269 0.00000 AVER PRESS> 0.00000 -161.36085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 504.00000 0.41627 8.35836 8.61520 10.12303 FLUC PROP> 0.70482 0.15804 8.14937 0.39911 246.24596 FLUC INTERN> 6.30448 6.92863 0.00000 4.00182 3.73009 FLUC EXTERN> 7.00122 6.83942 0.00000 3.02808 0.00000 FLUC PRESS> 0.00000 164.16397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.01840557E-04 -2.01840557E-04 E AT STEP 0 : -404.92447 -404.92447 CORR. COEFFICIENT : -0.36867274 -0.36867274 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.11505 257.14224 -665.25728 311.43167 DYNA PROP> 21.41088 -408.98159 264.20489 -0.86655 389.80744 DYNA INTERN> 83.24912 96.79262 0.00000 28.99582 30.39155 DYNA EXTERN> -148.16602 -481.94108 0.00000 -274.57930 0.00000 DYNA PRESS> 0.00000 -259.87163 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 -407.96535 244.23950 -652.20485 295.80484 DYNA PROP> 20.81168 -404.97212 251.36093 2.99323 492.07204 DYNA INTERN> 76.32274 108.05828 0.00000 33.65084 31.00445 DYNA EXTERN> -155.52977 -471.21150 0.00000 -274.49990 0.00000 DYNA PRESS> 0.00000 -328.04802 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 -407.62425 247.39945 -655.02370 299.63193 DYNA PROP> 22.05238 -405.18616 254.92552 2.43809 324.46260 DYNA INTERN> 88.94298 103.70089 0.00000 33.62909 34.24328 DYNA EXTERN> -150.78158 -488.07675 0.00000 -276.68160 0.00000 DYNA PRESS> 0.00000 -216.30840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.62425 247.39945 -655.02370 299.63193 DYNA PROP> 22.05238 -406.00322 254.92552 1.62102 324.46260 DYNA INTERN> 88.94298 103.70089 0.00000 33.62909 34.24328 DYNA EXTERN> -150.78158 -488.07675 0.00000 -276.68160 0.00000 DYNA PRESS> 0.00000 -216.30840 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 -408.38915 242.10912 -650.49827 293.22467 DYNA PROP> 21.53761 -405.50756 249.17436 2.88159 439.19457 DYNA INTERN> 89.51623 100.61477 0.00000 28.15880 38.16466 DYNA EXTERN> -152.82171 -471.20660 0.00000 -282.92442 0.00000 DYNA PRESS> 0.00000 -292.79638 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 -408.02236 248.94311 -656.96547 301.50150 DYNA PROP> 21.89109 -405.28710 256.08809 2.73526 -24.61985 DYNA INTERN> 88.62071 109.30713 0.00000 33.01442 29.58201 DYNA EXTERN> -155.50454 -486.67660 0.00000 -275.30861 0.00000 DYNA PRESS> 0.00000 16.41324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.02236 248.94311 -656.96547 301.50150 DYNA PROP> 21.89109 -408.83958 256.08809 -0.81721 -24.61985 DYNA INTERN> 88.62071 109.30713 0.00000 33.01442 29.58201 DYNA EXTERN> -155.50454 -486.67660 0.00000 -275.30861 0.00000 DYNA PRESS> 0.00000 16.41324 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 -407.88112 255.72443 -663.60555 309.71453 DYNA PROP> 21.92471 -405.32292 263.13197 2.55820 587.68874 DYNA INTERN> 88.07100 110.98513 0.00000 29.60196 25.90299 DYNA EXTERN> -160.34015 -485.57810 0.00000 -272.24839 0.00000 DYNA PRESS> 0.00000 -391.79249 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 -407.67409 246.29725 -653.97134 298.29703 DYNA PROP> 22.05247 -405.36393 253.80694 2.31015 533.33222 DYNA INTERN> 83.22999 98.80692 0.00000 33.84408 36.59793 DYNA EXTERN> -145.29341 -484.31250 0.00000 -276.84434 0.00000 DYNA PRESS> 0.00000 -355.55481 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> 252600 505.20000 -407.67409 246.29725 -653.97134 298.29703 DYNA PROP> 22.05247 -405.58358 253.80694 2.09051 533.33222 DYNA INTERN> 83.22999 98.80692 0.00000 33.84408 36.59793 DYNA EXTERN> -145.29341 -484.31250 0.00000 -276.84434 0.00000 DYNA PRESS> 0.00000 -355.55481 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 -407.51171 232.95251 -640.46422 282.13486 DYNA PROP> 22.13978 -405.12605 240.59870 2.38566 3.57508 DYNA INTERN> 77.04995 121.70276 0.00000 35.29577 32.04579 DYNA EXTERN> -145.00199 -484.37006 0.00000 -277.18644 0.00000 DYNA PRESS> 0.00000 -2.38339 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 -407.47494 241.86256 -649.33751 292.92606 DYNA PROP> 21.83101 -404.93730 249.28229 2.53764 209.69981 DYNA INTERN> 90.80513 97.32695 0.00000 36.31390 30.80407 DYNA EXTERN> -143.87797 -487.48914 0.00000 -273.22044 0.00000 DYNA PRESS> 0.00000 -139.79987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.47494 241.86256 -649.33751 292.92606 DYNA PROP> 21.83101 -405.93752 249.28229 1.53742 209.69981 DYNA INTERN> 90.80513 97.32695 0.00000 36.31390 30.80407 DYNA EXTERN> -143.87797 -487.48914 0.00000 -273.22044 0.00000 DYNA PRESS> 0.00000 -139.79987 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 -407.28074 238.78738 -646.06812 289.20163 DYNA PROP> 21.90378 -404.89739 246.08945 2.38335 17.36771 DYNA INTERN> 81.03704 111.39734 0.00000 30.03383 39.74356 DYNA EXTERN> -157.35612 -478.34618 0.00000 -272.57761 0.00000 DYNA PRESS> 0.00000 -11.57847 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 -406.63354 231.25402 -637.88756 280.07778 DYNA PROP> 23.66808 -404.97655 239.45066 1.65698 84.91192 DYNA INTERN> 98.33243 104.75148 0.00000 38.22079 32.52462 DYNA EXTERN> -163.86114 -473.90603 0.00000 -273.94970 0.00000 DYNA PRESS> 0.00000 -56.60795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.64033 243.39739 -651.03771 294.78493 AVER PROP> 22.03291 -405.15066 250.86391 2.48967 257.01797 AVER INTERN> 85.99666 107.81601 0.00000 32.90927 32.99310 AVER EXTERN> -153.92142 -481.00282 0.00000 -275.82851 0.00000 AVER PRESS> 0.00000 -171.34531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 506.00000 0.43554 8.10261 8.35812 9.81328 FLUC PROP> 0.65578 0.21132 7.86170 0.41600 258.52683 FLUC INTERN> 6.26453 6.85755 0.00000 3.45954 3.72389 FLUC EXTERN> 6.94864 7.36394 0.00000 2.52160 0.00000 FLUC PRESS> 0.00000 172.35122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.93037925E-04 2.93037925E-04 E AT STEP 0 : -405.29733 -405.29733 CORR. COEFFICIENT : 0.40031057 0.40031057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.63354 231.25402 -637.88756 280.07778 DYNA PROP> 23.66808 -402.02483 239.45066 4.60871 84.91192 DYNA INTERN> 98.33243 104.75148 0.00000 38.22079 32.52462 DYNA EXTERN> -163.86114 -473.90603 0.00000 -273.94970 0.00000 DYNA PRESS> 0.00000 -56.60795 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 -408.04407 239.18370 -647.22777 289.68162 DYNA PROP> 21.42388 -405.00406 246.10491 3.04001 679.64016 DYNA INTERN> 88.66824 108.60202 0.00000 37.25572 41.80505 DYNA EXTERN> -165.31101 -482.64194 0.00000 -275.60584 0.00000 DYNA PRESS> 0.00000 -453.09344 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 -407.27063 249.14997 -656.42060 301.75203 DYNA PROP> 22.06635 -404.88830 256.52016 2.38233 97.68263 DYNA INTERN> 79.74018 113.63171 0.00000 28.42784 35.24388 DYNA EXTERN> -160.75418 -482.92060 0.00000 -269.78945 0.00000 DYNA PRESS> 0.00000 -65.12176 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> 253200 506.40000 -407.27063 249.14997 -656.42060 301.75203 DYNA PROP> 22.06635 -404.56186 256.52016 2.70877 97.68263 DYNA INTERN> 79.74018 113.63171 0.00000 28.42784 35.24388 DYNA EXTERN> -160.75418 -482.92060 0.00000 -269.78945 0.00000 DYNA PRESS> 0.00000 -65.12176 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 -407.27024 242.31115 -649.58139 293.46935 DYNA PROP> 21.37964 -404.91197 249.60016 2.35827 462.11289 DYNA INTERN> 81.48290 120.47061 0.00000 30.16654 35.23235 DYNA EXTERN> -160.00541 -485.49649 0.00000 -271.43189 0.00000 DYNA PRESS> 0.00000 -308.07526 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 -407.31022 248.21493 -655.52515 300.61958 DYNA PROP> 21.89308 -404.99287 255.51844 2.31735 241.12628 DYNA INTERN> 88.53233 103.70266 0.00000 38.01067 32.33459 DYNA EXTERN> -159.37241 -486.74994 0.00000 -271.98305 0.00000 DYNA PRESS> 0.00000 -160.75085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31022 248.21493 -655.52515 300.61958 DYNA PROP> 21.89308 -401.58933 255.51844 5.72089 241.12628 DYNA INTERN> 88.53233 103.70266 0.00000 38.01067 32.33459 DYNA EXTERN> -159.37241 -486.74994 0.00000 -271.98305 0.00000 DYNA PRESS> 0.00000 -160.75085 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 -406.82342 237.22738 -644.05080 287.31227 DYNA PROP> 22.89735 -405.19429 245.02546 1.62913 257.52218 DYNA INTERN> 96.07731 115.29881 0.00000 29.06463 36.35615 DYNA EXTERN> -157.70020 -490.03230 0.00000 -273.11521 0.00000 DYNA PRESS> 0.00000 -171.68146 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 -407.24192 253.27102 -660.51294 306.74314 DYNA PROP> 21.09522 -404.95439 260.39946 2.28753 179.37646 DYNA INTERN> 73.40891 117.40060 0.00000 32.93874 35.27397 DYNA EXTERN> -158.58856 -489.40201 0.00000 -271.54460 0.00000 DYNA PRESS> 0.00000 -119.58431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24192 253.27102 -660.51294 306.74314 DYNA PROP> 21.09522 -405.91374 260.39946 1.32818 179.37646 DYNA INTERN> 73.40891 117.40060 0.00000 32.93874 35.27397 DYNA EXTERN> -158.58856 -489.40201 0.00000 -271.54460 0.00000 DYNA PRESS> 0.00000 -119.58431 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 -407.77607 260.98430 -668.76036 316.08489 DYNA PROP> 20.58091 -404.78512 267.59950 2.99095 492.61408 DYNA INTERN> 73.30600 109.61530 0.00000 33.55918 31.13153 DYNA EXTERN> -162.68487 -482.90810 0.00000 -270.77940 0.00000 DYNA PRESS> 0.00000 -328.40939 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 -407.28738 253.78578 -661.07315 307.36658 DYNA PROP> 20.95714 -404.87055 260.75665 2.41683 51.02995 DYNA INTERN> 72.94592 106.18240 0.00000 30.24346 45.89546 DYNA EXTERN> -165.42415 -478.73078 0.00000 -272.18546 0.00000 DYNA PRESS> 0.00000 -34.01996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28738 253.78578 -661.07315 307.36658 DYNA PROP> 20.95714 -405.43822 260.75665 1.84916 51.02995 DYNA INTERN> 72.94592 106.18240 0.00000 30.24346 45.89546 DYNA EXTERN> -165.42415 -478.73078 0.00000 -272.18546 0.00000 DYNA PRESS> 0.00000 -34.01996 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 -407.72615 239.77126 -647.49741 290.39323 DYNA PROP> 20.75178 -405.01846 246.49672 2.70769 -143.40113 DYNA INTERN> 80.40586 107.97281 0.00000 32.95445 34.14598 DYNA EXTERN> -154.52496 -472.92138 0.00000 -275.53018 0.00000 DYNA PRESS> 0.00000 95.60075 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 -407.16158 240.49589 -647.65747 291.27085 DYNA PROP> 21.71211 -405.01763 247.53224 2.14395 645.94959 DYNA INTERN> 84.93687 99.37726 0.00000 31.71802 37.25025 DYNA EXTERN> -155.95797 -471.60181 0.00000 -273.38008 0.00000 DYNA PRESS> 0.00000 -430.63306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.37085 246.18004 -653.55088 298.15506 AVER PROP> 21.69377 -404.97752 253.35883 2.39333 241.10190 AVER INTERN> 84.03160 108.26487 0.00000 33.31306 34.16630 AVER EXTERN> -157.49589 -483.53908 0.00000 -272.29175 0.00000 AVER PRESS> 0.00000 -160.73460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 508.00000 0.43118 8.59205 8.86827 10.40606 FLUC PROP> 0.74146 0.10478 8.34754 0.46092 311.33631 FLUC INTERN> 6.54546 6.94812 0.00000 3.62050 4.00583 FLUC EXTERN> 6.69343 6.65810 0.00000 1.93895 0.00000 FLUC PRESS> 0.00000 207.55754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.90883109E-06 -7.90883109E-06 E AT STEP 0 : -404.97356 -404.97356 CORR. COEFFICIENT : -2.17889892E-02 -2.17889892E-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 -407.16158 240.49589 -647.65747 291.27085 DYNA PROP> 21.71211 -403.43937 247.53224 3.72220 645.94959 DYNA INTERN> 84.93687 99.37726 0.00000 31.71802 37.25025 DYNA EXTERN> -155.95797 -471.60181 0.00000 -273.38008 0.00000 DYNA PRESS> 0.00000 -430.63306 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 -407.17541 250.22077 -657.39618 303.04890 DYNA PROP> 21.59767 -405.09079 257.15526 2.08462 377.82370 DYNA INTERN> 81.71884 105.18378 0.00000 31.28738 37.64430 DYNA EXTERN> -157.88075 -481.12772 0.00000 -274.22200 0.00000 DYNA PRESS> 0.00000 -251.88247 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 -407.09311 244.30965 -651.40276 295.88980 DYNA PROP> 21.36050 -405.09611 251.38902 1.99700 -89.07526 DYNA INTERN> 82.26701 102.74173 0.00000 37.23970 33.30318 DYNA EXTERN> -156.79732 -476.91178 0.00000 -273.24528 0.00000 DYNA PRESS> 0.00000 59.38351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.09311 244.30965 -651.40276 295.88980 DYNA PROP> 21.36050 -406.19386 251.38902 0.89925 -89.07526 DYNA INTERN> 82.26701 102.74173 0.00000 37.23970 33.30318 DYNA EXTERN> -156.79732 -476.91178 0.00000 -273.24528 0.00000 DYNA PRESS> 0.00000 59.38351 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 -407.31077 245.85712 -653.16789 297.76397 DYNA PROP> 20.94254 -404.82146 252.42974 2.48931 652.64231 DYNA INTERN> 85.20125 109.28609 0.00000 34.66375 34.96422 DYNA EXTERN> -171.02124 -471.49066 0.00000 -274.77129 0.00000 DYNA PRESS> 0.00000 -435.09488 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 -406.84195 243.35218 -650.19413 294.73018 DYNA PROP> 21.22740 -404.98096 250.26136 1.86098 423.90294 DYNA INTERN> 85.45254 99.69676 0.00000 31.60930 43.76235 DYNA EXTERN> -152.87907 -484.07664 0.00000 -273.75938 0.00000 DYNA PRESS> 0.00000 -282.60196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.84195 243.35218 -650.19413 294.73018 DYNA PROP> 21.22740 -407.19410 250.26136 -0.35215 423.90294 DYNA INTERN> 85.45254 99.69676 0.00000 31.60930 43.76235 DYNA EXTERN> -152.87907 -484.07664 0.00000 -273.75938 0.00000 DYNA PRESS> 0.00000 -282.60196 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 -407.15412 246.85392 -654.00804 298.97122 DYNA PROP> 20.89413 -404.89771 253.43696 2.25641 -14.83784 DYNA INTERN> 78.58673 99.36115 0.00000 34.55248 31.07107 DYNA EXTERN> -144.80808 -479.85184 0.00000 -272.91956 0.00000 DYNA PRESS> 0.00000 9.89189 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 -406.97304 250.38707 -657.36011 303.25032 DYNA PROP> 21.36173 -404.82014 257.29334 2.15289 348.97748 DYNA INTERN> 77.97378 110.47191 0.00000 34.32783 34.48585 DYNA EXTERN> -158.99760 -481.10996 0.00000 -274.51192 0.00000 DYNA PRESS> 0.00000 -232.65165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.97304 250.38707 -657.36011 303.25032 DYNA PROP> 21.36173 -401.89398 257.29334 5.07906 348.97748 DYNA INTERN> 77.97378 110.47191 0.00000 34.32783 34.48585 DYNA EXTERN> -158.99760 -481.10996 0.00000 -274.51192 0.00000 DYNA PRESS> 0.00000 -232.65165 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 -406.67872 239.29341 -645.97213 289.81449 DYNA PROP> 22.15581 -405.00519 246.68357 1.67354 483.01066 DYNA INTERN> 89.49559 100.71071 0.00000 22.36532 44.55886 DYNA EXTERN> -157.23355 -468.00862 0.00000 -277.86044 0.00000 DYNA PRESS> 0.00000 -322.00711 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 -407.72202 251.20362 -658.92563 304.23926 DYNA PROP> 20.38253 -404.91823 257.56576 2.80379 594.11752 DYNA INTERN> 80.19718 107.98788 0.00000 29.64605 27.72012 DYNA EXTERN> -157.79025 -470.45000 0.00000 -276.23661 0.00000 DYNA PRESS> 0.00000 -396.07834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.72202 251.20362 -658.92563 304.23926 DYNA PROP> 20.38253 -404.87243 257.56576 2.84958 594.11752 DYNA INTERN> 80.19718 107.98788 0.00000 29.64605 27.72012 DYNA EXTERN> -157.79025 -470.45000 0.00000 -276.23661 0.00000 DYNA PRESS> 0.00000 -396.07834 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 -407.40673 257.04684 -664.45357 311.31614 DYNA PROP> 20.76101 -405.06254 263.74191 2.34419 307.03032 DYNA INTERN> 77.67229 101.85194 0.00000 23.34492 37.19139 DYNA EXTERN> -151.31596 -475.82739 0.00000 -277.37075 0.00000 DYNA PRESS> 0.00000 -204.68688 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 -407.78097 259.06399 -666.84495 313.75915 DYNA PROP> 19.82471 -404.91680 265.31078 2.86417 81.16490 DYNA INTERN> 70.91981 108.39645 0.00000 27.49600 30.92978 DYNA EXTERN> -154.32770 -471.84828 0.00000 -278.41102 0.00000 DYNA PRESS> 0.00000 -54.10993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.19513 243.90646 -651.10158 295.40147 AVER PROP> 21.06892 -404.93586 250.68543 2.25927 263.95737 AVER INTERN> 81.94562 106.75650 0.00000 31.55573 35.29210 AVER EXTERN> -156.68388 -475.00143 0.00000 -274.96623 0.00000 AVER PRESS> 0.00000 -175.97158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 510.00000 0.36942 8.25883 8.48327 10.00249 FLUC PROP> 0.65412 0.10230 8.05857 0.38434 279.41307 FLUC INTERN> 6.11725 6.77301 0.00000 3.85511 4.04534 FLUC EXTERN> 7.51434 6.21189 0.00000 2.22987 0.00000 FLUC PRESS> 0.00000 186.27538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98522013E-05 1.98522013E-05 E AT STEP 0 : -404.94579 -404.94579 CORR. COEFFICIENT : 5.60195198E-02 5.60195198E-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> 255000 510.00000 -407.78097 259.06399 -666.84495 313.75915 DYNA PROP> 19.82471 -406.89839 265.31078 0.88258 81.16490 DYNA INTERN> 70.91981 108.39645 0.00000 27.49600 30.92978 DYNA EXTERN> -154.32770 -471.84828 0.00000 -278.41102 0.00000 DYNA PRESS> 0.00000 -54.10993 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 -406.35451 229.77482 -636.12932 278.28627 DYNA PROP> 22.08331 -405.02238 237.44379 1.33213 402.91039 DYNA INTERN> 83.19749 111.91946 0.00000 31.90582 36.54120 DYNA EXTERN> -153.90882 -471.10666 0.00000 -274.67781 0.00000 DYNA PRESS> 0.00000 -268.60692 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 -407.21699 245.88760 -653.10459 297.80089 DYNA PROP> 20.97266 -405.00436 252.60959 2.21263 445.47269 DYNA INTERN> 79.85229 109.27664 0.00000 31.04148 34.56529 DYNA EXTERN> -154.93426 -474.20996 0.00000 -278.69607 0.00000 DYNA PRESS> 0.00000 -296.98179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21699 245.88760 -653.10459 297.80089 DYNA PROP> 20.97266 -402.76110 252.60959 4.45589 445.47269 DYNA INTERN> 79.85229 109.27664 0.00000 31.04148 34.56529 DYNA EXTERN> -154.93426 -474.20996 0.00000 -278.69607 0.00000 DYNA PRESS> 0.00000 -296.98179 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 -407.41461 236.25199 -643.66660 286.13095 DYNA PROP> 20.71034 -405.00469 242.82370 2.40991 847.05567 DYNA INTERN> 86.90420 98.88908 0.00000 47.85584 34.22363 DYNA EXTERN> -154.20237 -480.37367 0.00000 -276.96331 0.00000 DYNA PRESS> 0.00000 -564.70378 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 -407.42378 247.36934 -654.79313 299.59546 DYNA PROP> 20.60499 -404.75294 253.80030 2.67084 627.92656 DYNA INTERN> 86.43586 102.44593 0.00000 38.35982 31.08178 DYNA EXTERN> -150.03157 -488.62766 0.00000 -274.45729 0.00000 DYNA PRESS> 0.00000 -418.61770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42378 247.36934 -654.79313 299.59546 DYNA PROP> 20.60499 -408.29485 253.80030 -0.87107 627.92656 DYNA INTERN> 86.43586 102.44593 0.00000 38.35982 31.08178 DYNA EXTERN> -150.03157 -488.62766 0.00000 -274.45729 0.00000 DYNA PRESS> 0.00000 -418.61770 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 -407.90197 259.67550 -667.57747 314.49977 DYNA PROP> 19.69844 -404.68317 265.68084 3.21881 -100.66762 DYNA INTERN> 73.07524 101.88114 0.00000 33.88469 33.52464 DYNA EXTERN> -154.47567 -485.52502 0.00000 -269.94250 0.00000 DYNA PRESS> 0.00000 67.11175 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 -406.96484 244.89894 -651.86378 296.60349 DYNA PROP> 21.51930 -404.77685 252.03761 2.18799 386.52313 DYNA INTERN> 92.59900 102.85524 0.00000 37.03475 31.93951 DYNA EXTERN> -165.68137 -478.24346 0.00000 -272.36746 0.00000 DYNA PRESS> 0.00000 -257.68209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.96484 244.89894 -651.86378 296.60349 DYNA PROP> 21.51930 -403.71068 252.03761 3.25416 386.52313 DYNA INTERN> 92.59900 102.85524 0.00000 37.03475 31.93951 DYNA EXTERN> -165.68137 -478.24346 0.00000 -272.36746 0.00000 DYNA PRESS> 0.00000 -257.68209 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 -406.90863 246.43556 -653.34419 298.46454 DYNA PROP> 21.28105 -404.75900 253.63998 2.14963 452.80486 DYNA INTERN> 77.89739 110.14194 0.00000 39.05174 36.57474 DYNA EXTERN> -148.11903 -500.93201 0.00000 -267.95895 0.00000 DYNA PRESS> 0.00000 -301.86991 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 -406.85556 236.31091 -643.16647 286.20231 DYNA PROP> 21.60301 -404.87056 243.62019 1.98500 412.56909 DYNA INTERN> 82.99619 111.17753 0.00000 49.93098 36.91388 DYNA EXTERN> -165.23974 -489.85274 0.00000 -269.09256 0.00000 DYNA PRESS> 0.00000 -275.04606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.85556 236.31091 -643.16647 286.20231 DYNA PROP> 21.60301 -402.98197 243.62019 3.87359 412.56909 DYNA INTERN> 82.99619 111.17753 0.00000 49.93098 36.91388 DYNA EXTERN> -165.23974 -489.85274 0.00000 -269.09256 0.00000 DYNA PRESS> 0.00000 -275.04606 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 -407.33441 254.86215 -662.19655 308.67020 DYNA PROP> 21.07611 -404.79667 261.65812 2.53774 233.85532 DYNA INTERN> 82.40155 108.51945 0.00000 32.87888 29.98022 DYNA EXTERN> -165.32182 -476.42835 0.00000 -274.22649 0.00000 DYNA PRESS> 0.00000 -155.90355 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 -406.95384 253.34281 -660.29665 306.83009 DYNA PROP> 21.44070 -404.68566 260.47949 2.26817 269.39706 DYNA INTERN> 80.30062 103.78897 0.00000 30.14719 32.30607 DYNA EXTERN> -162.45601 -471.58412 0.00000 -272.79937 0.00000 DYNA PRESS> 0.00000 -179.59804 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 512.00000 -407.12664 244.16916 -651.29581 295.71964 AVER PROP> 21.08852 -404.83070 251.05726 2.29594 235.53142 AVER INTERN> 82.25905 107.68455 0.00000 37.20074 33.18951 AVER EXTERN> -156.47564 -482.20535 0.00000 -272.94866 0.00000 AVER PRESS> 0.00000 -157.02095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 512.00000 0.39741 8.62656 8.89002 10.44785 FLUC PROP> 0.67681 0.11116 8.36839 0.42503 263.53680 FLUC INTERN> 6.60816 7.00996 0.00000 5.15354 3.95262 FLUC EXTERN> 6.74524 8.25701 0.00000 3.34159 0.00000 FLUC PRESS> 0.00000 175.69120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59876242E-04 2.59876242E-04 E AT STEP 0 : -404.96077 -404.96077 CORR. COEFFICIENT : 0.67489287 0.67489287 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.95384 253.34281 -660.29665 306.83009 DYNA PROP> 21.44070 -404.32804 260.47949 2.62580 269.39706 DYNA INTERN> 80.30062 103.78897 0.00000 30.14719 32.30607 DYNA EXTERN> -162.45601 -471.58412 0.00000 -272.79937 0.00000 DYNA PRESS> 0.00000 -179.59804 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 -406.72098 245.28815 -652.00913 297.07488 DYNA PROP> 21.75395 -404.73827 252.75985 1.98271 342.42673 DYNA INTERN> 85.31998 110.03900 0.00000 38.99232 34.03818 DYNA EXTERN> -160.84914 -482.84025 0.00000 -276.70923 0.00000 DYNA PRESS> 0.00000 -228.28449 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 -407.56873 244.13845 -651.70718 295.68244 DYNA PROP> 20.73304 -404.72286 250.84945 2.84588 120.68279 DYNA INTERN> 76.00397 102.24536 0.00000 41.71368 31.87571 DYNA EXTERN> -141.09892 -490.30417 0.00000 -272.14281 0.00000 DYNA PRESS> 0.00000 -80.45520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.56873 244.13845 -651.70718 295.68244 DYNA PROP> 20.73304 -404.03302 250.84945 3.53571 120.68279 DYNA INTERN> 76.00397 102.24536 0.00000 41.71368 31.87571 DYNA EXTERN> -141.09892 -490.30417 0.00000 -272.14281 0.00000 DYNA PRESS> 0.00000 -80.45520 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 -407.40332 249.26639 -656.66971 301.89303 DYNA PROP> 21.14543 -404.81107 256.25841 2.59224 304.74057 DYNA INTERN> 80.76791 105.16393 0.00000 30.86022 34.19313 DYNA EXTERN> -151.72491 -480.53255 0.00000 -275.39744 0.00000 DYNA PRESS> 0.00000 -203.16038 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 -407.17270 235.37913 -642.55182 285.07380 DYNA PROP> 21.34748 -404.73442 242.56262 2.43828 259.98450 DYNA INTERN> 74.53098 120.64775 0.00000 38.65089 36.37598 DYNA EXTERN> -162.61221 -479.09537 0.00000 -271.04984 0.00000 DYNA PRESS> 0.00000 -173.32300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.17270 235.37913 -642.55182 285.07380 DYNA PROP> 21.34748 -403.61166 242.56262 3.56104 259.98450 DYNA INTERN> 74.53098 120.64775 0.00000 38.65089 36.37598 DYNA EXTERN> -162.61221 -479.09537 0.00000 -271.04984 0.00000 DYNA PRESS> 0.00000 -173.32300 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 -407.78845 247.83332 -655.62177 300.15740 DYNA PROP> 20.72833 -404.61421 254.48686 3.17425 -299.72100 DYNA INTERN> 71.98329 114.05693 0.00000 26.36517 38.61174 DYNA EXTERN> -150.41662 -485.46568 0.00000 -270.75660 0.00000 DYNA PRESS> 0.00000 199.81400 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 -407.54175 250.75884 -658.30058 303.70057 DYNA PROP> 21.09432 -404.77563 257.52198 2.76612 -192.80670 DYNA INTERN> 86.45715 97.56988 0.00000 34.37023 37.13611 DYNA EXTERN> -160.81360 -479.69907 0.00000 -273.32129 0.00000 DYNA PRESS> 0.00000 128.53780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54175 250.75884 -658.30058 303.70057 DYNA PROP> 21.09432 -406.31712 257.52198 1.22463 -192.80670 DYNA INTERN> 86.45715 97.56988 0.00000 34.37023 37.13611 DYNA EXTERN> -160.81360 -479.69907 0.00000 -273.32129 0.00000 DYNA PRESS> 0.00000 128.53780 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 -406.66840 248.24109 -654.90949 300.65127 DYNA PROP> 21.58508 -404.43690 255.42492 2.23150 380.27120 DYNA INTERN> 91.49101 96.49173 0.00000 41.16155 27.82932 DYNA EXTERN> -162.11094 -479.86763 0.00000 -269.90453 0.00000 DYNA PRESS> 0.00000 -253.51414 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 -407.01151 241.78876 -648.80027 292.83668 DYNA PROP> 21.05118 -404.49690 248.72723 2.51461 898.87420 DYNA INTERN> 86.35009 97.11354 0.00000 37.16913 37.29403 DYNA EXTERN> -157.67499 -477.13706 0.00000 -271.91500 0.00000 DYNA PRESS> 0.00000 -599.24947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.01151 241.78876 -648.80027 292.83668 DYNA PROP> 21.05118 -408.72954 248.72723 -1.71803 898.87420 DYNA INTERN> 86.35009 97.11354 0.00000 37.16913 37.29403 DYNA EXTERN> -157.67499 -477.13706 0.00000 -271.91500 0.00000 DYNA PRESS> 0.00000 -599.24947 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 -406.83933 240.99499 -647.83433 291.87532 DYNA PROP> 21.26140 -404.58915 248.17410 2.25018 161.10229 DYNA INTERN> 78.42352 110.34935 0.00000 35.85504 32.93134 DYNA EXTERN> -164.83711 -468.04418 0.00000 -272.51228 0.00000 DYNA PRESS> 0.00000 -107.40153 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 -406.96383 242.07993 -649.04376 293.18932 DYNA PROP> 21.39597 -404.66379 249.17716 2.30004 77.51425 DYNA INTERN> 84.36287 104.71002 0.00000 39.21005 29.96101 DYNA EXTERN> -153.54375 -480.51423 0.00000 -273.22972 0.00000 DYNA PRESS> 0.00000 -51.67617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.04332 242.75040 -649.79372 294.00135 AVER PROP> 21.45730 -404.66616 249.88090 2.37716 261.37868 AVER INTERN> 83.19320 104.93737 0.00000 38.05482 34.57058 AVER EXTERN> -156.45638 -481.08061 0.00000 -273.01271 0.00000 AVER PRESS> 0.00000 -174.25246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 514.00000 0.39166 8.66956 8.92396 10.49993 FLUC PROP> 0.62698 0.12099 8.43484 0.40275 279.50565 FLUC INTERN> 6.42352 6.51043 0.00000 4.49983 4.25662 FLUC EXTERN> 5.89266 5.65590 0.00000 1.94580 0.00000 FLUC PRESS> 0.00000 186.33710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.53882327E-04 2.53882327E-04 E AT STEP 0 : -404.79323 -404.79323 CORR. COEFFICIENT : 0.60577078 0.60577078 VELOCITIES HAVE BEEN SCALED - 1.03462 OLD TEMPERATURE - 293.1893 NEW TEMPERATURE - 313.8438 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.4855305 VELOCITY : 1.34334137E-14 1.88920322E-14 -2.06452296E-03 ANGULAR MOMENTUM : -67.025497 -270.81173 -7.66655492E-10 KINETIC ENERGY : 7.49552819E-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> 257000 514.00000 -389.98275 259.06101 -649.04376 313.75555 DYNA PROP> 21.39597 -387.61440 266.16533 2.36835 79.93966 DYNA INTERN> 84.36287 104.71002 0.00000 39.21005 29.96101 DYNA EXTERN> -153.54375 -480.51423 0.00000 -273.22972 0.00000 DYNA PRESS> 0.00000 -53.29310 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 -389.36020 250.70445 -640.06465 303.63470 DYNA PROP> 22.35891 -387.42373 258.40713 1.93647 153.81816 DYNA INTERN> 88.46379 99.55410 0.00000 43.07598 34.20847 DYNA EXTERN> -148.29615 -490.08969 0.00000 -266.98116 0.00000 DYNA PRESS> 0.00000 -102.54544 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 -389.69432 257.34076 -647.03509 311.67211 DYNA PROP> 21.19051 -387.42767 264.49937 2.26665 -382.95427 DYNA INTERN> 84.38937 111.12346 0.00000 34.59062 39.30707 DYNA EXTERN> -153.29203 -491.08281 0.00000 -272.07076 0.00000 DYNA PRESS> 0.00000 255.30284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97783 OLD TEMPERATURE - 311.6721 NEW TEMPERATURE - 298.0074 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.4919661 VELOCITY : -2.78044593E-15 -1.76516208E-16 -1.67620178E-03 ANGULAR MOMENTUM : 26.191997 3.9555311 1.12091062E-11 KINETIC ENERGY : 4.94100623E-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> 257200 514.40000 -400.98248 246.05261 -647.03509 298.00074 DYNA PROP> 21.19051 -398.59692 253.20704 2.38556 -384.45806 DYNA INTERN> 84.38937 111.12346 0.00000 34.59062 39.30707 DYNA EXTERN> -153.29203 -491.08281 0.00000 -272.07076 0.00000 DYNA PRESS> 0.00000 256.30537 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 -400.98603 242.97137 -643.95739 294.26896 DYNA PROP> 21.07405 -398.62346 249.76763 2.36257 -46.83089 DYNA INTERN> 86.17549 107.75974 0.00000 40.76575 34.66269 DYNA EXTERN> -163.54868 -478.21510 0.00000 -271.55728 0.00000 DYNA PRESS> 0.00000 31.22059 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 -401.30319 248.94561 -650.24880 301.50452 DYNA PROP> 20.50833 -398.62904 255.50086 2.67416 459.34155 DYNA INTERN> 79.50424 114.00664 0.00000 33.42157 35.73219 DYNA EXTERN> -153.76205 -491.85913 0.00000 -267.29225 0.00000 DYNA PRESS> 0.00000 -306.22770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30319 248.94561 -650.24880 301.50452 DYNA PROP> 20.50833 -401.70053 255.50086 -0.39734 459.34155 DYNA INTERN> 79.50424 114.00664 0.00000 33.42157 35.73219 DYNA EXTERN> -153.76205 -491.85913 0.00000 -267.29225 0.00000 DYNA PRESS> 0.00000 -306.22770 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 -401.19267 253.81337 -655.00604 307.39999 DYNA PROP> 20.28090 -398.65130 260.29728 2.54137 638.02361 DYNA INTERN> 76.79030 113.30797 0.00000 40.36920 32.43720 DYNA EXTERN> -172.99966 -473.80054 0.00000 -271.11052 0.00000 DYNA PRESS> 0.00000 -425.34907 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 -401.07279 251.52821 -652.60100 304.63238 DYNA PROP> 20.96065 -398.82064 258.26897 2.25214 367.22776 DYNA INTERN> 81.12214 111.67688 0.00000 34.62150 29.06815 DYNA EXTERN> -162.66400 -474.44258 0.00000 -271.98308 0.00000 DYNA PRESS> 0.00000 -244.81850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99102 OLD TEMPERATURE - 304.6324 NEW TEMPERATURE - 299.1861 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.5188271 VELOCITY : 1.55821639E-15 1.61370126E-15 -1.34516139E-03 ANGULAR MOMENTUM : 54.474755 39.112422 2.08741103E-11 KINETIC ENERGY : 3.18208369E-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 -405.57648 247.02452 -652.60100 299.17784 DYNA PROP> 20.96065 -403.32708 253.76392 2.24940 366.69627 DYNA INTERN> 81.12214 111.67688 0.00000 34.62150 29.06815 DYNA EXTERN> -162.66400 -474.44258 0.00000 -271.98308 0.00000 DYNA PRESS> 0.00000 -244.46418 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 -405.86300 250.31483 -656.17784 303.16283 DYNA PROP> 20.68539 -403.42182 256.80277 2.44119 296.30334 DYNA INTERN> 84.03225 104.60946 0.00000 37.45496 31.90293 DYNA EXTERN> -165.84982 -476.45647 0.00000 -271.87114 0.00000 DYNA PRESS> 0.00000 -197.53556 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 -405.21237 226.69903 -631.91140 274.56111 DYNA PROP> 21.61105 -403.48567 233.99037 1.72670 95.30675 DYNA INTERN> 86.34182 117.81730 0.00000 32.12722 36.25838 DYNA EXTERN> -145.95559 -490.85241 0.00000 -267.64812 0.00000 DYNA PRESS> 0.00000 -63.53783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21237 226.69903 -631.91140 274.56111 DYNA PROP> 21.61105 -403.72033 233.99037 1.49204 95.30675 DYNA INTERN> 86.34182 117.81730 0.00000 32.12722 36.25838 DYNA EXTERN> -145.95559 -490.85241 0.00000 -267.64812 0.00000 DYNA PRESS> 0.00000 -63.53783 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 -405.65733 243.27083 -648.92816 294.63165 DYNA PROP> 21.81807 -403.62585 250.44079 2.03148 -41.43331 DYNA INTERN> 77.23526 107.18426 0.00000 40.44459 38.84875 DYNA EXTERN> -163.38060 -476.24923 0.00000 -273.01119 0.00000 DYNA PRESS> 0.00000 27.62221 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 -406.14335 273.63950 -679.78286 331.41194 DYNA PROP> 20.95138 -403.50291 280.13416 2.64044 144.62606 DYNA INTERN> 78.59074 95.23501 0.00000 34.83810 28.41303 DYNA EXTERN> -163.63591 -481.42369 0.00000 -271.80013 0.00000 DYNA PRESS> 0.00000 -96.41737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.65444 249.52227 -650.17671 302.20293 AVER PROP> 21.03741 -398.35889 256.40958 2.29555 249.02455 AVER INTERN> 81.58378 109.24551 0.00000 36.08605 36.23437 AVER EXTERN> -160.13030 -482.25830 0.00000 -270.93783 0.00000 AVER PRESS> 0.00000 -166.01636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 516.00000 5.83530 9.10993 9.86167 11.03327 FLUC PROP> 0.66291 5.87513 8.92112 0.41468 321.41662 FLUC INTERN> 6.34502 7.04994 0.00000 4.50164 4.21520 FLUC EXTERN> 7.95860 6.85513 0.00000 2.11608 0.00000 FLUC PRESS> 0.00000 214.27774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.77793737E-02 -1.77793737E-02 E AT STEP 0 : -389.46031 -389.46031 CORR. COEFFICIENT : -0.87359100 -0.87359100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.14335 273.63950 -679.78286 331.41194 DYNA PROP> 20.95138 -404.45183 280.13416 1.69152 144.62606 DYNA INTERN> 78.59074 95.23501 0.00000 34.83810 28.41303 DYNA EXTERN> -163.63591 -481.42369 0.00000 -271.80013 0.00000 DYNA PRESS> 0.00000 -96.41737 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 -405.63703 228.25976 -633.89680 276.45136 DYNA PROP> 21.33507 -403.45410 235.25759 2.18293 515.59856 DYNA INTERN> 90.81644 113.05580 0.00000 38.14884 41.15669 DYNA EXTERN> -156.03499 -486.68451 0.00000 -274.35508 0.00000 DYNA PRESS> 0.00000 -343.73237 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 -406.29169 247.76717 -654.05886 300.07729 DYNA PROP> 20.25614 -403.48751 254.26116 2.80417 146.48471 DYNA INTERN> 71.64525 117.07474 0.00000 33.61984 34.84068 DYNA EXTERN> -153.15548 -485.56091 0.00000 -272.52298 0.00000 DYNA PRESS> 0.00000 -97.65647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29169 247.76717 -654.05886 300.07729 DYNA PROP> 20.25614 -405.24168 254.26116 1.05001 146.48471 DYNA INTERN> 71.64525 117.07474 0.00000 33.61984 34.84068 DYNA EXTERN> -153.15548 -485.56091 0.00000 -272.52298 0.00000 DYNA PRESS> 0.00000 -97.65647 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 -405.45841 238.60848 -644.06689 288.98496 DYNA PROP> 21.46740 -403.32222 245.69456 2.13619 453.28681 DYNA INTERN> 78.95245 106.83975 0.00000 40.82428 35.84903 DYNA EXTERN> -149.91476 -487.67482 0.00000 -268.94282 0.00000 DYNA PRESS> 0.00000 -302.19121 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 -405.42877 246.72427 -652.15304 298.81420 DYNA PROP> 21.42749 -403.32684 253.71710 2.10193 227.54095 DYNA INTERN> 82.94880 105.57432 0.00000 30.96175 37.72697 DYNA EXTERN> -150.08806 -487.33268 0.00000 -271.94414 0.00000 DYNA PRESS> 0.00000 -151.69396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42877 246.72427 -652.15304 298.81420 DYNA PROP> 21.42749 -402.28921 253.71710 3.13956 227.54095 DYNA INTERN> 82.94880 105.57432 0.00000 30.96175 37.72697 DYNA EXTERN> -150.08806 -487.33268 0.00000 -271.94414 0.00000 DYNA PRESS> 0.00000 -151.69396 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 -405.73914 247.62524 -653.36438 299.90539 DYNA PROP> 20.86589 -403.16778 254.16323 2.57135 343.51583 DYNA INTERN> 79.56538 111.84768 0.00000 39.84120 33.65501 DYNA EXTERN> -161.05159 -484.16326 0.00000 -273.05879 0.00000 DYNA PRESS> 0.00000 -229.01055 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 -405.78926 252.84829 -658.63755 306.23116 DYNA PROP> 20.91901 -403.33059 259.48331 2.45867 436.35225 DYNA INTERN> 83.92082 113.37991 0.00000 30.86845 31.08709 DYNA EXTERN> -169.39224 -475.72231 0.00000 -272.77928 0.00000 DYNA PRESS> 0.00000 -290.90150 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> 258600 517.20000 -405.78926 252.84829 -658.63755 306.23116 DYNA PROP> 20.91901 -404.89159 259.48331 0.89767 436.35225 DYNA INTERN> 83.92082 113.37991 0.00000 30.86845 31.08709 DYNA EXTERN> -169.39224 -475.72231 0.00000 -272.77928 0.00000 DYNA PRESS> 0.00000 -290.90150 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 -405.45152 246.58345 -652.03496 298.64365 DYNA PROP> 21.96310 -403.46646 253.71841 1.98506 -40.40802 DYNA INTERN> 83.86496 112.61045 0.00000 30.99003 40.58032 DYNA EXTERN> -159.82914 -491.87983 0.00000 -268.37176 0.00000 DYNA PRESS> 0.00000 26.93868 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 -405.40873 255.12983 -660.53856 308.99439 DYNA PROP> 21.39635 -403.36991 262.16328 2.03882 102.42311 DYNA INTERN> 81.07791 110.83421 0.00000 29.39023 28.79044 DYNA EXTERN> -162.02865 -476.85764 0.00000 -271.74507 0.00000 DYNA PRESS> 0.00000 -68.28207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99117 OLD TEMPERATURE - 308.9944 NEW TEMPERATURE - 303.5604 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.7644022 VELOCITY : -7.42643332E-15 3.70532520E-15 -7.68599908E-03 ANGULAR MOMENTUM : 171.78020 -4.1141543 3.75158538E-11 KINETIC ENERGY : 0.10388754 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.02205 250.51651 -660.53856 303.40708 DYNA PROP> 21.39635 -407.68006 257.54883 2.34199 101.89165 DYNA INTERN> 81.07791 110.83421 0.00000 29.39023 28.79044 DYNA EXTERN> -162.02865 -476.85764 0.00000 -271.74507 0.00000 DYNA PRESS> 0.00000 -67.92777 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 -410.71732 252.82320 -663.54052 306.20077 DYNA PROP> 20.12071 -408.03837 259.17116 2.67895 331.91057 DYNA INTERN> 78.63440 110.36989 0.00000 37.44508 28.47757 DYNA EXTERN> -161.11567 -485.92294 0.00000 -271.42885 0.00000 DYNA PRESS> 0.00000 -221.27371 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 -410.38712 251.08584 -661.47296 304.09661 DYNA PROP> 20.71810 -408.00682 257.65826 2.38030 405.75459 DYNA INTERN> 83.55468 104.73120 0.00000 33.98132 36.88695 DYNA EXTERN> -162.14588 -487.30170 0.00000 -271.17952 0.00000 DYNA PRESS> 0.00000 -270.50306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.59877 247.28995 -653.88872 299.49931 AVER PROP> 20.97849 -404.31743 254.13395 2.28134 253.71131 AVER INTERN> 81.36581 109.00150 0.00000 34.95809 35.36420 AVER EXTERN> -158.14936 -484.63554 0.00000 -271.79344 0.00000 AVER PRESS> 0.00000 -169.14087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 518.00000 1.89711 8.34467 8.26447 10.10644 FLUC PROP> 0.64259 1.88112 8.13795 0.39414 223.26123 FLUC INTERN> 6.08544 7.02507 0.00000 3.62476 4.14351 FLUC EXTERN> 6.90256 6.17056 0.00000 1.76986 0.00000 FLUC PRESS> 0.00000 148.84082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.36964795E-03 -4.36964795E-03 E AT STEP 0 : -402.13042 -402.13042 CORR. COEFFICIENT : -0.67056193 -0.67056193 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38712 251.08584 -661.47296 304.09661 DYNA PROP> 20.71810 -408.19137 257.65826 2.19575 405.75459 DYNA INTERN> 83.55468 104.73120 0.00000 33.98132 36.88695 DYNA EXTERN> -162.14588 -487.30170 0.00000 -271.17952 0.00000 DYNA PRESS> 0.00000 -270.50306 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 -410.79767 256.54456 -667.34223 310.70782 DYNA PROP> 19.80356 -408.02259 262.62894 2.77508 -63.34739 DYNA INTERN> 68.80601 112.61544 0.00000 33.08600 33.85263 DYNA EXTERN> -156.76740 -485.15447 0.00000 -273.78044 0.00000 DYNA PRESS> 0.00000 42.23159 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 -409.70703 239.34471 -649.05175 289.87663 DYNA PROP> 21.24054 -408.23717 246.60589 1.46986 57.97708 DYNA INTERN> 81.95352 110.50492 0.00000 33.25168 41.67505 DYNA EXTERN> -164.62609 -479.03542 0.00000 -272.77540 0.00000 DYNA PRESS> 0.00000 -38.65139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.70703 239.34471 -649.05175 289.87663 DYNA PROP> 21.24054 -407.96064 246.60589 1.74639 57.97708 DYNA INTERN> 81.95352 110.50492 0.00000 33.25168 41.67505 DYNA EXTERN> -164.62609 -479.03542 0.00000 -272.77540 0.00000 DYNA PRESS> 0.00000 -38.65139 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 -410.31753 245.99206 -656.30959 297.92740 DYNA PROP> 20.70213 -408.24262 252.71298 2.07491 367.01365 DYNA INTERN> 79.50944 95.45588 0.00000 37.17685 44.10429 DYNA EXTERN> -149.34328 -492.54556 0.00000 -270.66720 0.00000 DYNA PRESS> 0.00000 -244.67577 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 -409.91330 237.12040 -647.03370 287.18271 DYNA PROP> 21.53822 -408.24253 244.15764 1.67077 605.15110 DYNA INTERN> 87.65377 117.07530 0.00000 35.51135 29.47143 DYNA EXTERN> -156.53016 -489.03044 0.00000 -271.18496 0.00000 DYNA PRESS> 0.00000 -403.43406 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> 259400 518.80000 -409.91330 237.12040 -647.03370 287.18271 DYNA PROP> 21.53822 -408.07981 244.15764 1.83348 605.15110 DYNA INTERN> 87.65377 117.07530 0.00000 35.51135 29.47143 DYNA EXTERN> -156.53016 -489.03044 0.00000 -271.18496 0.00000 DYNA PRESS> 0.00000 -403.43406 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 -410.37200 239.73664 -650.10864 290.35129 DYNA PROP> 20.46323 -408.19568 246.31160 2.17632 423.99883 DYNA INTERN> 80.93353 109.41470 0.00000 33.75220 30.45023 DYNA EXTERN> -147.34397 -484.14861 0.00000 -273.16672 0.00000 DYNA PRESS> 0.00000 -282.66589 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 -410.43511 249.97586 -660.41097 302.75229 DYNA PROP> 20.45319 -408.12871 256.30038 2.30640 404.12463 DYNA INTERN> 89.28068 101.40149 0.00000 33.47087 38.31465 DYNA EXTERN> -175.77068 -473.84283 0.00000 -273.26515 0.00000 DYNA PRESS> 0.00000 -269.41642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43511 249.97586 -660.41097 302.75229 DYNA PROP> 20.45319 -407.39895 256.30038 3.03616 404.12463 DYNA INTERN> 89.28068 101.40149 0.00000 33.47087 38.31465 DYNA EXTERN> -175.77068 -473.84283 0.00000 -273.26515 0.00000 DYNA PRESS> 0.00000 -269.41642 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 -410.16884 252.32676 -662.49560 305.59952 DYNA PROP> 20.34394 -407.97712 258.78977 2.19173 583.35152 DYNA INTERN> 78.54888 98.75394 0.00000 36.86375 42.53219 DYNA EXTERN> -161.04328 -487.62847 0.00000 -270.52262 0.00000 DYNA PRESS> 0.00000 -388.90102 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 -410.23951 233.13287 -643.37238 282.35331 DYNA PROP> 20.51505 -407.97252 239.58731 2.26699 -223.54526 DYNA INTERN> 70.57973 110.67247 0.00000 38.49604 33.94781 DYNA EXTERN> -148.74846 -476.45809 0.00000 -271.86188 0.00000 DYNA PRESS> 0.00000 149.03018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23951 233.13287 -643.37238 282.35331 DYNA PROP> 20.51505 -408.58416 239.58731 1.65536 -223.54526 DYNA INTERN> 70.57973 110.67247 0.00000 38.49604 33.94781 DYNA EXTERN> -148.74846 -476.45809 0.00000 -271.86188 0.00000 DYNA PRESS> 0.00000 149.03018 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 -410.00748 253.32668 -663.33415 306.81055 DYNA PROP> 20.52763 -407.96005 259.89447 2.04743 -55.12214 DYNA INTERN> 78.31152 101.40468 0.00000 32.26126 34.23141 DYNA EXTERN> -161.06777 -477.78603 0.00000 -270.68922 0.00000 DYNA PRESS> 0.00000 36.74809 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 -410.55154 251.27658 -661.82811 304.32762 DYNA PROP> 19.73687 -408.00186 257.39100 2.54968 643.09945 DYNA INTERN> 70.88569 129.16081 0.00000 26.23459 27.63944 DYNA EXTERN> -161.26328 -481.58691 0.00000 -272.89845 0.00000 DYNA PRESS> 0.00000 -428.73297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.29453 245.56253 -655.85707 297.40719 AVER PROP> 20.64639 -408.10636 252.12645 2.18818 242.04962 AVER INTERN> 78.87819 107.17375 0.00000 36.16794 35.60158 AVER EXTERN> -158.01979 -484.08527 0.00000 -271.57348 0.00000 AVER PRESS> 0.00000 -161.36641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 520.00000 0.34514 7.90503 8.09487 9.57399 FLUC PROP> 0.58400 0.11554 7.70529 0.35061 308.38062 FLUC INTERN> 6.31378 7.28425 0.00000 3.63608 4.26498 FLUC EXTERN> 7.38216 6.42134 0.00000 1.53884 0.00000 FLUC PRESS> 0.00000 205.58708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.97593283E-04 1.97593283E-04 E AT STEP 0 : -408.20525 -408.20525 CORR. COEFFICIENT : 0.49366902 0.49366902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.55154 251.27658 -661.82811 304.32762 DYNA PROP> 19.73687 -408.51241 257.39100 2.03913 643.09945 DYNA INTERN> 70.88569 129.16081 0.00000 26.23459 27.63944 DYNA EXTERN> -161.26328 -481.58691 0.00000 -272.89845 0.00000 DYNA PRESS> 0.00000 -428.73297 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 -410.42449 252.97135 -663.39584 306.38020 DYNA PROP> 20.95293 -408.30774 259.42701 2.11676 735.88905 DYNA INTERN> 83.91216 92.27006 0.00000 38.28264 30.75975 DYNA EXTERN> -162.67720 -470.74111 0.00000 -275.20215 0.00000 DYNA PRESS> 0.00000 -490.59270 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 -410.14235 242.41865 -652.56100 293.59955 DYNA PROP> 20.97375 -408.29168 249.11120 1.85067 221.45202 DYNA INTERN> 81.63083 108.75951 0.00000 35.72280 36.17822 DYNA EXTERN> -158.68978 -482.61077 0.00000 -273.55182 0.00000 DYNA PRESS> 0.00000 -147.63468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.14235 242.41865 -652.56100 293.59955 DYNA PROP> 20.97375 -407.69354 249.11120 2.44881 221.45202 DYNA INTERN> 81.63083 108.75951 0.00000 35.72280 36.17822 DYNA EXTERN> -158.68978 -482.61077 0.00000 -273.55182 0.00000 DYNA PRESS> 0.00000 -147.63468 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 -410.56552 245.61051 -656.17603 297.46530 DYNA PROP> 20.25507 -408.07411 251.80536 2.49141 207.68490 DYNA INTERN> 79.93920 109.47958 0.00000 29.68301 31.78241 DYNA EXTERN> -161.57836 -474.14547 0.00000 -271.33640 0.00000 DYNA PRESS> 0.00000 -138.45660 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 -409.85644 228.86428 -638.72072 277.18350 DYNA PROP> 21.73543 -408.25418 235.93580 1.60225 277.65186 DYNA INTERN> 84.04103 105.93774 0.00000 36.83434 38.42689 DYNA EXTERN> -152.22999 -477.02802 0.00000 -274.70271 0.00000 DYNA PRESS> 0.00000 -185.10124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85644 228.86428 -638.72072 277.18350 DYNA PROP> 21.73543 -407.64447 235.93580 2.21197 277.65186 DYNA INTERN> 84.04103 105.93774 0.00000 36.83434 38.42689 DYNA EXTERN> -152.22999 -477.02802 0.00000 -274.70271 0.00000 DYNA PRESS> 0.00000 -185.10124 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 -410.79439 238.59595 -649.39034 288.96978 DYNA PROP> 20.63182 -408.17151 244.88821 2.62288 321.52878 DYNA INTERN> 80.35500 101.32639 0.00000 35.33649 32.47678 DYNA EXTERN> -156.22242 -468.61946 0.00000 -274.04310 0.00000 DYNA PRESS> 0.00000 -214.35252 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 -409.43603 242.59797 -652.03400 293.81673 DYNA PROP> 22.92530 -408.17408 250.25389 1.26196 590.14431 DYNA INTERN> 99.30435 100.16229 0.00000 31.61880 30.80153 DYNA EXTERN> -168.72859 -471.39526 0.00000 -273.79712 0.00000 DYNA PRESS> 0.00000 -393.42954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.43603 242.59797 -652.03400 293.81673 DYNA PROP> 22.92530 -407.50990 250.25389 1.92613 590.14431 DYNA INTERN> 99.30435 100.16229 0.00000 31.61880 30.80153 DYNA EXTERN> -168.72859 -471.39526 0.00000 -273.79712 0.00000 DYNA PRESS> 0.00000 -393.42954 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 -411.34179 267.35705 -678.69884 323.80310 DYNA PROP> 18.98355 -408.04079 272.94668 3.30100 485.17544 DYNA INTERN> 68.46886 104.24717 0.00000 28.22765 34.79674 DYNA EXTERN> -151.39454 -491.40486 0.00000 -271.63986 0.00000 DYNA PRESS> 0.00000 -323.45029 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 -409.72517 225.92843 -635.65361 273.62782 DYNA PROP> 21.85329 -408.09762 232.89617 1.62755 190.51545 DYNA INTERN> 82.98311 102.54950 0.00000 36.58701 39.07553 DYNA EXTERN> -144.25155 -480.37519 0.00000 -272.22201 0.00000 DYNA PRESS> 0.00000 -127.01030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.72517 225.92843 -635.65361 273.62782 DYNA PROP> 21.85329 -407.95756 232.89617 1.76762 190.51545 DYNA INTERN> 82.98311 102.54950 0.00000 36.58701 39.07553 DYNA EXTERN> -144.25155 -480.37519 0.00000 -272.22201 0.00000 DYNA PRESS> 0.00000 -127.01030 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 -410.60422 238.29069 -648.89491 288.60008 DYNA PROP> 20.38512 -407.94101 244.39810 2.66320 416.51557 DYNA INTERN> 79.15416 105.18852 0.00000 41.18714 32.45308 DYNA EXTERN> -148.47969 -486.94351 0.00000 -271.45461 0.00000 DYNA PRESS> 0.00000 -277.67705 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 -410.48342 246.02582 -656.50924 297.96829 DYNA PROP> 20.10432 -407.89271 252.26476 2.59072 196.70414 DYNA INTERN> 71.38183 110.68741 0.00000 37.32979 33.07179 DYNA EXTERN> -167.56906 -469.07808 0.00000 -272.33293 0.00000 DYNA PRESS> 0.00000 -131.13609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.34682 242.82606 -653.17288 294.09298 AVER PROP> 20.67330 -408.16656 249.36739 2.18025 264.76013 AVER INTERN> 78.00642 106.74143 0.00000 33.96633 35.38679 AVER EXTERN> -157.21030 -476.95116 0.00000 -273.11239 0.00000 AVER PRESS> 0.00000 -176.50676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 522.00000 0.38533 8.89473 9.12293 10.77264 FLUC PROP> 0.67154 0.11060 8.67282 0.40807 253.59259 FLUC INTERN> 5.88970 6.79113 0.00000 3.76890 4.28689 FLUC EXTERN> 6.53286 6.21225 0.00000 1.68747 0.00000 FLUC PRESS> 0.00000 169.06173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.70149721E-04 2.70149721E-04 E AT STEP 0 : -408.30177 -408.30177 CORR. COEFFICIENT : 0.70508646 0.70508646 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48342 246.02582 -656.50924 297.96829 DYNA PROP> 20.10432 -408.77705 252.26476 1.70637 196.70414 DYNA INTERN> 71.38183 110.68741 0.00000 37.32979 33.07179 DYNA EXTERN> -167.56906 -469.07808 0.00000 -272.33293 0.00000 DYNA PRESS> 0.00000 -131.13609 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 -409.68731 236.19437 -645.88168 286.06117 DYNA PROP> 21.16444 -407.86936 243.13571 1.81794 -120.80234 DYNA INTERN> 72.32238 111.54740 0.00000 44.92887 34.92969 DYNA EXTERN> -154.33720 -486.06059 0.00000 -269.21222 0.00000 DYNA PRESS> 0.00000 80.53489 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 -409.83169 241.85638 -651.68807 292.91857 DYNA PROP> 21.59516 -407.73125 248.68323 2.10044 343.06858 DYNA INTERN> 89.87188 103.14947 0.00000 38.51729 29.93257 DYNA EXTERN> -165.26339 -478.29252 0.00000 -269.60338 0.00000 DYNA PRESS> 0.00000 -228.71239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.83169 241.85638 -651.68807 292.91857 DYNA PROP> 21.59516 -406.16847 248.68323 3.66322 343.06858 DYNA INTERN> 89.87188 103.14947 0.00000 38.51729 29.93257 DYNA EXTERN> -165.26339 -478.29252 0.00000 -269.60338 0.00000 DYNA PRESS> 0.00000 -228.71239 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 -409.75621 239.78410 -649.54031 290.40878 DYNA PROP> 21.21427 -407.62703 246.58708 2.12919 558.39371 DYNA INTERN> 86.27479 111.51896 0.00000 34.58669 26.01415 DYNA EXTERN> -164.83566 -474.91706 0.00000 -268.18218 0.00000 DYNA PRESS> 0.00000 -372.26247 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 -409.72862 242.33222 -652.06084 293.49488 DYNA PROP> 21.56575 -407.80801 249.29431 1.92061 438.53036 DYNA INTERN> 81.69918 105.35886 0.00000 37.69235 36.58354 DYNA EXTERN> -159.74721 -486.15545 0.00000 -267.49212 0.00000 DYNA PRESS> 0.00000 -292.35357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.72862 242.33222 -652.06084 293.49488 DYNA PROP> 21.56575 -407.08147 249.29431 2.64715 438.53036 DYNA INTERN> 81.69918 105.35886 0.00000 37.69235 36.58354 DYNA EXTERN> -159.74721 -486.15545 0.00000 -267.49212 0.00000 DYNA PRESS> 0.00000 -292.35357 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 -410.63585 255.78897 -666.42482 309.79270 DYNA PROP> 20.09221 -407.92919 262.18311 2.70665 597.63718 DYNA INTERN> 80.16288 103.63085 0.00000 34.00007 35.47626 DYNA EXTERN> -162.99791 -485.31523 0.00000 -271.38172 0.00000 DYNA PRESS> 0.00000 -398.42479 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 -409.52886 238.92745 -648.45630 289.37126 DYNA PROP> 22.44827 -407.93943 246.35171 1.58942 -158.32934 DYNA INTERN> 88.72792 118.65125 0.00000 28.74307 32.24642 DYNA EXTERN> -157.80360 -491.45251 0.00000 -267.56884 0.00000 DYNA PRESS> 0.00000 105.55289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.52886 238.92745 -648.45630 289.37126 DYNA PROP> 22.44827 -407.26317 246.35171 2.26568 -158.32934 DYNA INTERN> 88.72792 118.65125 0.00000 28.74307 32.24642 DYNA EXTERN> -157.80360 -491.45251 0.00000 -267.56884 0.00000 DYNA PRESS> 0.00000 105.55289 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 -410.30658 243.98181 -654.28839 295.49273 DYNA PROP> 20.75623 -407.91204 250.62283 2.39453 172.81524 DYNA INTERN> 75.06678 115.32596 0.00000 39.53763 37.34911 DYNA EXTERN> -165.90328 -484.13795 0.00000 -271.52663 0.00000 DYNA PRESS> 0.00000 -115.21016 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 -410.14157 241.12792 -651.26949 292.03631 DYNA PROP> 21.49086 -407.98490 247.91036 2.15667 138.70410 DYNA INTERN> 79.16825 111.91191 0.00000 33.80992 36.57386 DYNA EXTERN> -164.00451 -479.88358 0.00000 -268.84532 0.00000 DYNA PRESS> 0.00000 -92.46940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.14157 241.12792 -651.26949 292.03631 DYNA PROP> 21.49086 -410.76085 247.91036 -0.61928 138.70410 DYNA INTERN> 79.16825 111.91191 0.00000 33.80992 36.57386 DYNA EXTERN> -164.00451 -479.88358 0.00000 -268.84532 0.00000 DYNA PRESS> 0.00000 -92.46940 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 -410.01081 233.36524 -643.37605 282.63472 DYNA PROP> 21.49473 -407.82290 240.30394 2.18791 613.61731 DYNA INTERN> 83.57560 116.76716 0.00000 34.04275 32.58050 DYNA EXTERN> -171.64063 -468.88847 0.00000 -269.81295 0.00000 DYNA PRESS> 0.00000 -409.07820 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 -410.35720 242.59904 -652.95624 293.81803 DYNA PROP> 21.24927 -407.84739 249.39229 2.50981 279.87114 DYNA INTERN> 81.66161 103.66537 0.00000 43.63653 30.37531 DYNA EXTERN> -158.52315 -483.31278 0.00000 -270.45913 0.00000 DYNA PRESS> 0.00000 -186.58076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.07888 243.44766 -653.52654 294.84582 AVER PROP> 21.03976 -407.83367 250.18582 2.24520 235.80684 AVER INTERN> 79.77501 110.41262 0.00000 36.80344 33.35438 AVER EXTERN> -160.12963 -484.73310 0.00000 -269.00926 0.00000 AVER PRESS> 0.00000 -157.20456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 524.00000 0.35793 8.00048 8.22250 9.68959 FLUC PROP> 0.60248 0.11853 7.80813 0.36687 221.21672 FLUC INTERN> 5.96395 7.25952 0.00000 4.08641 3.72532 FLUC EXTERN> 6.43532 7.05878 0.00000 1.61478 0.00000 FLUC PRESS> 0.00000 147.47781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44235277E-04 -1.44235277E-04 E AT STEP 0 : -407.76148 -407.76148 CORR. COEFFICIENT : -0.35128260 -0.35128260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.35720 242.59904 -652.95624 293.81803 DYNA PROP> 21.24927 -410.33298 249.39229 0.02422 279.87114 DYNA INTERN> 81.66161 103.66537 0.00000 43.63653 30.37531 DYNA EXTERN> -158.52315 -483.31278 0.00000 -270.45913 0.00000 DYNA PRESS> 0.00000 -186.58076 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 -410.02554 232.31883 -642.34437 281.36740 DYNA PROP> 21.17826 -407.69672 239.35566 2.32882 142.39085 DYNA INTERN> 77.36779 113.19866 0.00000 45.22725 37.99884 DYNA EXTERN> -174.89770 -473.50539 0.00000 -267.73382 0.00000 DYNA PRESS> 0.00000 -94.92724 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 -409.99118 246.75877 -656.74996 298.85599 DYNA PROP> 21.38335 -407.70998 253.70358 2.28121 209.78539 DYNA INTERN> 86.09498 106.30801 0.00000 37.37498 26.23164 DYNA EXTERN> -159.37769 -484.21764 0.00000 -269.16423 0.00000 DYNA PRESS> 0.00000 -139.85693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.99118 246.75877 -656.74996 298.85599 DYNA PROP> 21.38335 -407.80637 253.70358 2.18481 209.78539 DYNA INTERN> 86.09498 106.30801 0.00000 37.37498 26.23164 DYNA EXTERN> -159.37769 -484.21764 0.00000 -269.16423 0.00000 DYNA PRESS> 0.00000 -139.85693 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 -410.69397 268.14090 -678.83488 324.75244 DYNA PROP> 20.32000 -407.71739 274.55888 2.97659 237.92677 DYNA INTERN> 76.29501 104.73777 0.00000 27.58416 31.31665 DYNA EXTERN> -168.68070 -482.86194 0.00000 -267.22582 0.00000 DYNA PRESS> 0.00000 -158.61785 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 -410.48856 253.21108 -663.69964 306.67054 DYNA PROP> 20.42642 -407.78629 259.76089 2.70227 57.64861 DYNA INTERN> 78.38500 111.72270 0.00000 27.84026 36.85342 DYNA EXTERN> -168.28798 -481.11503 0.00000 -269.09802 0.00000 DYNA PRESS> 0.00000 -38.43241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48856 253.21108 -663.69964 306.67054 DYNA PROP> 20.42642 -409.61190 259.76089 0.87666 57.64861 DYNA INTERN> 78.38500 111.72270 0.00000 27.84026 36.85342 DYNA EXTERN> -168.28798 -481.11503 0.00000 -269.09802 0.00000 DYNA PRESS> 0.00000 -38.43241 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 -410.00181 236.83839 -646.84020 286.84116 DYNA PROP> 21.38915 -407.74131 243.91706 2.26050 179.91672 DYNA INTERN> 82.88813 110.90329 0.00000 37.78481 28.59804 DYNA EXTERN> -147.26252 -491.43400 0.00000 -268.31796 0.00000 DYNA PRESS> 0.00000 -119.94448 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 -410.00708 248.15128 -658.15836 300.54249 DYNA PROP> 21.29626 -407.69113 255.19951 2.31595 695.80368 DYNA INTERN> 83.53037 100.15052 0.00000 32.88844 26.86512 DYNA EXTERN> -165.72869 -468.91579 0.00000 -266.94835 0.00000 DYNA PRESS> 0.00000 -463.86912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00708 248.15128 -658.15836 300.54249 DYNA PROP> 21.29626 -408.37708 255.19951 1.63000 695.80368 DYNA INTERN> 83.53037 100.15052 0.00000 32.88844 26.86512 DYNA EXTERN> -165.72869 -468.91579 0.00000 -266.94835 0.00000 DYNA PRESS> 0.00000 -463.86912 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 -410.17219 240.30290 -650.47508 291.03711 DYNA PROP> 21.06905 -407.62998 247.10888 2.54220 335.58139 DYNA INTERN> 79.12528 114.77274 0.00000 36.82931 33.39768 DYNA EXTERN> -164.56919 -484.30150 0.00000 -265.72941 0.00000 DYNA PRESS> 0.00000 -223.72093 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 -410.00706 250.16353 -660.17059 302.97958 DYNA PROP> 20.48249 -407.64387 256.89249 2.36319 424.80461 DYNA INTERN> 75.64231 112.69136 0.00000 36.67280 37.83509 DYNA EXTERN> -175.16037 -478.83858 0.00000 -269.01319 0.00000 DYNA PRESS> 0.00000 -283.20307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00706 250.16353 -660.17059 302.97958 DYNA PROP> 20.48249 -410.51072 256.89249 -0.50366 424.80461 DYNA INTERN> 75.64231 112.69136 0.00000 36.67280 37.83509 DYNA EXTERN> -175.16037 -478.83858 0.00000 -269.01319 0.00000 DYNA PRESS> 0.00000 -283.20307 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 -409.87346 243.67779 -653.55124 295.12452 DYNA PROP> 20.84643 -407.63970 250.62278 2.23376 632.11573 DYNA INTERN> 82.17132 96.03962 0.00000 38.42853 40.42355 DYNA EXTERN> -157.68799 -487.45957 0.00000 -265.46670 0.00000 DYNA PRESS> 0.00000 -421.41048 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 -409.74006 249.33104 -659.07110 301.97133 DYNA PROP> 21.18232 -407.68105 256.24091 2.05901 73.20165 DYNA INTERN> 84.09092 99.85703 0.00000 41.52562 31.07049 DYNA EXTERN> -151.75287 -501.14931 0.00000 -262.71299 0.00000 DYNA PRESS> 0.00000 -48.80110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.00317 244.51349 -654.51666 296.13666 AVER PROP> 21.17426 -407.69152 251.44852 2.31165 257.81938 AVER INTERN> 80.44586 108.73202 0.00000 37.18913 32.67930 AVER EXTERN> -162.49312 -483.92609 0.00000 -267.14376 0.00000 AVER PRESS> 0.00000 -171.87959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 526.00000 0.34934 8.87689 9.06964 10.75103 FLUC PROP> 0.58115 0.09566 8.69791 0.36614 264.56485 FLUC INTERN> 5.82864 6.80299 0.00000 4.02741 3.90432 FLUC EXTERN> 6.66733 6.76057 0.00000 2.10754 0.00000 FLUC PRESS> 0.00000 176.37657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70313770E-04 1.70313770E-04 E AT STEP 0 : -407.77676 -407.77676 CORR. COEFFICIENT : 0.51395190 0.51395190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.74006 249.33104 -659.07110 301.97133 DYNA PROP> 21.18232 -409.01786 256.24091 0.72220 73.20165 DYNA INTERN> 84.09092 99.85703 0.00000 41.52562 31.07049 DYNA EXTERN> -151.75287 -501.14931 0.00000 -262.71299 0.00000 DYNA PRESS> 0.00000 -48.80110 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 -410.03586 245.57673 -655.61260 297.42439 DYNA PROP> 20.76124 -407.52477 252.20872 2.51109 -182.33302 DYNA INTERN> 72.94873 109.94147 0.00000 37.36055 31.96216 DYNA EXTERN> -157.16477 -492.38341 0.00000 -258.27732 0.00000 DYNA PRESS> 0.00000 121.55535 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 -409.74574 237.40377 -647.14951 287.52590 DYNA PROP> 20.93213 -407.60522 244.26009 2.14052 148.97882 DYNA INTERN> 71.34636 111.10463 0.00000 37.11970 38.40872 DYNA EXTERN> -163.27539 -475.20761 0.00000 -266.64592 0.00000 DYNA PRESS> 0.00000 -99.31921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.74574 237.40377 -647.14951 287.52590 DYNA PROP> 20.93213 -407.91540 244.26009 1.83034 148.97882 DYNA INTERN> 71.34636 111.10463 0.00000 37.11970 38.40872 DYNA EXTERN> -163.27539 -475.20761 0.00000 -266.64592 0.00000 DYNA PRESS> 0.00000 -99.31921 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 -409.78865 231.98757 -641.77621 280.96620 DYNA PROP> 20.93296 -407.63364 238.93817 2.15501 505.08124 DYNA INTERN> 78.19032 112.64671 0.00000 41.18051 43.33165 DYNA EXTERN> -171.12642 -477.21411 0.00000 -268.78487 0.00000 DYNA PRESS> 0.00000 -336.72082 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 -409.61562 242.96946 -652.58508 294.26665 DYNA PROP> 22.14049 -407.80228 250.35773 1.81335 403.30282 DYNA INTERN> 94.11051 99.95282 0.00000 33.51884 32.83274 DYNA EXTERN> -153.98341 -492.02006 0.00000 -266.99653 0.00000 DYNA PRESS> 0.00000 -268.86855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.61562 242.96946 -652.58508 294.26665 DYNA PROP> 22.14049 -407.05909 250.35773 2.55654 403.30282 DYNA INTERN> 94.11051 99.95282 0.00000 33.51884 32.83274 DYNA EXTERN> -153.98341 -492.02006 0.00000 -266.99653 0.00000 DYNA PRESS> 0.00000 -268.86855 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 -409.40465 231.93288 -641.33753 280.89996 DYNA PROP> 22.19717 -407.60853 239.49203 1.79612 -110.36550 DYNA INTERN> 83.58924 103.28690 0.00000 30.61416 39.39246 DYNA EXTERN> -148.22729 -485.13127 0.00000 -264.86172 0.00000 DYNA PRESS> 0.00000 73.57700 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 -410.58107 246.72197 -657.30304 298.81141 DYNA PROP> 20.57357 -407.83123 253.35658 2.74985 102.17567 DYNA INTERN> 75.55585 97.63333 0.00000 42.73764 26.75138 DYNA EXTERN> -154.66979 -474.60116 0.00000 -270.71029 0.00000 DYNA PRESS> 0.00000 -68.11711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58107 246.72197 -657.30304 298.81141 DYNA PROP> 20.57357 -409.36624 253.35658 1.21483 102.17567 DYNA INTERN> 75.55585 97.63333 0.00000 42.73764 26.75138 DYNA EXTERN> -154.66979 -474.60116 0.00000 -270.71029 0.00000 DYNA PRESS> 0.00000 -68.11711 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 -409.91677 231.28665 -641.20342 280.11730 DYNA PROP> 22.07500 -408.01075 238.82372 1.90602 253.63048 DYNA INTERN> 86.68188 117.15916 0.00000 31.82274 32.57172 DYNA EXTERN> -157.25989 -476.24081 0.00000 -275.93823 0.00000 DYNA PRESS> 0.00000 -169.08698 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 -410.40629 239.53222 -649.93850 290.10372 DYNA PROP> 21.48515 -407.95773 246.61429 2.44856 353.88309 DYNA INTERN> 76.54029 115.65265 0.00000 37.46554 32.07400 DYNA EXTERN> -165.16296 -470.92018 0.00000 -275.58783 0.00000 DYNA PRESS> 0.00000 -235.92206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.40629 239.53222 -649.93850 290.10372 DYNA PROP> 21.48515 -407.04925 246.61429 3.35703 353.88309 DYNA INTERN> 76.54029 115.65265 0.00000 37.46554 32.07400 DYNA EXTERN> -165.16296 -470.92018 0.00000 -275.58783 0.00000 DYNA PRESS> 0.00000 -235.92206 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 -410.81663 246.06861 -656.88524 298.02012 DYNA PROP> 20.73492 -407.71775 252.65945 3.09888 -228.55475 DYNA INTERN> 83.34359 96.90811 0.00000 32.20018 29.00158 DYNA EXTERN> -156.04052 -475.68561 0.00000 -266.61256 0.00000 DYNA PRESS> 0.00000 152.36983 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 -410.33868 239.57690 -649.91559 290.15784 DYNA PROP> 20.90778 -407.82018 246.65735 2.51850 -407.32480 DYNA INTERN> 78.64202 109.51021 0.00000 35.41167 32.48074 DYNA EXTERN> -148.26414 -491.38773 0.00000 -266.30835 0.00000 DYNA PRESS> 0.00000 271.54986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.08958 242.89659 -652.98616 294.17839 AVER PROP> 21.16252 -407.75544 249.89970 2.33414 247.66206 AVER INTERN> 80.47630 108.15817 0.00000 34.58227 33.18333 AVER EXTERN> -160.39306 -480.79936 0.00000 -268.19382 0.00000 AVER PRESS> 0.00000 -165.10804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 528.00000 0.43163 7.74718 7.99313 9.38281 FLUC PROP> 0.70351 0.14941 7.47370 0.42676 265.91766 FLUC INTERN> 6.28467 6.72353 0.00000 3.53776 3.80521 FLUC EXTERN> 7.21365 7.55204 0.00000 5.18080 0.00000 FLUC PRESS> 0.00000 177.27844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.81586371E-04 -3.81586371E-04 E AT STEP 0 : -407.56446 -407.56446 CORR. COEFFICIENT : -0.73724496 -0.73724496 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33868 239.57690 -649.91559 290.15784 DYNA PROP> 20.90778 -410.69855 246.65735 -0.35987 -407.32480 DYNA INTERN> 78.64202 109.51021 0.00000 35.41167 32.48074 DYNA EXTERN> -148.26414 -491.38773 0.00000 -266.30835 0.00000 DYNA PRESS> 0.00000 271.54986 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 -409.39483 226.83044 -636.22527 274.72027 DYNA PROP> 23.18674 -407.88030 235.01523 1.51453 595.88177 DYNA INTERN> 92.82042 113.85705 0.00000 35.93139 33.58826 DYNA EXTERN> -163.30187 -478.59602 0.00000 -270.52450 0.00000 DYNA PRESS> 0.00000 -397.25451 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 -409.76908 239.14401 -648.91309 289.63356 DYNA PROP> 22.28249 -407.77250 247.04306 1.99658 736.61120 DYNA INTERN> 93.81025 111.17594 0.00000 35.71170 29.55658 DYNA EXTERN> -160.50537 -486.86588 0.00000 -271.79631 0.00000 DYNA PRESS> 0.00000 -491.07413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76908 239.14401 -648.91309 289.63356 DYNA PROP> 22.28249 -407.56649 247.04306 2.20259 736.61120 DYNA INTERN> 93.81025 111.17594 0.00000 35.71170 29.55658 DYNA EXTERN> -160.50537 -486.86588 0.00000 -271.79631 0.00000 DYNA PRESS> 0.00000 -491.07413 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 -409.60444 235.55514 -645.15958 285.28697 DYNA PROP> 22.18275 -407.80303 243.29975 1.80141 -101.80950 DYNA INTERN> 79.54544 107.54475 0.00000 35.45333 37.75515 DYNA EXTERN> -154.74355 -481.44630 0.00000 -269.26841 0.00000 DYNA PRESS> 0.00000 67.87300 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 -410.19203 244.65789 -654.84993 296.31156 DYNA PROP> 21.08019 -407.77499 251.72584 2.41705 205.76850 DYNA INTERN> 82.22992 94.59794 0.00000 36.95752 36.59445 DYNA EXTERN> -152.38638 -481.64881 0.00000 -271.19456 0.00000 DYNA PRESS> 0.00000 -137.17900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.19203 244.65789 -654.84993 296.31156 DYNA PROP> 21.08019 -406.76610 251.72584 3.42593 205.76850 DYNA INTERN> 82.22992 94.59794 0.00000 36.95752 36.59445 DYNA EXTERN> -152.38638 -481.64881 0.00000 -271.19456 0.00000 DYNA PRESS> 0.00000 -137.17900 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 -410.00771 220.90526 -630.91296 267.54412 DYNA PROP> 21.58972 -407.88276 228.23015 2.12494 84.68670 DYNA INTERN> 79.75702 120.45036 0.00000 39.47808 40.04900 DYNA EXTERN> -159.30153 -479.15881 0.00000 -272.18709 0.00000 DYNA PRESS> 0.00000 -56.45780 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 -410.46586 243.76772 -654.23359 295.23345 DYNA PROP> 20.08994 -407.64994 250.36898 2.81592 239.91738 DYNA INTERN> 72.90190 112.76434 0.00000 40.38648 32.66643 DYNA EXTERN> -164.09134 -477.54476 0.00000 -271.31663 0.00000 DYNA PRESS> 0.00000 -159.94492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.46586 243.76772 -654.23359 295.23345 DYNA PROP> 20.08994 -408.46897 250.36898 1.99689 239.91738 DYNA INTERN> 72.90190 112.76434 0.00000 40.38648 32.66643 DYNA EXTERN> -164.09134 -477.54476 0.00000 -271.31663 0.00000 DYNA PRESS> 0.00000 -159.94492 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 -410.10183 234.37877 -644.48060 283.86224 DYNA PROP> 20.96180 -407.64368 241.30433 2.45815 459.79131 DYNA INTERN> 80.99992 115.27407 0.00000 33.70635 38.73080 DYNA EXTERN> -162.24547 -479.52308 0.00000 -271.42319 0.00000 DYNA PRESS> 0.00000 -306.52754 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 -410.55249 251.78608 -662.33857 304.94469 DYNA PROP> 21.09283 -407.57952 258.36095 2.97298 117.99462 DYNA INTERN> 79.56860 96.47916 0.00000 31.67132 32.82963 DYNA EXTERN> -144.46857 -486.63538 0.00000 -271.78333 0.00000 DYNA PRESS> 0.00000 -78.66308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.55249 251.78608 -662.33857 304.94469 DYNA PROP> 21.09283 -408.82256 258.36095 1.72993 117.99462 DYNA INTERN> 79.56860 96.47916 0.00000 31.67132 32.82963 DYNA EXTERN> -144.46857 -486.63538 0.00000 -271.78333 0.00000 DYNA PRESS> 0.00000 -78.66308 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 -410.27385 253.69641 -663.97027 307.25835 DYNA PROP> 21.08356 -407.66928 260.52292 2.60458 594.87986 DYNA INTERN> 79.14610 102.99194 0.00000 33.21417 35.17195 DYNA EXTERN> -161.49197 -480.69593 0.00000 -272.30653 0.00000 DYNA PRESS> 0.00000 -396.58657 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 -410.59294 251.36911 -661.96205 304.43968 DYNA PROP> 21.08243 -407.79393 258.09557 2.79901 656.97185 DYNA INTERN> 79.16314 102.46293 0.00000 37.61772 32.45523 DYNA EXTERN> -158.85621 -479.77197 0.00000 -275.03290 0.00000 DYNA PRESS> 0.00000 -437.98123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.12575 241.99168 -652.11743 293.08243 AVER PROP> 21.30248 -407.74135 249.14094 2.38440 253.33450 AVER INTERN> 80.49691 108.11778 0.00000 36.01264 33.37604 AVER EXTERN> -157.89588 -481.07291 0.00000 -271.15202 0.00000 AVER PRESS> 0.00000 -168.88967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 530.00000 0.39141 8.77800 9.01003 10.63126 FLUC PROP> 0.65939 0.09319 8.56191 0.41047 250.01528 FLUC INTERN> 5.79341 6.95895 0.00000 4.16080 3.46663 FLUC EXTERN> 6.42218 5.66151 0.00000 1.41035 0.00000 FLUC PRESS> 0.00000 166.67685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73318734E-04 1.73318734E-04 E AT STEP 0 : -407.82810 -407.82810 CORR. COEFFICIENT : 0.53687502 0.53687502 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.59294 251.36911 -661.96205 304.43968 DYNA PROP> 21.08243 -407.74071 258.09557 2.85223 656.97185 DYNA INTERN> 79.16314 102.46293 0.00000 37.61772 32.45523 DYNA EXTERN> -158.85621 -479.77197 0.00000 -275.03290 0.00000 DYNA PRESS> 0.00000 -437.98123 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 -410.53036 259.74662 -670.27698 314.58591 DYNA PROP> 21.51559 -407.91387 266.64465 2.61649 224.29662 DYNA INTERN> 87.17129 96.39364 0.00000 33.69513 28.14597 DYNA EXTERN> -167.10394 -474.11917 0.00000 -274.45989 0.00000 DYNA PRESS> 0.00000 -149.53108 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 -409.86133 230.03029 -639.89162 278.59568 DYNA PROP> 21.91403 -407.92410 237.56330 1.93723 -85.70362 DYNA INTERN> 86.37034 121.53602 0.00000 34.25261 38.80806 DYNA EXTERN> -162.40667 -484.63351 0.00000 -273.81847 0.00000 DYNA PRESS> 0.00000 57.13575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86133 230.03029 -639.89162 278.59568 DYNA PROP> 21.91403 -408.14723 237.56330 1.71410 -85.70362 DYNA INTERN> 86.37034 121.53602 0.00000 34.25261 38.80806 DYNA EXTERN> -162.40667 -484.63351 0.00000 -273.81847 0.00000 DYNA PRESS> 0.00000 57.13575 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 -410.06587 238.72309 -648.78896 289.12377 DYNA PROP> 21.47329 -407.93392 245.99377 2.13195 375.94827 DYNA INTERN> 85.24951 109.23668 0.00000 31.99398 30.41887 DYNA EXTERN> -151.80393 -480.92268 0.00000 -272.96138 0.00000 DYNA PRESS> 0.00000 -250.63218 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 -409.85377 240.55118 -650.40494 291.33781 DYNA PROP> 21.44867 -407.77124 247.84096 2.08253 235.41118 DYNA INTERN> 83.94331 112.96668 0.00000 39.78322 31.17443 DYNA EXTERN> -162.63057 -484.63671 0.00000 -271.00531 0.00000 DYNA PRESS> 0.00000 -156.94079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85377 240.55118 -650.40494 291.33781 DYNA PROP> 21.44867 -407.07122 247.84096 2.78254 235.41118 DYNA INTERN> 83.94331 112.96668 0.00000 39.78322 31.17443 DYNA EXTERN> -162.63057 -484.63671 0.00000 -271.00531 0.00000 DYNA PRESS> 0.00000 -156.94079 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 -410.26737 242.09382 -652.36118 293.20614 DYNA PROP> 20.76773 -407.73977 249.03378 2.52760 514.14094 DYNA INTERN> 81.09286 102.80462 0.00000 33.13974 36.46436 DYNA EXTERN> -148.69893 -488.10580 0.00000 -269.05803 0.00000 DYNA PRESS> 0.00000 -342.76062 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 -409.50540 232.66997 -642.17537 281.79267 DYNA PROP> 21.61741 -407.69154 240.25602 1.81386 123.31726 DYNA INTERN> 82.64238 119.52189 0.00000 33.50395 41.72272 DYNA EXTERN> -159.00859 -491.58523 0.00000 -268.97248 0.00000 DYNA PRESS> 0.00000 -82.21151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50540 232.66997 -642.17537 281.79267 DYNA PROP> 21.61741 -406.83238 240.25602 2.67302 123.31726 DYNA INTERN> 82.64238 119.52189 0.00000 33.50395 41.72272 DYNA EXTERN> -159.00859 -491.58523 0.00000 -268.97248 0.00000 DYNA PRESS> 0.00000 -82.21151 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 -410.13791 239.26883 -649.40674 289.78472 DYNA PROP> 21.20680 -407.65357 246.31811 2.48434 544.77062 DYNA INTERN> 89.32722 102.02501 0.00000 38.60544 33.93136 DYNA EXTERN> -160.22312 -482.86043 0.00000 -270.21222 0.00000 DYNA PRESS> 0.00000 -363.18041 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 -409.80510 249.17142 -658.97652 301.77801 DYNA PROP> 21.05643 -407.61464 256.35474 2.19046 244.37075 DYNA INTERN> 71.97425 118.13898 0.00000 22.13471 36.02292 DYNA EXTERN> -164.86692 -473.88463 0.00000 -268.49583 0.00000 DYNA PRESS> 0.00000 -162.91383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.80510 249.17142 -658.97652 301.77801 DYNA PROP> 21.05643 -408.67026 256.35474 1.13484 244.37075 DYNA INTERN> 71.97425 118.13898 0.00000 22.13471 36.02292 DYNA EXTERN> -164.86692 -473.88463 0.00000 -268.49583 0.00000 DYNA PRESS> 0.00000 -162.91383 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 -410.19883 249.49649 -659.69532 302.17171 DYNA PROP> 20.70540 -407.58265 256.29692 2.61618 -3.48600 DYNA INTERN> 71.42691 109.77852 0.00000 34.35112 32.04048 DYNA EXTERN> -161.04656 -477.66832 0.00000 -268.57747 0.00000 DYNA PRESS> 0.00000 2.32400 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 -409.82392 244.17930 -654.00323 295.73193 DYNA PROP> 21.90832 -407.73416 251.37440 2.08976 110.90328 DYNA INTERN> 83.23010 95.32322 0.00000 36.49837 35.81952 DYNA EXTERN> -164.14715 -467.84264 0.00000 -272.88465 0.00000 DYNA PRESS> 0.00000 -73.93552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.09939 242.18747 -652.28686 293.31956 AVER PROP> 21.36422 -407.74333 249.25851 2.35606 231.34500 AVER INTERN> 82.76946 106.48564 0.00000 35.58283 33.47496 AVER EXTERN> -157.62922 -481.66900 0.00000 -271.30153 0.00000 AVER PRESS> 0.00000 -154.23000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 532.00000 0.42917 8.51280 8.77964 10.31008 FLUC PROP> 0.67541 0.11590 8.25072 0.45290 247.97144 FLUC INTERN> 6.34622 7.04530 0.00000 4.28918 3.95631 FLUC EXTERN> 6.75287 6.98253 0.00000 2.21755 0.00000 FLUC PRESS> 0.00000 165.31429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.00270498E-04 3.00270498E-04 E AT STEP 0 : -407.89361 -407.89361 CORR. COEFFICIENT : 0.74791044 0.74791044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.82392 244.17930 -654.00323 295.73193 DYNA PROP> 21.90832 -408.43749 251.37440 1.38644 110.90328 DYNA INTERN> 83.23010 95.32322 0.00000 36.49837 35.81952 DYNA EXTERN> -164.14715 -467.84264 0.00000 -272.88465 0.00000 DYNA PRESS> 0.00000 -73.93552 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 -410.81898 244.09260 -654.91158 295.62692 DYNA PROP> 20.00531 -407.54812 250.49509 3.27086 -10.46874 DYNA INTERN> 73.83866 103.74767 0.00000 31.35459 36.92654 DYNA EXTERN> -150.80321 -478.24231 0.00000 -271.73351 0.00000 DYNA PRESS> 0.00000 6.97916 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 -410.44894 247.20796 -657.65690 299.40001 DYNA PROP> 20.63218 -407.55548 253.91227 2.89346 602.16908 DYNA INTERN> 84.45433 94.72565 0.00000 28.05499 32.43036 DYNA EXTERN> -162.33069 -461.29205 0.00000 -273.69949 0.00000 DYNA PRESS> 0.00000 -401.44605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.44894 247.20796 -657.65690 299.40001 DYNA PROP> 20.63218 -408.79005 253.91227 1.65889 602.16908 DYNA INTERN> 84.45433 94.72565 0.00000 28.05499 32.43036 DYNA EXTERN> -162.33069 -461.29205 0.00000 -273.69949 0.00000 DYNA PRESS> 0.00000 -401.44605 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 -410.38739 240.73714 -651.12453 291.56304 DYNA PROP> 21.35143 -407.71964 247.52844 2.66775 402.75257 DYNA INTERN> 85.20277 98.63355 0.00000 37.07342 33.85460 DYNA EXTERN> -166.21663 -463.46560 0.00000 -276.20665 0.00000 DYNA PRESS> 0.00000 -268.50172 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 -410.63688 237.61033 -648.24721 287.77607 DYNA PROP> 21.00644 -407.78187 244.12880 2.85500 608.53646 DYNA INTERN> 88.00066 100.28266 0.00000 37.52572 31.89111 DYNA EXTERN> -160.10985 -471.12767 0.00000 -274.70983 0.00000 DYNA PRESS> 0.00000 -405.69097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.63688 237.61033 -648.24721 287.77607 DYNA PROP> 21.00644 -408.61240 244.12880 2.02448 608.53646 DYNA INTERN> 88.00066 100.28266 0.00000 37.52572 31.89111 DYNA EXTERN> -160.10985 -471.12767 0.00000 -274.70983 0.00000 DYNA PRESS> 0.00000 -405.69097 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 -410.24944 247.65378 -657.90322 299.93995 DYNA PROP> 21.17794 -407.71736 254.51663 2.53209 475.48550 DYNA INTERN> 83.56036 104.29944 0.00000 36.30769 29.95429 DYNA EXTERN> -162.54146 -476.96743 0.00000 -272.51612 0.00000 DYNA PRESS> 0.00000 -316.99034 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 -410.71127 251.46761 -662.17889 304.55899 DYNA PROP> 20.53315 -407.80601 257.95033 2.90526 -423.82837 DYNA INTERN> 80.74842 109.06213 0.00000 35.59445 33.20200 DYNA EXTERN> -162.50137 -486.96277 0.00000 -271.32174 0.00000 DYNA PRESS> 0.00000 282.55224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.71127 251.46761 -662.17889 304.55899 DYNA PROP> 20.53315 -407.64595 257.95033 3.06532 -423.82837 DYNA INTERN> 80.74842 109.06213 0.00000 35.59445 33.20200 DYNA EXTERN> -162.50137 -486.96277 0.00000 -271.32174 0.00000 DYNA PRESS> 0.00000 282.55224 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 -410.83115 241.48716 -652.31831 292.47140 DYNA PROP> 20.03240 -407.69355 247.72873 3.13760 -127.78071 DYNA INTERN> 79.21603 110.47845 0.00000 30.34101 38.04307 DYNA EXTERN> -146.11738 -495.91816 0.00000 -268.36133 0.00000 DYNA PRESS> 0.00000 85.18714 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 -410.42667 257.63236 -668.05903 312.02528 DYNA PROP> 19.99639 -407.81161 263.99532 2.61506 562.88767 DYNA INTERN> 80.28717 101.45457 0.00000 34.27960 32.66077 DYNA EXTERN> -163.35649 -484.86206 0.00000 -268.52261 0.00000 DYNA PRESS> 0.00000 -375.25844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.42667 257.63236 -668.05903 312.02528 DYNA PROP> 19.99639 -410.04923 263.99532 0.37744 562.88767 DYNA INTERN> 80.28717 101.45457 0.00000 34.27960 32.66077 DYNA EXTERN> -163.35649 -484.86206 0.00000 -268.52261 0.00000 DYNA PRESS> 0.00000 -375.25844 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 -410.30896 245.01793 -655.32689 296.74761 DYNA PROP> 20.19169 -407.62138 251.32139 2.68758 21.63360 DYNA INTERN> 76.29011 111.11549 0.00000 32.70824 38.82213 DYNA EXTERN> -153.34024 -494.54022 0.00000 -266.38240 0.00000 DYNA PRESS> 0.00000 -14.42240 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 -409.67456 248.24560 -657.92016 300.65673 DYNA PROP> 20.92218 -407.70165 255.09120 1.97291 182.68670 DYNA INTERN> 83.77230 97.32371 0.00000 35.80811 37.74708 DYNA EXTERN> -166.08870 -477.98972 0.00000 -268.49294 0.00000 DYNA PRESS> 0.00000 -121.79114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.05285 242.52993 -652.58278 293.73433 AVER PROP> 21.21433 -407.73450 249.48616 2.31835 250.04691 AVER INTERN> 82.53892 106.75718 0.00000 34.68943 34.43410 AVER EXTERN> -161.91780 -477.26325 0.00000 -271.82136 0.00000 AVER PRESS> 0.00000 -166.69794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 534.00000 0.42344 8.13016 8.39664 9.84664 FLUC PROP> 0.76480 0.09784 7.83804 0.45414 293.46590 FLUC INTERN> 6.77510 6.63888 0.00000 4.07777 4.23955 FLUC EXTERN> 7.70676 10.60263 0.00000 3.22899 0.00000 FLUC PRESS> 0.00000 195.64394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.75977106E-05 -2.75977106E-05 E AT STEP 0 : -407.72068 -407.72068 CORR. COEFFICIENT : -8.14268468E-02 -8.14268468E-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> 267000 534.00000 -409.67456 248.24560 -657.92016 300.65673 DYNA PROP> 20.92218 -409.78002 255.09120 -0.10545 182.68670 DYNA INTERN> 83.77230 97.32371 0.00000 35.80811 37.74708 DYNA EXTERN> -166.08870 -477.98972 0.00000 -268.49294 0.00000 DYNA PRESS> 0.00000 -121.79114 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 -410.08481 254.26832 -664.35313 307.95100 DYNA PROP> 20.66355 -407.76524 261.00590 2.31957 643.46482 DYNA INTERN> 86.05218 93.54777 0.00000 35.34375 33.52842 DYNA EXTERN> -164.60305 -474.42439 0.00000 -273.79782 0.00000 DYNA PRESS> 0.00000 -428.97655 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 -409.51963 235.07121 -644.59084 284.70088 DYNA PROP> 21.96685 -407.72795 242.48100 1.79167 -8.63472 DYNA INTERN> 85.83386 101.11209 0.00000 40.58954 36.57641 DYNA EXTERN> -160.32633 -476.29390 0.00000 -272.08250 0.00000 DYNA PRESS> 0.00000 5.75648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.51963 235.07121 -644.59084 284.70088 DYNA PROP> 21.96685 -406.45519 242.48100 3.06444 -8.63472 DYNA INTERN> 85.83386 101.11209 0.00000 40.58954 36.57641 DYNA EXTERN> -160.32633 -476.29390 0.00000 -272.08250 0.00000 DYNA PRESS> 0.00000 5.75648 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 -409.79804 246.07177 -655.86981 298.02394 DYNA PROP> 21.27578 -407.51157 253.08764 2.28647 372.62281 DYNA INTERN> 82.36648 106.15427 0.00000 37.43442 36.15914 DYNA EXTERN> -161.38093 -483.04391 0.00000 -273.55927 0.00000 DYNA PRESS> 0.00000 -248.41520 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 -409.46859 244.47981 -653.94840 296.09588 DYNA PROP> 22.00962 -407.60611 252.15600 1.86249 333.28246 DYNA INTERN> 88.75706 109.10207 0.00000 31.49352 29.95290 DYNA EXTERN> -159.99814 -482.39012 0.00000 -270.86569 0.00000 DYNA PRESS> 0.00000 -222.18831 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> 267400 534.80000 -409.46859 244.47981 -653.94840 296.09588 DYNA PROP> 22.00962 -406.52547 252.15600 2.94312 333.28246 DYNA INTERN> 88.75706 109.10207 0.00000 31.49352 29.95290 DYNA EXTERN> -159.99814 -482.39012 0.00000 -270.86569 0.00000 DYNA PRESS> 0.00000 -222.18831 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 -410.47313 260.98231 -671.45545 316.08249 DYNA PROP> 21.40248 -407.50261 267.89869 2.97052 276.97362 DYNA INTERN> 79.43560 96.80065 0.00000 29.04759 34.63511 DYNA EXTERN> -159.91919 -480.09307 0.00000 -271.36214 0.00000 DYNA PRESS> 0.00000 -184.64908 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 -410.38699 243.94407 -654.33106 295.44703 DYNA PROP> 21.52518 -407.35162 250.88245 3.03537 777.89685 DYNA INTERN> 97.74164 100.49399 0.00000 30.95146 36.30480 DYNA EXTERN> -174.81155 -473.11962 0.00000 -271.89180 0.00000 DYNA PRESS> 0.00000 -518.59790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38699 243.94407 -654.33106 295.44703 DYNA PROP> 21.52518 -406.55779 250.88245 3.82920 777.89685 DYNA INTERN> 97.74164 100.49399 0.00000 30.95146 36.30480 DYNA EXTERN> -174.81155 -473.11962 0.00000 -271.89180 0.00000 DYNA PRESS> 0.00000 -518.59790 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 -410.43018 248.95798 -659.38817 301.51951 DYNA PROP> 20.74142 -407.50363 255.67068 2.92656 480.35102 DYNA INTERN> 73.25986 110.92063 0.00000 35.17370 36.02536 DYNA EXTERN> -175.05521 -469.61046 0.00000 -270.10205 0.00000 DYNA PRESS> 0.00000 -320.23402 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 -410.04704 254.83945 -664.88649 308.64270 DYNA PROP> 21.67985 -407.54727 261.96500 2.49977 606.06579 DYNA INTERN> 87.52431 109.43668 0.00000 30.73884 33.69672 DYNA EXTERN> -160.93354 -496.39727 0.00000 -268.95222 0.00000 DYNA PRESS> 0.00000 -404.04386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.04704 254.83945 -664.88649 308.64270 DYNA PROP> 21.67985 -408.98418 261.96500 1.06286 606.06579 DYNA INTERN> 87.52431 109.43668 0.00000 30.73884 33.69672 DYNA EXTERN> -160.93354 -496.39727 0.00000 -268.95222 0.00000 DYNA PRESS> 0.00000 -404.04386 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 -410.26800 261.86739 -672.13539 317.15443 DYNA PROP> 20.83976 -407.70852 268.72928 2.55948 214.71187 DYNA INTERN> 78.87526 108.00857 0.00000 26.29147 39.53464 DYNA EXTERN> -169.62045 -484.56867 0.00000 -270.65622 0.00000 DYNA PRESS> 0.00000 -143.14125 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 -409.96038 243.30663 -653.26700 294.67500 DYNA PROP> 21.58426 -407.54609 250.62712 2.41429 -133.40434 DYNA INTERN> 80.28793 112.32409 0.00000 29.48628 35.38980 DYNA EXTERN> -154.18600 -486.69186 0.00000 -269.87724 0.00000 DYNA PRESS> 0.00000 88.93623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.95521 243.16584 -653.12105 294.50449 AVER PROP> 21.51669 -407.57526 250.30321 2.37995 276.05461 AVER INTERN> 84.53968 106.54547 0.00000 34.36599 35.39851 AVER EXTERN> -162.47652 -480.82616 0.00000 -270.66802 0.00000 AVER PRESS> 0.00000 -184.03641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 536.00000 0.38163 8.71562 8.96605 10.55571 FLUC PROP> 0.66863 0.10566 8.51457 0.41367 254.52677 FLUC INTERN> 6.35049 7.20445 0.00000 3.79180 4.16029 FLUC EXTERN> 6.16464 6.23729 0.00000 2.21139 0.00000 FLUC PRESS> 0.00000 169.68452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25666150E-04 1.25666150E-04 E AT STEP 0 : -407.63815 -407.63815 CORR. COEFFICIENT : 0.34332334 0.34332334 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.96038 243.30663 -653.26700 294.67500 DYNA PROP> 21.58426 -407.23793 250.62712 2.72245 -133.40434 DYNA INTERN> 80.28793 112.32409 0.00000 29.48628 35.38980 DYNA EXTERN> -154.18600 -486.69186 0.00000 -269.87724 0.00000 DYNA PRESS> 0.00000 88.93623 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 -409.63251 235.05307 -644.68557 284.67890 DYNA PROP> 22.31956 -407.47758 242.63063 2.15493 235.30619 DYNA INTERN> 87.90704 113.16477 0.00000 32.23176 39.23223 DYNA EXTERN> -172.70301 -478.39310 0.00000 -266.12527 0.00000 DYNA PRESS> 0.00000 -156.87079 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 -409.83117 245.57297 -655.40414 297.41983 DYNA PROP> 21.61452 -407.39598 252.96891 2.43519 724.26152 DYNA INTERN> 85.63889 106.70833 0.00000 34.27522 41.98521 DYNA EXTERN> -168.61743 -489.60612 0.00000 -265.78824 0.00000 DYNA PRESS> 0.00000 -482.84101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.83117 245.57297 -655.40414 297.41983 DYNA PROP> 21.61452 -405.70361 252.96891 4.12756 724.26152 DYNA INTERN> 85.63889 106.70833 0.00000 34.27522 41.98521 DYNA EXTERN> -168.61743 -489.60612 0.00000 -265.78824 0.00000 DYNA PRESS> 0.00000 -482.84101 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 -409.77736 232.85401 -642.63137 282.01557 DYNA PROP> 21.74709 -407.39406 240.32914 2.38329 100.93834 DYNA INTERN> 86.36743 103.07696 0.00000 37.72197 39.16307 DYNA EXTERN> -156.43923 -486.66495 0.00000 -265.85662 0.00000 DYNA PRESS> 0.00000 -67.29223 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 -408.84474 229.20306 -638.04779 277.59380 DYNA PROP> 23.26712 -407.57751 237.77721 1.26723 208.27123 DYNA INTERN> 88.68907 110.80890 0.00000 30.58475 39.36554 DYNA EXTERN> -151.37949 -488.45827 0.00000 -267.65830 0.00000 DYNA PRESS> 0.00000 -138.84749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.84474 229.20306 -638.04779 277.59380 DYNA PROP> 23.26712 -407.03635 237.77721 1.80839 208.27123 DYNA INTERN> 88.68907 110.80890 0.00000 30.58475 39.36554 DYNA EXTERN> -151.37949 -488.45827 0.00000 -267.65830 0.00000 DYNA PRESS> 0.00000 -138.84749 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 -410.25767 244.57317 -654.83084 296.20895 DYNA PROP> 20.87507 -407.19419 251.31935 3.06349 169.43082 DYNA INTERN> 81.70460 115.08370 0.00000 27.09987 37.64059 DYNA EXTERN> -167.76945 -477.84054 0.00000 -270.74961 0.00000 DYNA PRESS> 0.00000 -112.95388 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 -409.39710 244.15761 -653.55472 295.70566 DYNA PROP> 22.56482 -407.52966 251.96685 1.86744 179.98143 DYNA INTERN> 87.76152 114.02892 0.00000 23.53047 31.34658 DYNA EXTERN> -158.12113 -483.82648 0.00000 -268.27459 0.00000 DYNA PRESS> 0.00000 -119.98762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.39710 244.15761 -653.55472 295.70566 DYNA PROP> 22.56482 -408.05942 251.96685 1.33769 179.98143 DYNA INTERN> 87.76152 114.02892 0.00000 23.53047 31.34658 DYNA EXTERN> -158.12113 -483.82648 0.00000 -268.27459 0.00000 DYNA PRESS> 0.00000 -119.98762 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 -410.18431 239.52434 -649.70865 290.09418 DYNA PROP> 21.40729 -407.45217 246.49381 2.73214 757.75546 DYNA INTERN> 91.72442 108.64561 0.00000 29.37896 35.25974 DYNA EXTERN> -168.21703 -473.47472 0.00000 -273.02563 0.00000 DYNA PRESS> 0.00000 -505.17031 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 -409.01786 233.17416 -642.19202 282.40331 DYNA PROP> 22.77720 -407.45171 241.29898 1.56614 536.92045 DYNA INTERN> 96.05844 123.65551 0.00000 29.71194 29.81241 DYNA EXTERN> -166.79219 -480.93003 0.00000 -273.70810 0.00000 DYNA PRESS> 0.00000 -357.94696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01786 233.17416 -642.19202 282.40331 DYNA PROP> 22.77720 -404.93310 241.29898 4.08476 536.92045 DYNA INTERN> 96.05844 123.65551 0.00000 29.71194 29.81241 DYNA EXTERN> -166.79219 -480.93003 0.00000 -273.70810 0.00000 DYNA PRESS> 0.00000 -357.94696 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 -410.02801 231.93724 -641.96525 280.90524 DYNA PROP> 21.14016 -407.49100 239.19205 2.53702 624.89275 DYNA INTERN> 86.00970 116.58570 0.00000 40.28904 39.00461 DYNA EXTERN> -168.81887 -479.58390 0.00000 -275.45153 0.00000 DYNA PRESS> 0.00000 -416.59517 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 -409.66848 251.89465 -661.56312 305.07618 DYNA PROP> 22.11248 -407.50221 259.41884 2.16626 -132.06605 DYNA INTERN> 86.88042 105.38930 0.00000 30.80178 26.19419 DYNA EXTERN> -152.80637 -489.14262 0.00000 -268.87983 0.00000 DYNA PRESS> 0.00000 88.04403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.87734 244.43774 -654.31507 296.04492 AVER PROP> 21.66863 -407.43872 251.75530 2.43862 252.83431 AVER INTERN> 83.65267 109.04399 0.00000 31.70251 35.80383 AVER EXTERN> -162.42229 -482.43173 0.00000 -269.66407 0.00000 AVER PRESS> 0.00000 -168.55621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 538.00000 0.40876 8.26346 8.53698 10.00809 FLUC PROP> 0.67411 0.08585 8.00925 0.44161 289.39517 FLUC INTERN> 6.25093 6.77397 0.00000 4.20260 4.35996 FLUC EXTERN> 6.83633 5.54962 0.00000 3.06328 0.00000 FLUC PRESS> 0.00000 192.93012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20345743E-04 -1.20345743E-04 E AT STEP 0 : -407.37849 -407.37849 CORR. COEFFICIENT : -0.40465714 -0.40465714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66848 251.89465 -661.56312 305.07618 DYNA PROP> 22.11248 -408.08211 259.41884 1.58636 -132.06605 DYNA INTERN> 86.88042 105.38930 0.00000 30.80178 26.19419 DYNA EXTERN> -152.80637 -489.14262 0.00000 -268.87983 0.00000 DYNA PRESS> 0.00000 88.04403 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 -409.41832 233.53895 -642.95727 282.84512 DYNA PROP> 22.63221 -407.45942 241.31145 1.95890 534.62644 DYNA INTERN> 84.71051 107.44612 0.00000 43.78972 43.27647 DYNA EXTERN> -164.08291 -493.49535 0.00000 -264.60182 0.00000 DYNA PRESS> 0.00000 -356.41763 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 -410.01033 245.42442 -655.43475 297.23992 DYNA PROP> 21.82578 -407.38955 252.56125 2.62078 301.84386 DYNA INTERN> 90.33017 102.47522 0.00000 31.74062 35.16673 DYNA EXTERN> -150.70037 -500.15959 0.00000 -264.28754 0.00000 DYNA PRESS> 0.00000 -201.22924 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> 269200 538.40000 -410.01033 245.42442 -655.43475 297.23992 DYNA PROP> 21.82578 -406.36573 252.56125 3.64460 301.84386 DYNA INTERN> 90.33017 102.47522 0.00000 31.74062 35.16673 DYNA EXTERN> -150.70037 -500.15959 0.00000 -264.28754 0.00000 DYNA PRESS> 0.00000 -201.22924 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 -409.83883 250.43230 -660.27113 303.30510 DYNA PROP> 21.46161 -407.44713 257.54449 2.39169 129.69330 DYNA INTERN> 91.21338 105.95811 0.00000 29.42227 34.76575 DYNA EXTERN> -157.67025 -496.53957 0.00000 -267.42082 0.00000 DYNA PRESS> 0.00000 -86.46220 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 -410.09686 246.54476 -656.64162 298.59679 DYNA PROP> 21.34205 -407.35576 253.52595 2.74110 197.53019 DYNA INTERN> 81.90551 102.12305 0.00000 31.79048 37.44048 DYNA EXTERN> -148.27885 -492.06587 0.00000 -269.55642 0.00000 DYNA PRESS> 0.00000 -131.68679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.09686 246.54476 -656.64162 298.59679 DYNA PROP> 21.34205 -407.22268 253.52595 2.87418 197.53019 DYNA INTERN> 81.90551 102.12305 0.00000 31.79048 37.44048 DYNA EXTERN> -148.27885 -492.06587 0.00000 -269.55642 0.00000 DYNA PRESS> 0.00000 -131.68679 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 -408.95985 228.03481 -636.99466 276.17891 DYNA PROP> 23.11641 -407.67773 236.22301 1.28212 -62.74220 DYNA INTERN> 93.30418 115.07201 0.00000 40.67183 33.86244 DYNA EXTERN> -159.97080 -490.72698 0.00000 -269.20735 0.00000 DYNA PRESS> 0.00000 41.82813 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 -409.55484 235.27942 -644.83426 284.95305 DYNA PROP> 21.56144 -407.41500 242.91933 2.13984 339.93784 DYNA INTERN> 95.75849 104.69326 0.00000 33.04682 30.50961 DYNA EXTERN> -156.12071 -485.48935 0.00000 -267.23238 0.00000 DYNA PRESS> 0.00000 -226.62523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.55484 235.27942 -644.83426 284.95305 DYNA PROP> 21.56144 -406.43972 242.91933 3.11512 339.93784 DYNA INTERN> 95.75849 104.69326 0.00000 33.04682 30.50961 DYNA EXTERN> -156.12071 -485.48935 0.00000 -267.23238 0.00000 DYNA PRESS> 0.00000 -226.62523 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 -409.58634 248.77027 -658.35661 301.29216 DYNA PROP> 21.57466 -407.27151 256.26048 2.31484 334.97043 DYNA INTERN> 80.55382 111.98448 0.00000 34.84137 31.21149 DYNA EXTERN> -168.42955 -482.30619 0.00000 -266.21203 0.00000 DYNA PRESS> 0.00000 -223.31362 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 -409.57571 233.15214 -642.72784 282.37664 DYNA PROP> 21.80293 -407.28784 240.85695 2.28787 -370.87209 DYNA INTERN> 79.91432 116.10178 0.00000 31.01026 36.91429 DYNA EXTERN> -152.54922 -487.66945 0.00000 -266.44982 0.00000 DYNA PRESS> 0.00000 247.24806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57571 233.15214 -642.72784 282.37664 DYNA PROP> 21.80293 -407.72236 240.85695 1.85335 -370.87209 DYNA INTERN> 79.91432 116.10178 0.00000 31.01026 36.91429 DYNA EXTERN> -152.54922 -487.66945 0.00000 -266.44982 0.00000 DYNA PRESS> 0.00000 247.24806 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 -410.15514 238.86851 -649.02365 289.29989 DYNA PROP> 21.77355 -407.41875 246.32219 2.73640 86.85200 DYNA INTERN> 82.74006 108.21647 0.00000 33.44223 42.48329 DYNA EXTERN> -156.22166 -492.15350 0.00000 -267.53055 0.00000 DYNA PRESS> 0.00000 -57.90133 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 -409.93582 231.19521 -641.13103 280.00655 DYNA PROP> 22.17164 -407.48005 238.73122 2.45577 710.55962 DYNA INTERN> 93.82134 114.62195 0.00000 33.61917 36.29987 DYNA EXTERN> -167.55252 -485.91236 0.00000 -266.02849 0.00000 DYNA PRESS> 0.00000 -473.70641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.85481 243.36589 -653.22070 294.74678 AVER PROP> 21.71854 -407.41189 250.69679 2.44291 239.79140 AVER INTERN> 86.12105 110.48228 0.00000 34.20559 34.35013 AVER EXTERN> -161.23752 -490.00440 0.00000 -267.13782 0.00000 AVER PRESS> 0.00000 -159.86094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 540.00000 0.39590 8.82596 9.07568 10.68935 FLUC PROP> 0.66711 0.08193 8.57065 0.42454 272.75978 FLUC INTERN> 6.60177 6.56786 0.00000 3.64013 4.07925 FLUC EXTERN> 6.61191 6.28535 0.00000 1.86987 0.00000 FLUC PRESS> 0.00000 181.83985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82546528E-05 2.82546528E-05 E AT STEP 0 : -407.42604 -407.42604 CORR. COEFFICIENT : 9.95582911E-02 9.95582911E-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> 270000 540.00000 -409.93582 231.19521 -641.13103 280.00655 DYNA PROP> 22.17164 -410.75767 238.73122 -0.82185 710.55962 DYNA INTERN> 93.82134 114.62195 0.00000 33.61917 36.29987 DYNA EXTERN> -167.55252 -485.91236 0.00000 -266.02849 0.00000 DYNA PRESS> 0.00000 -473.70641 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 -409.62721 240.17860 -649.80581 290.88656 DYNA PROP> 22.20251 -407.54933 247.90868 2.07788 609.67850 DYNA INTERN> 92.58650 111.10898 0.00000 27.34941 35.06092 DYNA EXTERN> -159.93741 -487.91914 0.00000 -268.05507 0.00000 DYNA PRESS> 0.00000 -406.45233 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 -409.76593 241.49416 -651.26009 292.47988 DYNA PROP> 22.44099 -407.70211 249.09052 2.06382 147.78334 DYNA INTERN> 83.77253 105.79533 0.00000 34.05802 34.13060 DYNA EXTERN> -161.32334 -476.51176 0.00000 -271.18146 0.00000 DYNA PRESS> 0.00000 -98.52223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76593 241.49416 -651.26009 292.47988 DYNA PROP> 22.44099 -407.20670 249.09052 2.55923 147.78334 DYNA INTERN> 83.77253 105.79533 0.00000 34.05802 34.13060 DYNA EXTERN> -161.32334 -476.51176 0.00000 -271.18146 0.00000 DYNA PRESS> 0.00000 -98.52223 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 -410.47689 249.58959 -660.06648 302.28446 DYNA PROP> 20.99536 -407.71616 256.65629 2.76073 -75.72986 DYNA INTERN> 77.25409 109.54743 0.00000 34.78481 36.32910 DYNA EXTERN> -162.49827 -483.46729 0.00000 -272.01635 0.00000 DYNA PRESS> 0.00000 50.48657 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 -410.63492 245.15964 -655.79455 296.91923 DYNA PROP> 20.27406 -407.59619 252.07782 3.03872 -65.97921 DYNA INTERN> 75.59769 124.25112 0.00000 32.06609 30.83989 DYNA EXTERN> -155.10617 -492.42086 0.00000 -271.02230 0.00000 DYNA PRESS> 0.00000 43.98614 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> 270400 540.80000 -410.63492 245.15964 -655.79455 296.91923 DYNA PROP> 20.27406 -407.27309 252.07782 3.36183 -65.97921 DYNA INTERN> 75.59769 124.25112 0.00000 32.06609 30.83989 DYNA EXTERN> -155.10617 -492.42086 0.00000 -271.02230 0.00000 DYNA PRESS> 0.00000 43.98614 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 -409.18278 241.08937 -650.27215 291.98962 DYNA PROP> 22.21536 -407.31187 248.99199 1.87091 541.14109 DYNA INTERN> 87.26484 113.15775 0.00000 43.55472 31.46647 DYNA EXTERN> -176.07930 -484.11946 0.00000 -265.51717 0.00000 DYNA PRESS> 0.00000 -360.76072 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 -409.34991 243.83747 -653.18738 295.31792 DYNA PROP> 22.44434 -407.21332 251.71938 2.13659 292.55615 DYNA INTERN> 84.79569 104.31618 0.00000 36.03642 36.38230 DYNA EXTERN> -160.84471 -490.38799 0.00000 -263.48527 0.00000 DYNA PRESS> 0.00000 -195.03744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.34991 243.83747 -653.18738 295.31792 DYNA PROP> 22.44434 -408.10640 251.71938 1.24351 292.55615 DYNA INTERN> 84.79569 104.31618 0.00000 36.03642 36.38230 DYNA EXTERN> -160.84471 -490.38799 0.00000 -263.48527 0.00000 DYNA PRESS> 0.00000 -195.03744 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 -409.38173 236.67605 -646.05778 286.64454 DYNA PROP> 21.96022 -407.29660 244.38820 2.08513 316.92046 DYNA INTERN> 84.10499 114.65752 0.00000 36.83358 29.25207 DYNA EXTERN> -162.28249 -481.65961 0.00000 -266.96384 0.00000 DYNA PRESS> 0.00000 -211.28030 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 -410.03572 248.37942 -658.41513 300.81879 DYNA PROP> 21.02233 -407.35242 255.31669 2.68330 104.13517 DYNA INTERN> 81.87349 113.33347 0.00000 36.18432 33.13066 DYNA EXTERN> -165.40419 -492.54100 0.00000 -264.99190 0.00000 DYNA PRESS> 0.00000 -69.42345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.03572 248.37942 -658.41513 300.81879 DYNA PROP> 21.02233 -408.54557 255.31669 1.49015 104.13517 DYNA INTERN> 81.87349 113.33347 0.00000 36.18432 33.13066 DYNA EXTERN> -165.40419 -492.54100 0.00000 -264.99190 0.00000 DYNA PRESS> 0.00000 -69.42345 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 -409.55031 237.96328 -647.51359 288.20353 DYNA PROP> 21.83648 -407.33422 245.26905 2.21610 315.44458 DYNA INTERN> 85.51730 112.54794 0.00000 29.16004 30.36127 DYNA EXTERN> -152.30280 -487.15919 0.00000 -265.63815 0.00000 DYNA PRESS> 0.00000 -210.29639 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 -410.08304 243.54975 -653.63279 294.96946 DYNA PROP> 21.26353 -407.45774 250.46554 2.62530 258.58319 DYNA INTERN> 80.26767 108.08046 0.00000 31.11875 44.57974 DYNA EXTERN> -155.44358 -496.95624 0.00000 -265.27958 0.00000 DYNA PRESS> 0.00000 -172.38879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.89797 243.83689 -653.73486 295.31722 AVER PROP> 21.69625 -407.45356 251.16563 2.44442 244.95197 AVER INTERN> 84.40091 109.77028 0.00000 33.91917 34.23966 AVER EXTERN> -162.55064 -485.93702 0.00000 -267.57722 0.00000 AVER PRESS> 0.00000 -163.30131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 542.00000 0.40774 8.52416 8.74321 10.32383 FLUC PROP> 0.62051 0.18685 8.29682 0.40355 262.09213 FLUC INTERN> 6.22968 6.80149 0.00000 4.37556 3.99012 FLUC EXTERN> 5.86633 5.94513 0.00000 2.96239 0.00000 FLUC PRESS> 0.00000 174.72809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.04475702E-04 3.04475702E-04 E AT STEP 0 : -407.60595 -407.60595 CORR. COEFFICIENT : 0.47041021 0.47041021 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.08304 243.54975 -653.63279 294.96946 DYNA PROP> 21.26353 -407.36830 250.46554 2.71474 258.58319 DYNA INTERN> 80.26767 108.08046 0.00000 31.11875 44.57974 DYNA EXTERN> -155.44358 -496.95624 0.00000 -265.27958 0.00000 DYNA PRESS> 0.00000 -172.38879 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 -409.93576 244.58959 -654.52535 296.22883 DYNA PROP> 21.22557 -407.49233 251.62734 2.44344 458.46289 DYNA INTERN> 85.70631 110.25233 0.00000 39.48703 34.04842 DYNA EXTERN> -166.14817 -492.52138 0.00000 -265.34989 0.00000 DYNA PRESS> 0.00000 -305.64193 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 -409.21553 244.90848 -654.12401 296.61505 DYNA PROP> 21.79978 -407.47006 252.41939 1.74547 36.40237 DYNA INTERN> 83.92671 98.02822 0.00000 36.75516 36.40101 DYNA EXTERN> -159.08624 -482.20603 0.00000 -267.94284 0.00000 DYNA PRESS> 0.00000 -24.26824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.21553 244.90848 -654.12401 296.61505 DYNA PROP> 21.79978 -408.77913 252.41939 0.43640 36.40237 DYNA INTERN> 83.92671 98.02822 0.00000 36.75516 36.40101 DYNA EXTERN> -159.08624 -482.20603 0.00000 -267.94284 0.00000 DYNA PRESS> 0.00000 -24.26824 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 -410.19369 261.08888 -671.28258 316.21156 DYNA PROP> 20.50015 -407.27116 267.72175 2.92254 438.44143 DYNA INTERN> 70.17993 107.72259 0.00000 27.60832 39.04510 DYNA EXTERN> -168.15424 -482.66494 0.00000 -265.01934 0.00000 DYNA PRESS> 0.00000 -292.29429 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 -409.41853 246.63678 -656.05530 298.70823 DYNA PROP> 21.77977 -407.37333 253.98065 2.04520 59.78494 DYNA INTERN> 83.91256 104.82381 0.00000 30.89959 33.54148 DYNA EXTERN> -163.01438 -478.69888 0.00000 -267.51949 0.00000 DYNA PRESS> 0.00000 -39.85663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.41853 246.63678 -656.05530 298.70823 DYNA PROP> 21.77977 -407.14731 253.98065 2.27121 59.78494 DYNA INTERN> 83.91256 104.82381 0.00000 30.89959 33.54148 DYNA EXTERN> -163.01438 -478.69888 0.00000 -267.51949 0.00000 DYNA PRESS> 0.00000 -39.85663 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 -409.96513 237.80484 -647.76997 288.01165 DYNA PROP> 21.49183 -407.46820 245.03764 2.49692 -113.76245 DYNA INTERN> 73.76851 121.02831 0.00000 36.03999 38.64508 DYNA EXTERN> -170.45354 -477.74347 0.00000 -269.05486 0.00000 DYNA PRESS> 0.00000 75.84164 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 -409.40991 245.01052 -654.42044 296.73864 DYNA PROP> 22.51208 -407.33348 252.64569 2.07643 454.44328 DYNA INTERN> 92.41680 109.79443 0.00000 27.46177 30.47777 DYNA EXTERN> -162.12340 -487.16372 0.00000 -265.28409 0.00000 DYNA PRESS> 0.00000 -302.96219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.40991 245.01052 -654.42044 296.73864 DYNA PROP> 22.51208 -408.13477 252.64569 1.27514 454.44328 DYNA INTERN> 92.41680 109.79443 0.00000 27.46177 30.47777 DYNA EXTERN> -162.12340 -487.16372 0.00000 -265.28409 0.00000 DYNA PRESS> 0.00000 -302.96219 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 -409.48448 246.84497 -656.32945 298.96038 DYNA PROP> 21.82018 -407.21124 254.23318 2.27324 621.81521 DYNA INTERN> 87.40276 113.90661 0.00000 26.77836 35.50164 DYNA EXTERN> -160.58036 -494.16367 0.00000 -265.17479 0.00000 DYNA PRESS> 0.00000 -414.54347 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 -409.60235 238.11303 -647.71538 288.38491 DYNA PROP> 21.44498 -407.20876 245.39146 2.39359 9.27381 DYNA INTERN> 78.24135 111.82591 0.00000 37.55478 36.98006 DYNA EXTERN> -154.69462 -493.29521 0.00000 -264.32765 0.00000 DYNA PRESS> 0.00000 -6.18254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.60235 238.11303 -647.71538 288.38491 DYNA PROP> 21.44498 -406.44995 245.39146 3.15240 9.27381 DYNA INTERN> 78.24135 111.82591 0.00000 37.55478 36.98006 DYNA EXTERN> -154.69462 -493.29521 0.00000 -264.32765 0.00000 DYNA PRESS> 0.00000 -6.18254 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 -410.54451 251.48612 -662.03064 304.58141 DYNA PROP> 20.54408 -407.24218 258.06326 3.30233 275.94476 DYNA INTERN> 73.93215 112.19571 0.00000 30.41605 42.83055 DYNA EXTERN> -163.39882 -495.50897 0.00000 -262.49731 0.00000 DYNA PRESS> 0.00000 -183.96317 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 -410.31074 254.84044 -665.15118 308.64390 DYNA PROP> 21.19572 -407.42443 261.87487 2.88631 80.53717 DYNA INTERN> 85.20060 97.95819 0.00000 39.88522 42.32562 DYNA EXTERN> -174.88839 -492.00774 0.00000 -263.62468 0.00000 DYNA PRESS> 0.00000 -53.69145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.74705 245.54250 -655.28954 297.38292 AVER PROP> 21.49314 -407.35396 252.72373 2.39308 244.36191 AVER INTERN> 83.13486 109.46714 0.00000 32.99814 36.53962 AVER EXTERN> -166.62814 -485.21925 0.00000 -265.58190 0.00000 AVER PRESS> 0.00000 -162.90794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 544.00000 0.36887 7.87064 8.10702 9.53234 FLUC PROP> 0.60523 0.10792 7.64411 0.39084 282.64033 FLUC INTERN> 6.18401 6.53133 0.00000 3.85602 4.16888 FLUC EXTERN> 6.31262 7.05433 0.00000 2.38113 0.00000 FLUC PRESS> 0.00000 188.42688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82136373E-04 1.82136373E-04 E AT STEP 0 : -407.44512 -407.44512 CORR. COEFFICIENT : 0.48718958 0.48718958 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.31074 254.84044 -665.15118 308.64390 DYNA PROP> 21.19572 -409.64520 261.87487 0.66554 80.53717 DYNA INTERN> 85.20060 97.95819 0.00000 39.88522 42.32562 DYNA EXTERN> -174.88839 -492.00774 0.00000 -263.62468 0.00000 DYNA PRESS> 0.00000 -53.69145 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 -409.70082 252.31564 -662.01646 305.58605 DYNA PROP> 22.25038 -407.38994 259.80651 2.31088 20.52223 DYNA INTERN> 87.09405 107.57717 0.00000 36.15655 31.60061 DYNA EXTERN> -164.26868 -496.74608 0.00000 -263.43007 0.00000 DYNA PRESS> 0.00000 -13.68148 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 -409.85713 250.54310 -660.40024 303.43929 DYNA PROP> 22.24250 -407.46000 258.08178 2.39713 749.98236 DYNA INTERN> 91.80099 100.89540 0.00000 33.28358 35.36823 DYNA EXTERN> -176.22480 -477.86823 0.00000 -267.65542 0.00000 DYNA PRESS> 0.00000 -499.98824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85713 250.54310 -660.40024 303.43929 DYNA PROP> 22.24250 -407.08282 258.08178 2.77431 749.98236 DYNA INTERN> 91.80099 100.89540 0.00000 33.28358 35.36823 DYNA EXTERN> -176.22480 -477.86823 0.00000 -267.65542 0.00000 DYNA PRESS> 0.00000 -499.98824 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 -409.09734 224.86769 -633.96503 272.34313 DYNA PROP> 23.24260 -407.28004 233.01907 1.81730 28.08733 DYNA INTERN> 94.53071 104.81555 0.00000 34.15451 42.81999 DYNA EXTERN> -163.67711 -480.23270 0.00000 -266.37598 0.00000 DYNA PRESS> 0.00000 -18.72488 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 -409.61776 245.54537 -655.16312 297.38640 DYNA PROP> 22.66147 -407.45470 253.37486 2.16306 545.52297 DYNA INTERN> 89.56860 105.32224 0.00000 30.82423 44.25098 DYNA EXTERN> -171.39729 -484.07529 0.00000 -269.65659 0.00000 DYNA PRESS> 0.00000 -363.68198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.61776 245.54537 -655.16312 297.38640 DYNA PROP> 22.66147 -409.38569 253.37486 0.23206 545.52297 DYNA INTERN> 89.56860 105.32224 0.00000 30.82423 44.25098 DYNA EXTERN> -171.39729 -484.07529 0.00000 -269.65659 0.00000 DYNA PRESS> 0.00000 -363.68198 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 -409.95022 251.45350 -661.40372 304.54189 DYNA PROP> 21.74499 -407.18387 258.75600 2.76635 468.35298 DYNA INTERN> 82.80370 106.51395 0.00000 29.36605 38.82350 DYNA EXTERN> -171.85606 -481.51719 0.00000 -265.53767 0.00000 DYNA PRESS> 0.00000 -312.23532 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 -409.72498 248.86169 -658.58667 301.40288 DYNA PROP> 21.88808 -407.32277 256.42459 2.40221 74.28152 DYNA INTERN> 83.80484 110.09215 0.00000 29.07095 33.29181 DYNA EXTERN> -160.77474 -488.31765 0.00000 -265.75402 0.00000 DYNA PRESS> 0.00000 -49.52101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.72498 248.86169 -658.58667 301.40288 DYNA PROP> 21.88808 -407.86239 256.42459 1.86259 74.28152 DYNA INTERN> 83.80484 110.09215 0.00000 29.07095 33.29181 DYNA EXTERN> -160.77474 -488.31765 0.00000 -265.75402 0.00000 DYNA PRESS> 0.00000 -49.52101 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 -409.92103 244.71575 -654.63678 296.38163 DYNA PROP> 22.32581 -407.45203 252.11747 2.46900 -436.13950 DYNA INTERN> 91.68687 98.77544 0.00000 33.25463 33.37390 DYNA EXTERN> -159.56030 -485.45256 0.00000 -266.71476 0.00000 DYNA PRESS> 0.00000 290.75966 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 -409.33456 234.95752 -644.29208 284.56319 DYNA PROP> 22.90155 -407.43632 242.84064 1.89824 118.89920 DYNA INTERN> 87.19043 102.51646 0.00000 31.83578 40.69384 DYNA EXTERN> -167.98817 -472.19014 0.00000 -266.35028 0.00000 DYNA PRESS> 0.00000 -79.26614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.33456 234.95752 -644.29208 284.56319 DYNA PROP> 22.90155 -408.09698 242.84064 1.23758 118.89920 DYNA INTERN> 87.19043 102.51646 0.00000 31.83578 40.69384 DYNA EXTERN> -167.98817 -472.19014 0.00000 -266.35028 0.00000 DYNA PRESS> 0.00000 -79.26614 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 -409.88468 253.06557 -662.95025 306.49431 DYNA PROP> 21.85352 -407.30638 260.25205 2.57830 381.59681 DYNA INTERN> 90.51942 96.16839 0.00000 26.65203 35.43645 DYNA EXTERN> -161.91691 -488.82430 0.00000 -260.98533 0.00000 DYNA PRESS> 0.00000 -254.39787 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 -409.71063 244.64224 -654.35287 296.29260 DYNA PROP> 21.80084 -407.27792 251.89544 2.43271 586.70520 DYNA INTERN> 85.43452 102.99547 0.00000 38.36038 33.70460 DYNA EXTERN> -167.93346 -478.09818 0.00000 -268.81620 0.00000 DYNA PRESS> 0.00000 -391.13680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.81955 245.47816 -655.29770 297.30500 AVER PROP> 21.90011 -407.34695 252.89200 2.47259 249.95985 AVER INTERN> 86.25631 108.36066 0.00000 33.31988 37.00348 AVER EXTERN> -168.73703 -485.53897 0.00000 -265.96203 0.00000 AVER PRESS> 0.00000 -166.63990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 546.00000 0.38852 8.64490 8.89617 10.47006 FLUC PROP> 0.64487 0.08476 8.39932 0.41508 289.64410 FLUC INTERN> 6.55620 7.04276 0.00000 3.22524 4.40512 FLUC EXTERN> 6.82195 6.74472 0.00000 2.18096 0.00000 FLUC PRESS> 0.00000 193.09607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15767804E-04 1.15767804E-04 E AT STEP 0 : -407.40489 -407.40489 CORR. COEFFICIENT : 0.39428357 0.39428357 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.71063 244.64224 -654.35287 296.29260 DYNA PROP> 21.80084 -404.21206 251.89544 5.49857 586.70520 DYNA INTERN> 85.43452 102.99547 0.00000 38.36038 33.70460 DYNA EXTERN> -167.93346 -478.09818 0.00000 -268.81620 0.00000 DYNA PRESS> 0.00000 -391.13680 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 -410.57971 252.64007 -663.21978 305.97898 DYNA PROP> 20.71197 -407.53356 259.27661 3.04616 -109.76076 DYNA INTERN> 82.00312 109.54960 0.00000 38.50426 27.68847 DYNA EXTERN> -171.90803 -476.81443 0.00000 -272.24278 0.00000 DYNA PRESS> 0.00000 73.17384 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 -409.72947 241.04155 -650.77101 291.93171 DYNA PROP> 21.97600 -407.47960 248.44423 2.24987 386.38411 DYNA INTERN> 86.85467 111.65954 0.00000 29.70381 43.23867 DYNA EXTERN> -165.49257 -486.00861 0.00000 -270.72652 0.00000 DYNA PRESS> 0.00000 -257.58941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.72947 241.04155 -650.77101 291.93171 DYNA PROP> 21.97600 -405.63662 248.44423 4.09285 386.38411 DYNA INTERN> 86.85467 111.65954 0.00000 29.70381 43.23867 DYNA EXTERN> -165.49257 -486.00861 0.00000 -270.72652 0.00000 DYNA PRESS> 0.00000 -257.58941 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 -409.84853 241.60928 -651.45781 292.61931 DYNA PROP> 21.84001 -407.47230 248.77725 2.37623 495.28005 DYNA INTERN> 93.11196 102.34654 0.00000 32.15907 41.84100 DYNA EXTERN> -169.49586 -481.42141 0.00000 -269.99912 0.00000 DYNA PRESS> 0.00000 -330.18670 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 -409.87788 251.08848 -660.96636 304.09980 DYNA PROP> 21.37627 -407.41575 258.14815 2.46213 -266.94956 DYNA INTERN> 80.98796 107.50221 0.00000 31.03141 32.28012 DYNA EXTERN> -160.34898 -482.48697 0.00000 -269.93210 0.00000 DYNA PRESS> 0.00000 177.96637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.87788 251.08848 -660.96636 304.09980 DYNA PROP> 21.37627 -405.81276 258.14815 4.06512 -266.94956 DYNA INTERN> 80.98796 107.50221 0.00000 31.03141 32.28012 DYNA EXTERN> -160.34898 -482.48697 0.00000 -269.93210 0.00000 DYNA PRESS> 0.00000 177.96637 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 -409.63297 241.00380 -650.63677 291.88599 DYNA PROP> 22.07772 -407.57853 248.46880 2.05444 603.44692 DYNA INTERN> 94.19308 107.55838 0.00000 28.60740 31.29072 DYNA EXTERN> -155.28079 -486.69004 0.00000 -270.31552 0.00000 DYNA PRESS> 0.00000 -402.29795 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 -410.06247 242.29044 -652.35291 293.44428 DYNA PROP> 21.24905 -407.46007 249.19733 2.60239 657.36145 DYNA INTERN> 84.60647 98.56971 0.00000 34.38455 36.28189 DYNA EXTERN> -153.71349 -482.35379 0.00000 -270.12825 0.00000 DYNA PRESS> 0.00000 -438.24097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.06247 242.29044 -652.35291 293.44428 DYNA PROP> 21.24905 -409.52491 249.19733 0.53755 657.36145 DYNA INTERN> 84.60647 98.56971 0.00000 34.38455 36.28189 DYNA EXTERN> -153.71349 -482.35379 0.00000 -270.12825 0.00000 DYNA PRESS> 0.00000 -438.24097 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 -409.37192 238.90330 -648.27522 289.34202 DYNA PROP> 21.99434 -407.46664 246.38965 1.90528 280.03997 DYNA INTERN> 91.72563 99.98035 0.00000 33.49788 32.64356 DYNA EXTERN> -148.16298 -488.10014 0.00000 -269.85953 0.00000 DYNA PRESS> 0.00000 -186.69332 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 -409.83763 233.46843 -643.30605 282.75970 DYNA PROP> 21.19559 -407.35977 240.59763 2.47785 -176.86825 DYNA INTERN> 84.36571 113.93304 0.00000 31.40012 41.97576 DYNA EXTERN> -164.47128 -480.24427 0.00000 -270.26513 0.00000 DYNA PRESS> 0.00000 117.91217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.83763 233.46843 -643.30605 282.75970 DYNA PROP> 21.19559 -408.10900 240.59763 1.72862 -176.86825 DYNA INTERN> 84.36571 113.93304 0.00000 31.40012 41.97576 DYNA EXTERN> -164.47128 -480.24427 0.00000 -270.26513 0.00000 DYNA PRESS> 0.00000 117.91217 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 -409.94355 268.62766 -678.57120 325.34197 DYNA PROP> 21.34024 -407.37052 275.61872 2.57302 535.16780 DYNA INTERN> 85.72002 102.37139 0.00000 29.29966 33.05881 DYNA EXTERN> -169.89155 -487.46761 0.00000 -271.66193 0.00000 DYNA PRESS> 0.00000 -356.77853 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 -410.60204 247.90044 -658.50249 300.23870 DYNA PROP> 20.39193 -407.43277 254.43494 3.16927 503.73841 DYNA INTERN> 82.11364 106.15681 0.00000 28.65876 45.55317 DYNA EXTERN> -167.25299 -484.86587 0.00000 -268.86602 0.00000 DYNA PRESS> 0.00000 -335.82561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.84515 244.78891 -654.63405 296.47023 AVER PROP> 21.45707 -407.45237 251.97001 2.39277 281.56569 AVER INTERN> 84.88684 108.00794 0.00000 32.37084 36.93402 AVER EXTERN> -165.33032 -480.69912 0.00000 -270.80426 0.00000 AVER PRESS> 0.00000 -187.71046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 548.00000 0.40702 9.15641 9.40890 11.08957 FLUC PROP> 0.66902 0.07529 8.91215 0.43705 258.88681 FLUC INTERN> 6.48657 7.37751 0.00000 3.36117 4.33979 FLUC EXTERN> 6.20388 6.62867 0.00000 1.49667 0.00000 FLUC PRESS> 0.00000 172.59121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21293175E-04 1.21293175E-04 E AT STEP 0 : -407.51308 -407.51308 CORR. COEFFICIENT : 0.46504633 0.46504633 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.60204 247.90044 -658.50249 300.23870 DYNA PROP> 20.39193 -409.72748 254.43494 0.87457 503.73841 DYNA INTERN> 82.11364 106.15681 0.00000 28.65876 45.55317 DYNA EXTERN> -167.25299 -484.86587 0.00000 -268.86602 0.00000 DYNA PRESS> 0.00000 -335.82561 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 -409.62862 252.49266 -662.12128 305.80045 DYNA PROP> 21.73231 -407.23436 259.73912 2.39426 308.07942 DYNA INTERN> 95.36190 103.58132 0.00000 30.49973 28.50320 DYNA EXTERN> -167.64059 -484.52710 0.00000 -267.89974 0.00000 DYNA PRESS> 0.00000 -205.38628 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 -409.60656 245.28393 -654.89049 297.06977 DYNA PROP> 20.62226 -407.10141 252.35135 2.50515 -7.08055 DYNA INTERN> 74.58384 128.01770 0.00000 30.95992 32.17502 DYNA EXTERN> -163.66940 -492.68373 0.00000 -264.27385 0.00000 DYNA PRESS> 0.00000 4.72037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.60656 245.28393 -654.89049 297.06977 DYNA PROP> 20.62226 -407.50022 252.35135 2.10634 -7.08055 DYNA INTERN> 74.58384 128.01770 0.00000 30.95992 32.17502 DYNA EXTERN> -163.66940 -492.68373 0.00000 -264.27385 0.00000 DYNA PRESS> 0.00000 4.72037 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 -409.72058 249.58724 -659.30782 302.28162 DYNA PROP> 20.80888 -407.21147 256.68272 2.50910 670.61440 DYNA INTERN> 73.91781 117.94326 0.00000 32.24254 34.18534 DYNA EXTERN> -179.21303 -470.72288 0.00000 -267.66084 0.00000 DYNA PRESS> 0.00000 -447.07627 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 -409.51298 242.94699 -652.45997 294.23944 DYNA PROP> 21.66399 -407.40243 250.34620 2.11055 208.26885 DYNA INTERN> 82.76717 105.20404 0.00000 28.02444 36.87082 DYNA EXTERN> -152.91430 -484.46113 0.00000 -267.95101 0.00000 DYNA PRESS> 0.00000 -138.84590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.51298 242.94699 -652.45997 294.23944 DYNA PROP> 21.66399 -405.63405 250.34620 3.87893 208.26885 DYNA INTERN> 82.76717 105.20404 0.00000 28.02444 36.87082 DYNA EXTERN> -152.91430 -484.46113 0.00000 -267.95101 0.00000 DYNA PRESS> 0.00000 -138.84590 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 -409.41325 238.37934 -647.79260 288.70744 DYNA PROP> 21.30477 -407.56542 245.80997 1.84783 340.76393 DYNA INTERN> 79.23471 113.14274 0.00000 36.35552 41.95233 DYNA EXTERN> -159.25541 -487.23894 0.00000 -271.98355 0.00000 DYNA PRESS> 0.00000 -227.17596 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 -410.21421 260.88203 -671.09623 315.96103 DYNA PROP> 20.76140 -407.57587 267.72442 2.63833 -14.03061 DYNA INTERN> 80.20803 107.06099 0.00000 36.98728 28.64766 DYNA EXTERN> -167.46993 -481.48556 0.00000 -275.04470 0.00000 DYNA PRESS> 0.00000 9.35374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21421 260.88203 -671.09623 315.96103 DYNA PROP> 20.76140 -407.33790 267.72442 2.87631 -14.03061 DYNA INTERN> 80.20803 107.06099 0.00000 36.98728 28.64766 DYNA EXTERN> -167.46993 -481.48556 0.00000 -275.04470 0.00000 DYNA PRESS> 0.00000 9.35374 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 -409.64025 229.50606 -639.14631 277.96078 DYNA PROP> 21.36494 -407.61012 236.81140 2.03013 259.91349 DYNA INTERN> 80.65295 97.55881 0.00000 41.90643 47.88575 DYNA EXTERN> -166.63133 -467.08267 0.00000 -273.43626 0.00000 DYNA PRESS> 0.00000 -173.27566 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 -409.42817 238.34765 -647.77581 288.66905 DYNA PROP> 22.08794 -407.45411 245.86100 1.97406 400.07332 DYNA INTERN> 83.18230 105.97290 0.00000 31.70453 42.90993 DYNA EXTERN> -162.90161 -478.59478 0.00000 -270.04909 0.00000 DYNA PRESS> 0.00000 -266.71554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.42817 238.34765 -647.77581 288.66905 DYNA PROP> 22.08794 -406.90613 245.86100 2.52204 400.07332 DYNA INTERN> 83.18230 105.97290 0.00000 31.70453 42.90993 DYNA EXTERN> -162.90161 -478.59478 0.00000 -270.04909 0.00000 DYNA PRESS> 0.00000 -266.71554 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 -410.13419 263.34644 -673.48064 318.94575 DYNA PROP> 20.81778 -407.36049 270.03076 2.77370 588.85186 DYNA INTERN> 88.86242 96.67796 0.00000 39.69279 30.77147 DYNA EXTERN> -167.61588 -489.38765 0.00000 -272.48175 0.00000 DYNA PRESS> 0.00000 -392.56791 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 -410.04082 247.95409 -657.99491 300.30367 DYNA PROP> 20.52360 -407.21236 254.54415 2.82846 374.24560 DYNA INTERN> 77.27653 105.62375 0.00000 37.00424 34.69294 DYNA EXTERN> -162.86909 -477.12654 0.00000 -272.59675 0.00000 DYNA PRESS> 0.00000 -249.49706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.74468 244.10036 -653.84504 295.63631 AVER PROP> 21.20834 -407.37330 251.21288 2.37138 245.41608 AVER INTERN> 82.12050 108.90061 0.00000 33.86238 37.09288 AVER EXTERN> -163.58513 -482.44916 0.00000 -269.78711 0.00000 AVER PRESS> 0.00000 -163.61072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 550.00000 0.40381 8.36638 8.62256 10.13274 FLUC PROP> 0.61578 0.16458 8.12347 0.40495 252.29914 FLUC INTERN> 6.14788 6.85868 0.00000 4.49110 4.65496 FLUC EXTERN> 6.51639 6.57071 0.00000 3.45727 0.00000 FLUC PRESS> 0.00000 168.19942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.40351126E-04 -2.40351126E-04 E AT STEP 0 : -407.25301 -407.25301 CORR. COEFFICIENT : -0.42157777 -0.42157777 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.04082 247.95409 -657.99491 300.30367 DYNA PROP> 20.52360 -406.92338 254.54415 3.11744 374.24560 DYNA INTERN> 77.27653 105.62375 0.00000 37.00424 34.69294 DYNA EXTERN> -162.86909 -477.12654 0.00000 -272.59675 0.00000 DYNA PRESS> 0.00000 -249.49706 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 -409.63432 256.37838 -666.01270 310.50655 DYNA PROP> 20.93474 -407.24507 263.11482 2.38925 253.85547 DYNA INTERN> 86.62294 106.01163 0.00000 24.68540 33.12837 DYNA EXTERN> -171.80312 -473.99172 0.00000 -270.66620 0.00000 DYNA PRESS> 0.00000 -169.23698 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 -409.42148 247.65480 -657.07628 299.94119 DYNA PROP> 20.72336 -407.25864 254.56844 2.16284 605.23782 DYNA INTERN> 80.65907 115.04325 0.00000 28.40873 42.48582 DYNA EXTERN> -177.38861 -479.06970 0.00000 -267.21485 0.00000 DYNA PRESS> 0.00000 -403.49188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.42148 247.65480 -657.07628 299.94119 DYNA PROP> 20.72336 -406.62849 254.56844 2.79299 605.23782 DYNA INTERN> 80.65907 115.04325 0.00000 28.40873 42.48582 DYNA EXTERN> -177.38861 -479.06970 0.00000 -267.21485 0.00000 DYNA PRESS> 0.00000 -403.49188 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 -409.78824 248.75623 -658.54447 301.27516 DYNA PROP> 20.40874 -407.19597 255.43875 2.59227 275.41252 DYNA INTERN> 84.04308 96.93353 0.00000 32.70888 38.17146 DYNA EXTERN> -161.56657 -483.52292 0.00000 -265.31193 0.00000 DYNA PRESS> 0.00000 -183.60835 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 -409.59949 254.32566 -663.92515 308.02044 DYNA PROP> 20.75659 -407.24654 260.95255 2.35295 301.70304 DYNA INTERN> 80.74038 116.03646 0.00000 34.15929 30.45958 DYNA EXTERN> -164.73582 -492.83636 0.00000 -267.74869 0.00000 DYNA PRESS> 0.00000 -201.13536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.59949 254.32566 -663.92515 308.02044 DYNA PROP> 20.75659 -408.36095 260.95255 1.23854 301.70304 DYNA INTERN> 80.74038 116.03646 0.00000 34.15929 30.45958 DYNA EXTERN> -164.73582 -492.83636 0.00000 -267.74869 0.00000 DYNA PRESS> 0.00000 -201.13536 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 -409.20201 233.76058 -642.96259 283.11354 DYNA PROP> 21.36246 -407.41088 240.94034 1.79113 11.22529 DYNA INTERN> 76.01166 116.11307 0.00000 41.02167 40.95086 DYNA EXTERN> -156.61690 -493.04864 0.00000 -267.39431 0.00000 DYNA PRESS> 0.00000 -7.48353 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 -409.26117 243.08938 -652.35055 294.41189 DYNA PROP> 20.59709 -407.35723 250.26468 1.90394 691.89323 DYNA INTERN> 90.42843 106.81091 0.00000 34.42255 43.05903 DYNA EXTERN> -167.65357 -492.11436 0.00000 -267.30354 0.00000 DYNA PRESS> 0.00000 -461.26215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.26117 243.08938 -652.35055 294.41189 DYNA PROP> 20.59709 -406.80020 250.26468 2.46097 691.89323 DYNA INTERN> 90.42843 106.81091 0.00000 34.42255 43.05903 DYNA EXTERN> -167.65357 -492.11436 0.00000 -267.30354 0.00000 DYNA PRESS> 0.00000 -461.26215 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 -409.68665 250.83493 -660.52159 303.79273 DYNA PROP> 21.02110 -407.41341 257.82104 2.27325 678.49657 DYNA INTERN> 87.84716 98.75578 0.00000 32.75659 34.35509 DYNA EXTERN> -163.70105 -482.13581 0.00000 -268.39936 0.00000 DYNA PRESS> 0.00000 -452.33104 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 -409.50043 249.68008 -659.18051 302.39406 DYNA PROP> 21.00340 -407.26270 256.59802 2.23773 319.14914 DYNA INTERN> 80.10349 100.91102 0.00000 39.42838 35.24966 DYNA EXTERN> -161.73307 -487.98508 0.00000 -265.15491 0.00000 DYNA PRESS> 0.00000 -212.76610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50043 249.68008 -659.18051 302.39406 DYNA PROP> 21.00340 -408.76498 256.59802 0.73545 319.14914 DYNA INTERN> 80.10349 100.91102 0.00000 39.42838 35.24966 DYNA EXTERN> -161.73307 -487.98508 0.00000 -265.15491 0.00000 DYNA PRESS> 0.00000 -212.76610 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 -408.99425 234.77039 -643.76464 284.33655 DYNA PROP> 21.90640 -407.33084 242.30526 1.66340 800.94848 DYNA INTERN> 91.42361 110.12186 0.00000 39.63366 38.09534 DYNA EXTERN> -170.39674 -483.14240 0.00000 -269.49998 0.00000 DYNA PRESS> 0.00000 -533.96566 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 -408.72863 235.30160 -644.03022 284.97990 DYNA PROP> 22.23949 -407.27266 243.10857 1.45596 531.29845 DYNA INTERN> 95.21731 111.84045 0.00000 31.31991 35.82665 DYNA EXTERN> -172.02934 -480.94322 0.00000 -265.26199 0.00000 DYNA PRESS> 0.00000 -354.19897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.56041 245.92716 -655.48757 297.84880 AVER PROP> 20.86699 -407.27915 252.77422 2.28126 257.41666 AVER INTERN> 81.73456 108.34939 0.00000 35.12550 36.10412 AVER EXTERN> -166.95834 -482.45945 0.00000 -267.38335 0.00000 AVER PRESS> 0.00000 -171.61111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 552.00000 0.38048 8.85457 9.10072 10.72399 FLUC PROP> 0.65231 0.07382 8.59754 0.40600 323.91583 FLUC INTERN> 6.92113 6.56350 0.00000 4.00292 4.38039 FLUC EXTERN> 5.86667 6.52000 0.00000 2.27493 0.00000 FLUC PRESS> 0.00000 215.94389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.91928230E-05 -6.91928230E-05 E AT STEP 0 : -407.24452 -407.24452 CORR. COEFFICIENT : -0.27058290 -0.27058290 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.72863 235.30160 -644.03022 284.97990 DYNA PROP> 22.23949 -405.95022 243.10857 2.77840 531.29845 DYNA INTERN> 95.21731 111.84045 0.00000 31.31991 35.82665 DYNA EXTERN> -172.02934 -480.94322 0.00000 -265.26199 0.00000 DYNA PRESS> 0.00000 -354.19897 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 -408.91416 225.16878 -634.08295 272.70779 DYNA PROP> 21.78572 -407.31339 233.03112 1.60078 245.58700 DYNA INTERN> 85.91989 123.50891 0.00000 33.34870 37.59311 DYNA EXTERN> -169.07517 -478.48494 0.00000 -266.89344 0.00000 DYNA PRESS> 0.00000 -163.72466 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 -409.59487 248.36087 -657.95574 300.79633 DYNA PROP> 21.32617 -407.28045 255.60040 2.31442 25.84054 DYNA INTERN> 76.91452 125.00460 0.00000 27.09316 37.57905 DYNA EXTERN> -175.46691 -483.28898 0.00000 -265.79119 0.00000 DYNA PRESS> 0.00000 -17.22703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.59487 248.36087 -657.95574 300.79633 DYNA PROP> 21.32617 -407.71882 255.60040 1.87605 25.84054 DYNA INTERN> 76.91452 125.00460 0.00000 27.09316 37.57905 DYNA EXTERN> -175.46691 -483.28898 0.00000 -265.79119 0.00000 DYNA PRESS> 0.00000 -17.22703 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 -409.85512 241.40429 -651.25941 292.37103 DYNA PROP> 21.35251 -407.30934 248.37900 2.54577 534.68945 DYNA INTERN> 84.74083 113.48907 0.00000 32.89748 36.48353 DYNA EXTERN> -170.36341 -485.33842 0.00000 -263.16848 0.00000 DYNA PRESS> 0.00000 -356.45963 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 -409.74917 250.60841 -660.35757 303.51838 DYNA PROP> 20.95234 -407.23194 257.56661 2.51723 501.63971 DYNA INTERN> 86.90554 108.18608 0.00000 29.61054 34.83128 DYNA EXTERN> -169.05590 -491.26001 0.00000 -259.57510 0.00000 DYNA PRESS> 0.00000 -334.42647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.74917 250.60841 -660.35757 303.51838 DYNA PROP> 20.95234 -408.56342 257.56661 1.18575 501.63971 DYNA INTERN> 86.90554 108.18608 0.00000 29.61054 34.83128 DYNA EXTERN> -169.05590 -491.26001 0.00000 -259.57510 0.00000 DYNA PRESS> 0.00000 -334.42647 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 -409.85668 238.83833 -648.69500 289.26333 DYNA PROP> 20.69028 -407.27308 245.67112 2.58359 348.12699 DYNA INTERN> 86.42280 116.25057 0.00000 36.89575 33.44505 DYNA EXTERN> -167.03935 -494.05419 0.00000 -260.61563 0.00000 DYNA PRESS> 0.00000 -232.08466 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 -410.18237 256.59989 -666.78226 310.77483 DYNA PROP> 20.52203 -407.18782 263.31691 2.99455 -340.86587 DYNA INTERN> 73.19634 101.57466 0.00000 33.29022 37.68123 DYNA EXTERN> -154.58583 -492.41973 0.00000 -265.51916 0.00000 DYNA PRESS> 0.00000 227.24392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18237 256.59989 -666.78226 310.77483 DYNA PROP> 20.52203 -408.03994 263.31691 2.14242 -340.86587 DYNA INTERN> 73.19634 101.57466 0.00000 33.29022 37.68123 DYNA EXTERN> -154.58583 -492.41973 0.00000 -265.51916 0.00000 DYNA PRESS> 0.00000 227.24392 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 -409.87075 253.77790 -663.64865 307.35704 DYNA PROP> 21.30335 -407.33097 260.98659 2.53978 419.35375 DYNA INTERN> 84.86803 104.57757 0.00000 30.26815 41.14584 DYNA EXTERN> -171.47606 -486.75767 0.00000 -266.27451 0.00000 DYNA PRESS> 0.00000 -279.56917 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 -409.66812 239.12631 -648.79443 289.61211 DYNA PROP> 21.89171 -407.27075 246.39202 2.39738 402.54492 DYNA INTERN> 90.88470 102.85406 0.00000 33.78497 37.18487 DYNA EXTERN> -157.12393 -492.19388 0.00000 -264.18523 0.00000 DYNA PRESS> 0.00000 -268.36328 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> 276800 553.60000 -409.66812 239.12631 -648.79443 289.61211 DYNA PROP> 21.89171 -409.76169 246.39202 -0.09357 402.54492 DYNA INTERN> 90.88470 102.85406 0.00000 33.78497 37.18487 DYNA EXTERN> -157.12393 -492.19388 0.00000 -264.18523 0.00000 DYNA PRESS> 0.00000 -268.36328 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 -409.55756 235.29632 -644.85388 284.97351 DYNA PROP> 21.79354 -407.22008 242.53147 2.33748 -100.84657 DYNA INTERN> 85.97293 99.57586 0.00000 38.85950 37.09437 DYNA EXTERN> -167.16957 -472.85173 0.00000 -266.33523 0.00000 DYNA PRESS> 0.00000 67.23105 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 -409.61839 231.39156 -641.00995 280.24435 DYNA PROP> 21.05116 -407.20153 238.37198 2.41686 292.05689 DYNA INTERN> 81.14078 120.96167 0.00000 35.77700 39.64122 DYNA EXTERN> -176.69718 -471.13611 0.00000 -270.69733 0.00000 DYNA PRESS> 0.00000 -194.70460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.63520 244.16399 -653.79918 295.71337 AVER PROP> 21.31549 -407.24384 251.33849 2.39135 240.52009 AVER INTERN> 83.37871 108.20392 0.00000 34.65018 36.03378 AVER EXTERN> -166.34099 -485.09070 0.00000 -264.63409 0.00000 AVER PRESS> 0.00000 -160.34673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 554.00000 0.41391 8.85253 9.12546 10.72153 FLUC PROP> 0.69095 0.06417 8.59545 0.44691 238.92189 FLUC INTERN> 6.43509 6.82351 0.00000 4.00593 4.07557 FLUC EXTERN> 6.41747 6.84657 0.00000 3.24048 0.00000 FLUC PRESS> 0.00000 159.28126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.97151232E-05 4.97151232E-05 E AT STEP 0 : -407.26872 -407.26872 CORR. COEFFICIENT : 0.22365214 0.22365214 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.61839 231.39156 -641.00995 280.24435 DYNA PROP> 21.05116 -409.27462 238.37198 0.34377 292.05689 DYNA INTERN> 81.14078 120.96167 0.00000 35.77700 39.64122 DYNA EXTERN> -176.69718 -471.13611 0.00000 -270.69733 0.00000 DYNA PRESS> 0.00000 -194.70460 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 -409.65943 242.24007 -651.89950 293.38327 DYNA PROP> 21.19422 -407.13413 249.28842 2.52530 194.71855 DYNA INTERN> 78.90820 109.55618 0.00000 31.42358 32.80641 DYNA EXTERN> -152.89200 -481.69611 0.00000 -270.00576 0.00000 DYNA PRESS> 0.00000 -129.81237 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 -410.04272 240.72725 -650.76997 291.55105 DYNA PROP> 20.71455 -407.21445 247.38823 2.82827 630.80618 DYNA INTERN> 79.88108 107.49417 0.00000 29.71292 38.39220 DYNA EXTERN> -166.57914 -469.11288 0.00000 -270.55831 0.00000 DYNA PRESS> 0.00000 -420.53745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.04272 240.72725 -650.76997 291.55105 DYNA PROP> 20.71455 -409.74743 247.38823 0.29529 630.80618 DYNA INTERN> 79.88108 107.49417 0.00000 29.71292 38.39220 DYNA EXTERN> -166.57914 -469.11288 0.00000 -270.55831 0.00000 DYNA PRESS> 0.00000 -420.53745 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 -408.97627 238.06666 -647.04293 288.32874 DYNA PROP> 22.20935 -407.31398 245.72834 1.66229 225.85356 DYNA INTERN> 84.62458 102.46007 0.00000 29.08968 41.74728 DYNA EXTERN> -156.10411 -485.29420 0.00000 -263.56623 0.00000 DYNA PRESS> 0.00000 -150.56904 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 -410.31293 263.72940 -674.04233 319.40955 DYNA PROP> 20.01446 -407.11997 270.17543 3.19296 -315.07373 DYNA INTERN> 64.96656 100.41704 0.00000 36.24492 33.61112 DYNA EXTERN> -161.33597 -487.65101 0.00000 -260.29499 0.00000 DYNA PRESS> 0.00000 210.04915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.31293 263.72940 -674.04233 319.40955 DYNA PROP> 20.01446 -407.85972 270.17543 2.45321 -315.07373 DYNA INTERN> 64.96656 100.41704 0.00000 36.24492 33.61112 DYNA EXTERN> -161.33597 -487.65101 0.00000 -260.29499 0.00000 DYNA PRESS> 0.00000 210.04915 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 -409.94961 244.29218 -654.24179 295.86863 DYNA PROP> 20.48032 -407.11045 251.01087 2.83916 304.49505 DYNA INTERN> 72.66028 113.14055 0.00000 41.04235 37.41249 DYNA EXTERN> -161.70263 -494.83314 0.00000 -261.96169 0.00000 DYNA PRESS> 0.00000 -202.99670 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 -409.33292 237.33934 -646.67227 287.44787 DYNA PROP> 22.14953 -407.14590 244.82662 2.18702 608.90325 DYNA INTERN> 91.74941 113.79482 0.00000 30.93087 29.12677 DYNA EXTERN> -160.62877 -487.61057 0.00000 -264.03481 0.00000 DYNA PRESS> 0.00000 -405.93550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.33292 237.33934 -646.67227 287.44787 DYNA PROP> 22.14953 -405.36549 244.82662 3.96744 608.90325 DYNA INTERN> 91.74941 113.79482 0.00000 30.93087 29.12677 DYNA EXTERN> -160.62877 -487.61057 0.00000 -264.03481 0.00000 DYNA PRESS> 0.00000 -405.93550 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 -409.46083 249.15142 -658.61225 301.75379 DYNA PROP> 21.92212 -407.22463 256.62883 2.23619 87.19620 DYNA INTERN> 78.87749 102.91813 0.00000 38.80501 34.66070 DYNA EXTERN> -158.12707 -492.09530 0.00000 -263.65121 0.00000 DYNA PRESS> 0.00000 -58.13080 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 -409.52140 243.04900 -652.57040 294.36298 DYNA PROP> 21.06778 -407.14339 250.20242 2.37801 231.79210 DYNA INTERN> 76.40168 101.34348 0.00000 38.23125 45.55395 DYNA EXTERN> -165.95579 -482.68826 0.00000 -265.45671 0.00000 DYNA PRESS> 0.00000 -154.52806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.52140 243.04900 -652.57040 294.36298 DYNA PROP> 21.06778 -404.63227 250.20242 4.88914 231.79210 DYNA INTERN> 76.40168 101.34348 0.00000 38.23125 45.55395 DYNA EXTERN> -165.95579 -482.68826 0.00000 -265.45671 0.00000 DYNA PRESS> 0.00000 -154.52806 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 -409.62104 243.33529 -652.95633 294.70972 DYNA PROP> 21.68839 -407.19381 250.57129 2.42723 397.67430 DYNA INTERN> 81.66649 106.06102 0.00000 36.30779 30.49453 DYNA EXTERN> -153.94999 -486.11738 0.00000 -267.41879 0.00000 DYNA PRESS> 0.00000 -265.11620 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 -410.32378 238.80894 -649.13272 289.22774 DYNA PROP> 20.60222 -407.11005 245.27627 3.21373 435.05511 DYNA INTERN> 80.08176 107.88715 0.00000 39.60560 41.40512 DYNA EXTERN> -169.00214 -478.28435 0.00000 -270.82587 0.00000 DYNA PRESS> 0.00000 -290.03674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.59193 243.30157 -652.89350 294.66888 AVER PROP> 21.45843 -407.20304 250.46263 2.38888 232.72857 AVER INTERN> 82.31000 106.65523 0.00000 34.05435 37.28445 AVER EXTERN> -163.61932 -483.73090 0.00000 -265.84731 0.00000 AVER PRESS> 0.00000 -155.15238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 556.00000 0.40318 8.47737 8.73374 10.26716 FLUC PROP> 0.65262 0.06913 8.23390 0.43607 290.11794 FLUC INTERN> 6.46934 6.88470 0.00000 3.76589 4.10328 FLUC EXTERN> 6.59888 8.00490 0.00000 3.80694 0.00000 FLUC PRESS> 0.00000 193.41196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.49812420E-05 -4.49812420E-05 E AT STEP 0 : -407.18053 -407.18053 CORR. COEFFICIENT : -0.18783714 -0.18783714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.32378 238.80894 -649.13272 289.22774 DYNA PROP> 20.60222 -405.78425 245.27627 4.53953 435.05511 DYNA INTERN> 80.08176 107.88715 0.00000 39.60560 41.40512 DYNA EXTERN> -169.00214 -478.28435 0.00000 -270.82587 0.00000 DYNA PRESS> 0.00000 -290.03674 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 -409.21277 236.74685 -645.95962 286.73029 DYNA PROP> 22.01449 -407.24632 244.24495 1.96644 328.83168 DYNA INTERN> 85.97956 103.76960 0.00000 33.24168 35.05366 DYNA EXTERN> -153.32096 -480.27893 0.00000 -270.40423 0.00000 DYNA PRESS> 0.00000 -219.22112 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 -410.09335 253.21843 -663.31179 306.67945 DYNA PROP> 20.33318 -407.09154 259.79805 3.00182 594.57676 DYNA INTERN> 84.21269 103.25837 0.00000 29.62486 37.09608 DYNA EXTERN> -175.87329 -474.22503 0.00000 -267.40546 0.00000 DYNA PRESS> 0.00000 -396.38451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.09335 253.21843 -663.31179 306.67945 DYNA PROP> 20.33318 -408.03695 259.79805 2.05640 594.57676 DYNA INTERN> 84.21269 103.25837 0.00000 29.62486 37.09608 DYNA EXTERN> -175.87329 -474.22503 0.00000 -267.40546 0.00000 DYNA PRESS> 0.00000 -396.38451 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 -409.79873 247.65931 -657.45804 299.94665 DYNA PROP> 20.93825 -407.17018 254.53500 2.62855 409.29293 DYNA INTERN> 74.93378 109.47614 0.00000 38.35261 33.32934 DYNA EXTERN> -162.98922 -484.84911 0.00000 -265.71159 0.00000 DYNA PRESS> 0.00000 -272.86196 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 -410.12513 250.54371 -660.66884 303.44003 DYNA PROP> 20.65526 -407.26977 257.25541 2.85536 111.25477 DYNA INTERN> 74.82008 111.70904 0.00000 36.19858 33.74472 DYNA EXTERN> -160.15208 -486.42177 0.00000 -270.56742 0.00000 DYNA PRESS> 0.00000 -74.16984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.12513 250.54371 -660.66884 303.44003 DYNA PROP> 20.65526 -406.90079 257.25541 3.22434 111.25477 DYNA INTERN> 74.82008 111.70904 0.00000 36.19858 33.74472 DYNA EXTERN> -160.15208 -486.42177 0.00000 -270.56742 0.00000 DYNA PRESS> 0.00000 -74.16984 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 -410.05307 240.54760 -650.60067 291.33347 DYNA PROP> 20.80458 -407.23978 247.28638 2.81329 653.61012 DYNA INTERN> 80.51078 117.76017 0.00000 34.36027 38.47793 DYNA EXTERN> -166.68490 -483.48424 0.00000 -271.54069 0.00000 DYNA PRESS> 0.00000 -435.74008 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 -410.24951 247.47942 -657.72893 299.72878 DYNA PROP> 20.77324 -407.12321 254.17875 3.12630 286.17754 DYNA INTERN> 76.01889 94.08360 0.00000 34.93649 38.44219 DYNA EXTERN> -145.75864 -492.08331 0.00000 -263.36815 0.00000 DYNA PRESS> 0.00000 -190.78503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24951 247.47942 -657.72893 299.72878 DYNA PROP> 20.77324 -407.50408 254.17875 2.74542 286.17754 DYNA INTERN> 76.01889 94.08360 0.00000 34.93649 38.44219 DYNA EXTERN> -145.75864 -492.08331 0.00000 -263.36815 0.00000 DYNA PRESS> 0.00000 -190.78503 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 -409.82466 243.41716 -653.24182 294.80887 DYNA PROP> 21.47279 -407.17645 250.56391 2.64822 421.61011 DYNA INTERN> 84.19100 96.74611 0.00000 40.87773 44.26397 DYNA EXTERN> -166.98920 -485.68103 0.00000 -266.65040 0.00000 DYNA PRESS> 0.00000 -281.07341 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 -409.43299 231.75599 -641.18898 280.68573 DYNA PROP> 22.35713 -407.22038 239.30507 2.21261 182.06754 DYNA INTERN> 89.84578 109.54459 0.00000 46.34302 36.67770 DYNA EXTERN> -158.15238 -499.87236 0.00000 -265.57532 0.00000 DYNA PRESS> 0.00000 -121.37836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.43299 231.75599 -641.18898 280.68573 DYNA PROP> 22.35713 -408.22456 239.30507 1.20843 182.06754 DYNA INTERN> 89.84578 109.54459 0.00000 46.34302 36.67770 DYNA EXTERN> -158.15238 -499.87236 0.00000 -265.57532 0.00000 DYNA PRESS> 0.00000 -121.37836 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 -409.85711 229.73709 -639.59420 278.24058 DYNA PROP> 21.55865 -407.09848 236.85819 2.75864 551.38516 DYNA INTERN> 84.23195 116.56516 0.00000 48.77787 40.76942 DYNA EXTERN> -173.67807 -487.91077 0.00000 -268.34976 0.00000 DYNA PRESS> 0.00000 -367.59011 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 -409.43913 238.39443 -647.83356 288.72572 DYNA PROP> 21.64993 -407.11781 245.89950 2.32132 250.39096 DYNA INTERN> 79.48238 110.75141 0.00000 34.07612 42.01618 DYNA EXTERN> -162.16849 -483.23968 0.00000 -268.75147 0.00000 DYNA PRESS> 0.00000 -166.92731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.59480 242.78456 -652.37936 294.04271 AVER PROP> 21.49246 -407.18633 250.01366 2.40847 248.15486 AVER INTERN> 82.38754 106.96213 0.00000 35.29297 37.63139 AVER EXTERN> -162.93006 -484.02249 0.00000 -267.70082 0.00000 AVER PRESS> 0.00000 -165.43657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 558.00000 0.35041 7.99905 8.23425 9.68785 FLUC PROP> 0.57426 0.08975 7.77101 0.37620 251.73387 FLUC INTERN> 5.97602 6.91661 0.00000 4.89181 4.35320 FLUC EXTERN> 6.36314 6.37409 0.00000 2.41950 0.00000 FLUC PRESS> 0.00000 167.82258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19204768E-04 1.19204768E-04 E AT STEP 0 : -407.24599 -407.24599 CORR. COEFFICIENT : 0.38341007 0.38341007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.43913 238.39443 -647.83356 288.72572 DYNA PROP> 21.64993 -406.32027 245.89950 3.11886 250.39096 DYNA INTERN> 79.48238 110.75141 0.00000 34.07612 42.01618 DYNA EXTERN> -162.16849 -483.23968 0.00000 -268.75147 0.00000 DYNA PRESS> 0.00000 -166.92731 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 -410.20924 255.24175 -665.45100 309.12995 DYNA PROP> 20.95798 -407.13046 262.12293 3.07878 364.48266 DYNA INTERN> 86.76280 98.49981 0.00000 40.26570 28.25190 DYNA EXTERN> -167.65696 -483.40202 0.00000 -268.17223 0.00000 DYNA PRESS> 0.00000 -242.98844 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 -408.54428 237.26955 -645.81382 287.36334 DYNA PROP> 23.45208 -407.29366 245.86572 1.25062 371.19177 DYNA INTERN> 95.32736 119.48674 0.00000 27.45275 28.69508 DYNA EXTERN> -174.40761 -473.35477 0.00000 -269.01337 0.00000 DYNA PRESS> 0.00000 -247.46118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54428 237.26955 -645.81382 287.36334 DYNA PROP> 23.45208 -406.43219 245.86572 2.11209 371.19177 DYNA INTERN> 95.32736 119.48674 0.00000 27.45275 28.69508 DYNA EXTERN> -174.40761 -473.35477 0.00000 -269.01337 0.00000 DYNA PRESS> 0.00000 -247.46118 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 -409.85704 244.73592 -654.59295 296.40605 DYNA PROP> 21.28234 -407.20441 252.12735 2.65262 110.07459 DYNA INTERN> 82.35564 110.95120 0.00000 27.51024 30.87601 DYNA EXTERN> -162.55946 -473.76624 0.00000 -269.96035 0.00000 DYNA PRESS> 0.00000 -73.38306 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 -409.37037 235.87040 -645.24077 285.66879 DYNA PROP> 22.66269 -407.29677 243.74362 2.07360 563.30790 DYNA INTERN> 92.46064 105.13952 0.00000 26.56546 31.53749 DYNA EXTERN> -157.19160 -472.71304 0.00000 -271.03924 0.00000 DYNA PRESS> 0.00000 -375.53860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.37037 235.87040 -645.24077 285.66879 DYNA PROP> 22.66269 -406.44035 243.74362 2.93002 563.30790 DYNA INTERN> 92.46064 105.13952 0.00000 26.56546 31.53749 DYNA EXTERN> -157.19160 -472.71304 0.00000 -271.03924 0.00000 DYNA PRESS> 0.00000 -375.53860 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 -410.04988 247.05173 -657.10161 299.21079 DYNA PROP> 20.84918 -407.25524 254.15855 2.79464 482.50962 DYNA INTERN> 72.74038 108.39631 0.00000 33.81167 33.69305 DYNA EXTERN> -158.58404 -476.31773 0.00000 -270.84125 0.00000 DYNA PRESS> 0.00000 -321.67308 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 -409.88250 231.45222 -641.33473 280.31783 DYNA PROP> 21.90862 -407.23492 238.64100 2.64758 303.74972 DYNA INTERN> 87.72079 106.04016 0.00000 32.15624 35.82555 DYNA EXTERN> -155.33745 -476.04230 0.00000 -271.69772 0.00000 DYNA PRESS> 0.00000 -202.49982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88250 231.45222 -641.33473 280.31783 DYNA PROP> 21.90862 -407.12895 238.64100 2.75356 303.74972 DYNA INTERN> 87.72079 106.04016 0.00000 32.15624 35.82555 DYNA EXTERN> -155.33745 -476.04230 0.00000 -271.69772 0.00000 DYNA PRESS> 0.00000 -202.49982 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 -409.83278 240.66411 -650.49688 291.47458 DYNA PROP> 21.51705 -407.30542 247.89265 2.52736 466.98821 DYNA INTERN> 95.32889 92.79481 0.00000 33.92502 36.09162 DYNA EXTERN> -168.93680 -465.55768 0.00000 -274.14274 0.00000 DYNA PRESS> 0.00000 -311.32547 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 -410.10557 243.14616 -653.25172 294.48065 DYNA PROP> 20.66361 -407.19743 250.23220 2.90814 256.48846 DYNA INTERN> 82.95822 105.51377 0.00000 31.80820 32.06696 DYNA EXTERN> -174.98870 -458.40717 0.00000 -272.20300 0.00000 DYNA PRESS> 0.00000 -170.99231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04192 OLD TEMPERATURE - 294.4807 NEW TEMPERATURE - 319.6848 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8235921 VELOCITY : 7.46431233E-15 4.16652114E-14 -1.55530229E-02 ANGULAR MOMENTUM : 168.22877 167.34753 -1.27670533E-09 KINETIC ENERGY : 0.42539505 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.77107 263.48065 -653.25172 319.10829 DYNA PROP> 20.66361 -387.40905 270.57103 2.36202 258.74105 DYNA INTERN> 82.95822 105.51377 0.00000 31.80820 32.06696 DYNA EXTERN> -174.98870 -458.40717 0.00000 -272.20300 0.00000 DYNA PRESS> 0.00000 -172.49403 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 -389.75659 262.86217 -652.61876 318.35923 DYNA PROP> 21.09527 -386.34625 269.98008 3.41034 194.53501 DYNA INTERN> 78.27705 103.74756 0.00000 32.75992 38.12784 DYNA EXTERN> -156.75422 -484.08327 0.00000 -264.69365 0.00000 DYNA PRESS> 0.00000 -129.69001 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 -389.36398 250.26602 -639.63000 303.10371 DYNA PROP> 22.36431 -386.32926 257.89398 3.03472 157.81647 DYNA INTERN> 80.89905 106.86088 0.00000 32.08119 44.92353 DYNA EXTERN> -165.43121 -471.18956 0.00000 -267.77388 0.00000 DYNA PRESS> 0.00000 -105.21098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.55764 243.65230 -649.20994 295.09366 AVER PROP> 21.80471 -403.05724 251.15610 2.50039 276.14289 AVER INTERN> 83.96885 106.72714 0.00000 33.41889 35.96721 AVER EXTERN> -165.96808 -473.09661 0.00000 -270.22734 0.00000 AVER PRESS> 0.00000 -184.09526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 560.00000 8.28810 9.32840 10.01368 11.29787 FLUC PROP> 0.85111 8.33569 9.12272 0.55157 251.51938 FLUC INTERN> 6.96276 6.44469 0.00000 3.28263 4.01773 FLUC EXTERN> 7.02190 8.48442 0.00000 2.28089 0.00000 FLUC PRESS> 0.00000 167.67959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.99379648E-02 1.99379648E-02 E AT STEP 0 : -413.03620 -413.03620 CORR. COEFFICIENT : 0.69047586 0.69047586 VELOCITIES HAVE BEEN SCALED - 0.98665 OLD TEMPERATURE - 303.1037 NEW TEMPERATURE - 295.0659 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8081352 VELOCITY : 5.03923469E-15 -5.88336853E-15 3.74347059E-03 ANGULAR MOMENTUM : -21.013710 -24.262940 4.84439548E-11 KINETIC ENERGY : 2.46440261E-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> 280000 560.00000 -396.02625 243.60375 -639.63000 295.03486 DYNA PROP> 22.36431 -393.48477 251.22966 2.54147 156.98689 DYNA INTERN> 80.89905 106.86088 0.00000 32.08119 44.92353 DYNA EXTERN> -165.43121 -471.18956 0.00000 -267.77388 0.00000 DYNA PRESS> 0.00000 -104.65793 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 -396.29687 257.58100 -653.87787 311.96307 DYNA PROP> 21.30659 -393.20970 265.00702 3.08717 119.33569 DYNA INTERN> 73.30947 113.17962 0.00000 41.22458 29.63366 DYNA EXTERN> -171.64785 -468.21648 0.00000 -271.36086 0.00000 DYNA PRESS> 0.00000 -79.55713 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 -396.40168 247.83453 -644.23621 300.15886 DYNA PROP> 22.03785 -393.25745 255.24036 3.14423 370.99748 DYNA INTERN> 85.53556 116.84394 0.00000 42.92263 31.57076 DYNA EXTERN> -171.91937 -480.10723 0.00000 -269.08250 0.00000 DYNA PRESS> 0.00000 -247.33166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98149 OLD TEMPERATURE - 300.1589 NEW TEMPERATURE - 289.1473 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7836331 VELOCITY : 1.99294122E-15 -1.56137298E-15 5.54318566E-03 ANGULAR MOMENTUM : 8.9275329 -37.074384 5.08186693E-12 KINETIC ENERGY : 5.40358090E-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> 280200 560.40000 -405.54919 238.68702 -644.23621 289.08008 DYNA PROP> 22.03785 -403.08226 246.09050 2.46693 369.82315 DYNA INTERN> 85.53556 116.84394 0.00000 42.92263 31.57076 DYNA EXTERN> -171.91937 -480.10723 0.00000 -269.08250 0.00000 DYNA PRESS> 0.00000 -246.54877 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 -404.17758 229.43985 -633.61744 277.88059 DYNA PROP> 23.59118 -402.64851 238.19451 1.52908 440.74162 DYNA INTERN> 93.97612 116.75967 0.00000 43.12854 40.73765 DYNA EXTERN> -166.80145 -491.39329 0.00000 -270.02467 0.00000 DYNA PRESS> 0.00000 -293.82774 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 -405.37214 252.17805 -657.55018 305.41941 DYNA PROP> 21.38882 -402.46154 259.65681 2.91059 228.80721 DYNA INTERN> 78.42720 120.50345 0.00000 35.52598 33.54846 DYNA EXTERN> -170.00383 -485.50241 0.00000 -270.04903 0.00000 DYNA PRESS> 0.00000 -152.53814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.37214 252.17805 -657.55018 305.41941 DYNA PROP> 21.38882 -403.71675 259.65681 1.65538 228.80721 DYNA INTERN> 78.42720 120.50345 0.00000 35.52598 33.54846 DYNA EXTERN> -170.00383 -485.50241 0.00000 -270.04903 0.00000 DYNA PRESS> 0.00000 -152.53814 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 -404.24491 230.00238 -634.24729 278.56188 DYNA PROP> 23.62219 -402.70644 238.61410 1.53847 528.32309 DYNA INTERN> 92.57143 118.12741 0.00000 38.58866 38.68182 DYNA EXTERN> -171.72453 -481.45128 0.00000 -269.04080 0.00000 DYNA PRESS> 0.00000 -352.21539 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 -405.35982 255.01859 -660.37841 308.85966 DYNA PROP> 21.88985 -402.47014 262.25627 2.88968 244.60071 DYNA INTERN> 89.34679 96.97676 0.00000 33.58719 33.89501 DYNA EXTERN> -161.75688 -485.66917 0.00000 -266.75811 0.00000 DYNA PRESS> 0.00000 -163.06714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.35982 255.01859 -660.37841 308.85966 DYNA PROP> 21.88985 -401.50791 262.25627 3.85191 244.60071 DYNA INTERN> 89.34679 96.97676 0.00000 33.58719 33.89501 DYNA EXTERN> -161.75688 -485.66917 0.00000 -266.75811 0.00000 DYNA PRESS> 0.00000 -163.06714 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 -404.72826 246.59941 -651.32767 298.66298 DYNA PROP> 22.43601 -402.57735 254.67176 2.15090 -161.07719 DYNA INTERN> 83.70396 106.31457 0.00000 30.75257 44.09794 DYNA EXTERN> -155.99788 -489.57634 0.00000 -270.62248 0.00000 DYNA PRESS> 0.00000 107.38479 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 -404.81639 242.51442 -647.33081 293.71554 DYNA PROP> 22.95865 -402.65674 250.56630 2.15965 260.35811 DYNA INTERN> 89.08045 113.38244 0.00000 32.74045 31.10809 DYNA EXTERN> -168.28143 -471.64223 0.00000 -273.71858 0.00000 DYNA PRESS> 0.00000 -173.57207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81639 242.51442 -647.33081 293.71554 DYNA PROP> 22.95865 -401.81845 250.56630 2.99794 260.35811 DYNA INTERN> 89.08045 113.38244 0.00000 32.74045 31.10809 DYNA EXTERN> -168.28143 -471.64223 0.00000 -273.71858 0.00000 DYNA PRESS> 0.00000 -173.57207 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 -405.19908 242.66907 -647.86815 293.90284 DYNA PROP> 22.64550 -402.52093 250.44601 2.67815 408.78311 DYNA INTERN> 90.24816 110.72217 0.00000 36.76178 28.56889 DYNA EXTERN> -170.22712 -472.55369 0.00000 -271.38835 0.00000 DYNA PRESS> 0.00000 -272.52207 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 -405.03452 254.97487 -660.00939 308.80672 DYNA PROP> 22.33087 -402.68886 262.73992 2.34566 669.32170 DYNA INTERN> 89.22781 97.90130 0.00000 31.14391 39.66584 DYNA EXTERN> -166.27583 -479.48606 0.00000 -272.18636 0.00000 DYNA PRESS> 0.00000 -446.21446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.28937 247.56695 -650.85632 299.83479 AVER PROP> 22.22212 -400.71110 255.30163 2.57827 255.24950 AVER INTERN> 85.72072 111.62973 0.00000 34.85688 35.02112 AVER EXTERN> -164.39184 -483.56331 0.00000 -270.12960 0.00000 AVER PRESS> 0.00000 -170.16633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 562.00000 3.73521 9.06416 9.15085 10.97784 FLUC PROP> 0.71283 3.73386 8.79467 0.49407 235.24970 FLUC INTERN> 6.28954 7.77443 0.00000 3.52121 4.27100 FLUC EXTERN> 7.33999 8.12231 0.00000 2.07509 0.00000 FLUC PRESS> 0.00000 156.83313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.01579463E-03 -9.01579463E-03 E AT STEP 0 : -396.19869 -396.19869 CORR. COEFFICIENT : -0.69703619 -0.69703619 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03452 254.97487 -660.00939 308.80672 DYNA PROP> 22.33087 -404.02603 262.73992 1.00849 669.32170 DYNA INTERN> 89.22781 97.90130 0.00000 31.14391 39.66584 DYNA EXTERN> -166.27583 -479.48606 0.00000 -272.18636 0.00000 DYNA PRESS> 0.00000 -446.21446 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 -405.47632 242.97399 -648.45031 294.27214 DYNA PROP> 21.96290 -402.65449 250.32270 2.82183 178.58966 DYNA INTERN> 84.00642 110.40553 0.00000 35.98852 33.31801 DYNA EXTERN> -155.35019 -485.40245 0.00000 -271.41615 0.00000 DYNA PRESS> 0.00000 -119.05977 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 -405.19112 243.59833 -648.78945 295.02830 DYNA PROP> 21.48531 -402.69570 250.94229 2.49542 213.08991 DYNA INTERN> 82.50757 117.75516 0.00000 30.59529 38.01085 DYNA EXTERN> -157.86792 -488.41755 0.00000 -271.37285 0.00000 DYNA PRESS> 0.00000 -142.05994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19112 243.59833 -648.78945 295.02830 DYNA PROP> 21.48531 -402.80855 250.94229 2.38257 213.08991 DYNA INTERN> 82.50757 117.75516 0.00000 30.59529 38.01085 DYNA EXTERN> -157.86792 -488.41755 0.00000 -271.37285 0.00000 DYNA PRESS> 0.00000 -142.05994 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 -404.89166 244.87371 -649.76536 296.57294 DYNA PROP> 21.89674 -402.70307 252.34079 2.18858 -134.16057 DYNA INTERN> 74.04115 117.14601 0.00000 36.37870 44.00279 DYNA EXTERN> -165.45988 -487.19986 0.00000 -268.67428 0.00000 DYNA PRESS> 0.00000 89.44038 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 -405.29598 244.83551 -650.13149 296.52668 DYNA PROP> 21.75818 -402.56508 251.94840 2.73090 191.47341 DYNA INTERN> 79.34658 113.43709 0.00000 35.72965 37.87651 DYNA EXTERN> -168.43432 -478.56103 0.00000 -269.52597 0.00000 DYNA PRESS> 0.00000 -127.64894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29598 244.83551 -650.13149 296.52668 DYNA PROP> 21.75818 -403.20020 251.94840 2.09578 191.47341 DYNA INTERN> 79.34658 113.43709 0.00000 35.72965 37.87651 DYNA EXTERN> -168.43432 -478.56103 0.00000 -269.52597 0.00000 DYNA PRESS> 0.00000 -127.64894 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 -404.55159 233.75811 -638.30969 283.11054 DYNA PROP> 22.59057 -402.70151 241.77650 1.85007 161.92735 DYNA INTERN> 94.92043 111.87818 0.00000 32.69899 48.48391 DYNA EXTERN> -167.07360 -490.60669 0.00000 -268.61092 0.00000 DYNA PRESS> 0.00000 -107.95157 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 -404.80164 248.53221 -653.33385 301.00384 DYNA PROP> 22.73775 -402.75300 256.67903 2.04864 601.19775 DYNA INTERN> 86.55386 107.08658 0.00000 33.81084 37.74635 DYNA EXTERN> -163.11303 -480.95316 0.00000 -274.46529 0.00000 DYNA PRESS> 0.00000 -400.79850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.80164 248.53221 -653.33385 301.00384 DYNA PROP> 22.73775 -402.42551 256.67903 2.37613 601.19775 DYNA INTERN> 86.55386 107.08658 0.00000 33.81084 37.74635 DYNA EXTERN> -163.11303 -480.95316 0.00000 -274.46529 0.00000 DYNA PRESS> 0.00000 -400.79850 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 -405.13282 251.31645 -656.44926 304.37591 DYNA PROP> 22.32241 -402.61034 259.20410 2.52248 342.73962 DYNA INTERN> 87.89643 95.87657 0.00000 34.53164 40.21798 DYNA EXTERN> -155.02096 -486.98480 0.00000 -272.96613 0.00000 DYNA PRESS> 0.00000 -228.49308 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 -405.18302 252.43002 -657.61304 305.72458 DYNA PROP> 22.17345 -402.67343 260.09749 2.50959 470.09467 DYNA INTERN> 87.80361 113.21863 0.00000 32.99907 31.51653 DYNA EXTERN> -177.72384 -470.75992 0.00000 -274.66713 0.00000 DYNA PRESS> 0.00000 -313.39645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18302 252.43002 -657.61304 305.72458 DYNA PROP> 22.17345 -405.14154 260.09749 0.04148 470.09467 DYNA INTERN> 87.80361 113.21863 0.00000 32.99907 31.51653 DYNA EXTERN> -177.72384 -470.75992 0.00000 -274.66713 0.00000 DYNA PRESS> 0.00000 -313.39645 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 -405.29918 258.33858 -663.63776 312.88059 DYNA PROP> 21.63276 -402.70108 265.77873 2.59810 168.80835 DYNA INTERN> 82.56692 104.14621 0.00000 30.39147 27.12081 DYNA EXTERN> -155.09057 -475.81222 0.00000 -276.96037 0.00000 DYNA PRESS> 0.00000 -112.53890 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 -405.51431 242.19250 -647.70681 293.32565 DYNA PROP> 21.25203 -402.71514 249.28931 2.79917 495.47349 DYNA INTERN> 84.29143 105.98339 0.00000 36.50913 32.95317 DYNA EXTERN> -153.13284 -479.56516 0.00000 -274.74594 0.00000 DYNA PRESS> 0.00000 -330.31566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.17784 246.03609 -651.21393 297.98073 AVER PROP> 21.95584 -402.66936 253.55935 2.50848 256.45560 AVER INTERN> 84.69270 110.43220 0.00000 34.51542 35.67933 AVER EXTERN> -162.71297 -481.32306 0.00000 -272.49755 0.00000 AVER PRESS> 0.00000 -170.97040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 564.00000 0.41757 8.65581 8.92354 10.48328 FLUC PROP> 0.64887 0.08271 8.40467 0.45094 245.66699 FLUC INTERN> 6.20493 7.30837 0.00000 2.77040 3.89018 FLUC EXTERN> 5.69319 7.01930 0.00000 2.73861 0.00000 FLUC PRESS> 0.00000 163.77799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45502678E-05 1.45502678E-05 E AT STEP 0 : -402.67664 -402.67664 CORR. COEFFICIENT : 5.07804928E-02 5.07804928E-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> 282000 564.00000 -405.51431 242.19250 -647.70681 293.32565 DYNA PROP> 21.25203 -403.69630 249.28931 1.81801 495.47349 DYNA INTERN> 84.29143 105.98339 0.00000 36.50913 32.95317 DYNA EXTERN> -153.13284 -479.56516 0.00000 -274.74594 0.00000 DYNA PRESS> 0.00000 -330.31566 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 -405.12025 256.71617 -661.83642 310.91565 DYNA PROP> 21.91522 -402.73487 263.93951 2.38539 626.89867 DYNA INTERN> 83.69921 101.03672 0.00000 33.64906 39.49940 DYNA EXTERN> -167.37895 -475.55673 0.00000 -276.78512 0.00000 DYNA PRESS> 0.00000 -417.93244 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 -405.46194 246.93370 -652.39564 299.06784 DYNA PROP> 21.29627 -402.64436 253.93297 2.81758 524.45767 DYNA INTERN> 84.40157 105.57871 0.00000 35.25195 34.64760 DYNA EXTERN> -162.00262 -478.11587 0.00000 -272.15698 0.00000 DYNA PRESS> 0.00000 -349.63845 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> 282200 564.40000 -405.46194 246.93370 -652.39564 299.06784 DYNA PROP> 21.29627 -399.07912 253.93297 6.38282 524.45767 DYNA INTERN> 84.40157 105.57871 0.00000 35.25195 34.64760 DYNA EXTERN> -162.00262 -478.11587 0.00000 -272.15698 0.00000 DYNA PRESS> 0.00000 -349.63845 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 -405.33454 256.13379 -661.46833 310.21032 DYNA PROP> 21.22592 -402.65832 263.19043 2.67622 -128.85566 DYNA INTERN> 83.48736 105.78660 0.00000 27.07135 33.93700 DYNA EXTERN> -157.88302 -485.17401 0.00000 -268.69361 0.00000 DYNA PRESS> 0.00000 85.90377 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 -405.24525 244.07128 -649.31653 295.60109 DYNA PROP> 21.81668 -402.91752 251.69612 2.32773 786.72780 DYNA INTERN> 89.88113 111.90396 0.00000 38.71395 34.88794 DYNA EXTERN> -166.56426 -478.84247 0.00000 -279.29678 0.00000 DYNA PRESS> 0.00000 -524.48520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24525 244.07128 -649.31653 295.60109 DYNA PROP> 21.81668 -401.06795 251.69612 4.17730 786.72780 DYNA INTERN> 89.88113 111.90396 0.00000 38.71395 34.88794 DYNA EXTERN> -166.56426 -478.84247 0.00000 -279.29678 0.00000 DYNA PRESS> 0.00000 -524.48520 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 -404.92038 242.52275 -647.44313 293.72564 DYNA PROP> 22.32960 -402.80736 250.14720 2.11302 190.66217 DYNA INTERN> 92.00908 105.43490 0.00000 37.83617 37.62985 DYNA EXTERN> -163.07507 -482.50375 0.00000 -274.77431 0.00000 DYNA PRESS> 0.00000 -127.10812 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 -404.60020 236.47501 -641.07522 286.40106 DYNA PROP> 21.90413 -402.50106 244.04164 2.09914 739.42555 DYNA INTERN> 82.75660 105.87712 0.00000 44.15272 40.78800 DYNA EXTERN> -166.24868 -479.44973 0.00000 -268.95125 0.00000 DYNA PRESS> 0.00000 -492.95037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60020 236.47501 -641.07522 286.40106 DYNA PROP> 21.90413 -402.37617 244.04164 2.22403 739.42555 DYNA INTERN> 82.75660 105.87712 0.00000 44.15272 40.78800 DYNA EXTERN> -166.24868 -479.44973 0.00000 -268.95125 0.00000 DYNA PRESS> 0.00000 -492.95037 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 -404.26530 231.31281 -635.57810 280.14897 DYNA PROP> 22.64559 -402.69685 239.46283 1.56844 1.39599 DYNA INTERN> 87.22564 115.38920 0.00000 27.63041 41.96563 DYNA EXTERN> -161.26581 -475.71161 0.00000 -270.81156 0.00000 DYNA PRESS> 0.00000 -0.93066 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 -405.73699 255.47135 -661.20834 309.40802 DYNA PROP> 21.01110 -402.73035 262.37663 3.00664 216.67481 DYNA INTERN> 79.87095 99.24009 0.00000 36.08778 37.00903 DYNA EXTERN> -166.01716 -471.12499 0.00000 -276.27403 0.00000 DYNA PRESS> 0.00000 -144.44987 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> 282800 565.60000 -405.73699 255.47135 -661.20834 309.40802 DYNA PROP> 21.01110 -402.84922 262.37663 2.88778 216.67481 DYNA INTERN> 79.87095 99.24009 0.00000 36.08778 37.00903 DYNA EXTERN> -166.01716 -471.12499 0.00000 -276.27403 0.00000 DYNA PRESS> 0.00000 -144.44987 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 -404.55515 242.73164 -647.28678 293.97862 DYNA PROP> 22.57764 -402.83777 250.79321 1.71738 611.93655 DYNA INTERN> 86.23058 112.52422 0.00000 39.09813 35.73512 DYNA EXTERN> -173.67244 -472.68781 0.00000 -274.51457 0.00000 DYNA PRESS> 0.00000 -407.95770 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 -405.27738 242.88299 -648.16037 294.16192 DYNA PROP> 21.68402 -402.76823 250.16180 2.50915 355.84740 DYNA INTERN> 87.47488 111.86477 0.00000 38.40455 28.08285 DYNA EXTERN> -169.59177 -468.13967 0.00000 -276.25597 0.00000 DYNA PRESS> 0.00000 -237.23160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.15598 246.25607 -651.41205 298.24715 AVER PROP> 21.49722 -402.71484 253.57742 2.44114 236.35242 AVER INTERN> 81.99586 109.19452 0.00000 34.65078 36.20584 AVER EXTERN> -160.17284 -479.95327 0.00000 -273.33294 0.00000 AVER PRESS> 0.00000 -157.56828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 566.00000 0.38807 8.40005 8.64542 10.17353 FLUC PROP> 0.62379 0.10902 8.15372 0.40515 247.27797 FLUC INTERN> 6.01565 6.67106 0.00000 4.83211 4.20189 FLUC EXTERN> 6.68056 5.64528 0.00000 2.70421 0.00000 FLUC PRESS> 0.00000 164.85198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.77202904E-05 -2.77202904E-05 E AT STEP 0 : -402.70097 -402.70097 CORR. COEFFICIENT : -7.34022460E-02 -7.34022460E-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> 283000 566.00000 -405.27738 242.88299 -648.16037 294.16192 DYNA PROP> 21.68402 -400.90819 250.16180 4.36919 355.84740 DYNA INTERN> 87.47488 111.86477 0.00000 38.40455 28.08285 DYNA EXTERN> -169.59177 -468.13967 0.00000 -276.25597 0.00000 DYNA PRESS> 0.00000 -237.23160 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 -404.79035 242.33561 -647.12596 293.49898 DYNA PROP> 22.41929 -402.79679 250.06005 1.99356 641.35152 DYNA INTERN> 95.36100 98.56177 0.00000 39.49837 34.25461 DYNA EXTERN> -165.82885 -470.15496 0.00000 -278.81790 0.00000 DYNA PRESS> 0.00000 -427.56768 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 -405.01716 241.95301 -646.97018 293.03561 DYNA PROP> 21.33924 -402.69837 249.32846 2.31879 470.06321 DYNA INTERN> 85.97321 111.98550 0.00000 40.19645 35.25738 DYNA EXTERN> -171.15786 -475.65365 0.00000 -273.57121 0.00000 DYNA PRESS> 0.00000 -313.37547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.01716 241.95301 -646.97018 293.03561 DYNA PROP> 21.33924 -403.66363 249.32846 1.35354 470.06321 DYNA INTERN> 85.97321 111.98550 0.00000 40.19645 35.25738 DYNA EXTERN> -171.15786 -475.65365 0.00000 -273.57121 0.00000 DYNA PRESS> 0.00000 -313.37547 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 -404.56121 239.89841 -644.45962 290.54722 DYNA PROP> 21.80650 -402.43643 247.55034 2.12478 352.91125 DYNA INTERN> 82.56700 108.27630 0.00000 34.65475 39.20967 DYNA EXTERN> -165.64893 -470.65203 0.00000 -272.86639 0.00000 DYNA PRESS> 0.00000 -235.27417 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 -405.74195 257.17380 -662.91575 311.46990 DYNA PROP> 20.32806 -402.47537 263.53225 3.26658 255.35583 DYNA INTERN> 69.16415 108.74507 0.00000 33.79380 38.92644 DYNA EXTERN> -167.81785 -470.63731 0.00000 -275.09005 0.00000 DYNA PRESS> 0.00000 -170.23722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.74195 257.17380 -662.91575 311.46990 DYNA PROP> 20.32806 -403.83855 263.53225 1.90340 255.35583 DYNA INTERN> 69.16415 108.74507 0.00000 33.79380 38.92644 DYNA EXTERN> -167.81785 -470.63731 0.00000 -275.09005 0.00000 DYNA PRESS> 0.00000 -170.23722 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 -405.27779 250.63362 -655.91141 303.54892 DYNA PROP> 20.43441 -402.35898 257.31976 2.91880 -88.26615 DYNA INTERN> 75.36179 114.22487 0.00000 34.39753 30.00433 DYNA EXTERN> -161.77604 -479.09501 0.00000 -269.02887 0.00000 DYNA PRESS> 0.00000 58.84410 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 -404.08829 248.79473 -652.88302 301.32179 DYNA PROP> 21.90771 -402.50983 256.57057 1.57845 128.56659 DYNA INTERN> 91.13026 96.47742 0.00000 37.80356 36.35797 DYNA EXTERN> -158.89219 -486.70247 0.00000 -269.05756 0.00000 DYNA PRESS> 0.00000 -85.71106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.08829 248.79473 -652.88302 301.32179 DYNA PROP> 21.90771 -401.82847 256.57057 2.25981 128.56659 DYNA INTERN> 91.13026 96.47742 0.00000 37.80356 36.35797 DYNA EXTERN> -158.89219 -486.70247 0.00000 -269.05756 0.00000 DYNA PRESS> 0.00000 -85.71106 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 -405.15725 253.99960 -659.15685 307.62554 DYNA PROP> 20.74687 -402.58593 260.92919 2.57132 364.50592 DYNA INTERN> 77.76910 123.68349 0.00000 36.18041 26.67984 DYNA EXTERN> -157.51272 -497.06481 0.00000 -268.89216 0.00000 DYNA PRESS> 0.00000 -243.00394 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 -404.92815 255.40255 -660.33071 309.32470 DYNA PROP> 21.59481 -402.53277 262.61224 2.39539 243.95722 DYNA INTERN> 79.06305 108.71754 0.00000 32.61795 37.76985 DYNA EXTERN> -156.43518 -492.87970 0.00000 -269.18422 0.00000 DYNA PRESS> 0.00000 -162.63815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92815 255.40255 -660.33071 309.32470 DYNA PROP> 21.59481 -401.97532 262.61224 2.95284 243.95722 DYNA INTERN> 79.06305 108.71754 0.00000 32.61795 37.76985 DYNA EXTERN> -156.43518 -492.87970 0.00000 -269.18422 0.00000 DYNA PRESS> 0.00000 -162.63815 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 -405.25824 250.72963 -655.98787 303.66520 DYNA PROP> 20.80697 -402.48343 257.45263 2.77481 468.87058 DYNA INTERN> 82.03589 118.18459 0.00000 35.80440 34.62155 DYNA EXTERN> -162.29053 -492.66312 0.00000 -271.68065 0.00000 DYNA PRESS> 0.00000 -312.58039 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 -404.06662 236.26535 -640.33197 286.14712 DYNA PROP> 22.13830 -402.35011 243.92278 1.71651 804.50394 DYNA INTERN> 86.93865 114.02523 0.00000 43.74563 31.89078 DYNA EXTERN> -173.55088 -473.19988 0.00000 -270.18150 0.00000 DYNA PRESS> 0.00000 -536.33596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.94408 245.67073 -650.61481 297.53823 AVER PROP> 21.21364 -402.53806 252.89337 2.40602 266.66731 AVER INTERN> 82.15374 109.83234 0.00000 36.93024 34.53533 AVER EXTERN> -162.14290 -480.23317 0.00000 -271.69040 0.00000 AVER PRESS> 0.00000 -177.77821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 568.00000 0.51369 8.72260 9.05174 10.56417 FLUC PROP> 0.79172 0.14415 8.37039 0.53775 237.67955 FLUC INTERN> 6.55249 7.13367 0.00000 3.49923 3.85676 FLUC EXTERN> 6.19363 8.78180 0.00000 3.47602 0.00000 FLUC PRESS> 0.00000 158.45303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.45716584E-04 2.45716584E-04 E AT STEP 0 : -402.66104 -402.66104 CORR. COEFFICIENT : 0.49205960 0.49205960 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.06662 236.26535 -640.33197 286.14712 DYNA PROP> 22.13830 -402.55118 243.92278 1.51544 804.50394 DYNA INTERN> 86.93865 114.02523 0.00000 43.74563 31.89078 DYNA EXTERN> -173.55088 -473.19988 0.00000 -270.18150 0.00000 DYNA PRESS> 0.00000 -536.33596 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 -405.15389 259.42481 -664.57870 314.19615 DYNA PROP> 19.89807 -402.45117 266.03265 2.70273 25.23277 DYNA INTERN> 71.63346 111.18908 0.00000 36.46047 32.30867 DYNA EXTERN> -163.79393 -487.52295 0.00000 -264.85350 0.00000 DYNA PRESS> 0.00000 -16.82185 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 -404.09260 239.77116 -643.86376 290.39311 DYNA PROP> 21.78306 -402.58528 247.31129 1.50732 483.91494 DYNA INTERN> 91.45316 111.40062 0.00000 41.76035 37.07371 DYNA EXTERN> -162.25286 -493.22911 0.00000 -270.06963 0.00000 DYNA PRESS> 0.00000 -322.60996 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> 284200 568.40000 -404.09260 239.77116 -643.86376 290.39311 DYNA PROP> 21.78306 -402.81302 247.31129 1.27958 483.91494 DYNA INTERN> 91.45316 111.40062 0.00000 41.76035 37.07371 DYNA EXTERN> -162.25286 -493.22911 0.00000 -270.06963 0.00000 DYNA PRESS> 0.00000 -322.60996 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 -404.85435 241.74453 -646.59888 292.78311 DYNA PROP> 20.55258 -402.37441 248.41517 2.47994 640.36272 DYNA INTERN> 71.44564 116.99335 0.00000 34.97662 45.03457 DYNA EXTERN> -158.75456 -487.20570 0.00000 -269.08880 0.00000 DYNA PRESS> 0.00000 -426.90848 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 -405.24718 268.92939 -674.17657 325.70741 DYNA PROP> 20.30600 -402.27224 275.12299 2.97494 250.57601 DYNA INTERN> 79.32303 97.49282 0.00000 34.49617 27.32099 DYNA EXTERN> -165.20655 -485.33417 0.00000 -262.26885 0.00000 DYNA PRESS> 0.00000 -167.05067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24718 268.92939 -674.17657 325.70741 DYNA PROP> 20.30600 -403.29171 275.12299 1.95547 250.57601 DYNA INTERN> 79.32303 97.49282 0.00000 34.49617 27.32099 DYNA EXTERN> -165.20655 -485.33417 0.00000 -262.26885 0.00000 DYNA PRESS> 0.00000 -167.05067 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 -405.31225 256.32937 -661.64162 310.44719 DYNA PROP> 20.24525 -402.55362 262.53135 2.75863 408.71205 DYNA INTERN> 76.10419 97.11445 0.00000 33.47380 42.49296 DYNA EXTERN> -160.89497 -477.79413 0.00000 -272.13791 0.00000 DYNA PRESS> 0.00000 -272.47470 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 -404.86971 244.18765 -649.05736 295.74203 DYNA PROP> 20.65407 -402.67053 250.85240 2.19918 -235.25979 DYNA INTERN> 75.47331 107.70322 0.00000 37.56443 38.75741 DYNA EXTERN> -145.34122 -490.80657 0.00000 -272.40793 0.00000 DYNA PRESS> 0.00000 156.83986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86971 244.18765 -649.05736 295.74203 DYNA PROP> 20.65407 -404.84643 250.85240 0.02328 -235.25979 DYNA INTERN> 75.47331 107.70322 0.00000 37.56443 38.75741 DYNA EXTERN> -145.34122 -490.80657 0.00000 -272.40793 0.00000 DYNA PRESS> 0.00000 156.83986 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 -404.68095 242.05403 -646.73497 293.15795 DYNA PROP> 20.57986 -402.64928 248.58792 2.03167 455.03411 DYNA INTERN> 67.46759 119.94842 0.00000 47.53005 43.51011 DYNA EXTERN> -170.57779 -481.94243 0.00000 -272.67092 0.00000 DYNA PRESS> 0.00000 -303.35607 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 -404.88823 242.33552 -647.22376 293.49888 DYNA PROP> 20.89638 -402.94191 249.07625 1.94632 644.70546 DYNA INTERN> 83.08605 95.09954 0.00000 50.51567 41.73418 DYNA EXTERN> -161.18100 -483.53759 0.00000 -272.94060 0.00000 DYNA PRESS> 0.00000 -429.80364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88823 242.33552 -647.22376 293.49888 DYNA PROP> 20.89638 -400.67417 249.07625 4.21406 644.70546 DYNA INTERN> 83.08605 95.09954 0.00000 50.51567 41.73418 DYNA EXTERN> -161.18100 -483.53759 0.00000 -272.94060 0.00000 DYNA PRESS> 0.00000 -429.80364 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 -405.01858 252.69218 -657.71075 306.04209 DYNA PROP> 20.48505 -402.76135 259.22795 2.25723 74.15071 DYNA INTERN> 76.28971 96.85755 0.00000 31.43838 40.21313 DYNA EXTERN> -147.22350 -481.32849 0.00000 -273.95752 0.00000 DYNA PRESS> 0.00000 -49.43381 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 -404.73391 236.87563 -641.60954 286.88626 DYNA PROP> 21.30266 -402.69533 243.92839 2.03857 13.11176 DYNA INTERN> 78.10528 120.12638 0.00000 29.79718 35.52962 DYNA EXTERN> -155.87162 -474.59482 0.00000 -274.70156 0.00000 DYNA PRESS> 0.00000 -8.74117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.81309 246.05826 -650.87135 298.00758 AVER PROP> 20.60990 -402.57393 252.77411 2.23915 239.32613 AVER INTERN> 77.87335 109.50990 0.00000 38.72115 36.95550 AVER EXTERN> -161.04725 -482.77664 0.00000 -270.10736 0.00000 AVER PRESS> 0.00000 -159.55075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 570.00000 0.35124 8.57287 8.76494 10.38283 FLUC PROP> 0.55812 0.17228 8.38456 0.36152 226.15725 FLUC INTERN> 6.03424 6.74501 0.00000 5.35279 4.39814 FLUC EXTERN> 6.76945 6.87490 0.00000 3.36722 0.00000 FLUC PRESS> 0.00000 150.77150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.95498580E-04 -4.95498580E-04 E AT STEP 0 : -402.32594 -402.32594 CORR. COEFFICIENT : -0.83025198 -0.83025198 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73391 236.87563 -641.60954 286.88626 DYNA PROP> 21.30266 -403.08380 243.92839 1.65011 13.11176 DYNA INTERN> 78.10528 120.12638 0.00000 29.79718 35.52962 DYNA EXTERN> -155.87162 -474.59482 0.00000 -274.70156 0.00000 DYNA PRESS> 0.00000 -8.74117 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 -405.01311 250.26956 -655.28268 303.10800 DYNA PROP> 20.09501 -402.65517 256.80782 2.35795 540.85284 DYNA INTERN> 73.69089 105.26400 0.00000 43.10642 31.53137 DYNA EXTERN> -156.49946 -479.46409 0.00000 -272.91181 0.00000 DYNA PRESS> 0.00000 -360.56856 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 -404.83310 260.23794 -665.07104 315.18096 DYNA PROP> 19.71720 -402.76077 266.69523 2.07233 482.31028 DYNA INTERN> 71.25175 108.68526 0.00000 30.75968 41.86088 DYNA EXTERN> -161.67544 -481.48627 0.00000 -274.46691 0.00000 DYNA PRESS> 0.00000 -321.54019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83310 260.23794 -665.07104 315.18096 DYNA PROP> 19.71720 -402.31721 266.69523 2.51589 482.31028 DYNA INTERN> 71.25175 108.68526 0.00000 30.75968 41.86088 DYNA EXTERN> -161.67544 -481.48627 0.00000 -274.46691 0.00000 DYNA PRESS> 0.00000 -321.54019 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 -404.89422 244.92663 -649.82085 296.63703 DYNA PROP> 20.91428 -402.83662 251.55983 2.05760 231.57933 DYNA INTERN> 78.78439 106.44297 0.00000 36.28328 43.33024 DYNA EXTERN> -157.26787 -480.31486 0.00000 -277.07900 0.00000 DYNA PRESS> 0.00000 -154.38622 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 -405.29664 251.00748 -656.30412 304.00171 DYNA PROP> 20.74366 -402.89272 257.58029 2.40392 218.90176 DYNA INTERN> 75.46446 103.09354 0.00000 33.90919 41.56707 DYNA EXTERN> -160.62284 -472.91470 0.00000 -276.80084 0.00000 DYNA PRESS> 0.00000 -145.93451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29664 251.00748 -656.30412 304.00171 DYNA PROP> 20.74366 -403.45837 257.58029 1.83827 218.90176 DYNA INTERN> 75.46446 103.09354 0.00000 33.90919 41.56707 DYNA EXTERN> -160.62284 -472.91470 0.00000 -276.80084 0.00000 DYNA PRESS> 0.00000 -145.93451 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 -404.90250 248.48283 -653.38533 300.94404 DYNA PROP> 20.77901 -402.87624 255.37884 2.02626 329.36194 DYNA INTERN> 86.09743 101.70748 0.00000 38.86289 37.25523 DYNA EXTERN> -162.27731 -479.36444 0.00000 -275.66661 0.00000 DYNA PRESS> 0.00000 -219.57462 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 -405.28131 246.94819 -652.22950 299.08540 DYNA PROP> 19.68786 -402.64484 253.14713 2.63647 17.69069 DYNA INTERN> 69.00259 109.72355 0.00000 41.05609 35.21540 DYNA EXTERN> -144.18005 -488.54487 0.00000 -274.50221 0.00000 DYNA PRESS> 0.00000 -11.79379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.28131 246.94819 -652.22950 299.08540 DYNA PROP> 19.68786 -400.99080 253.14713 4.29051 17.69069 DYNA INTERN> 69.00259 109.72355 0.00000 41.05609 35.21540 DYNA EXTERN> -144.18005 -488.54487 0.00000 -274.50221 0.00000 DYNA PRESS> 0.00000 -11.79379 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 -404.69364 228.46172 -633.15536 276.69595 DYNA PROP> 20.88119 -402.82814 235.39843 1.86550 616.12547 DYNA INTERN> 81.29583 120.55992 0.00000 37.19134 39.71631 DYNA EXTERN> -160.39103 -473.12723 0.00000 -278.40049 0.00000 DYNA PRESS> 0.00000 -410.75031 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 -404.96435 244.37471 -649.33906 295.96858 DYNA PROP> 21.03198 -402.73353 251.08846 2.23083 294.16144 DYNA INTERN> 72.24097 107.28342 0.00000 31.31071 40.87561 DYNA EXTERN> -153.15904 -474.41192 0.00000 -273.47881 0.00000 DYNA PRESS> 0.00000 -196.10763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96435 244.37471 -649.33906 295.96858 DYNA PROP> 21.03198 -403.21368 251.08846 1.75067 294.16144 DYNA INTERN> 72.24097 107.28342 0.00000 31.31071 40.87561 DYNA EXTERN> -153.15904 -474.41192 0.00000 -273.47881 0.00000 DYNA PRESS> 0.00000 -196.10763 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 -404.43254 236.60310 -641.03564 286.55619 DYNA PROP> 21.71370 -402.73407 243.90895 1.69847 2.58660 DYNA INTERN> 89.14258 109.06889 0.00000 38.81784 38.17238 DYNA EXTERN> -158.40708 -488.01913 0.00000 -269.81111 0.00000 DYNA PRESS> 0.00000 -1.72440 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 -404.87477 239.12228 -643.99704 289.60723 DYNA PROP> 21.02546 -402.65093 245.90331 2.22384 194.76545 DYNA INTERN> 72.46849 114.64213 0.00000 40.70922 42.10986 DYNA EXTERN> -153.31249 -489.21337 0.00000 -271.40089 0.00000 DYNA PRESS> 0.00000 -129.84363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.97237 245.31157 -650.28394 297.10324 AVER PROP> 20.64222 -402.75153 251.97367 2.22084 255.48964 AVER INTERN> 77.54477 110.16798 0.00000 37.08529 37.84215 AVER EXTERN> -157.82694 -480.14290 0.00000 -274.95428 0.00000 AVER PRESS> 0.00000 -170.32643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 572.00000 0.34722 8.31905 8.53556 10.07542 FLUC PROP> 0.60544 0.09190 8.10171 0.36664 237.58028 FLUC INTERN> 5.92830 7.64564 0.00000 3.75953 4.48294 FLUC EXTERN> 6.10948 6.73537 0.00000 2.58309 0.00000 FLUC PRESS> 0.00000 158.38686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.10762682E-05 7.10762682E-05 E AT STEP 0 : -402.78710 -402.78710 CORR. COEFFICIENT : 0.22325756 0.22325756 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87477 239.12228 -643.99704 289.60723 DYNA PROP> 21.02546 -403.30013 245.90331 1.57463 194.76545 DYNA INTERN> 72.46849 114.64213 0.00000 40.70922 42.10986 DYNA EXTERN> -153.31249 -489.21337 0.00000 -271.40089 0.00000 DYNA PRESS> 0.00000 -129.84363 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 -404.83393 234.42315 -639.25708 283.91599 DYNA PROP> 21.23444 -402.78195 241.49366 2.05197 201.84684 DYNA INTERN> 83.45940 107.53070 0.00000 42.38425 37.34073 DYNA EXTERN> -150.75949 -482.90495 0.00000 -276.30772 0.00000 DYNA PRESS> 0.00000 -134.56456 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 -405.87888 257.43917 -663.31805 311.79130 DYNA PROP> 20.07345 -402.86051 263.79865 3.01836 586.23142 DYNA INTERN> 74.53266 115.30883 0.00000 38.50233 30.72565 DYNA EXTERN> -173.61422 -470.86226 0.00000 -277.91104 0.00000 DYNA PRESS> 0.00000 -390.82095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.87888 257.43917 -663.31805 311.79130 DYNA PROP> 20.07345 -407.35342 263.79865 -1.47455 586.23142 DYNA INTERN> 74.53266 115.30883 0.00000 38.50233 30.72565 DYNA EXTERN> -173.61422 -470.86226 0.00000 -277.91104 0.00000 DYNA PRESS> 0.00000 -390.82095 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 -404.12503 226.48587 -630.61091 274.30295 DYNA PROP> 22.76990 -402.95413 234.59584 1.17090 -272.50268 DYNA INTERN> 83.34608 137.45605 0.00000 34.55536 33.18181 DYNA EXTERN> -165.67685 -477.38616 0.00000 -276.08721 0.00000 DYNA PRESS> 0.00000 181.66845 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 -405.15359 249.13225 -654.28584 301.73057 DYNA PROP> 20.53676 -402.79912 255.94235 2.35447 465.68441 DYNA INTERN> 76.82471 119.08652 0.00000 37.95973 36.60888 DYNA EXTERN> -162.74750 -484.88423 0.00000 -277.13395 0.00000 DYNA PRESS> 0.00000 -310.45627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.15359 249.13225 -654.28584 301.73057 DYNA PROP> 20.53676 -400.99655 255.94235 4.15704 465.68441 DYNA INTERN> 76.82471 119.08652 0.00000 37.95973 36.60888 DYNA EXTERN> -162.74750 -484.88423 0.00000 -277.13395 0.00000 DYNA PRESS> 0.00000 -310.45627 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 -405.21816 254.22020 -659.43836 307.89271 DYNA PROP> 21.16166 -402.92225 261.27184 2.29592 480.76836 DYNA INTERN> 84.28187 109.50019 0.00000 34.29427 38.56228 DYNA EXTERN> -164.95058 -482.52380 0.00000 -278.60259 0.00000 DYNA PRESS> 0.00000 -320.51224 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 -405.56308 253.25097 -658.81405 306.71886 DYNA PROP> 20.82631 -402.74854 259.75429 2.81454 434.65908 DYNA INTERN> 74.16577 108.04979 0.00000 31.65043 40.17926 DYNA EXTERN> -158.97822 -481.66809 0.00000 -272.21297 0.00000 DYNA PRESS> 0.00000 -289.77272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56308 253.25097 -658.81405 306.71886 DYNA PROP> 20.82631 -403.42771 259.75429 2.13537 434.65908 DYNA INTERN> 74.16577 108.04979 0.00000 31.65043 40.17926 DYNA EXTERN> -158.97822 -481.66809 0.00000 -272.21297 0.00000 DYNA PRESS> 0.00000 -289.77272 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 -405.64392 255.54914 -661.19306 309.50223 DYNA PROP> 20.17735 -402.78753 262.08279 2.85639 504.94446 DYNA INTERN> 77.45633 106.48187 0.00000 39.63176 30.01084 DYNA EXTERN> -161.42683 -479.30203 0.00000 -274.04501 0.00000 DYNA PRESS> 0.00000 -336.62964 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 -405.43346 263.84356 -669.27702 319.54782 DYNA PROP> 20.85281 -402.82693 270.62385 2.60653 325.11578 DYNA INTERN> 86.48160 88.70788 0.00000 31.04919 36.23927 DYNA EXTERN> -156.89314 -479.54943 0.00000 -275.31239 0.00000 DYNA PRESS> 0.00000 -216.74385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43346 263.84356 -669.27702 319.54782 DYNA PROP> 20.85281 -404.23063 270.62385 1.20283 325.11578 DYNA INTERN> 86.48160 88.70788 0.00000 31.04919 36.23927 DYNA EXTERN> -156.89314 -479.54943 0.00000 -275.31239 0.00000 DYNA PRESS> 0.00000 -216.74385 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 -405.09574 246.01340 -651.10914 297.95324 DYNA PROP> 21.99092 -402.75869 253.34317 2.33705 382.15166 DYNA INTERN> 80.39082 117.85756 0.00000 33.99714 30.69164 DYNA EXTERN> -166.46838 -471.86792 0.00000 -275.71001 0.00000 DYNA PRESS> 0.00000 -254.76778 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 -405.32708 245.61949 -650.94656 297.47617 DYNA PROP> 21.30865 -402.79041 252.68821 2.53667 40.01122 DYNA INTERN> 84.07670 114.20952 0.00000 32.14913 40.00367 DYNA EXTERN> -155.67629 -491.08843 0.00000 -274.62088 0.00000 DYNA PRESS> 0.00000 -26.67415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.12274 244.74447 -649.86721 296.41641 AVER PROP> 21.16718 -402.78707 251.75254 2.33567 258.65450 AVER INTERN> 81.29181 110.77961 0.00000 35.26337 37.36779 AVER EXTERN> -158.83186 -480.53985 0.00000 -275.19809 0.00000 AVER PRESS> 0.00000 -172.43634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 574.00000 0.39116 8.30983 8.57064 10.06425 FLUC PROP> 0.67087 0.07159 8.07108 0.41863 299.75667 FLUC INTERN> 6.30698 6.40892 0.00000 4.49326 4.26208 FLUC EXTERN> 5.93647 5.85344 0.00000 1.78756 0.00000 FLUC PRESS> 0.00000 199.83778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.48289113E-05 -6.48289113E-05 E AT STEP 0 : -402.75462 -402.75462 CORR. COEFFICIENT : -0.26142561 -0.26142561 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32708 245.61949 -650.94656 297.47617 DYNA PROP> 21.30865 -404.87290 252.68821 0.45418 40.01122 DYNA INTERN> 84.07670 114.20952 0.00000 32.14913 40.00367 DYNA EXTERN> -155.67629 -491.08843 0.00000 -274.62088 0.00000 DYNA PRESS> 0.00000 -26.67415 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 -405.08661 245.58866 -650.67527 297.43884 DYNA PROP> 21.58949 -402.78858 252.62347 2.29803 -33.08078 DYNA INTERN> 84.60281 112.30030 0.00000 41.28908 34.33008 DYNA EXTERN> -158.62271 -489.38738 0.00000 -275.18745 0.00000 DYNA PRESS> 0.00000 22.05385 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 -405.43748 248.76604 -654.20352 301.28705 DYNA PROP> 21.08188 -402.81584 255.74552 2.62164 -274.29834 DYNA INTERN> 83.42124 109.92290 0.00000 33.03782 36.13938 DYNA EXTERN> -159.47761 -480.98810 0.00000 -276.25915 0.00000 DYNA PRESS> 0.00000 182.86556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43748 248.76604 -654.20352 301.28705 DYNA PROP> 21.08188 -402.14071 255.74552 3.29677 -274.29834 DYNA INTERN> 83.42124 109.92290 0.00000 33.03782 36.13938 DYNA EXTERN> -159.47761 -480.98810 0.00000 -276.25915 0.00000 DYNA PRESS> 0.00000 182.86556 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 -404.98447 251.87897 -656.86344 305.05719 DYNA PROP> 21.79613 -402.71228 259.32485 2.27219 -146.56798 DYNA INTERN> 89.02527 111.30307 0.00000 24.46476 34.52346 DYNA EXTERN> -155.40454 -487.31771 0.00000 -273.45775 0.00000 DYNA PRESS> 0.00000 97.71199 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 -405.32544 248.12733 -653.45277 300.51348 DYNA PROP> 21.54130 -402.69667 255.29642 2.62877 487.65949 DYNA INTERN> 87.49009 112.01097 0.00000 30.98322 30.87188 DYNA EXTERN> -154.45736 -485.08714 0.00000 -275.26443 0.00000 DYNA PRESS> 0.00000 -325.10633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32544 248.12733 -653.45277 300.51348 DYNA PROP> 21.54130 -402.68354 255.29642 2.64191 487.65949 DYNA INTERN> 87.49009 112.01097 0.00000 30.98322 30.87188 DYNA EXTERN> -154.45736 -485.08714 0.00000 -275.26443 0.00000 DYNA PRESS> 0.00000 -325.10633 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 -405.71702 248.49711 -654.21413 300.96133 DYNA PROP> 20.02029 -402.71097 255.15042 3.00604 421.65933 DYNA INTERN> 71.93579 104.13862 0.00000 32.17179 45.43964 DYNA EXTERN> -163.69629 -468.75465 0.00000 -275.44901 0.00000 DYNA PRESS> 0.00000 -281.10622 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 -404.90108 234.78580 -639.68687 284.35520 DYNA PROP> 22.07650 -402.72907 242.37037 2.17201 288.56602 DYNA INTERN> 86.44024 112.87290 0.00000 37.61140 30.24802 DYNA EXTERN> -160.46868 -472.54056 0.00000 -273.85019 0.00000 DYNA PRESS> 0.00000 -192.37734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90108 234.78580 -639.68687 284.35520 DYNA PROP> 22.07650 -402.36100 242.37037 2.54008 288.56602 DYNA INTERN> 86.44024 112.87290 0.00000 37.61140 30.24802 DYNA EXTERN> -160.46868 -472.54056 0.00000 -273.85019 0.00000 DYNA PRESS> 0.00000 -192.37734 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 -405.33936 243.82513 -649.16449 295.30298 DYNA PROP> 21.59941 -402.81442 251.37386 2.52494 344.26753 DYNA INTERN> 90.54346 111.04067 0.00000 29.65529 36.47726 DYNA EXTERN> -158.31205 -487.01667 0.00000 -271.55246 0.00000 DYNA PRESS> 0.00000 -229.51168 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 -405.47577 229.80492 -635.28069 278.32274 DYNA PROP> 21.25749 -402.71155 237.15121 2.76421 280.15514 DYNA INTERN> 91.70399 109.43165 0.00000 37.94451 44.47335 DYNA EXTERN> -166.78967 -478.37355 0.00000 -273.67098 0.00000 DYNA PRESS> 0.00000 -186.77009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.47577 229.80492 -635.28069 278.32274 DYNA PROP> 21.25749 -404.39390 237.15121 1.08187 280.15514 DYNA INTERN> 91.70399 109.43165 0.00000 37.94451 44.47335 DYNA EXTERN> -166.78967 -478.37355 0.00000 -273.67098 0.00000 DYNA PRESS> 0.00000 -186.77009 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 -405.45636 258.92558 -664.38194 313.59153 DYNA PROP> 21.92832 -402.73523 266.09869 2.72113 431.74451 DYNA INTERN> 91.19156 97.84225 0.00000 38.14102 34.33287 DYNA EXTERN> -166.52399 -484.70394 0.00000 -274.66171 0.00000 DYNA PRESS> 0.00000 -287.82967 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 -405.06404 244.43809 -649.50213 296.04535 DYNA PROP> 21.22005 -402.58231 251.62821 2.48173 246.47244 DYNA INTERN> 81.59581 112.04679 0.00000 36.40049 39.12313 DYNA EXTERN> -160.21687 -484.91175 0.00000 -273.53973 0.00000 DYNA PRESS> 0.00000 -164.31496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.18868 245.46857 -650.65725 297.29339 AVER PROP> 21.50614 -402.74869 252.78673 2.43999 243.90613 AVER INTERN> 85.25068 110.48903 0.00000 33.28479 35.93807 AVER EXTERN> -160.61132 -480.54148 0.00000 -274.46702 0.00000 AVER PRESS> 0.00000 -162.60409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 576.00000 0.38926 9.03115 9.27676 10.93786 FLUC PROP> 0.63274 0.06788 8.78930 0.41900 235.00023 FLUC INTERN> 6.59930 6.81767 0.00000 4.06193 4.40625 FLUC EXTERN> 6.13581 7.38729 0.00000 1.67653 0.00000 FLUC PRESS> 0.00000 156.66682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.23950645E-05 5.23950645E-05 E AT STEP 0 : -402.77491 -402.77491 CORR. COEFFICIENT : 0.22283078 0.22283078 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06404 244.43809 -649.50213 296.04535 DYNA PROP> 21.22005 -402.38666 251.62821 2.67738 246.47244 DYNA INTERN> 81.59581 112.04679 0.00000 36.40049 39.12313 DYNA EXTERN> -160.21687 -484.91175 0.00000 -273.53973 0.00000 DYNA PRESS> 0.00000 -164.31496 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 -405.35362 258.20410 -663.55772 312.71772 DYNA PROP> 20.11812 -402.59139 265.00287 2.76223 -253.54618 DYNA INTERN> 76.91172 100.72816 0.00000 30.73690 37.17486 DYNA EXTERN> -154.11132 -485.49633 0.00000 -269.50170 0.00000 DYNA PRESS> 0.00000 169.03078 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 -404.88939 246.12276 -651.01215 298.08570 DYNA PROP> 21.65519 -402.77680 253.56339 2.11259 189.60038 DYNA INTERN> 86.48693 104.69009 0.00000 34.91083 35.46720 DYNA EXTERN> -165.04678 -469.03515 0.00000 -278.48525 0.00000 DYNA PRESS> 0.00000 -126.40025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88939 246.12276 -651.01215 298.08570 DYNA PROP> 21.65519 -402.95565 253.56339 1.93373 189.60038 DYNA INTERN> 86.48693 104.69009 0.00000 34.91083 35.46720 DYNA EXTERN> -165.04678 -469.03515 0.00000 -278.48525 0.00000 DYNA PRESS> 0.00000 -126.40025 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 -405.40970 260.09327 -665.50297 315.00574 DYNA PROP> 21.37978 -402.68102 267.39141 2.72869 709.03256 DYNA INTERN> 83.97352 102.04808 0.00000 39.49330 32.56259 DYNA EXTERN> -159.86447 -492.06025 0.00000 -271.65574 0.00000 DYNA PRESS> 0.00000 -472.68838 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 -404.49348 238.50087 -642.99435 288.85462 DYNA PROP> 23.31354 -402.68655 246.85741 1.80693 74.72031 DYNA INTERN> 91.07243 113.02605 0.00000 40.51418 29.85392 DYNA EXTERN> -173.12351 -471.49925 0.00000 -272.83817 0.00000 DYNA PRESS> 0.00000 -49.81354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.49348 238.50087 -642.99435 288.85462 DYNA PROP> 23.31354 -402.55397 246.85741 1.93952 74.72031 DYNA INTERN> 91.07243 113.02605 0.00000 40.51418 29.85392 DYNA EXTERN> -173.12351 -471.49925 0.00000 -272.83817 0.00000 DYNA PRESS> 0.00000 -49.81354 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 -405.87853 250.30653 -656.18506 303.15277 DYNA PROP> 21.18640 -402.48927 257.30167 3.38926 292.11298 DYNA INTERN> 79.10877 104.04716 0.00000 41.97798 29.64532 DYNA EXTERN> -157.00138 -481.67532 0.00000 -272.28759 0.00000 DYNA PRESS> 0.00000 -194.74198 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 -404.84022 250.51259 -655.35281 303.40234 DYNA PROP> 22.54591 -402.43500 258.20279 2.40522 149.28168 DYNA INTERN> 88.48643 96.35314 0.00000 35.79787 34.29028 DYNA EXTERN> -163.47879 -479.63209 0.00000 -267.16965 0.00000 DYNA PRESS> 0.00000 -99.52112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84022 250.51259 -655.35281 303.40234 DYNA PROP> 22.54591 -404.10238 258.20279 0.73784 149.28168 DYNA INTERN> 88.48643 96.35314 0.00000 35.79787 34.29028 DYNA EXTERN> -163.47879 -479.63209 0.00000 -267.16965 0.00000 DYNA PRESS> 0.00000 -99.52112 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 -405.34153 241.81524 -647.15676 292.86874 DYNA PROP> 21.46121 -402.40073 249.16037 2.94080 -171.09120 DYNA INTERN> 81.13240 114.29745 0.00000 37.71059 32.78274 DYNA EXTERN> -167.05011 -475.98134 0.00000 -270.04850 0.00000 DYNA PRESS> 0.00000 114.06080 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 -404.87372 236.72069 -641.59441 286.69860 DYNA PROP> 22.04948 -402.35976 244.51987 2.51396 303.50874 DYNA INTERN> 88.03476 116.57528 0.00000 43.86131 27.93856 DYNA EXTERN> -169.46800 -479.90053 0.00000 -268.63578 0.00000 DYNA PRESS> 0.00000 -202.33916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87372 236.72069 -641.59441 286.69860 DYNA PROP> 22.04948 -401.71105 244.51987 3.16267 303.50874 DYNA INTERN> 88.03476 116.57528 0.00000 43.86131 27.93856 DYNA EXTERN> -169.46800 -479.90053 0.00000 -268.63578 0.00000 DYNA PRESS> 0.00000 -202.33916 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 -405.15678 260.58430 -665.74108 315.60045 DYNA PROP> 22.15247 -402.40454 268.01061 2.75224 72.20217 DYNA INTERN> 87.15690 97.58585 0.00000 32.71726 37.90087 DYNA EXTERN> -167.49807 -482.52666 0.00000 -271.07723 0.00000 DYNA PRESS> 0.00000 -48.13478 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 -405.55285 244.72325 -650.27610 296.39071 DYNA PROP> 21.29344 -402.43897 251.81814 3.11388 150.22558 DYNA INTERN> 75.00066 109.08588 0.00000 41.22728 36.27241 DYNA EXTERN> -166.11065 -472.09946 0.00000 -273.65223 0.00000 DYNA PRESS> 0.00000 -100.15039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.04619 245.02696 -650.07316 296.75855 AVER PROP> 21.89533 -402.53285 252.56884 2.51335 248.80133 AVER INTERN> 85.72888 107.03037 0.00000 38.66180 34.62349 AVER EXTERN> -164.14479 -480.51913 0.00000 -271.45378 0.00000 AVER PRESS> 0.00000 -165.86755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 578.00000 0.40030 8.71630 8.97467 10.55654 FLUC PROP> 0.68369 0.10656 8.48060 0.43153 244.48280 FLUC INTERN> 6.41784 7.41549 0.00000 4.72345 4.06349 FLUC EXTERN> 6.08280 5.56623 0.00000 2.59439 0.00000 FLUC PRESS> 0.00000 162.98854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.47319208E-04 2.47319208E-04 E AT STEP 0 : -402.65663 -402.65663 CORR. COEFFICIENT : 0.66999777 0.66999777 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55285 244.72325 -650.27610 296.39071 DYNA PROP> 21.29344 -405.32514 251.81814 0.22771 150.22558 DYNA INTERN> 75.00066 109.08588 0.00000 41.22728 36.27241 DYNA EXTERN> -166.11065 -472.09946 0.00000 -273.65223 0.00000 DYNA PRESS> 0.00000 -100.15039 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 -404.73064 236.41198 -641.14262 286.32472 DYNA PROP> 22.49747 -402.36828 244.39132 2.36236 416.11325 DYNA INTERN> 82.80245 106.74127 0.00000 44.77474 34.06991 DYNA EXTERN> -155.12232 -484.32802 0.00000 -270.08065 0.00000 DYNA PRESS> 0.00000 -277.40884 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 -404.22904 234.00654 -638.23558 283.41143 DYNA PROP> 23.39628 -402.50031 242.67164 1.72873 720.74352 DYNA INTERN> 101.63527 103.92377 0.00000 41.47207 33.28972 DYNA EXTERN> -165.67319 -483.68496 0.00000 -269.19826 0.00000 DYNA PRESS> 0.00000 -480.49568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22904 234.00654 -638.23558 283.41143 DYNA PROP> 23.39628 -402.08946 242.67164 2.13958 720.74352 DYNA INTERN> 101.63527 103.92377 0.00000 41.47207 33.28972 DYNA EXTERN> -165.67319 -483.68496 0.00000 -269.19826 0.00000 DYNA PRESS> 0.00000 -480.49568 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 -405.46026 248.72230 -654.18256 301.23407 DYNA PROP> 22.06045 -402.41853 256.26378 3.04173 702.23571 DYNA INTERN> 89.51595 102.09959 0.00000 41.04962 29.78523 DYNA EXTERN> -172.30272 -468.54405 0.00000 -275.78616 0.00000 DYNA PRESS> 0.00000 -468.15714 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 -404.91868 246.15966 -651.07834 298.13039 DYNA PROP> 22.98281 -402.44278 254.23575 2.47590 -126.50138 DYNA INTERN> 89.59792 98.47360 0.00000 36.34260 40.56125 DYNA EXTERN> -162.20936 -485.58014 0.00000 -268.26421 0.00000 DYNA PRESS> 0.00000 84.33425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.91868 246.15966 -651.07834 298.13039 DYNA PROP> 22.98281 -402.75287 254.23575 2.16581 -126.50138 DYNA INTERN> 89.59792 98.47360 0.00000 36.34260 40.56125 DYNA EXTERN> -162.20936 -485.58014 0.00000 -268.26421 0.00000 DYNA PRESS> 0.00000 84.33425 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 -405.76371 255.55865 -661.32236 309.51375 DYNA PROP> 21.37987 -402.19519 262.47262 3.56851 307.60566 DYNA INTERN> 77.65367 107.09367 0.00000 43.91317 40.56728 DYNA EXTERN> -171.87467 -488.84704 0.00000 -269.82845 0.00000 DYNA PRESS> 0.00000 -205.07044 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 -404.87108 261.05418 -665.92526 316.16952 DYNA PROP> 23.00708 -402.33588 269.00600 2.53520 37.78428 DYNA INTERN> 82.08437 107.76555 0.00000 29.78574 32.06712 DYNA EXTERN> -154.26068 -502.02638 0.00000 -261.34098 0.00000 DYNA PRESS> 0.00000 -25.18952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87108 261.05418 -665.92526 316.16952 DYNA PROP> 23.00708 -402.98340 269.00600 1.88768 37.78428 DYNA INTERN> 82.08437 107.76555 0.00000 29.78574 32.06712 DYNA EXTERN> -154.26068 -502.02638 0.00000 -261.34098 0.00000 DYNA PRESS> 0.00000 -25.18952 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 -405.58371 253.87725 -659.46095 307.47736 DYNA PROP> 22.16618 -402.44658 261.31594 3.13713 705.58992 DYNA INTERN> 92.01600 97.34134 0.00000 45.64701 30.30243 DYNA EXTERN> -171.88507 -480.25388 0.00000 -272.62879 0.00000 DYNA PRESS> 0.00000 -470.39328 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 -405.48289 249.64654 -655.12942 302.35344 DYNA PROP> 22.34922 -402.45648 257.35000 3.02640 97.35564 DYNA INTERN> 83.07759 103.13290 0.00000 39.33524 32.95931 DYNA EXTERN> -150.69978 -492.81747 0.00000 -270.11720 0.00000 DYNA PRESS> 0.00000 -64.90376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99241 OLD TEMPERATURE - 302.3534 NEW TEMPERATURE - 297.7791 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7031626 VELOCITY : 2.03281519E-14 1.11829583E-14 -9.94208610E-04 ANGULAR MOMENTUM : 238.62611 -105.03570 -9.64626862E-10 KINETIC ENERGY : 1.73827245E-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> 289800 579.60000 -409.31496 245.81446 -655.12942 297.71231 DYNA PROP> 22.34922 -406.75073 253.51716 2.56423 96.95069 DYNA INTERN> 83.07759 103.13290 0.00000 39.33524 32.95931 DYNA EXTERN> -150.69978 -492.81747 0.00000 -270.11720 0.00000 DYNA PRESS> 0.00000 -64.63379 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 -408.75126 229.57931 -638.33057 278.04949 DYNA PROP> 23.28607 -406.53297 237.97203 2.21829 685.20236 DYNA INTERN> 98.01349 115.63154 0.00000 31.10416 33.38330 DYNA EXTERN> -161.17476 -479.18801 0.00000 -276.10030 0.00000 DYNA PRESS> 0.00000 -456.80158 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 -409.20477 240.11007 -649.31484 290.80357 DYNA PROP> 22.85382 -406.58151 248.33921 2.62327 675.50137 DYNA INTERN> 85.65271 116.15624 0.00000 34.80508 34.09367 DYNA EXTERN> -170.57629 -474.60524 0.00000 -274.84102 0.00000 DYNA PRESS> 0.00000 -450.33425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.81402 246.88037 -652.69440 299.00326 AVER PROP> 22.51657 -403.18740 254.76102 2.62662 270.02683 AVER INTERN> 87.65908 107.26732 0.00000 37.09649 34.89741 AVER EXTERN> -163.52719 -485.54870 0.00000 -270.53881 0.00000 AVER PRESS> 0.00000 -180.01788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 580.00000 1.73579 9.49962 9.91323 11.50523 FLUC PROP> 0.74170 1.65458 9.22357 0.50546 211.43080 FLUC INTERN> 6.95667 6.90039 0.00000 5.16249 4.13291 FLUC EXTERN> 6.60613 9.78041 0.00000 3.53003 0.00000 FLUC PRESS> 0.00000 140.95387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.98589706E-03 -3.98589706E-03 E AT STEP 0 : -401.19246 -401.19246 CORR. COEFFICIENT : -0.69541969 -0.69541969 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20477 240.11007 -649.31484 290.80357 DYNA PROP> 22.85382 -408.04678 248.33921 1.15799 675.50137 DYNA INTERN> 85.65271 116.15624 0.00000 34.80508 34.09367 DYNA EXTERN> -170.57629 -474.60524 0.00000 -274.84102 0.00000 DYNA PRESS> 0.00000 -450.33425 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 -409.06829 258.91975 -667.98803 313.58446 DYNA PROP> 22.87550 -406.52168 267.04136 2.54661 -185.89565 DYNA INTERN> 83.57117 107.95955 0.00000 27.39164 31.18981 DYNA EXTERN> -157.86454 -488.27579 0.00000 -271.95989 0.00000 DYNA PRESS> 0.00000 123.93043 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 -409.59871 239.28457 -648.88328 289.80379 DYNA PROP> 21.70727 -406.42143 246.75486 3.17728 724.40923 DYNA INTERN> 86.95079 112.51462 0.00000 33.47744 42.06744 DYNA EXTERN> -159.81617 -489.94044 0.00000 -274.13697 0.00000 DYNA PRESS> 0.00000 -482.93949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.59871 239.28457 -648.88328 289.80379 DYNA PROP> 21.70727 -409.38575 246.75486 0.21296 724.40923 DYNA INTERN> 86.95079 112.51462 0.00000 33.47744 42.06744 DYNA EXTERN> -159.81617 -489.94044 0.00000 -274.13697 0.00000 DYNA PRESS> 0.00000 -482.93949 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 -408.71429 234.43880 -643.15309 283.93495 DYNA PROP> 23.29353 -406.43597 242.72140 2.27832 481.06250 DYNA INTERN> 94.99988 119.00877 0.00000 33.66570 31.43352 DYNA EXTERN> -168.24608 -481.46477 0.00000 -272.55010 0.00000 DYNA PRESS> 0.00000 -320.70833 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 -408.85032 244.14578 -652.99610 295.69132 DYNA PROP> 23.26032 -406.30920 252.30639 2.54112 417.55958 DYNA INTERN> 95.78040 113.33369 0.00000 34.59608 33.16799 DYNA EXTERN> -169.23894 -489.53201 0.00000 -271.10330 0.00000 DYNA PRESS> 0.00000 -278.37305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85032 244.14578 -652.99610 295.69132 DYNA PROP> 23.26032 -408.25096 252.30639 0.59936 417.55958 DYNA INTERN> 95.78040 113.33369 0.00000 34.59608 33.16799 DYNA EXTERN> -169.23894 -489.53201 0.00000 -271.10330 0.00000 DYNA PRESS> 0.00000 -278.37305 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 -408.61461 231.97160 -640.58621 280.94686 DYNA PROP> 22.65392 -406.12589 240.05889 2.48872 70.77162 DYNA INTERN> 87.67123 118.64543 0.00000 32.22158 39.38562 DYNA EXTERN> -158.47700 -492.18956 0.00000 -267.84351 0.00000 DYNA PRESS> 0.00000 -47.18108 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 -408.65032 234.81243 -643.46275 284.38746 DYNA PROP> 22.52116 -406.13667 243.11739 2.51365 405.23863 DYNA INTERN> 92.37284 112.10445 0.00000 33.04453 34.91385 DYNA EXTERN> -163.50429 -483.55303 0.00000 -268.84110 0.00000 DYNA PRESS> 0.00000 -270.15908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.65032 234.81243 -643.46275 284.38746 DYNA PROP> 22.52116 -408.46090 243.11739 0.18942 405.23863 DYNA INTERN> 92.37284 112.10445 0.00000 33.04453 34.91385 DYNA EXTERN> -163.50429 -483.55303 0.00000 -268.84110 0.00000 DYNA PRESS> 0.00000 -270.15908 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 -408.32615 236.85636 -645.18251 286.86292 DYNA PROP> 23.16136 -406.14771 245.52678 2.17843 358.73387 DYNA INTERN> 87.34222 118.23370 0.00000 32.26424 37.32085 DYNA EXTERN> -153.62661 -496.64631 0.00000 -270.07061 0.00000 DYNA PRESS> 0.00000 -239.15592 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 -409.86932 256.04321 -665.91253 310.10061 DYNA PROP> 21.19810 -406.11120 263.07896 3.75812 387.17491 DYNA INTERN> 87.31786 106.36483 0.00000 28.89410 36.11707 DYNA EXTERN> -165.42130 -487.11377 0.00000 -272.07132 0.00000 DYNA PRESS> 0.00000 -258.11661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86932 256.04321 -665.91253 310.10061 DYNA PROP> 21.19810 -408.45006 263.07896 1.41926 387.17491 DYNA INTERN> 87.31786 106.36483 0.00000 28.89410 36.11707 DYNA EXTERN> -165.42130 -487.11377 0.00000 -272.07132 0.00000 DYNA PRESS> 0.00000 -258.11661 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 -409.20002 250.60503 -659.80505 303.51429 DYNA PROP> 22.67445 -406.24786 258.51698 2.95215 337.54822 DYNA INTERN> 83.36023 113.15562 0.00000 29.02377 36.21318 DYNA EXTERN> -169.30215 -481.16886 0.00000 -271.08684 0.00000 DYNA PRESS> 0.00000 -225.03215 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 -408.38941 235.17314 -643.56255 284.82432 DYNA PROP> 23.69583 -406.34670 243.96592 2.04272 415.28511 DYNA INTERN> 101.27323 107.07731 0.00000 27.93682 34.62782 DYNA EXTERN> -164.22350 -482.44640 0.00000 -267.80784 0.00000 DYNA PRESS> 0.00000 -276.85674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.95626 244.69873 -653.65499 296.36101 AVER PROP> 22.59007 -406.27423 252.74253 2.68204 232.20472 AVER INTERN> 89.41811 109.87085 0.00000 32.11523 35.44695 AVER EXTERN> -160.67991 -489.34428 0.00000 -270.48193 0.00000 AVER PRESS> 0.00000 -154.80314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 582.00000 0.38879 8.67207 8.88959 10.50297 FLUC PROP> 0.57450 0.16090 8.45187 0.38474 246.34419 FLUC INTERN> 6.48783 6.88359 0.00000 3.82131 4.40543 FLUC EXTERN> 5.45590 5.97203 0.00000 2.02437 0.00000 FLUC PRESS> 0.00000 164.22946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.86504239E-04 3.86504239E-04 E AT STEP 0 : -406.46767 -406.46767 CORR. COEFFICIENT : 0.69345415 0.69345415 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.38941 235.17314 -643.56255 284.82432 DYNA PROP> 23.69583 -403.35582 243.96592 5.03359 415.28511 DYNA INTERN> 101.27323 107.07731 0.00000 27.93682 34.62782 DYNA EXTERN> -164.22350 -482.44640 0.00000 -267.80784 0.00000 DYNA PRESS> 0.00000 -276.85674 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 -409.73573 257.57223 -667.30796 311.95245 DYNA PROP> 21.92952 -406.34254 264.94246 3.39320 531.76197 DYNA INTERN> 95.83415 97.40375 0.00000 27.42449 30.46444 DYNA EXTERN> -168.96175 -475.08340 0.00000 -274.38965 0.00000 DYNA PRESS> 0.00000 -354.50798 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 -409.21445 239.83762 -649.05207 290.47360 DYNA PROP> 22.09329 -406.17840 247.29913 3.03605 350.62825 DYNA INTERN> 80.79065 112.17702 0.00000 33.47205 38.53488 DYNA EXTERN> -160.35405 -482.47629 0.00000 -271.19631 0.00000 DYNA PRESS> 0.00000 -233.75217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.21445 239.83762 -649.05207 290.47360 DYNA PROP> 22.09329 -407.53479 247.29913 1.67966 350.62825 DYNA INTERN> 80.79065 112.17702 0.00000 33.47205 38.53488 DYNA EXTERN> -160.35405 -482.47629 0.00000 -271.19631 0.00000 DYNA PRESS> 0.00000 -233.75217 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 -409.38425 260.12900 -669.51325 315.04902 DYNA PROP> 20.67856 -406.28476 267.19698 3.09948 157.00958 DYNA INTERN> 77.18891 111.17895 0.00000 29.93474 27.85725 DYNA EXTERN> -170.21611 -473.55208 0.00000 -271.90491 0.00000 DYNA PRESS> 0.00000 -104.67305 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 -408.50156 237.19271 -645.69427 287.27029 DYNA PROP> 22.76410 -406.29419 245.04808 2.20736 67.92316 DYNA INTERN> 84.72646 118.96394 0.00000 28.70755 33.11470 DYNA EXTERN> -166.66674 -474.29355 0.00000 -270.24663 0.00000 DYNA PRESS> 0.00000 -45.28210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.50156 237.19271 -645.69427 287.27029 DYNA PROP> 22.76410 -404.90661 245.04808 3.59495 67.92316 DYNA INTERN> 84.72646 118.96394 0.00000 28.70755 33.11470 DYNA EXTERN> -166.66674 -474.29355 0.00000 -270.24663 0.00000 DYNA PRESS> 0.00000 -45.28210 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 -408.58186 235.05546 -643.63732 284.68180 DYNA PROP> 22.45861 -406.15022 242.80430 2.43163 776.44108 DYNA INTERN> 85.05015 111.80341 0.00000 27.77259 39.91615 DYNA EXTERN> -149.21688 -489.17301 0.00000 -269.78974 0.00000 DYNA PRESS> 0.00000 -517.62739 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 -409.05013 241.97629 -651.02642 293.06380 DYNA PROP> 20.60263 -406.14501 248.93125 2.90512 106.79273 DYNA INTERN> 71.41982 107.31037 0.00000 38.25319 37.51479 DYNA EXTERN> -162.08584 -474.85873 0.00000 -268.58001 0.00000 DYNA PRESS> 0.00000 -71.19515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05013 241.97629 -651.02642 293.06380 DYNA PROP> 20.60263 -407.01179 248.93125 2.03834 106.79273 DYNA INTERN> 71.41982 107.31037 0.00000 38.25319 37.51479 DYNA EXTERN> -162.08584 -474.85873 0.00000 -268.58001 0.00000 DYNA PRESS> 0.00000 -71.19515 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 -408.88573 241.56737 -650.45309 292.56854 DYNA PROP> 21.57459 -406.28808 248.93793 2.59765 78.81239 DYNA INTERN> 89.20348 99.32207 0.00000 39.18767 34.72873 DYNA EXTERN> -169.14677 -473.33326 0.00000 -270.41500 0.00000 DYNA PRESS> 0.00000 -52.54159 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 -408.91553 254.84255 -663.75808 308.64646 DYNA PROP> 21.07344 -406.06314 261.96085 2.85239 468.48998 DYNA INTERN> 82.90264 105.67112 0.00000 30.63717 36.81618 DYNA EXTERN> -171.22288 -480.90318 0.00000 -267.65914 0.00000 DYNA PRESS> 0.00000 -312.32665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.91553 254.84255 -663.75808 308.64646 DYNA PROP> 21.07344 -409.30832 261.96085 -0.39278 468.48998 DYNA INTERN> 82.90264 105.67112 0.00000 30.63717 36.81618 DYNA EXTERN> -171.22288 -480.90318 0.00000 -267.65914 0.00000 DYNA PRESS> 0.00000 -312.32665 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 -408.93338 253.42673 -662.36011 306.93173 DYNA PROP> 21.66990 -406.23029 260.81997 2.70309 424.90510 DYNA INTERN> 78.79515 109.50002 0.00000 33.22648 34.96172 DYNA EXTERN> -170.44970 -479.46049 0.00000 -268.93330 0.00000 DYNA PRESS> 0.00000 -283.27007 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 -409.55369 260.83770 -670.39139 315.90734 DYNA PROP> 20.53564 -406.30126 267.48463 3.25243 172.12054 DYNA INTERN> 71.31725 108.16267 0.00000 40.16226 33.47500 DYNA EXTERN> -170.36302 -483.04861 0.00000 -270.09695 0.00000 DYNA PRESS> 0.00000 -114.74702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.79002 244.85337 -653.64340 296.54831 AVER PROP> 22.09072 -406.24169 252.49598 2.54833 269.72743 AVER INTERN> 85.06050 107.65845 0.00000 33.55582 36.60035 AVER EXTERN> -162.87638 -483.28970 0.00000 -270.35243 0.00000 AVER PRESS> 0.00000 -179.81829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 584.00000 0.46868 8.73576 9.05296 10.58011 FLUC PROP> 0.81998 0.10728 8.45637 0.49106 263.36288 FLUC INTERN> 7.21367 6.77155 0.00000 4.52620 4.68872 FLUC EXTERN> 6.40413 6.41253 0.00000 2.39135 0.00000 FLUC PRESS> 0.00000 175.57525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90332107E-04 1.90332107E-04 E AT STEP 0 : -406.33696 -406.33696 CORR. COEFFICIENT : 0.51215318 0.51215318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.55369 260.83770 -670.39139 315.90734 DYNA PROP> 20.53564 -406.16436 267.48463 3.38933 172.12054 DYNA INTERN> 71.31725 108.16267 0.00000 40.16226 33.47500 DYNA EXTERN> -170.36302 -483.04861 0.00000 -270.09695 0.00000 DYNA PRESS> 0.00000 -114.74702 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 -409.18807 253.18137 -662.36944 306.63456 DYNA PROP> 21.05283 -406.44182 260.18601 2.74624 140.64670 DYNA INTERN> 81.66079 102.96430 0.00000 42.69702 34.99998 DYNA EXTERN> -159.12699 -493.59227 0.00000 -271.97227 0.00000 DYNA PRESS> 0.00000 -93.76447 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 -408.07625 231.43315 -639.50939 280.29472 DYNA PROP> 22.16938 -406.52912 239.31007 1.54712 491.80119 DYNA INTERN> 91.27514 114.29686 0.00000 36.83363 34.73505 DYNA EXTERN> -160.71562 -482.86825 0.00000 -273.06619 0.00000 DYNA PRESS> 0.00000 -327.86746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.07625 231.43315 -639.50939 280.29472 DYNA PROP> 22.16938 -404.32873 239.31007 3.74751 491.80119 DYNA INTERN> 91.27514 114.29686 0.00000 36.83363 34.73505 DYNA EXTERN> -160.71562 -482.86825 0.00000 -273.06619 0.00000 DYNA PRESS> 0.00000 -327.86746 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 -408.83120 243.46537 -652.29657 294.86726 DYNA PROP> 21.69042 -406.49102 250.59917 2.34018 200.05038 DYNA INTERN> 84.94247 95.63041 0.00000 37.98319 43.87542 DYNA EXTERN> -163.34250 -478.21446 0.00000 -273.17111 0.00000 DYNA PRESS> 0.00000 -133.36692 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 -407.94799 233.37557 -641.32355 282.64724 DYNA PROP> 22.85695 -406.34432 241.39651 1.60367 45.91320 DYNA INTERN> 90.25066 111.53651 0.00000 28.46241 43.10728 DYNA EXTERN> -161.60933 -486.70896 0.00000 -266.36211 0.00000 DYNA PRESS> 0.00000 -30.60880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94799 233.37557 -641.32355 282.64724 DYNA PROP> 22.85695 -406.61134 241.39651 1.33664 45.91320 DYNA INTERN> 90.25066 111.53651 0.00000 28.46241 43.10728 DYNA EXTERN> -161.60933 -486.70896 0.00000 -266.36211 0.00000 DYNA PRESS> 0.00000 -30.60880 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 -407.99981 244.94134 -652.94115 296.65485 DYNA PROP> 22.34754 -406.39268 252.84880 1.60713 221.17932 DYNA INTERN> 87.40847 109.44312 0.00000 31.74253 39.63026 DYNA EXTERN> -176.76881 -470.64554 0.00000 -273.75118 0.00000 DYNA PRESS> 0.00000 -147.45288 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 -408.74143 253.47760 -662.21904 306.99334 DYNA PROP> 20.88038 -406.17854 260.28984 2.56290 34.80056 DYNA INTERN> 79.94932 112.92342 0.00000 37.33294 35.66356 DYNA EXTERN> -172.47403 -484.19757 0.00000 -271.41667 0.00000 DYNA PRESS> 0.00000 -23.20038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.74143 253.47760 -662.21904 306.99334 DYNA PROP> 20.88038 -407.48134 260.28984 1.26009 34.80056 DYNA INTERN> 79.94932 112.92342 0.00000 37.33294 35.66356 DYNA EXTERN> -172.47403 -484.19757 0.00000 -271.41667 0.00000 DYNA PRESS> 0.00000 -23.20038 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 -407.79169 232.19409 -639.98578 281.21632 DYNA PROP> 22.02317 -406.20417 239.78178 1.58752 835.31599 DYNA INTERN> 87.23116 108.71805 0.00000 37.85805 45.44020 DYNA EXTERN> -163.69121 -488.65011 0.00000 -266.89193 0.00000 DYNA PRESS> 0.00000 -556.87732 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 -408.18365 224.84633 -633.02999 272.31726 DYNA PROP> 21.80225 -406.32936 232.39830 1.85430 52.06681 DYNA INTERN> 89.14141 109.99583 0.00000 36.08401 41.69833 DYNA EXTERN> -157.40456 -482.72393 0.00000 -269.82109 0.00000 DYNA PRESS> 0.00000 -34.71120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.18365 224.84633 -633.02999 272.31726 DYNA PROP> 21.80225 -405.74565 232.39830 2.43801 52.06681 DYNA INTERN> 89.14141 109.99583 0.00000 36.08401 41.69833 DYNA EXTERN> -157.40456 -482.72393 0.00000 -269.82109 0.00000 DYNA PRESS> 0.00000 -34.71120 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 -408.53752 244.62231 -653.15983 296.26847 DYNA PROP> 21.45748 -406.30600 251.85439 2.23152 714.94885 DYNA INTERN> 79.16460 101.40938 0.00000 41.49074 42.55040 DYNA EXTERN> -164.17265 -483.85356 0.00000 -269.74875 0.00000 DYNA PRESS> 0.00000 -476.63257 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 -409.30427 251.22823 -660.53251 304.26907 DYNA PROP> 20.73276 -406.34623 257.81751 2.95804 487.22122 DYNA INTERN> 75.35447 111.43972 0.00000 34.96285 33.39099 DYNA EXTERN> -167.62939 -476.76163 0.00000 -271.28952 0.00000 DYNA PRESS> 0.00000 -324.81415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.70462 243.60667 -652.31130 295.03840 AVER PROP> 21.35707 -406.32135 250.75564 2.38327 247.36113 AVER INTERN> 82.42107 108.53851 0.00000 37.50221 37.08749 AVER EXTERN> -161.83522 -485.17104 0.00000 -270.85431 0.00000 AVER PRESS> 0.00000 -164.90742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 586.00000 0.38287 8.33290 8.57269 10.09219 FLUC PROP> 0.62451 0.11786 8.11870 0.39638 259.29953 FLUC INTERN> 6.14981 6.61057 0.00000 4.32275 4.35118 FLUC EXTERN> 6.01483 6.05227 0.00000 2.11903 0.00000 FLUC PRESS> 0.00000 172.86635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54342196E-04 1.54342196E-04 E AT STEP 0 : -406.39860 -406.39860 CORR. COEFFICIENT : 0.37803383 0.37803383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.30427 251.22823 -660.53251 304.26907 DYNA PROP> 20.73276 -404.88234 257.81751 4.42194 487.22122 DYNA INTERN> 75.35447 111.43972 0.00000 34.96285 33.39099 DYNA EXTERN> -167.62939 -476.76163 0.00000 -271.28952 0.00000 DYNA PRESS> 0.00000 -324.81415 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 -408.80047 244.92954 -653.73001 296.64056 DYNA PROP> 21.99924 -406.37760 252.20509 2.42286 351.54104 DYNA INTERN> 83.29032 110.89763 0.00000 36.99034 30.64728 DYNA EXTERN> -155.48340 -492.06948 0.00000 -268.00269 0.00000 DYNA PRESS> 0.00000 -234.36069 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 -408.76094 251.24245 -660.00339 304.28629 DYNA PROP> 21.79677 -406.29621 258.41144 2.46472 221.14265 DYNA INTERN> 78.90469 103.94437 0.00000 36.40803 43.17413 DYNA EXTERN> -169.24459 -484.63350 0.00000 -268.55652 0.00000 DYNA PRESS> 0.00000 -147.42843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.76094 251.24245 -660.00339 304.28629 DYNA PROP> 21.79677 -405.77647 258.41144 2.98446 221.14265 DYNA INTERN> 78.90469 103.94437 0.00000 36.40803 43.17413 DYNA EXTERN> -169.24459 -484.63350 0.00000 -268.55652 0.00000 DYNA PRESS> 0.00000 -147.42843 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 -408.96641 248.07340 -657.03981 300.44817 DYNA PROP> 20.98408 -406.12039 254.84510 2.84601 -3.13346 DYNA INTERN> 86.16379 101.30138 0.00000 33.26939 31.92602 DYNA EXTERN> -153.60579 -487.87980 0.00000 -268.21480 0.00000 DYNA PRESS> 0.00000 2.08897 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 -408.60425 247.75951 -656.36376 300.06800 DYNA PROP> 21.21978 -406.29842 254.90622 2.30583 191.63580 DYNA INTERN> 81.47022 108.07615 0.00000 33.32128 39.20357 DYNA EXTERN> -159.09537 -489.58630 0.00000 -269.75331 0.00000 DYNA PRESS> 0.00000 -127.75720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.60425 247.75951 -656.36376 300.06800 DYNA PROP> 21.21978 -409.15127 254.90622 -0.54702 191.63580 DYNA INTERN> 81.47022 108.07615 0.00000 33.32128 39.20357 DYNA EXTERN> -159.09537 -489.58630 0.00000 -269.75331 0.00000 DYNA PRESS> 0.00000 -127.75720 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 -409.06838 243.95344 -653.02182 295.45838 DYNA PROP> 20.67205 -406.24669 250.78670 2.82169 -97.96534 DYNA INTERN> 86.31739 103.13364 0.00000 31.17876 37.23464 DYNA EXTERN> -150.92193 -490.10208 0.00000 -269.86225 0.00000 DYNA PRESS> 0.00000 65.31023 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 -408.45707 235.56744 -644.02451 285.30188 DYNA PROP> 22.03455 -406.38929 242.76743 2.06778 115.83183 DYNA INTERN> 79.82749 106.35080 0.00000 40.26781 42.12662 DYNA EXTERN> -161.53911 -479.86466 0.00000 -271.19346 0.00000 DYNA PRESS> 0.00000 -77.22122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45707 235.56744 -644.02451 285.30188 DYNA PROP> 22.03455 -404.93188 242.76743 3.52518 115.83183 DYNA INTERN> 79.82749 106.35080 0.00000 40.26781 42.12662 DYNA EXTERN> -161.53911 -479.86466 0.00000 -271.19346 0.00000 DYNA PRESS> 0.00000 -77.22122 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 -408.77014 250.48794 -659.25808 303.37248 DYNA PROP> 21.43022 -406.19207 257.54370 2.57806 731.61246 DYNA INTERN> 84.14060 116.01293 0.00000 33.70651 32.80717 DYNA EXTERN> -171.11543 -486.41499 0.00000 -268.39487 0.00000 DYNA PRESS> 0.00000 -487.74164 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 -408.16630 244.48586 -652.65216 296.10321 DYNA PROP> 21.44228 -406.07503 251.83701 2.09127 330.16440 DYNA INTERN> 85.14464 107.12464 0.00000 31.40816 35.70359 DYNA EXTERN> -165.33525 -481.30846 0.00000 -265.38948 0.00000 DYNA PRESS> 0.00000 -220.10960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.16630 244.48586 -652.65216 296.10321 DYNA PROP> 21.44228 -407.96090 251.83701 0.20539 330.16440 DYNA INTERN> 85.14464 107.12464 0.00000 31.40816 35.70359 DYNA EXTERN> -165.33525 -481.30846 0.00000 -265.38948 0.00000 DYNA PRESS> 0.00000 -220.10960 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 -408.44228 232.77558 -641.21786 281.92058 DYNA PROP> 21.63491 -406.29145 240.32412 2.15083 454.74236 DYNA INTERN> 74.43853 118.27141 0.00000 32.81720 46.74917 DYNA EXTERN> -148.04273 -495.33240 0.00000 -270.11904 0.00000 DYNA PRESS> 0.00000 -303.16158 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 -408.42105 242.71691 -651.13796 293.96078 DYNA PROP> 21.24440 -406.12621 250.02838 2.29484 157.34220 DYNA INTERN> 84.69919 103.60952 0.00000 38.82995 40.74598 DYNA EXTERN> -157.72261 -491.98123 0.00000 -269.31876 0.00000 DYNA PRESS> 0.00000 -104.89480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.65669 245.95305 -654.60974 297.88016 AVER PROP> 21.39445 -406.26533 253.13230 2.39135 252.43683 AVER INTERN> 81.69681 109.98755 0.00000 35.26138 36.89531 AVER EXTERN> -162.02142 -486.59472 0.00000 -269.83465 0.00000 AVER PRESS> 0.00000 -168.29122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 588.00000 0.43986 8.62448 8.88205 10.44533 FLUC PROP> 0.70443 0.12600 8.36819 0.46313 250.38714 FLUC INTERN> 6.40713 6.60686 0.00000 4.21250 4.06869 FLUC EXTERN> 6.66623 5.54322 0.00000 2.37054 0.00000 FLUC PRESS> 0.00000 166.92476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26479972E-04 2.26479972E-04 E AT STEP 0 : -406.37869 -406.37869 CORR. COEFFICIENT : 0.51887840 0.51887840 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.42105 242.71691 -651.13796 293.96078 DYNA PROP> 21.24440 -407.33700 250.02838 1.08405 157.34220 DYNA INTERN> 84.69919 103.60952 0.00000 38.82995 40.74598 DYNA EXTERN> -157.72261 -491.98123 0.00000 -269.31876 0.00000 DYNA PRESS> 0.00000 -104.89480 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 -408.75500 248.10476 -656.85976 300.48615 DYNA PROP> 20.85758 -406.14388 254.96141 2.61112 109.54407 DYNA INTERN> 79.16684 114.06782 0.00000 35.46928 35.73399 DYNA EXTERN> -169.34613 -482.27355 0.00000 -269.67801 0.00000 DYNA PRESS> 0.00000 -73.02938 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 -408.54628 241.52652 -650.07280 292.51907 DYNA PROP> 21.15010 -406.18556 248.66131 2.36072 -32.06551 DYNA INTERN> 73.98216 115.89676 0.00000 36.37310 35.33590 DYNA EXTERN> -158.27029 -483.43756 0.00000 -269.95286 0.00000 DYNA PRESS> 0.00000 21.37701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54628 241.52652 -650.07280 292.51907 DYNA PROP> 21.15010 -403.72073 248.66131 4.82555 -32.06551 DYNA INTERN> 73.98216 115.89676 0.00000 36.37310 35.33590 DYNA EXTERN> -158.27029 -483.43756 0.00000 -269.95286 0.00000 DYNA PRESS> 0.00000 21.37701 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 -409.30864 246.37510 -655.68374 298.39131 DYNA PROP> 19.96556 -406.21857 252.81900 3.09007 637.71328 DYNA INTERN> 75.25883 122.50682 0.00000 37.58801 30.97736 DYNA EXTERN> -167.61340 -480.99201 0.00000 -273.40936 0.00000 DYNA PRESS> 0.00000 -425.14219 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 -408.59361 245.08770 -653.68131 296.83211 DYNA PROP> 21.96378 -406.54236 252.47483 2.05125 571.73913 DYNA INTERN> 86.31928 106.44895 0.00000 37.34369 38.75716 DYNA EXTERN> -168.61914 -479.12497 0.00000 -274.80627 0.00000 DYNA PRESS> 0.00000 -381.15942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.59361 245.08770 -653.68131 296.83211 DYNA PROP> 21.96378 -407.12557 252.47483 1.46804 571.73913 DYNA INTERN> 86.31928 106.44895 0.00000 37.34369 38.75716 DYNA EXTERN> -168.61914 -479.12497 0.00000 -274.80627 0.00000 DYNA PRESS> 0.00000 -381.15942 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 -408.58717 242.25841 -650.84558 293.40548 DYNA PROP> 21.75920 -406.41167 249.53152 2.17551 207.12355 DYNA INTERN> 81.99608 102.53851 0.00000 35.35203 37.30564 DYNA EXTERN> -149.41182 -486.39468 0.00000 -272.23134 0.00000 DYNA PRESS> 0.00000 -138.08237 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 -409.17390 247.79488 -656.96878 300.11084 DYNA PROP> 20.77981 -406.46522 254.47282 2.70869 305.10713 DYNA INTERN> 83.15203 103.83538 0.00000 46.05254 35.04286 DYNA EXTERN> -170.62889 -479.80387 0.00000 -274.61882 0.00000 DYNA PRESS> 0.00000 -203.40475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17390 247.79488 -656.96878 300.11084 DYNA PROP> 20.77981 -409.31276 254.47282 -0.13885 305.10713 DYNA INTERN> 83.15203 103.83538 0.00000 46.05254 35.04286 DYNA EXTERN> -170.62889 -479.80387 0.00000 -274.61882 0.00000 DYNA PRESS> 0.00000 -203.40475 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 -408.93779 261.34764 -670.28543 316.52495 DYNA PROP> 21.00470 -406.32856 268.28742 2.60924 603.73751 DYNA INTERN> 73.60611 109.64121 0.00000 33.32474 36.93496 DYNA EXTERN> -161.17164 -490.61730 0.00000 -272.00352 0.00000 DYNA PRESS> 0.00000 -402.49167 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 -409.09170 241.87590 -650.96760 292.94221 DYNA PROP> 21.14793 -406.34135 248.85373 2.75035 462.71363 DYNA INTERN> 81.61104 115.52737 0.00000 35.49707 34.59403 DYNA EXTERN> -157.22419 -488.19995 0.00000 -272.77296 0.00000 DYNA PRESS> 0.00000 -308.47575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.09170 241.87590 -650.96760 292.94221 DYNA PROP> 21.14793 -411.15038 248.85373 -2.05868 462.71363 DYNA INTERN> 81.61104 115.52737 0.00000 35.49707 34.59403 DYNA EXTERN> -157.22419 -488.19995 0.00000 -272.77296 0.00000 DYNA PRESS> 0.00000 -308.47575 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 -408.37963 245.59987 -653.97951 297.45241 DYNA PROP> 21.30584 -406.07516 253.02665 2.30447 278.59841 DYNA INTERN> 74.68823 114.67491 0.00000 39.44530 33.93395 DYNA EXTERN> -162.68027 -486.72995 0.00000 -267.31168 0.00000 DYNA PRESS> 0.00000 -185.73227 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 -408.00255 247.71597 -655.71852 300.01527 DYNA PROP> 21.92264 -406.01694 255.46160 1.98562 -298.49085 DYNA INTERN> 76.33984 105.54585 0.00000 32.17994 36.80362 DYNA EXTERN> -154.97263 -488.96022 0.00000 -262.65491 0.00000 DYNA PRESS> 0.00000 198.99390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.64677 243.88634 -652.53311 295.37711 AVER PROP> 21.35748 -406.26239 251.03830 2.38438 254.56506 AVER INTERN> 81.02832 109.18365 0.00000 38.02665 35.19760 AVER EXTERN> -160.16841 -484.68223 0.00000 -271.11869 0.00000 AVER PRESS> 0.00000 -169.71004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 590.00000 0.44686 8.55768 8.82856 10.36443 FLUC PROP> 0.69219 0.17142 8.28897 0.46543 245.90103 FLUC INTERN> 6.41985 7.30474 0.00000 3.62890 3.79162 FLUC EXTERN> 7.09558 5.89891 0.00000 3.13474 0.00000 FLUC PRESS> 0.00000 163.93402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.54579785E-05 6.54579785E-05 E AT STEP 0 : -406.29515 -406.29515 CORR. COEFFICIENT : 0.11023042 0.11023042 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.00255 247.71597 -655.71852 300.01527 DYNA PROP> 21.92264 -404.73320 255.46160 3.26936 -298.49085 DYNA INTERN> 76.33984 105.54585 0.00000 32.17994 36.80362 DYNA EXTERN> -154.97263 -488.96022 0.00000 -262.65491 0.00000 DYNA PRESS> 0.00000 198.99390 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 -408.58008 237.64497 -646.22505 287.81802 DYNA PROP> 22.24354 -406.27742 245.31947 2.30266 269.66881 DYNA INTERN> 93.41175 112.40001 0.00000 34.85883 36.55325 DYNA EXTERN> -178.29385 -471.89653 0.00000 -273.25850 0.00000 DYNA PRESS> 0.00000 -179.77921 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 -409.07737 261.26941 -670.34677 316.43020 DYNA PROP> 20.74637 -406.25397 268.03751 2.82339 262.61853 DYNA INTERN> 77.50750 90.84857 0.00000 43.88039 41.74574 DYNA EXTERN> -164.34629 -487.50290 0.00000 -272.47977 0.00000 DYNA PRESS> 0.00000 -175.07902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07737 261.26941 -670.34677 316.43020 DYNA PROP> 20.74637 -407.07362 268.03751 2.00375 262.61853 DYNA INTERN> 77.50750 90.84857 0.00000 43.88039 41.74574 DYNA EXTERN> -164.34629 -487.50290 0.00000 -272.47977 0.00000 DYNA PRESS> 0.00000 -175.07902 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 -408.45061 241.25073 -649.70134 292.18506 DYNA PROP> 21.29934 -406.19497 248.38665 2.25564 173.27990 DYNA INTERN> 78.01375 113.92309 0.00000 39.18412 41.04923 DYNA EXTERN> -167.06637 -484.53644 0.00000 -270.26872 0.00000 DYNA PRESS> 0.00000 -115.51993 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 -408.45085 228.64182 -637.09267 276.91408 DYNA PROP> 21.04894 -406.32392 235.96742 2.12693 61.68025 DYNA INTERN> 73.52555 133.00332 0.00000 38.20834 40.98251 DYNA EXTERN> -174.95993 -477.47995 0.00000 -270.37251 0.00000 DYNA PRESS> 0.00000 -41.12017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45085 228.64182 -637.09267 276.91408 DYNA PROP> 21.04894 -405.27837 235.96742 3.17247 61.68025 DYNA INTERN> 73.52555 133.00332 0.00000 38.20834 40.98251 DYNA EXTERN> -174.95993 -477.47995 0.00000 -270.37251 0.00000 DYNA PRESS> 0.00000 -41.12017 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 -409.02820 241.19776 -650.22596 292.12090 DYNA PROP> 20.99036 -406.17645 248.08797 2.85175 18.75337 DYNA INTERN> 84.74015 100.31059 0.00000 31.07348 43.09813 DYNA EXTERN> -155.71124 -490.08962 0.00000 -263.64745 0.00000 DYNA PRESS> 0.00000 -12.50225 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 -408.68186 236.68955 -645.37141 286.66089 DYNA PROP> 21.62670 -406.47273 243.99150 2.20913 741.44191 DYNA INTERN> 86.33805 107.78792 0.00000 37.96121 41.15483 DYNA EXTERN> -163.09885 -483.80006 0.00000 -271.71452 0.00000 DYNA PRESS> 0.00000 -494.29461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.68186 236.68955 -645.37141 286.66089 DYNA PROP> 21.62670 -408.57546 243.99150 0.10640 741.44191 DYNA INTERN> 86.33805 107.78792 0.00000 37.96121 41.15483 DYNA EXTERN> -163.09885 -483.80006 0.00000 -271.71452 0.00000 DYNA PRESS> 0.00000 -494.29461 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 -408.47144 249.45878 -657.93023 302.12604 DYNA PROP> 22.02575 -406.39253 256.96856 2.07892 196.19048 DYNA INTERN> 94.31060 101.88707 0.00000 44.88188 31.14222 DYNA EXTERN> -171.20754 -487.55468 0.00000 -271.38977 0.00000 DYNA PRESS> 0.00000 -130.79366 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 -409.23080 256.98801 -666.21880 311.24488 DYNA PROP> 21.65081 -406.46528 264.04952 2.76552 524.15902 DYNA INTERN> 93.44864 113.08182 0.00000 28.10899 28.23489 DYNA EXTERN> -169.47289 -483.66983 0.00000 -275.95041 0.00000 DYNA PRESS> 0.00000 -349.43935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.23080 256.98801 -666.21880 311.24488 DYNA PROP> 21.65081 -406.85794 264.04952 2.37286 524.15902 DYNA INTERN> 93.44864 113.08182 0.00000 28.10899 28.23489 DYNA EXTERN> -169.47289 -483.66983 0.00000 -275.95041 0.00000 DYNA PRESS> 0.00000 -349.43935 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 -408.90675 253.27348 -662.18023 306.74612 DYNA PROP> 21.24005 -406.44132 260.62978 2.46542 260.26516 DYNA INTERN> 84.36205 102.15475 0.00000 30.68440 35.18916 DYNA EXTERN> -155.27147 -484.76537 0.00000 -274.53375 0.00000 DYNA PRESS> 0.00000 -173.51011 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 -408.87329 235.79973 -644.67302 285.58321 DYNA PROP> 21.87525 -406.39207 243.01392 2.48122 750.16362 DYNA INTERN> 92.68087 111.02777 0.00000 31.71582 32.73596 DYNA EXTERN> -153.65336 -487.49629 0.00000 -271.68379 0.00000 DYNA PRESS> 0.00000 -500.10908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.71926 245.58145 -654.30071 297.43011 AVER PROP> 21.39224 -406.31427 252.79615 2.40498 249.63998 AVER INTERN> 81.27729 108.34329 0.00000 37.32767 36.93323 AVER EXTERN> -160.92501 -486.58494 0.00000 -270.67225 0.00000 AVER PRESS> 0.00000 -166.42665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 592.00000 0.34630 8.69694 8.90196 10.53310 FLUC PROP> 0.49887 0.13094 8.53286 0.34395 250.70386 FLUC INTERN> 5.94345 7.10865 0.00000 6.47311 4.65342 FLUC EXTERN> 6.71498 5.40595 0.00000 3.16683 0.00000 FLUC PRESS> 0.00000 167.13591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.71438804E-04 -3.71438804E-04 E AT STEP 0 : -406.12837 -406.12837 CORR. COEFFICIENT : -0.81890485 -0.81890485 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.87329 235.79973 -644.67302 285.58321 DYNA PROP> 21.87525 -406.92852 243.01392 1.94477 750.16362 DYNA INTERN> 92.68087 111.02777 0.00000 31.71582 32.73596 DYNA EXTERN> -153.65336 -487.49629 0.00000 -271.68379 0.00000 DYNA PRESS> 0.00000 -500.10908 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 -408.86305 243.27877 -652.14181 294.64126 DYNA PROP> 21.23673 -406.27426 250.43723 2.58878 339.75973 DYNA INTERN> 87.65864 113.61085 0.00000 31.65637 31.07734 DYNA EXTERN> -165.36685 -480.82969 0.00000 -269.94848 0.00000 DYNA PRESS> 0.00000 -226.50649 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 -409.07364 253.78806 -662.86170 307.36934 DYNA PROP> 20.94209 -406.30321 260.71762 2.77044 210.05522 DYNA INTERN> 74.35099 102.57622 0.00000 27.03786 36.51190 DYNA EXTERN> -149.48836 -481.66983 0.00000 -272.18049 0.00000 DYNA PRESS> 0.00000 -140.03681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07364 253.78806 -662.86170 307.36934 DYNA PROP> 20.94209 -407.51638 260.71762 1.55726 210.05522 DYNA INTERN> 74.35099 102.57622 0.00000 27.03786 36.51190 DYNA EXTERN> -149.48836 -481.66983 0.00000 -272.18049 0.00000 DYNA PRESS> 0.00000 -140.03681 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 -408.63017 250.06344 -658.69361 302.85836 DYNA PROP> 21.07086 -406.35018 257.26047 2.27999 372.19620 DYNA INTERN> 82.78925 105.24749 0.00000 31.24594 44.59199 DYNA EXTERN> -164.99854 -482.56396 0.00000 -275.00578 0.00000 DYNA PRESS> 0.00000 -248.13080 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 -408.81323 241.77345 -650.58667 292.81813 DYNA PROP> 20.91706 -406.40679 248.84305 2.40644 355.77567 DYNA INTERN> 87.52140 93.09445 0.00000 52.48830 37.67619 DYNA EXTERN> -155.34101 -494.27576 0.00000 -271.75025 0.00000 DYNA PRESS> 0.00000 -237.18378 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> 296400 592.80000 -408.81323 241.77345 -650.58667 292.81813 DYNA PROP> 20.91706 -404.83070 248.84305 3.98253 355.77567 DYNA INTERN> 87.52140 93.09445 0.00000 52.48830 37.67619 DYNA EXTERN> -155.34101 -494.27576 0.00000 -271.75025 0.00000 DYNA PRESS> 0.00000 -237.18378 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 -408.51276 240.34868 -648.86144 291.09255 DYNA PROP> 21.76154 -406.45153 247.78022 2.06123 643.30367 DYNA INTERN> 80.79017 115.33834 0.00000 29.07818 40.00470 DYNA EXTERN> -158.33654 -481.03686 0.00000 -274.69944 0.00000 DYNA PRESS> 0.00000 -428.86912 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 -408.62153 239.82545 -648.44698 290.45886 DYNA PROP> 21.63734 -406.36880 247.19487 2.25273 214.41089 DYNA INTERN> 86.34230 119.26030 0.00000 34.64388 26.78893 DYNA EXTERN> -157.31337 -486.80575 0.00000 -271.36327 0.00000 DYNA PRESS> 0.00000 -142.94060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62153 239.82545 -648.44698 290.45886 DYNA PROP> 21.63734 -405.14943 247.19487 3.47210 214.41089 DYNA INTERN> 86.34230 119.26030 0.00000 34.64388 26.78893 DYNA EXTERN> -157.31337 -486.80575 0.00000 -271.36327 0.00000 DYNA PRESS> 0.00000 -142.94060 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 -408.49706 247.75842 -656.25548 300.06669 DYNA PROP> 21.81453 -406.41609 255.15789 2.08097 -385.56457 DYNA INTERN> 91.86602 105.56653 0.00000 29.82107 34.09129 DYNA EXTERN> -168.18668 -479.41529 0.00000 -269.99842 0.00000 DYNA PRESS> 0.00000 257.04305 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 -408.62178 242.92398 -651.54576 294.21156 DYNA PROP> 21.46560 -406.36269 250.23068 2.25909 659.79526 DYNA INTERN> 83.90429 108.98558 0.00000 32.66685 44.24000 DYNA EXTERN> -163.29757 -489.59693 0.00000 -268.44798 0.00000 DYNA PRESS> 0.00000 -439.86351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62178 242.92398 -651.54576 294.21156 DYNA PROP> 21.46560 -406.71009 250.23068 1.91170 659.79526 DYNA INTERN> 83.90429 108.98558 0.00000 32.66685 44.24000 DYNA EXTERN> -163.29757 -489.59693 0.00000 -268.44798 0.00000 DYNA PRESS> 0.00000 -439.86351 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 -408.71165 244.47575 -653.18741 296.09096 DYNA PROP> 21.60009 -406.28384 251.70360 2.42781 370.89729 DYNA INTERN> 81.21880 117.48128 0.00000 35.44706 33.79600 DYNA EXTERN> -169.67112 -478.91133 0.00000 -272.54811 0.00000 DYNA PRESS> 0.00000 -247.26486 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 -408.54451 242.37631 -650.92082 293.54827 DYNA PROP> 21.24348 -406.02435 249.43042 2.52016 536.32239 DYNA INTERN> 88.75516 104.30069 0.00000 33.30838 31.76310 DYNA EXTERN> -166.72707 -468.55269 0.00000 -273.76840 0.00000 DYNA PRESS> 0.00000 -357.54826 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 594.00000 -408.69900 245.15956 -653.85855 296.91913 AVER PROP> 21.41878 -406.30490 252.34088 2.39410 247.46525 AVER INTERN> 83.60167 107.81083 0.00000 34.82683 36.38014 AVER EXTERN> -160.45052 -484.72945 0.00000 -271.29804 0.00000 AVER PRESS> 0.00000 -164.97683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 594.00000 0.35357 8.19475 8.43093 9.92487 FLUC PROP> 0.59511 0.10015 7.96988 0.37042 306.06503 FLUC INTERN> 6.17270 6.72385 0.00000 5.48722 4.39987 FLUC EXTERN> 6.75691 6.37871 0.00000 2.37515 0.00000 FLUC PRESS> 0.00000 204.04335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15701287E-04 1.15701287E-04 E AT STEP 0 : -406.36281 -406.36281 CORR. COEFFICIENT : 0.33351451 0.33351451 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54451 242.37631 -650.92082 293.54827 DYNA PROP> 21.24348 -405.51946 249.43042 3.02505 536.32239 DYNA INTERN> 88.75516 104.30069 0.00000 33.30838 31.76310 DYNA EXTERN> -166.72707 -468.55269 0.00000 -273.76840 0.00000 DYNA PRESS> 0.00000 -357.54826 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 -408.30578 252.50756 -660.81334 305.81850 DYNA PROP> 21.90547 -406.08336 259.83319 2.22242 211.15474 DYNA INTERN> 78.70808 109.66793 0.00000 25.67002 34.18584 DYNA EXTERN> -159.39706 -477.88243 0.00000 -271.76573 0.00000 DYNA PRESS> 0.00000 -140.76983 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 -408.59029 240.12327 -648.71356 290.81956 DYNA PROP> 21.91000 -406.11012 247.27337 2.48017 555.26646 DYNA INTERN> 91.54043 97.71516 0.00000 36.56854 34.72160 DYNA EXTERN> -168.39296 -471.41866 0.00000 -269.44766 0.00000 DYNA PRESS> 0.00000 -370.17764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.59029 240.12327 -648.71356 290.81956 DYNA PROP> 21.91000 -406.82096 247.27337 1.76933 555.26646 DYNA INTERN> 91.54043 97.71516 0.00000 36.56854 34.72160 DYNA EXTERN> -168.39296 -471.41866 0.00000 -269.44766 0.00000 DYNA PRESS> 0.00000 -370.17764 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 -408.32458 229.02228 -637.34686 277.37486 DYNA PROP> 21.52420 -406.34605 236.46648 1.97853 363.36411 DYNA INTERN> 87.03074 112.22943 0.00000 37.70787 34.19827 DYNA EXTERN> -160.93538 -472.55258 0.00000 -275.02521 0.00000 DYNA PRESS> 0.00000 -242.24274 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 -407.75993 241.27854 -649.03847 292.21873 DYNA PROP> 22.42166 -406.37475 249.39090 1.38518 529.68879 DYNA INTERN> 89.52650 122.03546 0.00000 33.40642 28.95640 DYNA EXTERN> -163.74665 -479.84056 0.00000 -279.37604 0.00000 DYNA PRESS> 0.00000 -353.12586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.75993 241.27854 -649.03847 292.21873 DYNA PROP> 22.42166 -404.27121 249.39090 3.48872 529.68879 DYNA INTERN> 89.52650 122.03546 0.00000 33.40642 28.95640 DYNA EXTERN> -163.74665 -479.84056 0.00000 -279.37604 0.00000 DYNA PRESS> 0.00000 -353.12586 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 -408.72578 230.07805 -638.80383 278.65353 DYNA PROP> 21.54596 -406.37676 237.32815 2.34902 211.01806 DYNA INTERN> 78.52775 119.77596 0.00000 36.61986 36.27694 DYNA EXTERN> -145.85225 -487.11006 0.00000 -277.04203 0.00000 DYNA PRESS> 0.00000 -140.67871 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 -407.59129 224.12214 -631.71343 271.44018 DYNA PROP> 23.59771 -406.36357 232.52725 1.22772 774.75655 DYNA INTERN> 104.28842 118.65965 0.00000 34.35409 32.33890 DYNA EXTERN> -159.95888 -487.70293 0.00000 -273.69268 0.00000 DYNA PRESS> 0.00000 -516.50437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.59129 224.12214 -631.71343 271.44018 DYNA PROP> 23.59771 -403.84656 232.52725 3.74473 774.75655 DYNA INTERN> 104.28842 118.65965 0.00000 34.35409 32.33890 DYNA EXTERN> -159.95888 -487.70293 0.00000 -273.69268 0.00000 DYNA PRESS> 0.00000 -516.50437 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 -408.36304 243.35930 -651.72234 294.73879 DYNA PROP> 22.02361 -406.14178 250.89774 2.22126 129.19746 DYNA INTERN> 84.28372 98.07535 0.00000 30.03203 43.09752 DYNA EXTERN> -144.49502 -490.14931 0.00000 -272.56661 0.00000 DYNA PRESS> 0.00000 -86.13164 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 -408.80969 246.24016 -655.04985 298.22788 DYNA PROP> 21.83079 -406.27631 253.40527 2.53338 707.15800 DYNA INTERN> 87.90481 100.39398 0.00000 34.08921 32.25269 DYNA EXTERN> -147.38797 -489.02478 0.00000 -273.27779 0.00000 DYNA PRESS> 0.00000 -471.43867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.80969 246.24016 -655.04985 298.22788 DYNA PROP> 21.83079 -406.40890 253.40527 2.40079 707.15800 DYNA INTERN> 87.90481 100.39398 0.00000 34.08921 32.25269 DYNA EXTERN> -147.38797 -489.02478 0.00000 -273.27779 0.00000 DYNA PRESS> 0.00000 -471.43867 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 -408.92835 251.52347 -660.45182 304.62664 DYNA PROP> 20.82203 -406.24168 258.38386 2.68667 387.78544 DYNA INTERN> 85.42501 99.78110 0.00000 34.97328 37.69488 DYNA EXTERN> -155.66005 -493.70863 0.00000 -268.95741 0.00000 DYNA PRESS> 0.00000 -258.52363 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 -407.99380 233.75345 -641.74724 283.10490 DYNA PROP> 22.79290 -406.37661 241.62947 1.61719 45.34671 DYNA INTERN> 90.84474 104.09588 0.00000 35.26706 33.98899 DYNA EXTERN> -156.00699 -478.10664 0.00000 -271.83027 0.00000 DYNA PRESS> 0.00000 -30.23114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.62463 244.36698 -652.99161 295.95923 AVER PROP> 21.39514 -406.22389 251.57069 2.40074 252.37095 AVER INTERN> 82.25035 108.09271 0.00000 34.70476 35.47533 AVER EXTERN> -158.66109 -482.10568 0.00000 -272.74799 0.00000 AVER PRESS> 0.00000 -168.24730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 596.00000 0.43969 8.70865 8.99043 10.54727 FLUC PROP> 0.70711 0.12862 8.43319 0.46185 263.42047 FLUC INTERN> 6.29425 7.34123 0.00000 4.96499 4.15945 FLUC EXTERN> 6.97540 6.45433 0.00000 2.92155 0.00000 FLUC PRESS> 0.00000 175.61365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.25571832E-04 -2.25571832E-04 E AT STEP 0 : -406.11099 -406.11099 CORR. COEFFICIENT : -0.50627987 -0.50627987 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.99380 233.75345 -641.74724 283.10490 DYNA PROP> 22.79290 -404.81572 241.62947 3.17807 45.34671 DYNA INTERN> 90.84474 104.09588 0.00000 35.26706 33.98899 DYNA EXTERN> -156.00699 -478.10664 0.00000 -271.83027 0.00000 DYNA PRESS> 0.00000 -30.23114 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 -408.54584 250.87579 -659.42163 303.84222 DYNA PROP> 21.16558 -406.20105 257.87171 2.34479 227.94640 DYNA INTERN> 82.10074 109.34691 0.00000 43.95117 31.22306 DYNA EXTERN> -170.24450 -486.48956 0.00000 -269.30944 0.00000 DYNA PRESS> 0.00000 -151.96426 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 -408.35841 264.36626 -672.72467 320.18087 DYNA PROP> 20.62379 -405.88528 271.21269 2.47313 -97.07832 DYNA INTERN> 81.53565 103.32239 0.00000 33.02824 30.97325 DYNA EXTERN> -160.80247 -492.26251 0.00000 -268.51923 0.00000 DYNA PRESS> 0.00000 64.71888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.35841 264.36626 -672.72467 320.18087 DYNA PROP> 20.62379 -403.51757 271.21269 4.84084 -97.07832 DYNA INTERN> 81.53565 103.32239 0.00000 33.02824 30.97325 DYNA EXTERN> -160.80247 -492.26251 0.00000 -268.51923 0.00000 DYNA PRESS> 0.00000 64.71888 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 -408.32902 246.02183 -654.35084 297.96345 DYNA PROP> 21.05540 -405.85388 253.00737 2.47514 443.93230 DYNA INTERN> 73.38339 107.60097 0.00000 45.02983 41.43479 DYNA EXTERN> -165.86928 -482.16865 0.00000 -273.76189 0.00000 DYNA PRESS> 0.00000 -295.95487 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 -408.97510 247.76655 -656.74165 300.07654 DYNA PROP> 20.51449 -406.12972 254.31882 2.84537 146.15134 DYNA INTERN> 84.34146 111.97406 0.00000 37.96833 28.50854 DYNA EXTERN> -159.07551 -487.40857 0.00000 -273.04997 0.00000 DYNA PRESS> 0.00000 -97.43423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.97510 247.76655 -656.74165 300.07654 DYNA PROP> 20.51449 -406.80217 254.31882 2.17293 146.15134 DYNA INTERN> 84.34146 111.97406 0.00000 37.96833 28.50854 DYNA EXTERN> -159.07551 -487.40857 0.00000 -273.04997 0.00000 DYNA PRESS> 0.00000 -97.43423 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 -407.53430 240.43036 -647.96466 291.19148 DYNA PROP> 21.94622 -406.23062 248.11894 1.30368 288.18716 DYNA INTERN> 83.99308 111.02962 0.00000 34.82643 36.89859 DYNA EXTERN> -158.67846 -485.41485 0.00000 -270.61906 0.00000 DYNA PRESS> 0.00000 -192.12478 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 -407.90451 232.25988 -640.16439 281.29600 DYNA PROP> 21.06196 -406.07775 239.62974 1.82676 462.20040 DYNA INTERN> 85.07768 112.85448 0.00000 41.26029 28.94108 DYNA EXTERN> -157.90711 -481.02551 0.00000 -269.36530 0.00000 DYNA PRESS> 0.00000 -308.13360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.90451 232.25988 -640.16439 281.29600 DYNA PROP> 21.06196 -404.85709 239.62974 3.04742 462.20040 DYNA INTERN> 85.07768 112.85448 0.00000 41.26029 28.94108 DYNA EXTERN> -157.90711 -481.02551 0.00000 -269.36530 0.00000 DYNA PRESS> 0.00000 -308.13360 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 -409.12330 245.85476 -654.97806 297.76111 DYNA PROP> 19.66903 -406.15967 251.91349 2.96363 9.90528 DYNA INTERN> 67.88116 104.72524 0.00000 44.88511 36.46909 DYNA EXTERN> -163.99963 -470.00440 0.00000 -274.93463 0.00000 DYNA PRESS> 0.00000 -6.60352 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 -408.88805 247.89982 -656.78787 300.23794 DYNA PROP> 19.94849 -406.18909 254.36563 2.69896 -198.31446 DYNA INTERN> 77.83349 105.51418 0.00000 41.07953 34.30046 DYNA EXTERN> -170.55062 -470.49841 0.00000 -274.46649 0.00000 DYNA PRESS> 0.00000 132.20964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03520 OLD TEMPERATURE - 300.2379 NEW TEMPERATURE - 321.7493 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7003399 VELOCITY : -1.39235681E-14 3.17371848E-14 3.79564403E-03 ANGULAR MOMENTUM : 148.41480 -256.91748 7.77136482E-10 KINETIC ENERGY : 2.53357498E-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> 298800 597.60000 -391.22561 265.56226 -656.78787 321.62938 DYNA PROP> 19.94849 -389.07068 272.03523 2.15492 -195.57574 DYNA INTERN> 77.83349 105.51418 0.00000 41.07953 34.30046 DYNA EXTERN> -170.55062 -470.49841 0.00000 -274.46649 0.00000 DYNA PRESS> 0.00000 130.38383 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 -390.52969 265.37146 -655.90115 321.39830 DYNA PROP> 21.10337 -387.99022 272.48041 2.53947 628.06855 DYNA INTERN> 85.08708 103.65200 0.00000 36.37965 35.61532 DYNA EXTERN> -165.78568 -480.09575 0.00000 -270.75378 0.00000 DYNA PRESS> 0.00000 -418.71237 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 -390.55107 251.20430 -641.75538 304.24009 DYNA PROP> 20.44172 -387.86722 258.22697 2.68386 -7.73469 DYNA INTERN> 76.21877 111.92729 0.00000 39.30689 37.34127 DYNA EXTERN> -159.59126 -477.83963 0.00000 -269.11871 0.00000 DYNA PRESS> 0.00000 5.15646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.81743 245.17081 -649.98825 296.93277 AVER PROP> 21.04723 -402.48856 252.15762 2.32887 259.43102 AVER INTERN> 80.83353 109.32331 0.00000 38.52889 34.93855 AVER EXTERN> -159.33461 -482.64779 0.00000 -271.63013 0.00000 AVER PRESS> 0.00000 -172.95401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 598.00000 7.20875 9.95675 9.56871 12.05888 FLUC PROP> 0.65874 7.23377 9.80362 0.41434 260.87044 FLUC INTERN> 6.09423 5.94545 0.00000 3.60962 4.24218 FLUC EXTERN> 6.38808 5.71942 0.00000 2.30474 0.00000 FLUC PRESS> 0.00000 173.91363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72833352E-02 1.72833352E-02 E AT STEP 0 : -411.13887 -411.13887 CORR. COEFFICIENT : 0.68971861 0.68971861 VELOCITIES HAVE BEEN SCALED - 0.97467 OLD TEMPERATURE - 304.2401 NEW TEMPERATURE - 289.0201 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7102053 VELOCITY : -2.59496502E-15 -4.42237494E-16 -1.93427916E-03 ANGULAR MOMENTUM : 23.107092 -8.0603393 -3.64725405E-11 KINETIC ENERGY : 6.57962459E-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> 299000 598.00000 -403.12495 238.63043 -641.75538 289.01154 DYNA PROP> 20.44172 -400.78290 245.65097 2.34205 -9.06740 DYNA INTERN> 76.21877 111.92729 0.00000 39.30689 37.34127 DYNA EXTERN> -159.59126 -477.83963 0.00000 -269.11871 0.00000 DYNA PRESS> 0.00000 6.04493 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 -402.46591 240.82937 -643.29528 291.67474 DYNA PROP> 22.14024 -400.84818 248.56514 1.61772 89.74044 DYNA INTERN> 83.77026 120.25045 0.00000 38.58125 29.75241 DYNA EXTERN> -162.54854 -482.24444 0.00000 -270.85667 0.00000 DYNA PRESS> 0.00000 -59.82696 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 -403.29077 236.81205 -640.10282 286.80925 DYNA PROP> 21.02619 -400.85986 243.60574 2.43091 57.06730 DYNA INTERN> 80.17825 108.50158 0.00000 38.86114 37.06585 DYNA EXTERN> -150.55257 -480.30086 0.00000 -273.85620 0.00000 DYNA PRESS> 0.00000 -38.04487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.29077 236.81205 -640.10282 286.80925 DYNA PROP> 21.02619 -401.64000 243.60574 1.65077 57.06730 DYNA INTERN> 80.17825 108.50158 0.00000 38.86114 37.06585 DYNA EXTERN> -150.55257 -480.30086 0.00000 -273.85620 0.00000 DYNA PRESS> 0.00000 -38.04487 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 -403.17116 250.77215 -653.94331 303.71670 DYNA PROP> 21.25525 -400.87991 257.64890 2.29125 462.03308 DYNA INTERN> 87.23904 109.27818 0.00000 38.88061 30.41120 DYNA EXTERN> -160.13971 -488.91855 0.00000 -270.69409 0.00000 DYNA PRESS> 0.00000 -308.02205 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 -403.17133 236.96574 -640.13706 286.99539 DYNA PROP> 21.00478 -400.93085 243.83662 2.24048 -86.91200 DYNA INTERN> 82.89912 116.43107 0.00000 37.27061 32.07008 DYNA EXTERN> -158.75171 -474.89219 0.00000 -275.16405 0.00000 DYNA PRESS> 0.00000 57.94134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.17133 236.96574 -640.13706 286.99539 DYNA PROP> 21.00478 -401.66529 243.83662 1.50603 -86.91200 DYNA INTERN> 82.89912 116.43107 0.00000 37.27061 32.07008 DYNA EXTERN> -158.75171 -474.89219 0.00000 -275.16405 0.00000 DYNA PRESS> 0.00000 57.94134 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 -402.61502 238.89800 -641.51302 289.33560 DYNA PROP> 21.50772 -401.00570 246.40050 1.60932 226.10842 DYNA INTERN> 82.04035 116.82742 0.00000 33.12104 35.52934 DYNA EXTERN> -155.46267 -481.19205 0.00000 -272.37646 0.00000 DYNA PRESS> 0.00000 -150.73895 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 -402.91458 234.55844 -637.47302 284.07985 DYNA PROP> 21.71777 -400.86955 241.77963 2.04503 -10.32881 DYNA INTERN> 80.94773 131.36800 0.00000 28.52603 38.34032 DYNA EXTERN> -160.33578 -483.25311 0.00000 -273.06623 0.00000 DYNA PRESS> 0.00000 6.88587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.91458 234.55844 -637.47302 284.07985 DYNA PROP> 21.71777 -399.94157 241.77963 2.97301 -10.32881 DYNA INTERN> 80.94773 131.36800 0.00000 28.52603 38.34032 DYNA EXTERN> -160.33578 -483.25311 0.00000 -273.06623 0.00000 DYNA PRESS> 0.00000 6.88587 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 -403.21034 248.62873 -651.83906 301.12074 DYNA PROP> 21.82776 -401.05072 256.07695 2.15962 259.82031 DYNA INTERN> 77.13521 109.67578 0.00000 35.36613 32.93664 DYNA EXTERN> -160.21370 -472.92667 0.00000 -273.81245 0.00000 DYNA PRESS> 0.00000 -173.21354 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 -404.22040 262.37891 -666.59931 317.77395 DYNA PROP> 19.85956 -401.06509 268.66914 3.15531 109.60547 DYNA INTERN> 66.64906 112.91881 0.00000 36.62264 29.30548 DYNA EXTERN> -157.49535 -479.28969 0.00000 -275.31027 0.00000 DYNA PRESS> 0.00000 -73.07031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22040 262.37891 -666.59931 317.77395 DYNA PROP> 19.85956 -403.24358 268.66914 0.97682 109.60547 DYNA INTERN> 66.64906 112.91881 0.00000 36.62264 29.30548 DYNA EXTERN> -157.49535 -479.28969 0.00000 -275.31027 0.00000 DYNA PRESS> 0.00000 -73.07031 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 -403.16028 249.29537 -652.45565 301.92812 DYNA PROP> 21.30746 -400.93649 256.52896 2.22379 388.14150 DYNA INTERN> 81.84706 112.60896 0.00000 26.86558 37.56034 DYNA EXTERN> -156.67464 -481.71582 0.00000 -272.94714 0.00000 DYNA PRESS> 0.00000 -258.76100 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 -403.43329 245.20015 -648.63343 296.96830 DYNA PROP> 20.98034 -400.97627 252.10381 2.45702 752.26089 DYNA INTERN> 87.38238 101.52964 0.00000 36.38944 40.60937 DYNA EXTERN> -154.65755 -488.01621 0.00000 -271.87051 0.00000 DYNA PRESS> 0.00000 -501.50726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.26400 246.45671 -649.72071 298.49015 AVER PROP> 21.03033 -400.93517 253.44085 2.32884 255.17459 AVER INTERN> 80.92389 111.22297 0.00000 35.11987 35.57716 AVER EXTERN> -159.16178 -479.94325 0.00000 -273.45957 0.00000 AVER PRESS> 0.00000 -170.11639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 600.00000 0.39093 8.18618 8.45661 9.91450 FLUC PROP> 0.65576 0.08879 7.91507 0.41185 274.10163 FLUC INTERN> 6.55062 6.82519 0.00000 4.24089 4.25830 FLUC EXTERN> 6.61514 6.52187 0.00000 2.16007 0.00000 FLUC PRESS> 0.00000 182.73442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.47262317E-04 -1.47262317E-04 E AT STEP 0 : -400.86146 -400.86146 CORR. COEFFICIENT : -0.47877708 -0.47877708 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43329 245.20015 -648.63343 296.96830 DYNA PROP> 20.98034 -399.86369 252.10381 3.56960 752.26089 DYNA INTERN> 87.38238 101.52964 0.00000 36.38944 40.60937 DYNA EXTERN> -154.65755 -488.01621 0.00000 -271.87051 0.00000 DYNA PRESS> 0.00000 -501.50726 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 -403.37754 246.99164 -650.36918 299.13802 DYNA PROP> 20.99650 -401.06945 254.16512 2.30808 285.91993 DYNA INTERN> 78.82128 106.39374 0.00000 40.55936 37.01144 DYNA EXTERN> -160.22443 -476.93513 0.00000 -275.99545 0.00000 DYNA PRESS> 0.00000 -190.61329 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 -403.20936 232.92441 -636.13377 282.10083 DYNA PROP> 21.95706 -401.01449 240.51410 2.19487 588.36012 DYNA INTERN> 84.26479 123.62911 0.00000 41.05549 37.44937 DYNA EXTERN> -161.65552 -487.85650 0.00000 -273.02052 0.00000 DYNA PRESS> 0.00000 -392.24008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.20936 232.92441 -636.13377 282.10083 DYNA PROP> 21.95706 -399.70908 240.51410 3.50028 588.36012 DYNA INTERN> 84.26479 123.62911 0.00000 41.05549 37.44937 DYNA EXTERN> -161.65552 -487.85650 0.00000 -273.02052 0.00000 DYNA PRESS> 0.00000 -392.24008 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 -403.30127 243.01208 -646.31336 294.31828 DYNA PROP> 21.23244 -400.84975 250.07683 2.45152 239.79994 DYNA INTERN> 77.83379 111.02484 0.00000 31.97522 40.99463 DYNA EXTERN> -154.83211 -482.58521 0.00000 -270.72452 0.00000 DYNA PRESS> 0.00000 -159.86662 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 -403.99003 266.31288 -670.30291 322.53848 DYNA PROP> 20.07298 -400.61856 272.68269 3.37148 342.37301 DYNA INTERN> 79.18950 110.24508 0.00000 29.27174 31.77350 DYNA EXTERN> -159.23652 -494.78375 0.00000 -266.76246 0.00000 DYNA PRESS> 0.00000 -228.24867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.99003 266.31288 -670.30291 322.53848 DYNA PROP> 20.07298 -400.84540 272.68269 3.14463 342.37301 DYNA INTERN> 79.18950 110.24508 0.00000 29.27174 31.77350 DYNA EXTERN> -159.23652 -494.78375 0.00000 -266.76246 0.00000 DYNA PRESS> 0.00000 -228.24867 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 -403.28183 238.08771 -641.36954 288.35424 DYNA PROP> 21.19935 -401.02246 245.39243 2.25937 55.01427 DYNA INTERN> 73.72877 124.20393 0.00000 34.35263 38.73921 DYNA EXTERN> -154.94516 -487.28550 0.00000 -270.16341 0.00000 DYNA PRESS> 0.00000 -36.67618 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 -403.37445 246.05987 -649.43432 298.00953 DYNA PROP> 21.73327 -401.02654 253.32784 2.34790 322.21952 DYNA INTERN> 87.62348 110.78618 0.00000 29.50322 37.05877 DYNA EXTERN> -156.45068 -484.38321 0.00000 -273.57207 0.00000 DYNA PRESS> 0.00000 -214.81301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99199 OLD TEMPERATURE - 298.0095 NEW TEMPERATURE - 293.2531 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6587748 VELOCITY : -4.30785406E-15 6.85742739E-15 1.61316718E-03 ANGULAR MOMENTUM : 163.92854 -81.058813 -2.16652123E-10 KINETIC ENERGY : 4.57637458E-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> 300600 601.20000 -407.33246 242.10186 -649.43432 293.21588 DYNA PROP> 21.73327 -404.90969 249.36888 2.42277 321.77343 DYNA INTERN> 87.62348 110.78618 0.00000 29.50322 37.05877 DYNA EXTERN> -156.45068 -484.38321 0.00000 -273.57207 0.00000 DYNA PRESS> 0.00000 -214.51562 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 -407.09861 241.45038 -648.54899 292.42686 DYNA PROP> 21.76794 -404.86023 248.70511 2.23838 230.34395 DYNA INTERN> 90.24579 106.32504 0.00000 36.33816 38.68851 DYNA EXTERN> -167.98636 -478.17714 0.00000 -273.98298 0.00000 DYNA PRESS> 0.00000 -153.56263 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 -407.64456 256.97385 -664.61841 311.22773 DYNA PROP> 20.96474 -404.90925 263.94746 2.73532 488.14029 DYNA INTERN> 87.16998 96.71160 0.00000 32.49818 33.33199 DYNA EXTERN> -155.88778 -485.34787 0.00000 -273.09452 0.00000 DYNA PRESS> 0.00000 -325.42686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.64456 256.97385 -664.61841 311.22773 DYNA PROP> 20.96474 -405.59757 263.94746 2.04699 488.14029 DYNA INTERN> 87.16998 96.71160 0.00000 32.49818 33.33199 DYNA EXTERN> -155.88778 -485.34787 0.00000 -273.09452 0.00000 DYNA PRESS> 0.00000 -325.42686 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 -407.20763 230.42107 -637.62871 279.06897 DYNA PROP> 21.16709 -404.89607 237.70933 2.31156 124.02855 DYNA INTERN> 74.27444 119.00089 0.00000 34.78985 41.82160 DYNA EXTERN> -149.80208 -485.57965 0.00000 -272.13374 0.00000 DYNA PRESS> 0.00000 -82.68570 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 -407.48371 246.40256 -653.88627 298.42457 DYNA PROP> 20.97714 -404.82787 253.42631 2.65584 269.18243 DYNA INTERN> 77.76197 114.29000 0.00000 33.62776 35.64548 DYNA EXTERN> -168.41339 -474.62046 0.00000 -272.17761 0.00000 DYNA PRESS> 0.00000 -179.45495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.93692 246.69533 -651.63225 298.77915 AVER PROP> 21.39412 -402.53395 253.90470 2.40297 246.54121 AVER INTERN> 82.33896 110.49892 0.00000 34.40540 35.71888 AVER EXTERN> -158.53439 -484.03297 0.00000 -272.02706 0.00000 AVER PRESS> 0.00000 -164.36080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 602.00000 1.98358 9.28959 9.41270 11.25086 FLUC PROP> 0.62815 1.94082 9.03804 0.43937 256.42881 FLUC INTERN> 6.17999 7.12248 0.00000 3.33811 4.12205 FLUC EXTERN> 6.48540 6.19395 0.00000 2.53314 0.00000 FLUC PRESS> 0.00000 170.95254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.63428759E-03 -5.63428759E-03 E AT STEP 0 : -399.71398 -399.71398 CORR. COEFFICIENT : -0.83803577 -0.83803577 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.48371 246.40256 -653.88627 298.42457 DYNA PROP> 20.97714 -404.27777 253.42631 3.20594 269.18243 DYNA INTERN> 77.76197 114.29000 0.00000 33.62776 35.64548 DYNA EXTERN> -168.41339 -474.62046 0.00000 -272.17761 0.00000 DYNA PRESS> 0.00000 -179.45495 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 -407.00458 248.34156 -655.34614 300.77294 DYNA PROP> 22.12795 -404.92109 255.75619 2.08348 54.90655 DYNA INTERN> 87.91230 97.14800 0.00000 38.66482 34.50415 DYNA EXTERN> -160.21074 -482.17863 0.00000 -271.18604 0.00000 DYNA PRESS> 0.00000 -36.60437 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 -407.51859 252.54177 -660.06036 305.85993 DYNA PROP> 21.15767 -404.89127 259.45073 2.62732 81.65156 DYNA INTERN> 77.92036 103.89710 0.00000 34.00871 39.05515 DYNA EXTERN> -152.50855 -490.88229 0.00000 -271.55084 0.00000 DYNA PRESS> 0.00000 -54.43437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.51859 252.54177 -660.06036 305.85993 DYNA PROP> 21.15767 -405.12278 259.45073 2.39581 81.65156 DYNA INTERN> 77.92036 103.89710 0.00000 34.00871 39.05515 DYNA EXTERN> -152.50855 -490.88229 0.00000 -271.55084 0.00000 DYNA PRESS> 0.00000 -54.43437 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 -407.60637 244.46810 -652.07447 296.08170 DYNA PROP> 20.55106 -404.75133 251.23331 2.85504 320.84953 DYNA INTERN> 73.95983 122.07235 0.00000 34.94361 35.35906 DYNA EXTERN> -161.50531 -486.31681 0.00000 -270.58720 0.00000 DYNA PRESS> 0.00000 -213.89969 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 -407.65828 258.69182 -666.35010 313.30841 DYNA PROP> 20.12054 -404.78569 265.27873 2.87259 460.81606 DYNA INTERN> 81.11571 111.72560 0.00000 31.29638 26.04950 DYNA EXTERN> -161.53490 -484.90098 0.00000 -270.10142 0.00000 DYNA PRESS> 0.00000 -307.21071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65828 258.69182 -666.35010 313.30841 DYNA PROP> 20.12054 -404.18817 265.27873 3.47011 460.81606 DYNA INTERN> 81.11571 111.72560 0.00000 31.29638 26.04950 DYNA EXTERN> -161.53490 -484.90098 0.00000 -270.10142 0.00000 DYNA PRESS> 0.00000 -307.21071 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 -406.71480 241.09264 -647.80744 291.99359 DYNA PROP> 22.88052 -404.91346 248.69843 1.80134 399.54207 DYNA INTERN> 94.24838 106.55601 0.00000 33.04869 35.29567 DYNA EXTERN> -162.29037 -484.81983 0.00000 -269.84598 0.00000 DYNA PRESS> 0.00000 -266.36138 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 -408.14528 255.96861 -664.11389 310.01026 DYNA PROP> 20.10719 -404.72216 262.21281 3.42312 269.32818 DYNA INTERN> 72.60435 102.01873 0.00000 34.08148 38.90727 DYNA EXTERN> -166.54581 -474.97990 0.00000 -270.20001 0.00000 DYNA PRESS> 0.00000 -179.55212 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.14528 255.96861 -664.11389 310.01026 DYNA PROP> 20.10719 -405.43041 262.21281 2.71487 269.32818 DYNA INTERN> 72.60435 102.01873 0.00000 34.08148 38.90727 DYNA EXTERN> -166.54581 -474.97990 0.00000 -270.20001 0.00000 DYNA PRESS> 0.00000 -179.55212 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 -407.49643 243.24567 -650.74209 294.60117 DYNA PROP> 21.53869 -405.01407 250.17887 2.48236 391.71676 DYNA INTERN> 85.61409 94.87008 0.00000 39.52339 43.82507 DYNA EXTERN> -159.02516 -483.72859 0.00000 -271.82097 0.00000 DYNA PRESS> 0.00000 -261.14450 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 -407.50274 245.45329 -652.95603 297.27488 DYNA PROP> 20.88877 -405.02025 252.26595 2.48249 100.93263 DYNA INTERN> 80.04161 107.44985 0.00000 31.63754 34.78839 DYNA EXTERN> -152.33359 -480.48377 0.00000 -274.05606 0.00000 DYNA PRESS> 0.00000 -67.28842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.50274 245.45329 -652.95603 297.27488 DYNA PROP> 20.88877 -406.16365 252.26595 1.33909 100.93263 DYNA INTERN> 80.04161 107.44985 0.00000 31.63754 34.78839 DYNA EXTERN> -152.33359 -480.48377 0.00000 -274.05606 0.00000 DYNA PRESS> 0.00000 -67.28842 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 -407.31974 236.38250 -643.70224 286.28902 DYNA PROP> 21.20137 -404.95333 243.28018 2.36640 1034.85728 DYNA INTERN> 84.95356 112.68441 0.00000 44.00615 36.40977 DYNA EXTERN> -170.19489 -477.19458 0.00000 -274.36666 0.00000 DYNA PRESS> 0.00000 -689.90485 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 -407.35024 249.47896 -656.82920 302.15048 DYNA PROP> 21.27516 -404.95029 256.39465 2.39994 510.96968 DYNA INTERN> 73.59598 102.26693 0.00000 39.77250 32.24377 DYNA EXTERN> -153.28886 -481.96384 0.00000 -269.45570 0.00000 DYNA PRESS> 0.00000 -340.64645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.24885 244.26181 -651.51066 295.83185 AVER PROP> 21.38109 -404.88184 251.36581 2.36701 250.50863 AVER INTERN> 82.34812 108.94972 0.00000 35.14391 36.57315 AVER EXTERN> -159.34466 -484.10102 0.00000 -271.07988 0.00000 AVER PRESS> 0.00000 -167.00576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 604.00000 0.39672 9.18279 9.42007 11.12152 FLUC PROP> 0.66089 0.09526 8.95271 0.42570 233.54312 FLUC INTERN> 6.31680 6.74808 0.00000 3.50902 4.50834 FLUC EXTERN> 5.66193 5.10697 0.00000 1.62333 0.00000 FLUC PRESS> 0.00000 155.69542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.37100031E-04 -1.37100031E-04 E AT STEP 0 : -404.81322 -404.81322 CORR. COEFFICIENT : -0.41548235 -0.41548235 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.35024 249.47896 -656.82920 302.15048 DYNA PROP> 21.27516 -407.12662 256.39465 0.22362 510.96968 DYNA INTERN> 73.59598 102.26693 0.00000 39.77250 32.24377 DYNA EXTERN> -153.28886 -481.96384 0.00000 -269.45570 0.00000 DYNA PRESS> 0.00000 -340.64645 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 -407.41651 239.69835 -647.11486 290.30493 DYNA PROP> 21.11227 -404.87284 246.65346 2.54367 300.89260 DYNA INTERN> 76.32968 117.98918 0.00000 31.96631 36.94837 DYNA EXTERN> -151.79056 -482.91606 0.00000 -275.64177 0.00000 DYNA PRESS> 0.00000 -200.59507 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 -407.29973 236.76239 -644.06212 286.74911 DYNA PROP> 21.28290 -404.87386 243.89281 2.42587 286.73711 DYNA INTERN> 82.40274 110.76153 0.00000 32.02200 40.09984 DYNA EXTERN> -161.45121 -476.90204 0.00000 -270.99496 0.00000 DYNA PRESS> 0.00000 -191.15807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03607 OLD TEMPERATURE - 286.7491 NEW TEMPERATURE - 307.8104 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7260905 VELOCITY : 4.21467168E-16 -8.00408829E-15 -4.58336280E-03 ANGULAR MOMENTUM : 56.329973 -38.347416 -4.51395577E-11 KINETIC ENERGY : 3.69429251E-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> 302200 604.40000 -389.95046 254.11166 -644.06212 307.76126 DYNA PROP> 21.28290 -387.57331 261.24724 2.37715 288.92074 DYNA INTERN> 82.40274 110.76153 0.00000 32.02200 40.09984 DYNA EXTERN> -161.45121 -476.90204 0.00000 -270.99496 0.00000 DYNA PRESS> 0.00000 -192.61382 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 -388.32993 230.19173 -618.52166 278.79121 DYNA PROP> 23.39997 -386.93033 238.57536 1.39961 553.06882 DYNA INTERN> 91.56362 126.92395 0.00000 35.67359 35.60915 DYNA EXTERN> -160.42258 -481.48190 0.00000 -266.38750 0.00000 DYNA PRESS> 0.00000 -368.71255 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 -389.18983 253.88242 -643.07225 307.48362 DYNA PROP> 21.82669 -386.91999 261.27093 2.26984 -176.34987 DYNA INTERN> 80.31207 117.97506 0.00000 33.49951 37.05097 DYNA EXTERN> -160.38413 -487.15539 0.00000 -264.37034 0.00000 DYNA PRESS> 0.00000 117.56658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97440 OLD TEMPERATURE - 307.4836 NEW TEMPERATURE - 291.9441 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7135753 VELOCITY : 3.95242264E-15 -5.44245680E-15 3.49957090E-03 ANGULAR MOMENTUM : 11.046977 6.3174167 1.59468014E-11 KINETIC ENERGY : 2.15373568E-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> 302400 604.80000 -402.04216 241.03009 -643.07225 291.91783 DYNA PROP> 21.82669 -399.58289 248.41479 2.45927 -177.83785 DYNA INTERN> 80.31207 117.97506 0.00000 33.49951 37.05097 DYNA EXTERN> -160.38413 -487.15539 0.00000 -264.37034 0.00000 DYNA PRESS> 0.00000 118.55857 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 -402.58426 248.50622 -651.09048 300.97237 DYNA PROP> 21.14873 -400.08373 255.56724 2.50053 382.06588 DYNA INTERN> 76.43231 102.61319 0.00000 38.76044 35.70451 DYNA EXTERN> -150.77430 -485.84348 0.00000 -267.98317 0.00000 DYNA PRESS> 0.00000 -254.71059 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 -403.14114 247.99161 -651.13275 300.34911 DYNA PROP> 20.71515 -400.18583 254.66825 2.95531 18.14382 DYNA INTERN> 80.87361 105.06329 0.00000 39.14617 36.64174 DYNA EXTERN> -159.78570 -483.50127 0.00000 -269.57060 0.00000 DYNA PRESS> 0.00000 -12.09588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14114 247.99161 -651.13275 300.34911 DYNA PROP> 20.71515 -401.61202 254.66825 1.52912 18.14382 DYNA INTERN> 80.87361 105.06329 0.00000 39.14617 36.64174 DYNA EXTERN> -159.78570 -483.50127 0.00000 -269.57060 0.00000 DYNA PRESS> 0.00000 -12.09588 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 -402.73112 245.51742 -648.24853 297.35255 DYNA PROP> 21.99685 -400.33846 252.76617 2.39266 130.34178 DYNA INTERN> 77.89122 106.74291 0.00000 42.57555 38.48986 DYNA EXTERN> -169.56436 -476.03761 0.00000 -268.34611 0.00000 DYNA PRESS> 0.00000 -86.89452 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 -403.24574 259.80681 -663.05254 314.65880 DYNA PROP> 21.29778 -400.28769 266.67247 2.95804 41.03589 DYNA INTERN> 82.29517 108.82983 0.00000 36.00604 25.44825 DYNA EXTERN> -162.14208 -482.99277 0.00000 -270.49698 0.00000 DYNA PRESS> 0.00000 -27.35726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24574 259.80681 -663.05254 314.65880 DYNA PROP> 21.29778 -400.40311 266.67247 2.84263 41.03589 DYNA INTERN> 82.29517 108.82983 0.00000 36.00604 25.44825 DYNA EXTERN> -162.14208 -482.99277 0.00000 -270.49698 0.00000 DYNA PRESS> 0.00000 -27.35726 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 -402.25414 249.94499 -652.19913 302.71490 DYNA PROP> 22.82665 -400.25962 257.71042 1.99452 370.67704 DYNA INTERN> 87.07035 102.37544 0.00000 35.44930 34.50365 DYNA EXTERN> -164.15758 -478.08347 0.00000 -269.35682 0.00000 DYNA PRESS> 0.00000 -247.11803 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 -402.77195 249.68390 -652.45585 302.39869 DYNA PROP> 21.61425 -400.25114 256.94331 2.52081 632.67314 DYNA INTERN> 88.46058 99.70864 0.00000 30.76407 37.09975 DYNA EXTERN> -165.31412 -469.90327 0.00000 -273.27150 0.00000 DYNA PRESS> 0.00000 -421.78209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.90868 247.57059 -648.47927 299.83920 AVER PROP> 21.68241 -398.49723 254.80591 2.41146 255.48443 AVER INTERN> 84.39105 108.99746 0.00000 34.60525 35.54569 AVER EXTERN> -160.23746 -482.20747 0.00000 -269.57377 0.00000 AVER PRESS> 0.00000 -170.32296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 606.00000 6.05372 10.05446 9.60507 12.17722 FLUC PROP> 0.71315 6.06291 9.86541 0.46780 243.51594 FLUC INTERN> 6.67067 6.85237 0.00000 3.32981 4.20894 FLUC EXTERN> 6.24629 6.43644 0.00000 2.67936 0.00000 FLUC PRESS> 0.00000 162.34396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.00190274E-03 -2.00190274E-03 E AT STEP 0 : -397.49528 -397.49528 CORR. COEFFICIENT : -9.53171091E-02 -9.53171091E-02 VELOCITIES HAVE BEEN SCALED - 0.99324 OLD TEMPERATURE - 302.3987 NEW TEMPERATURE - 298.3258 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6524054 VELOCITY : -1.21768405E-15 4.58162463E-15 2.88818337E-03 ANGULAR MOMENTUM : -11.295365 60.420117 -2.88117378E-10 KINETIC ENERGY : 1.46693995E-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> 303000 606.00000 -406.15298 246.30287 -652.45585 298.30383 DYNA PROP> 21.61425 -403.73282 253.56165 2.42016 632.31543 DYNA INTERN> 88.46058 99.70864 0.00000 30.76407 37.09975 DYNA EXTERN> -165.31412 -469.90327 0.00000 -273.27150 0.00000 DYNA PRESS> 0.00000 -421.54362 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 -406.15887 240.29885 -646.45772 291.03221 DYNA PROP> 21.58622 -403.61700 247.58101 2.54186 67.51823 DYNA INTERN> 93.62069 101.18173 0.00000 41.59865 35.99279 DYNA EXTERN> -166.61951 -482.71282 0.00000 -269.51924 0.00000 DYNA PRESS> 0.00000 -45.01215 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 -406.55357 251.63335 -658.18692 304.75972 DYNA PROP> 21.41326 -403.59739 258.63894 2.95617 293.50094 DYNA INTERN> 80.36611 102.27349 0.00000 44.40065 27.89800 DYNA EXTERN> -165.87794 -476.94290 0.00000 -270.30432 0.00000 DYNA PRESS> 0.00000 -195.66729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55357 251.63335 -658.18692 304.75972 DYNA PROP> 21.41326 -405.04186 258.63894 1.51171 293.50094 DYNA INTERN> 80.36611 102.27349 0.00000 44.40065 27.89800 DYNA EXTERN> -165.87794 -476.94290 0.00000 -270.30432 0.00000 DYNA PRESS> 0.00000 -195.66729 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 -405.62195 242.24876 -647.87071 293.39380 DYNA PROP> 22.11842 -403.60951 250.24812 2.01244 412.86729 DYNA INTERN> 80.60679 116.90225 0.00000 35.14074 34.57750 DYNA EXTERN> -162.93316 -483.18250 0.00000 -268.98232 0.00000 DYNA PRESS> 0.00000 -275.24486 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 -405.53587 247.20276 -652.73863 299.39371 DYNA PROP> 22.40938 -403.52122 255.23653 2.01465 357.70721 DYNA INTERN> 89.87704 108.64428 0.00000 29.20131 35.52349 DYNA EXTERN> -161.75872 -487.49001 0.00000 -266.73601 0.00000 DYNA PRESS> 0.00000 -238.47148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.53587 247.20276 -652.73863 299.39371 DYNA PROP> 22.40938 -401.91834 255.23653 3.61753 357.70721 DYNA INTERN> 89.87704 108.64428 0.00000 29.20131 35.52349 DYNA EXTERN> -161.75872 -487.49001 0.00000 -266.73601 0.00000 DYNA PRESS> 0.00000 -238.47148 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 -405.67620 237.24733 -642.92354 287.33643 DYNA PROP> 22.76449 -403.71838 245.37066 1.95782 -84.89058 DYNA INTERN> 85.39751 99.65544 0.00000 35.24994 41.44586 DYNA EXTERN> -150.73224 -482.06848 0.00000 -271.87156 0.00000 DYNA PRESS> 0.00000 56.59372 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 -406.30043 255.11156 -661.41199 308.97227 DYNA PROP> 21.57367 -403.53731 262.40144 2.76312 912.23553 DYNA INTERN> 91.10715 109.75972 0.00000 37.83089 33.89279 DYNA EXTERN> -178.74030 -480.41847 0.00000 -274.84378 0.00000 DYNA PRESS> 0.00000 -608.15702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30043 255.11156 -661.41199 308.97227 DYNA PROP> 21.57367 -404.15758 262.40144 2.14285 912.23553 DYNA INTERN> 91.10715 109.75972 0.00000 37.83089 33.89279 DYNA EXTERN> -178.74030 -480.41847 0.00000 -274.84378 0.00000 DYNA PRESS> 0.00000 -608.15702 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 -406.14167 247.60923 -653.75090 299.88600 DYNA PROP> 21.55514 -403.42467 255.03979 2.71700 435.55614 DYNA INTERN> 99.57334 93.37981 0.00000 43.05134 33.90013 DYNA EXTERN> -166.54072 -488.09403 0.00000 -269.02077 0.00000 DYNA PRESS> 0.00000 -290.37076 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 -406.79568 260.87691 -667.67259 315.95483 DYNA PROP> 21.00291 -403.44916 267.77494 3.34652 488.98695 DYNA INTERN> 77.56099 110.28623 0.00000 35.58385 34.04814 DYNA EXTERN> -163.19165 -497.06127 0.00000 -264.89887 0.00000 DYNA PRESS> 0.00000 -325.99130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79568 260.87691 -667.67259 315.95483 DYNA PROP> 21.00291 -406.30305 267.77494 0.49263 488.98695 DYNA INTERN> 77.56099 110.28623 0.00000 35.58385 34.04814 DYNA EXTERN> -163.19165 -497.06127 0.00000 -264.89887 0.00000 DYNA PRESS> 0.00000 -325.99130 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 -405.12546 241.10716 -646.23262 292.01117 DYNA PROP> 23.47038 -403.66642 249.54072 1.45904 497.55488 DYNA INTERN> 91.78803 113.51086 0.00000 36.36062 33.26736 DYNA EXTERN> -160.20482 -491.59672 0.00000 -269.35795 0.00000 DYNA PRESS> 0.00000 -331.70325 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 -406.35038 260.31752 -666.66790 315.27734 DYNA PROP> 20.69209 -403.32706 267.16901 3.02333 146.49076 DYNA INTERN> 75.46982 105.28419 0.00000 36.67412 35.70806 DYNA EXTERN> -165.57668 -485.05841 0.00000 -269.16901 0.00000 DYNA PRESS> 0.00000 -97.66051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.07383 245.63473 -651.70856 297.49463 AVER PROP> 21.93275 -403.57171 253.13769 2.50212 256.41985 AVER INTERN> 84.90471 107.27227 0.00000 36.77009 35.13835 AVER EXTERN> -161.62043 -484.73186 0.00000 -269.44169 0.00000 AVER PRESS> 0.00000 -170.94656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 608.00000 0.37721 8.57983 8.81876 10.39125 FLUC PROP> 0.62347 0.09974 8.37413 0.40183 309.81913 FLUC INTERN> 6.70387 6.94826 0.00000 5.06656 3.91459 FLUC EXTERN> 6.97740 7.47988 0.00000 2.51061 0.00000 FLUC PRESS> 0.00000 206.54609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.88604579E-04 1.88604579E-04 E AT STEP 0 : -403.66611 -403.66611 CORR. COEFFICIENT : 0.54586770 0.54586770 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.35038 260.31752 -666.66790 315.27734 DYNA PROP> 20.69209 -403.97955 267.16901 2.37083 146.49076 DYNA INTERN> 75.46982 105.28419 0.00000 36.67412 35.70806 DYNA EXTERN> -165.57668 -485.05841 0.00000 -269.16901 0.00000 DYNA PRESS> 0.00000 -97.66051 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 -405.92056 253.35905 -659.27960 306.84975 DYNA PROP> 21.43802 -403.45059 260.65978 2.46997 -80.06221 DYNA INTERN> 79.30235 101.01813 0.00000 35.38168 30.41977 DYNA EXTERN> -146.17767 -494.04284 0.00000 -265.18103 0.00000 DYNA PRESS> 0.00000 53.37481 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 -406.09189 253.62681 -659.71870 307.17404 DYNA PROP> 21.19292 -403.47844 260.83527 2.61345 635.97434 DYNA INTERN> 81.87137 109.16594 0.00000 34.30332 32.24704 DYNA EXTERN> -159.17324 -486.80738 0.00000 -271.32575 0.00000 DYNA PRESS> 0.00000 -423.98290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09189 253.62681 -659.71870 307.17404 DYNA PROP> 21.19292 -402.50460 260.83527 3.58729 635.97434 DYNA INTERN> 81.87137 109.16594 0.00000 34.30332 32.24704 DYNA EXTERN> -159.17324 -486.80738 0.00000 -271.32575 0.00000 DYNA PRESS> 0.00000 -423.98290 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 -406.39966 254.56332 -660.96298 308.30828 DYNA PROP> 20.56995 -403.54082 261.22425 2.85884 234.00969 DYNA INTERN> 75.07803 119.62882 0.00000 33.51947 28.87043 DYNA EXTERN> -164.65031 -483.25751 0.00000 -270.15192 0.00000 DYNA PRESS> 0.00000 -156.00646 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 -405.78386 242.60839 -648.39225 293.82935 DYNA PROP> 22.07504 -403.71274 250.00509 2.07111 406.67350 DYNA INTERN> 85.07451 97.62768 0.00000 45.88055 36.82390 DYNA EXTERN> -159.90659 -483.65444 0.00000 -270.23785 0.00000 DYNA PRESS> 0.00000 -271.11567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.78386 242.60839 -648.39225 293.82935 DYNA PROP> 22.07504 -404.69667 250.00509 1.08719 406.67350 DYNA INTERN> 85.07451 97.62768 0.00000 45.88055 36.82390 DYNA EXTERN> -159.90659 -483.65444 0.00000 -270.23785 0.00000 DYNA PRESS> 0.00000 -271.11567 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 -405.78712 238.86972 -644.65684 289.30135 DYNA PROP> 21.93872 -403.58047 246.28215 2.20665 504.02629 DYNA INTERN> 80.96515 104.99908 0.00000 43.64451 36.57945 DYNA EXTERN> -154.53960 -487.19494 0.00000 -269.11049 0.00000 DYNA PRESS> 0.00000 -336.01753 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 -406.45844 254.19998 -660.65843 307.86823 DYNA PROP> 20.83093 -403.58619 260.97568 2.87225 44.29901 DYNA INTERN> 73.09147 96.78625 0.00000 38.61663 31.28524 DYNA EXTERN> -158.85092 -469.07258 0.00000 -272.51452 0.00000 DYNA PRESS> 0.00000 -29.53267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.45844 254.19998 -660.65843 307.86823 DYNA PROP> 20.83093 -403.85805 260.97568 2.60040 44.29901 DYNA INTERN> 73.09147 96.78625 0.00000 38.61663 31.28524 DYNA EXTERN> -158.85092 -469.07258 0.00000 -272.51452 0.00000 DYNA PRESS> 0.00000 -29.53267 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 -405.78374 234.45551 -640.23924 283.95518 DYNA PROP> 22.07856 -403.76083 242.00311 2.02291 -287.59892 DYNA INTERN> 78.78539 118.07208 0.00000 37.73334 38.26365 DYNA EXTERN> -166.90796 -476.77210 0.00000 -269.41364 0.00000 DYNA PRESS> 0.00000 191.73261 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 -405.89254 246.63852 -652.53105 298.71034 DYNA PROP> 21.99677 -403.67012 254.19266 2.22241 106.89700 DYNA INTERN> 85.35032 108.93198 0.00000 31.25264 37.96504 DYNA EXTERN> -159.09455 -486.88201 0.00000 -270.05447 0.00000 DYNA PRESS> 0.00000 -71.26467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.89254 246.63852 -652.53105 298.71034 DYNA PROP> 21.99677 -402.33617 254.19266 3.55636 106.89700 DYNA INTERN> 85.35032 108.93198 0.00000 31.25264 37.96504 DYNA EXTERN> -159.09455 -486.88201 0.00000 -270.05447 0.00000 DYNA PRESS> 0.00000 -71.26467 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 -405.98161 245.92430 -651.90590 297.84533 DYNA PROP> 21.49921 -403.57248 253.21074 2.40913 251.39131 DYNA INTERN> 77.33885 110.44573 0.00000 33.46519 39.90679 DYNA EXTERN> -156.23600 -484.66625 0.00000 -272.16020 0.00000 DYNA PRESS> 0.00000 -167.59421 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 -406.43684 241.41543 -647.85227 292.38453 DYNA PROP> 21.53102 -403.60726 248.54319 2.82958 435.61442 DYNA INTERN> 88.17355 102.48438 0.00000 27.16461 40.18949 DYNA EXTERN> -162.83405 -475.33811 0.00000 -267.69214 0.00000 DYNA PRESS> 0.00000 -290.40961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.99607 243.93649 -649.93255 295.43785 AVER PROP> 21.55573 -403.57931 251.18599 2.41676 252.66339 AVER INTERN> 81.41586 107.77264 0.00000 36.43335 37.23318 AVER EXTERN> -161.46510 -481.23670 0.00000 -270.08577 0.00000 AVER PRESS> 0.00000 -168.44226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 610.00000 0.35330 7.94517 8.17006 9.62260 FLUC PROP> 0.59887 0.09329 7.73424 0.37641 272.58877 FLUC INTERN> 6.50401 7.12312 0.00000 4.49259 4.43028 FLUC EXTERN> 6.14507 6.70038 0.00000 2.07848 0.00000 FLUC PRESS> 0.00000 181.72584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.07510629E-04 -2.07510629E-04 E AT STEP 0 : -403.47545 -403.47545 CORR. COEFFICIENT : -0.64208323 -0.64208323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.43684 241.41543 -647.85227 292.38453 DYNA PROP> 21.53102 -403.02054 248.54319 3.41630 435.61442 DYNA INTERN> 88.17355 102.48438 0.00000 27.16461 40.18949 DYNA EXTERN> -162.83405 -475.33811 0.00000 -267.69214 0.00000 DYNA PRESS> 0.00000 -290.40961 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 -406.43267 255.24104 -661.67370 309.12908 DYNA PROP> 21.08721 -403.68376 262.26940 2.74891 -27.67846 DYNA INTERN> 75.63778 108.02471 0.00000 24.63838 32.42256 DYNA EXTERN> -150.42037 -482.07127 0.00000 -269.90549 0.00000 DYNA PRESS> 0.00000 18.45230 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 -406.60134 243.53839 -650.13973 294.95570 DYNA PROP> 21.18913 -403.52834 250.15747 3.07300 427.71442 DYNA INTERN> 82.53199 110.80097 0.00000 34.62263 37.52989 DYNA EXTERN> -160.71861 -481.59428 0.00000 -273.31232 0.00000 DYNA PRESS> 0.00000 -285.14295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60134 243.53839 -650.13973 294.95570 DYNA PROP> 21.18913 -406.04804 250.15747 0.55330 427.71442 DYNA INTERN> 82.53199 110.80097 0.00000 34.62263 37.52989 DYNA EXTERN> -160.71861 -481.59428 0.00000 -273.31232 0.00000 DYNA PRESS> 0.00000 -285.14295 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 -405.23791 221.49884 -626.73675 268.26302 DYNA PROP> 22.44319 -403.52761 229.53139 1.71030 344.54932 DYNA INTERN> 88.51371 111.03175 0.00000 36.01199 43.71687 DYNA EXTERN> -166.22013 -464.56580 0.00000 -275.22513 0.00000 DYNA PRESS> 0.00000 -229.69955 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 -405.92398 246.53272 -652.45670 298.58221 DYNA PROP> 21.55907 -403.32701 253.71358 2.59697 -173.45477 DYNA INTERN> 79.93426 100.21896 0.00000 25.61065 38.33662 DYNA EXTERN> -155.68358 -473.42138 0.00000 -267.45222 0.00000 DYNA PRESS> 0.00000 115.63651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92398 246.53272 -652.45670 298.58221 DYNA PROP> 21.55907 -400.17151 253.71358 5.75247 -173.45477 DYNA INTERN> 79.93426 100.21896 0.00000 25.61065 38.33662 DYNA EXTERN> -155.68358 -473.42138 0.00000 -267.45222 0.00000 DYNA PRESS> 0.00000 115.63651 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 -406.27666 244.67185 -650.94850 296.32846 DYNA PROP> 21.15889 -403.38322 251.40101 2.89344 305.67624 DYNA INTERN> 87.60720 101.53389 0.00000 33.06518 29.46075 DYNA EXTERN> -161.37884 -475.44922 0.00000 -265.78746 0.00000 DYNA PRESS> 0.00000 -203.78416 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 -405.42914 239.32125 -644.75039 289.84821 DYNA PROP> 22.63025 -403.52757 247.17892 1.90157 77.36316 DYNA INTERN> 86.02521 110.91989 0.00000 31.13064 30.99829 DYNA EXTERN> -158.51833 -479.03591 0.00000 -266.27018 0.00000 DYNA PRESS> 0.00000 -51.57544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42914 239.32125 -644.75039 289.84821 DYNA PROP> 22.63025 -399.86293 247.17892 5.56621 77.36316 DYNA INTERN> 86.02521 110.91989 0.00000 31.13064 30.99829 DYNA EXTERN> -158.51833 -479.03591 0.00000 -266.27018 0.00000 DYNA PRESS> 0.00000 -51.57544 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 -405.97613 254.38385 -660.35998 308.09092 DYNA PROP> 22.08832 -403.52340 261.97533 2.45273 688.78098 DYNA INTERN> 90.15581 97.04542 0.00000 30.23474 44.38759 DYNA EXTERN> -166.14942 -489.56092 0.00000 -266.47320 0.00000 DYNA PRESS> 0.00000 -459.18732 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 -406.03488 241.07013 -647.10501 291.96632 DYNA PROP> 22.12082 -403.54372 248.69042 2.49116 34.44200 DYNA INTERN> 86.13077 108.62710 0.00000 39.18610 37.63263 DYNA EXTERN> -153.54023 -499.54807 0.00000 -265.59331 0.00000 DYNA PRESS> 0.00000 -22.96133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03488 241.07013 -647.10501 291.96632 DYNA PROP> 22.12082 -403.47962 248.69042 2.55526 34.44200 DYNA INTERN> 86.13077 108.62710 0.00000 39.18610 37.63263 DYNA EXTERN> -153.54023 -499.54807 0.00000 -265.59331 0.00000 DYNA PRESS> 0.00000 -22.96133 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 -405.86887 246.66538 -652.53425 298.74287 DYNA PROP> 22.33937 -403.64346 254.68611 2.22541 322.83754 DYNA INTERN> 88.15804 114.73469 0.00000 28.32110 37.60318 DYNA EXTERN> -163.94520 -491.69032 0.00000 -265.71574 0.00000 DYNA PRESS> 0.00000 -215.22503 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 -405.39687 240.62208 -646.01896 291.42369 DYNA PROP> 22.30507 -403.39219 248.85692 2.00468 217.07890 DYNA INTERN> 85.48996 103.60169 0.00000 34.58855 33.56276 DYNA EXTERN> -152.65859 -486.05073 0.00000 -264.55260 0.00000 DYNA PRESS> 0.00000 -144.71927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.00535 245.45381 -651.45916 297.27551 AVER PROP> 21.80052 -403.53696 252.85924 2.46839 245.08429 AVER INTERN> 83.38883 108.50440 0.00000 32.02795 35.86866 AVER EXTERN> -161.36906 -481.56568 0.00000 -268.31426 0.00000 AVER PRESS> 0.00000 -163.38952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 612.00000 0.39892 8.50047 8.75016 10.29514 FLUC PROP> 0.66111 0.10595 8.29276 0.42117 253.48570 FLUC INTERN> 6.21182 6.82657 0.00000 4.29039 3.92927 FLUC EXTERN> 6.36425 9.38598 0.00000 3.78499 0.00000 FLUC PRESS> 0.00000 168.99047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.44606043E-05 9.44606043E-05 E AT STEP 0 : -403.58424 -403.58424 CORR. COEFFICIENT : 0.25738103 0.25738103 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.39687 240.62208 -646.01896 291.42369 DYNA PROP> 22.30507 -399.73835 248.85692 5.65852 217.07890 DYNA INTERN> 85.48996 103.60169 0.00000 34.58855 33.56276 DYNA EXTERN> -152.65859 -486.05073 0.00000 -264.55260 0.00000 DYNA PRESS> 0.00000 -144.71927 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 -405.86771 234.81353 -640.68124 284.38879 DYNA PROP> 21.88391 -403.33219 242.43089 2.53552 476.06377 DYNA INTERN> 89.51683 122.43330 0.00000 35.30202 32.46228 DYNA EXTERN> -170.80895 -483.53391 0.00000 -266.05281 0.00000 DYNA PRESS> 0.00000 -317.37584 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 -405.78647 240.39399 -646.18046 291.14743 DYNA PROP> 21.81979 -403.25764 248.02585 2.52883 711.82795 DYNA INTERN> 81.31723 110.80787 0.00000 34.03778 36.93704 DYNA EXTERN> -167.12766 -472.94321 0.00000 -269.20951 0.00000 DYNA PRESS> 0.00000 -474.55197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.78647 240.39399 -646.18046 291.14743 DYNA PROP> 21.81979 -403.62081 248.02585 2.16567 711.82795 DYNA INTERN> 81.31723 110.80787 0.00000 34.03778 36.93704 DYNA EXTERN> -167.12766 -472.94321 0.00000 -269.20951 0.00000 DYNA PRESS> 0.00000 -474.55197 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 -405.35698 232.99589 -638.35287 282.18740 DYNA PROP> 22.26553 -403.25938 240.92659 2.09760 416.95829 DYNA INTERN> 89.60612 117.90426 0.00000 36.09717 32.05748 DYNA EXTERN> -164.92995 -479.95191 0.00000 -269.13604 0.00000 DYNA PRESS> 0.00000 -277.97219 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 -405.79826 250.76317 -656.56143 303.70582 DYNA PROP> 21.40912 -403.15275 258.11014 2.64550 343.28663 DYNA INTERN> 82.44221 109.17650 0.00000 29.77698 41.45141 DYNA EXTERN> -176.25303 -474.37817 0.00000 -268.77734 0.00000 DYNA PRESS> 0.00000 -228.85775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79826 250.76317 -656.56143 303.70582 DYNA PROP> 21.40912 -399.28782 258.11014 6.51044 343.28663 DYNA INTERN> 82.44221 109.17650 0.00000 29.77698 41.45141 DYNA EXTERN> -176.25303 -474.37817 0.00000 -268.77734 0.00000 DYNA PRESS> 0.00000 -228.85775 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 -405.93572 236.77490 -642.71062 286.76426 DYNA PROP> 21.19119 -403.33949 244.01099 2.59623 -12.37301 DYNA INTERN> 73.88538 113.99156 0.00000 34.69989 42.26837 DYNA EXTERN> -159.07566 -481.99226 0.00000 -266.48791 0.00000 DYNA PRESS> 0.00000 8.24867 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 -406.32245 267.02122 -673.34367 323.39637 DYNA PROP> 20.64622 -403.44558 273.92299 2.87687 717.40886 DYNA INTERN> 78.42975 99.29623 0.00000 34.19434 37.11012 DYNA EXTERN> -165.82835 -491.26340 0.00000 -265.28237 0.00000 DYNA PRESS> 0.00000 -478.27258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.32245 267.02122 -673.34367 323.39637 DYNA PROP> 20.64622 -403.29998 273.92299 3.02247 717.40886 DYNA INTERN> 78.42975 99.29623 0.00000 34.19434 37.11012 DYNA EXTERN> -165.82835 -491.26340 0.00000 -265.28237 0.00000 DYNA PRESS> 0.00000 -478.27258 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 -406.40099 249.77153 -656.17252 302.50481 DYNA PROP> 20.29777 -403.36384 256.47551 3.03715 -243.62604 DYNA INTERN> 73.02200 117.46052 0.00000 36.87106 33.37722 DYNA EXTERN> -157.95095 -499.03734 0.00000 -259.91503 0.00000 DYNA PRESS> 0.00000 162.41736 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 -406.29220 250.24713 -656.53934 303.08083 DYNA PROP> 20.46422 -403.50856 257.13263 2.78364 143.08059 DYNA INTERN> 74.28380 108.14971 0.00000 34.58313 37.45787 DYNA EXTERN> -156.60235 -492.87310 0.00000 -261.53840 0.00000 DYNA PRESS> 0.00000 -95.38706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29220 250.24713 -656.53934 303.08083 DYNA PROP> 20.46422 -405.07621 257.13263 1.21599 143.08059 DYNA INTERN> 74.28380 108.14971 0.00000 34.58313 37.45787 DYNA EXTERN> -156.60235 -492.87310 0.00000 -261.53840 0.00000 DYNA PRESS> 0.00000 -95.38706 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 -405.50717 237.42768 -642.93485 287.55486 DYNA PROP> 21.72848 -403.46598 245.04823 2.04119 663.64329 DYNA INTERN> 85.32088 110.38451 0.00000 40.54126 34.77125 DYNA EXTERN> -166.61247 -486.59691 0.00000 -260.74337 0.00000 DYNA PRESS> 0.00000 -442.42886 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 -406.05032 249.45038 -655.50070 302.11587 DYNA PROP> 20.65436 -403.31665 256.43731 2.73367 343.77973 DYNA INTERN> 75.26225 115.54168 0.00000 38.99656 29.13016 DYNA EXTERN> -166.76534 -486.05271 0.00000 -261.61331 0.00000 DYNA PRESS> 0.00000 -229.18648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.84423 245.20654 -651.05077 296.97604 AVER PROP> 21.65202 -403.36762 252.64005 2.47661 258.58544 AVER INTERN> 82.91562 109.79955 0.00000 34.71329 33.61901 AVER EXTERN> -162.68099 -484.96136 0.00000 -264.45588 0.00000 AVER PRESS> 0.00000 -172.39030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 614.00000 0.44250 8.09642 8.40400 9.80579 FLUC PROP> 0.69244 0.11874 7.80816 0.47884 301.61759 FLUC INTERN> 6.41190 6.90994 0.00000 3.79021 3.83453 FLUC EXTERN> 6.57330 7.66536 0.00000 3.30547 0.00000 FLUC PRESS> 0.00000 201.07839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95330782E-04 -1.95330782E-04 E AT STEP 0 : -403.26986 -403.26986 CORR. COEFFICIENT : -0.47486039 -0.47486039 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.05032 249.45038 -655.50070 302.11587 DYNA PROP> 20.65436 -406.40898 256.43731 -0.35867 343.77973 DYNA INTERN> 75.26225 115.54168 0.00000 38.99656 29.13016 DYNA EXTERN> -166.76534 -486.05271 0.00000 -261.61331 0.00000 DYNA PRESS> 0.00000 -229.18648 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 -405.26735 239.08816 -644.35551 289.56591 DYNA PROP> 22.29425 -403.62713 247.08882 1.64022 261.82177 DYNA INTERN> 85.87979 119.24089 0.00000 27.78224 30.71521 DYNA EXTERN> -159.79664 -483.58881 0.00000 -264.58820 0.00000 DYNA PRESS> 0.00000 -174.54784 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 -406.17096 246.86506 -653.03602 298.98472 DYNA PROP> 21.41264 -403.61449 254.14299 2.55647 687.97886 DYNA INTERN> 83.66789 117.52699 0.00000 39.09346 29.40153 DYNA EXTERN> -178.51029 -473.12254 0.00000 -271.09305 0.00000 DYNA PRESS> 0.00000 -458.65257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17096 246.86506 -653.03602 298.98472 DYNA PROP> 21.41264 -404.29312 254.14299 1.87784 687.97886 DYNA INTERN> 83.66789 117.52699 0.00000 39.09346 29.40153 DYNA EXTERN> -178.51029 -473.12254 0.00000 -271.09305 0.00000 DYNA PRESS> 0.00000 -458.65257 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 -405.55125 238.65377 -644.20502 289.03981 DYNA PROP> 22.53681 -403.50627 246.37566 2.04498 -21.92643 DYNA INTERN> 88.02803 100.92213 0.00000 39.81872 35.37652 DYNA EXTERN> -153.05689 -488.54315 0.00000 -266.75038 0.00000 DYNA PRESS> 0.00000 14.61762 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 -406.52159 255.69385 -662.21544 309.67749 DYNA PROP> 20.16534 -403.33457 262.19650 3.18703 467.22762 DYNA INTERN> 80.59704 98.66678 0.00000 36.44034 31.82924 DYNA EXTERN> -168.92246 -472.88663 0.00000 -267.93975 0.00000 DYNA PRESS> 0.00000 -311.48508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52159 255.69385 -662.21544 309.67749 DYNA PROP> 20.16534 -403.60286 262.19650 2.91873 467.22762 DYNA INTERN> 80.59704 98.66678 0.00000 36.44034 31.82924 DYNA EXTERN> -168.92246 -472.88663 0.00000 -267.93975 0.00000 DYNA PRESS> 0.00000 -311.48508 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 -405.00662 228.56594 -633.57256 276.82217 DYNA PROP> 22.15948 -403.24407 236.39519 1.76255 505.40627 DYNA INTERN> 86.71395 102.98924 0.00000 42.74493 34.60905 DYNA EXTERN> -162.41913 -469.42247 0.00000 -268.78814 0.00000 DYNA PRESS> 0.00000 -336.93751 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 -406.17007 243.61117 -649.78125 295.04385 DYNA PROP> 20.49577 -403.17967 250.35962 2.99040 71.16161 DYNA INTERN> 81.21518 107.75887 0.00000 38.36210 30.99790 DYNA EXTERN> -168.35247 -475.07706 0.00000 -264.68576 0.00000 DYNA PRESS> 0.00000 -47.44107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17007 243.61117 -649.78125 295.04385 DYNA PROP> 20.49577 -402.80060 250.35962 3.36947 71.16161 DYNA INTERN> 81.21518 107.75887 0.00000 38.36210 30.99790 DYNA EXTERN> -168.35247 -475.07706 0.00000 -264.68576 0.00000 DYNA PRESS> 0.00000 -47.44107 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 -404.76188 238.99139 -643.75327 289.44871 DYNA PROP> 22.47323 -403.26940 246.91935 1.49248 189.52658 DYNA INTERN> 83.80223 104.98786 0.00000 43.09396 35.50656 DYNA EXTERN> -155.44361 -491.85555 0.00000 -263.84471 0.00000 DYNA PRESS> 0.00000 -126.35105 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 -406.26225 245.18292 -651.44517 296.94743 DYNA PROP> 20.42021 -403.19883 251.71413 3.06343 626.73045 DYNA INTERN> 74.19059 104.50383 0.00000 45.98472 37.15743 DYNA EXTERN> -166.40055 -483.94348 0.00000 -262.93770 0.00000 DYNA PRESS> 0.00000 -417.82030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.26225 245.18292 -651.44517 296.94743 DYNA PROP> 20.42021 -403.97160 251.71413 2.29065 626.73045 DYNA INTERN> 74.19059 104.50383 0.00000 45.98472 37.15743 DYNA EXTERN> -166.40055 -483.94348 0.00000 -262.93770 0.00000 DYNA PRESS> 0.00000 -417.82030 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 -405.39011 232.82037 -638.21048 281.97482 DYNA PROP> 22.01066 -403.27961 240.15363 2.11050 128.12454 DYNA INTERN> 88.66200 118.70032 0.00000 42.01422 27.89084 DYNA EXTERN> -157.36937 -494.36861 0.00000 -263.73988 0.00000 DYNA PRESS> 0.00000 -85.41636 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 -406.42032 257.94660 -664.36692 312.40585 DYNA PROP> 20.38464 -403.27834 264.32918 3.14199 -249.80783 DYNA INTERN> 72.18151 106.57472 0.00000 41.79951 31.41128 DYNA EXTERN> -168.01620 -483.75861 0.00000 -264.55912 0.00000 DYNA PRESS> 0.00000 166.53855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.76343 244.41378 -650.17721 296.01590 AVER PROP> 21.38885 -403.35051 251.64760 2.41292 246.67117 AVER INTERN> 82.37950 108.12404 0.00000 37.31618 33.14549 AVER EXTERN> -161.16344 -484.52526 0.00000 -265.45372 0.00000 AVER PRESS> 0.00000 -164.44745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 616.00000 0.48640 8.97728 9.29616 10.87262 FLUC PROP> 0.75398 0.14730 8.69644 0.50720 280.27172 FLUC INTERN> 6.76471 7.27680 0.00000 4.96339 3.87577 FLUC EXTERN> 7.54476 8.15497 0.00000 2.14985 0.00000 FLUC PRESS> 0.00000 186.84781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02479107E-04 3.02479107E-04 E AT STEP 0 : -403.50190 -403.50190 CORR. COEFFICIENT : 0.59280443 0.59280443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.42032 257.94660 -664.36692 312.40585 DYNA PROP> 20.38464 -403.02561 264.32918 3.39471 -249.80783 DYNA INTERN> 72.18151 106.57472 0.00000 41.79951 31.41128 DYNA EXTERN> -168.01620 -483.75861 0.00000 -264.55912 0.00000 DYNA PRESS> 0.00000 166.53855 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 -405.28307 230.99411 -636.27718 279.76299 DYNA PROP> 21.33375 -403.33725 238.29701 1.94582 93.08217 DYNA INTERN> 87.70324 105.20867 0.00000 36.19803 36.03542 DYNA EXTERN> -143.24039 -494.02578 0.00000 -264.15639 0.00000 DYNA PRESS> 0.00000 -62.05478 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 -405.27965 233.33609 -638.61574 282.59943 DYNA PROP> 21.68463 -403.26434 240.50107 2.01531 359.78073 DYNA INTERN> 88.81917 117.25020 0.00000 37.10809 32.53340 DYNA EXTERN> -165.45594 -482.00331 0.00000 -266.86734 0.00000 DYNA PRESS> 0.00000 -239.85382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27965 233.33609 -638.61574 282.59943 DYNA PROP> 21.68463 -404.39194 240.50107 0.88770 359.78073 DYNA INTERN> 88.81917 117.25020 0.00000 37.10809 32.53340 DYNA EXTERN> -165.45594 -482.00331 0.00000 -266.86734 0.00000 DYNA PRESS> 0.00000 -239.85382 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 -405.82244 247.12852 -652.95097 299.30380 DYNA PROP> 20.58461 -403.15111 253.92515 2.67134 432.68649 DYNA INTERN> 77.47722 110.84503 0.00000 32.96096 37.13919 DYNA EXTERN> -153.76182 -491.74250 0.00000 -265.86905 0.00000 DYNA PRESS> 0.00000 -288.45766 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 -405.86231 248.57117 -654.43348 301.05103 DYNA PROP> 21.40830 -403.37618 255.72227 2.48614 -88.97995 DYNA INTERN> 75.50446 106.22327 0.00000 36.95097 30.60928 DYNA EXTERN> -157.23122 -480.46848 0.00000 -266.02176 0.00000 DYNA PRESS> 0.00000 59.31997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86231 248.57117 -654.43348 301.05103 DYNA PROP> 21.40830 -403.70239 255.72227 2.15993 -88.97995 DYNA INTERN> 75.50446 106.22327 0.00000 36.95097 30.60928 DYNA EXTERN> -157.23122 -480.46848 0.00000 -266.02176 0.00000 DYNA PRESS> 0.00000 59.31997 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 -406.53126 259.93565 -666.46691 314.81485 DYNA PROP> 21.13369 -403.43746 266.63764 3.09380 448.11693 DYNA INTERN> 79.74156 96.66168 0.00000 33.36861 33.44230 DYNA EXTERN> -146.68714 -493.00774 0.00000 -269.98618 0.00000 DYNA PRESS> 0.00000 -298.74462 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 -405.92180 255.48890 -661.41070 309.42928 DYNA PROP> 21.98611 -403.57548 262.87297 2.34632 817.91467 DYNA INTERN> 92.76368 105.73830 0.00000 34.87615 27.87655 DYNA EXTERN> -160.04992 -490.85950 0.00000 -271.75596 0.00000 DYNA PRESS> 0.00000 -545.27644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92180 255.48890 -661.41070 309.42928 DYNA PROP> 21.98611 -403.83999 262.87297 2.08181 817.91467 DYNA INTERN> 92.76368 105.73830 0.00000 34.87615 27.87655 DYNA EXTERN> -160.04992 -490.85950 0.00000 -271.75596 0.00000 DYNA PRESS> 0.00000 -545.27644 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 -406.34433 247.36303 -653.70736 299.58782 DYNA PROP> 21.39369 -403.63387 254.18511 2.71045 -178.00657 DYNA INTERN> 85.45253 102.24565 0.00000 38.86204 33.49251 DYNA EXTERN> -159.57027 -481.10327 0.00000 -273.08654 0.00000 DYNA PRESS> 0.00000 118.67105 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 -405.57125 238.79805 -644.36930 289.21455 DYNA PROP> 21.87301 -403.54184 246.17465 2.02940 278.66666 DYNA INTERN> 83.46489 116.62390 0.00000 37.87493 35.65366 DYNA EXTERN> -157.72229 -488.55868 0.00000 -271.70571 0.00000 DYNA PRESS> 0.00000 -185.77778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57125 238.79805 -644.36930 289.21455 DYNA PROP> 21.87301 -403.45919 246.17465 2.11206 278.66666 DYNA INTERN> 83.46489 116.62390 0.00000 37.87493 35.65366 DYNA EXTERN> -157.72229 -488.55868 0.00000 -271.70571 0.00000 DYNA PRESS> 0.00000 -185.77778 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 -405.94199 250.64867 -656.59066 303.56714 DYNA PROP> 20.89061 -403.31032 257.37212 2.63167 169.98077 DYNA INTERN> 73.96480 116.22647 0.00000 36.66044 27.64538 DYNA EXTERN> -164.80903 -479.50996 0.00000 -266.76875 0.00000 DYNA PRESS> 0.00000 -113.32051 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 -405.49626 255.16301 -660.65926 309.03457 DYNA PROP> 21.33192 -403.07879 262.12142 2.41746 624.04475 DYNA INTERN> 89.31026 99.28701 0.00000 31.91574 29.01379 DYNA EXTERN> -169.96978 -474.81867 0.00000 -265.39762 0.00000 DYNA PRESS> 0.00000 -416.02983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.74004 244.03507 -649.77511 295.55724 AVER PROP> 21.28303 -403.36757 251.15500 2.37247 250.80534 AVER INTERN> 81.42623 110.31152 0.00000 35.47143 33.86027 AVER EXTERN> -157.62042 -485.38272 0.00000 -267.84142 0.00000 AVER PRESS> 0.00000 -167.20356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 618.00000 0.41210 8.57495 8.82942 10.38534 FLUC PROP> 0.65917 0.15158 8.35130 0.40610 264.59136 FLUC INTERN> 6.49048 7.15149 0.00000 4.31812 4.09685 FLUC EXTERN> 6.96895 6.31076 0.00000 2.87164 0.00000 FLUC PRESS> 0.00000 176.39424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67648933E-04 -1.67648933E-04 E AT STEP 0 : -403.28366 -403.28366 CORR. COEFFICIENT : -0.31926835 -0.31926835 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49626 255.16301 -660.65926 309.03457 DYNA PROP> 21.33192 -402.93971 262.12142 2.55655 624.04475 DYNA INTERN> 89.31026 99.28701 0.00000 31.91574 29.01379 DYNA EXTERN> -169.96978 -474.81867 0.00000 -265.39762 0.00000 DYNA PRESS> 0.00000 -416.02983 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 -405.80875 249.15560 -654.96435 301.75884 DYNA PROP> 20.42992 -403.03546 255.72410 2.77329 375.23357 DYNA INTERN> 82.59800 107.94381 0.00000 33.59388 30.74632 DYNA EXTERN> -168.23706 -472.24992 0.00000 -269.35938 0.00000 DYNA PRESS> 0.00000 -250.15571 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 -405.52856 241.90600 -647.43455 292.97867 DYNA PROP> 20.90075 -403.16050 248.61232 2.36806 -216.61147 DYNA INTERN> 82.47598 104.33918 0.00000 44.86457 35.24906 DYNA EXTERN> -152.66434 -496.56278 0.00000 -265.13624 0.00000 DYNA PRESS> 0.00000 144.40765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52856 241.90600 -647.43455 292.97867 DYNA PROP> 20.90075 -403.93725 248.61232 1.59131 -216.61147 DYNA INTERN> 82.47598 104.33918 0.00000 44.86457 35.24906 DYNA EXTERN> -152.66434 -496.56278 0.00000 -265.13624 0.00000 DYNA PRESS> 0.00000 144.40765 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 -406.30195 261.53982 -667.84177 316.75770 DYNA PROP> 20.08029 -403.34497 267.74849 2.95698 -88.40329 DYNA INTERN> 78.29560 101.83270 0.00000 33.06275 32.14490 DYNA EXTERN> -156.18978 -490.37753 0.00000 -266.61041 0.00000 DYNA PRESS> 0.00000 58.93552 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 -405.84603 256.70726 -662.55329 310.90486 DYNA PROP> 21.17506 -403.49183 263.51608 2.35421 265.82787 DYNA INTERN> 80.78691 104.93279 0.00000 34.66196 27.79590 DYNA EXTERN> -151.84575 -488.25438 0.00000 -270.63072 0.00000 DYNA PRESS> 0.00000 -177.21858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84603 256.70726 -662.55329 310.90486 DYNA PROP> 21.17506 -403.37186 263.51608 2.47417 265.82787 DYNA INTERN> 80.78691 104.93279 0.00000 34.66196 27.79590 DYNA EXTERN> -151.84575 -488.25438 0.00000 -270.63072 0.00000 DYNA PRESS> 0.00000 -177.21858 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 -405.55058 252.81723 -658.36781 306.19354 DYNA PROP> 21.40096 -403.28958 259.63644 2.26100 -224.22153 DYNA INTERN> 77.17336 110.30309 0.00000 41.25091 33.18585 DYNA EXTERN> -174.25299 -477.54188 0.00000 -268.48614 0.00000 DYNA PRESS> 0.00000 149.48102 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 -405.66838 248.47434 -654.14272 300.93376 DYNA PROP> 20.74933 -403.25784 255.14532 2.41054 84.37742 DYNA INTERN> 84.97933 107.18240 0.00000 39.03403 28.86877 DYNA EXTERN> -168.28912 -479.48923 0.00000 -266.42890 0.00000 DYNA PRESS> 0.00000 -56.25161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66838 248.47434 -654.14272 300.93376 DYNA PROP> 20.74933 -403.12410 255.14532 2.54428 84.37742 DYNA INTERN> 84.97933 107.18240 0.00000 39.03403 28.86877 DYNA EXTERN> -168.28912 -479.48923 0.00000 -266.42890 0.00000 DYNA PRESS> 0.00000 -56.25161 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 -405.34952 239.82335 -645.17287 290.45632 DYNA PROP> 21.55751 -403.36931 246.87797 1.98021 243.44039 DYNA INTERN> 83.19346 100.04699 0.00000 42.62457 31.73527 DYNA EXTERN> -155.06614 -479.32234 0.00000 -268.38466 0.00000 DYNA PRESS> 0.00000 -162.29360 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 -406.04705 259.15665 -665.20370 313.87138 DYNA PROP> 20.60454 -403.26621 265.65326 2.78084 580.92043 DYNA INTERN> 68.43986 115.63195 0.00000 40.11055 33.62152 DYNA EXTERN> -166.16073 -486.05566 0.00000 -270.79120 0.00000 DYNA PRESS> 0.00000 -387.28028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.04705 259.15665 -665.20370 313.87138 DYNA PROP> 20.60454 -402.77824 265.65326 3.26881 580.92043 DYNA INTERN> 68.43986 115.63195 0.00000 40.11055 33.62152 DYNA EXTERN> -166.16073 -486.05566 0.00000 -270.79120 0.00000 DYNA PRESS> 0.00000 -387.28028 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 -405.81181 253.86099 -659.67280 307.45766 DYNA PROP> 20.89028 -403.16158 260.50231 2.65023 429.60496 DYNA INTERN> 78.64785 116.29297 0.00000 40.07728 31.14667 DYNA EXTERN> -166.36144 -489.16429 0.00000 -270.31185 0.00000 DYNA PRESS> 0.00000 -286.40331 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 -406.01895 250.65383 -656.67277 303.57339 DYNA PROP> 19.85085 -403.22269 257.11385 2.79626 -320.77118 DYNA INTERN> 71.34620 114.55776 0.00000 41.07897 37.11664 DYNA EXTERN> -164.78134 -487.90524 0.00000 -268.08576 0.00000 DYNA PRESS> 0.00000 213.84745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.58515 246.54378 -652.12893 298.59560 AVER PROP> 21.04621 -403.29135 253.42507 2.29380 245.55730 AVER INTERN> 81.02254 109.37460 0.00000 37.74486 33.58979 AVER EXTERN> -161.10804 -484.71806 0.00000 -268.03462 0.00000 AVER PRESS> 0.00000 -163.70487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 620.00000 0.36351 7.85395 8.06640 9.51212 FLUC PROP> 0.59024 0.11660 7.64316 0.37926 277.31283 FLUC INTERN> 6.42751 7.14634 0.00000 4.45599 3.99991 FLUC EXTERN> 7.69634 7.87550 0.00000 2.24773 0.00000 FLUC PRESS> 0.00000 184.87522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20226769E-04 -1.20226769E-04 E AT STEP 0 : -403.23118 -403.23118 CORR. COEFFICIENT : -0.29766675 -0.29766675 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.01895 250.65383 -656.67277 303.57339 DYNA PROP> 19.85085 -404.54896 257.11385 1.46998 -320.77118 DYNA INTERN> 71.34620 114.55776 0.00000 41.07897 37.11664 DYNA EXTERN> -164.78134 -487.90524 0.00000 -268.08576 0.00000 DYNA PRESS> 0.00000 213.84745 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 -405.62747 233.18854 -638.81602 282.42073 DYNA PROP> 21.26148 -403.44707 240.32469 2.18041 742.00546 DYNA INTERN> 94.76783 121.11476 0.00000 38.72741 27.98794 DYNA EXTERN> -160.60773 -492.58727 0.00000 -268.21896 0.00000 DYNA PRESS> 0.00000 -494.67031 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 -405.92455 239.61991 -645.54446 290.20993 DYNA PROP> 20.72297 -403.45752 246.45625 2.46703 396.47874 DYNA INTERN> 81.36424 123.65960 0.00000 41.41007 31.13898 DYNA EXTERN> -165.05299 -484.36020 0.00000 -273.70416 0.00000 DYNA PRESS> 0.00000 -264.31916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92455 239.61991 -645.54446 290.20993 DYNA PROP> 20.72297 -404.14767 246.45625 1.77688 396.47874 DYNA INTERN> 81.36424 123.65960 0.00000 41.41007 31.13898 DYNA EXTERN> -165.05299 -484.36020 0.00000 -273.70416 0.00000 DYNA PRESS> 0.00000 -264.31916 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 -405.26688 248.88491 -654.15179 301.43101 DYNA PROP> 21.49600 -403.33472 256.02351 1.93216 402.84227 DYNA INTERN> 92.84701 102.88239 0.00000 38.02867 30.08372 DYNA EXTERN> -164.86625 -482.05138 0.00000 -271.07595 0.00000 DYNA PRESS> 0.00000 -268.56151 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 -406.24505 250.15461 -656.39965 302.96877 DYNA PROP> 19.73263 -403.19172 256.31841 3.05333 -40.79171 DYNA INTERN> 72.50866 93.40895 0.00000 49.11374 41.96222 DYNA EXTERN> -158.28718 -487.87411 0.00000 -267.23193 0.00000 DYNA PRESS> 0.00000 27.19448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24505 250.15461 -656.39965 302.96877 DYNA PROP> 19.73263 -404.93476 256.31841 1.31028 -40.79171 DYNA INTERN> 72.50866 93.40895 0.00000 49.11374 41.96222 DYNA EXTERN> -158.28718 -487.87411 0.00000 -267.23193 0.00000 DYNA PRESS> 0.00000 27.19448 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 -405.97888 240.43911 -646.41799 291.20207 DYNA PROP> 20.70153 -403.28722 247.02260 2.69166 -29.26230 DYNA INTERN> 85.68933 106.99659 0.00000 46.45491 24.72308 DYNA EXTERN> -154.37487 -491.68294 0.00000 -264.22409 0.00000 DYNA PRESS> 0.00000 19.50820 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 -406.25250 244.61091 -650.86340 296.25465 DYNA PROP> 19.88323 -403.35499 250.90179 2.89750 134.97903 DYNA INTERN> 75.11200 119.12648 0.00000 34.30559 31.68295 DYNA EXTERN> -158.84131 -481.51688 0.00000 -270.73223 0.00000 DYNA PRESS> 0.00000 -89.98602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.25250 244.61091 -650.86340 296.25465 DYNA PROP> 19.88323 -406.79860 250.90179 -0.54611 134.97903 DYNA INTERN> 75.11200 119.12648 0.00000 34.30559 31.68295 DYNA EXTERN> -158.84131 -481.51688 0.00000 -270.73223 0.00000 DYNA PRESS> 0.00000 -89.98602 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 -405.53719 256.11817 -661.65536 310.19139 DYNA PROP> 20.48313 -403.25263 263.03410 2.28457 200.46042 DYNA INTERN> 76.51879 118.08652 0.00000 40.80745 29.39060 DYNA EXTERN> -172.11421 -487.16891 0.00000 -267.17560 0.00000 DYNA PRESS> 0.00000 -133.64028 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 -405.19089 246.50908 -651.69997 298.55358 DYNA PROP> 20.82903 -403.20062 253.54435 1.99027 -294.80563 DYNA INTERN> 82.23843 115.23505 0.00000 30.73263 27.26959 DYNA EXTERN> -157.17134 -484.24031 0.00000 -265.76403 0.00000 DYNA PRESS> 0.00000 196.53709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19089 246.50908 -651.69997 298.55358 DYNA PROP> 20.82903 -401.96168 253.54435 3.22921 -294.80563 DYNA INTERN> 82.23843 115.23505 0.00000 30.73263 27.26959 DYNA EXTERN> -157.17134 -484.24031 0.00000 -265.76403 0.00000 DYNA PRESS> 0.00000 196.53709 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 -405.46478 235.13689 -640.60167 284.78042 DYNA PROP> 21.41452 -403.14605 241.91868 2.31873 819.99194 DYNA INTERN> 85.25586 111.34690 0.00000 37.00538 32.87910 DYNA EXTERN> -168.36343 -473.56031 0.00000 -265.16517 0.00000 DYNA PRESS> 0.00000 -546.66129 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 -405.64361 241.09728 -646.74089 291.99920 DYNA PROP> 21.12965 -403.17231 247.82734 2.47130 495.72319 DYNA INTERN> 82.45300 111.58914 0.00000 37.27594 30.89026 DYNA EXTERN> -157.37070 -485.81749 0.00000 -265.76103 0.00000 DYNA PRESS> 0.00000 -330.48213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.58862 244.97942 -650.56804 296.70096 AVER PROP> 20.94807 -403.29883 251.84845 2.28979 264.84324 AVER INTERN> 82.47248 109.50146 0.00000 40.33056 31.18687 AVER EXTERN> -161.60895 -484.55547 0.00000 -267.89500 0.00000 AVER PRESS> 0.00000 -176.56216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 622.00000 0.36128 8.25969 8.47944 10.00353 FLUC PROP> 0.60092 0.09524 8.03770 0.37724 284.59837 FLUC INTERN> 6.04247 7.42255 0.00000 5.03566 3.49385 FLUC EXTERN> 6.34417 6.08049 0.00000 3.23735 0.00000 FLUC PRESS> 0.00000 189.73225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.27598875E-04 2.27598875E-04 E AT STEP 0 : -403.41274 -403.41274 CORR. COEFFICIENT : 0.68984035 0.68984035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64361 241.09728 -646.74089 291.99920 DYNA PROP> 21.12965 -403.08964 247.82734 2.55397 495.72319 DYNA INTERN> 82.45300 111.58914 0.00000 37.27594 30.89026 DYNA EXTERN> -157.37070 -485.81749 0.00000 -265.76103 0.00000 DYNA PRESS> 0.00000 -330.48213 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 -405.68398 238.19417 -643.87814 288.48317 DYNA PROP> 21.40369 -403.39418 245.02804 2.28979 379.84585 DYNA INTERN> 87.54129 111.82757 0.00000 38.15477 27.45158 DYNA EXTERN> -159.16021 -481.89243 0.00000 -267.80071 0.00000 DYNA PRESS> 0.00000 -253.23056 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 -405.04707 246.20095 -651.24801 298.18039 DYNA PROP> 21.84845 -403.30702 253.62930 1.74005 17.36917 DYNA INTERN> 80.89722 103.72613 0.00000 31.25876 33.96727 DYNA EXTERN> -158.65059 -474.14370 0.00000 -268.30312 0.00000 DYNA PRESS> 0.00000 -11.57945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04707 246.20095 -651.24801 298.18039 DYNA PROP> 21.84845 -403.50114 253.62930 1.54592 17.36917 DYNA INTERN> 80.89722 103.72613 0.00000 31.25876 33.96727 DYNA EXTERN> -158.65059 -474.14370 0.00000 -268.30312 0.00000 DYNA PRESS> 0.00000 -11.57945 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 -405.98338 255.07243 -661.05581 308.92487 DYNA PROP> 20.42243 -403.04996 261.50360 2.93342 -90.25102 DYNA INTERN> 78.99325 106.73303 0.00000 45.89259 30.41316 DYNA EXTERN> -173.16261 -482.01143 0.00000 -267.91379 0.00000 DYNA PRESS> 0.00000 60.16735 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 -406.12942 256.68152 -662.81094 310.87368 DYNA PROP> 19.60344 -403.07624 262.89335 3.05318 476.86819 DYNA INTERN> 72.82014 114.70266 0.00000 37.63134 29.57830 DYNA EXTERN> -174.50071 -474.89768 0.00000 -268.14499 0.00000 DYNA PRESS> 0.00000 -317.91213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.12942 256.68152 -662.81094 310.87368 DYNA PROP> 19.60344 -404.31754 262.89335 1.81188 476.86819 DYNA INTERN> 72.82014 114.70266 0.00000 37.63134 29.57830 DYNA EXTERN> -174.50071 -474.89768 0.00000 -268.14499 0.00000 DYNA PRESS> 0.00000 -317.91213 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 -405.17539 243.61511 -648.79050 295.04862 DYNA PROP> 20.51723 -403.28090 250.72989 1.89449 546.62362 DYNA INTERN> 78.33248 124.03599 0.00000 34.42777 29.89988 DYNA EXTERN> -173.61804 -469.78201 0.00000 -272.08658 0.00000 DYNA PRESS> 0.00000 -364.41575 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 -405.94948 246.98042 -652.92989 299.12443 DYNA PROP> 19.64030 -403.21501 253.35572 2.73446 -231.38217 DYNA INTERN> 69.70458 103.96327 0.00000 37.07163 31.33041 DYNA EXTERN> -141.50658 -486.73800 0.00000 -266.75521 0.00000 DYNA PRESS> 0.00000 154.25478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.94948 246.98042 -652.92989 299.12443 DYNA PROP> 19.64030 -403.46353 253.35572 2.48595 -231.38217 DYNA INTERN> 69.70458 103.96327 0.00000 37.07163 31.33041 DYNA EXTERN> -141.50658 -486.73800 0.00000 -266.75521 0.00000 DYNA PRESS> 0.00000 154.25478 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 -405.42200 251.74835 -657.17035 304.89899 DYNA PROP> 20.97776 -403.15198 258.46932 2.27002 564.94783 DYNA INTERN> 87.71900 109.49572 0.00000 33.69980 32.77412 DYNA EXTERN> -175.11506 -476.52107 0.00000 -269.22286 0.00000 DYNA PRESS> 0.00000 -376.63189 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 -405.76671 254.98472 -660.75144 308.81865 DYNA PROP> 20.56625 -403.23622 261.50020 2.53049 346.14239 DYNA INTERN> 76.28421 119.22307 0.00000 30.62049 30.75750 DYNA EXTERN> -171.57419 -478.03567 0.00000 -268.02686 0.00000 DYNA PRESS> 0.00000 -230.76159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76671 254.98472 -660.75144 308.81865 DYNA PROP> 20.56625 -404.38427 261.50020 1.38244 346.14239 DYNA INTERN> 76.28421 119.22307 0.00000 30.62049 30.75750 DYNA EXTERN> -171.57419 -478.03567 0.00000 -268.02686 0.00000 DYNA PRESS> 0.00000 -230.76159 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 -405.68940 239.61143 -645.30083 290.19965 DYNA PROP> 21.10022 -403.16183 246.56770 2.52758 205.76354 DYNA INTERN> 82.43814 121.20116 0.00000 38.27565 35.92972 DYNA EXTERN> -178.27938 -472.82196 0.00000 -272.04417 0.00000 DYNA PRESS> 0.00000 -137.17569 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 -405.26414 259.62007 -664.88421 314.43264 DYNA PROP> 21.16936 -403.22289 266.86698 2.04125 646.30934 DYNA INTERN> 82.66447 98.09613 0.00000 40.80410 34.13380 DYNA EXTERN> -155.77290 -494.69077 0.00000 -270.11904 0.00000 DYNA PRESS> 0.00000 -430.87289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.48812 246.34942 -651.83755 298.36022 AVER PROP> 20.85060 -403.20332 253.20788 2.28481 270.80487 AVER INTERN> 79.73161 109.78286 0.00000 35.86724 33.08370 AVER EXTERN> -162.32604 -479.32103 0.00000 -268.65589 0.00000 AVER PRESS> 0.00000 -180.53658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 624.00000 0.36459 8.37700 8.60519 10.14560 FLUC PROP> 0.59923 0.07422 8.17468 0.38997 255.44202 FLUC INTERN> 6.06096 6.84516 0.00000 4.65206 4.13916 FLUC EXTERN> 7.31817 6.25083 0.00000 1.75751 0.00000 FLUC PRESS> 0.00000 170.29468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.96104219E-05 6.96104219E-05 E AT STEP 0 : -403.23816 -403.23816 CORR. COEFFICIENT : 0.27074032 0.27074032 VELOCITIES HAVE BEEN SCALED - 0.99112 OLD TEMPERATURE - 314.4326 NEW TEMPERATURE - 308.8755 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7926140 VELOCITY : -4.10052958E-15 -3.36284840E-14 1.57571117E-02 ANGULAR MOMENTUM : 168.00092 -169.07820 -5.34675820E-10 KINETIC ENERGY : 0.43663248 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33464 254.54957 -664.88421 308.29162 DYNA PROP> 21.16936 -407.92556 261.79507 2.40909 645.69090 DYNA INTERN> 82.66447 98.09613 0.00000 40.80410 34.13380 DYNA EXTERN> -155.77290 -494.69077 0.00000 -270.11904 0.00000 DYNA PRESS> 0.00000 -430.46060 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 -410.30168 237.06518 -647.36686 287.11583 DYNA PROP> 20.80625 -408.18965 244.24747 2.11203 125.44796 DYNA INTERN> 78.16898 111.19375 0.00000 45.50623 35.54238 DYNA EXTERN> -159.72950 -489.67287 0.00000 -268.37584 0.00000 DYNA PRESS> 0.00000 -83.63197 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 -410.71105 249.64865 -660.35970 302.35599 DYNA PROP> 20.86484 -408.28802 256.56897 2.42303 79.77377 DYNA INTERN> 79.58362 102.94510 0.00000 36.19719 31.98536 DYNA EXTERN> -160.65812 -480.19236 0.00000 -270.22050 0.00000 DYNA PRESS> 0.00000 -53.18252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.71105 249.64865 -660.35970 302.35599 DYNA PROP> 20.86484 -408.75049 256.56897 1.96056 79.77377 DYNA INTERN> 79.58362 102.94510 0.00000 36.19719 31.98536 DYNA EXTERN> -160.65812 -480.19236 0.00000 -270.22050 0.00000 DYNA PRESS> 0.00000 -53.18252 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 -411.06738 249.68375 -660.75113 302.39851 DYNA PROP> 20.47880 -408.55040 256.46191 2.51698 129.14082 DYNA INTERN> 80.92207 107.61312 0.00000 34.35996 29.10108 DYNA EXTERN> -162.83499 -476.77907 0.00000 -273.13331 0.00000 DYNA PRESS> 0.00000 -86.09388 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 -410.41511 247.01997 -657.43507 299.17233 DYNA PROP> 21.72021 -408.61959 254.50055 1.79552 424.91907 DYNA INTERN> 91.18925 111.45506 0.00000 26.43900 30.84878 DYNA EXTERN> -158.22134 -484.33616 0.00000 -274.80965 0.00000 DYNA PRESS> 0.00000 -283.27938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.41511 247.01997 -657.43507 299.17233 DYNA PROP> 21.72021 -408.49716 254.50055 1.91795 424.91907 DYNA INTERN> 91.18925 111.45506 0.00000 26.43900 30.84878 DYNA EXTERN> -158.22134 -484.33616 0.00000 -274.80965 0.00000 DYNA PRESS> 0.00000 -283.27938 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 -410.26499 237.13776 -647.40275 287.20373 DYNA PROP> 21.99534 -408.52366 244.59023 1.74133 21.60725 DYNA INTERN> 85.89853 106.89438 0.00000 27.27108 33.47703 DYNA EXTERN> -155.56586 -471.97470 0.00000 -273.40320 0.00000 DYNA PRESS> 0.00000 -14.40483 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 -410.47460 246.86701 -657.34160 298.98707 DYNA PROP> 21.25612 -408.31317 253.81291 2.16143 165.76412 DYNA INTERN> 80.38952 97.94881 0.00000 31.46772 34.44802 DYNA EXTERN> -155.95565 -478.61450 0.00000 -267.02552 0.00000 DYNA PRESS> 0.00000 -110.50941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.47460 246.86701 -657.34160 298.98707 DYNA PROP> 21.25612 -407.37700 253.81291 3.09759 165.76412 DYNA INTERN> 80.38952 97.94881 0.00000 31.46772 34.44802 DYNA EXTERN> -155.95565 -478.61450 0.00000 -267.02552 0.00000 DYNA PRESS> 0.00000 -110.50941 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 -410.62885 241.76720 -652.39605 292.81056 DYNA PROP> 20.72116 -408.38835 248.71062 2.24050 549.72870 DYNA INTERN> 83.04061 108.17672 0.00000 36.48743 34.25456 DYNA EXTERN> -172.64286 -469.01803 0.00000 -272.69448 0.00000 DYNA PRESS> 0.00000 -366.48580 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 -411.25610 253.57598 -664.83208 307.11248 DYNA PROP> 20.23908 -408.55734 260.00760 2.69877 269.89334 DYNA INTERN> 74.95355 99.77496 0.00000 35.90960 37.36542 DYNA EXTERN> -161.99556 -476.47239 0.00000 -274.36765 0.00000 DYNA PRESS> 0.00000 -179.92890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.25610 253.57598 -664.83208 307.11248 DYNA PROP> 20.23908 -408.90043 260.00760 2.35567 269.89334 DYNA INTERN> 74.95355 99.77496 0.00000 35.90960 37.36542 DYNA EXTERN> -161.99556 -476.47239 0.00000 -274.36765 0.00000 DYNA PRESS> 0.00000 -179.92890 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 -410.23384 239.68347 -649.91731 290.28690 DYNA PROP> 21.45855 -408.56383 247.01982 1.67001 119.68786 DYNA INTERN> 74.56480 108.52021 0.00000 34.43498 38.54599 DYNA EXTERN> -140.88025 -491.94784 0.00000 -273.15520 0.00000 DYNA PRESS> 0.00000 -79.79191 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 -411.43178 268.53299 -679.96477 325.22732 DYNA PROP> 19.34173 -408.25842 274.42549 3.17336 266.93606 DYNA INTERN> 63.90077 97.68022 0.00000 37.85600 30.57133 DYNA EXTERN> -164.62656 -471.66065 0.00000 -273.68589 0.00000 DYNA PRESS> 0.00000 -177.95738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.71985 243.89627 -654.61611 295.38913 AVER PROP> 20.81299 -408.41894 250.79504 2.30091 248.35553 AVER INTERN> 79.06140 108.37972 0.00000 34.79683 35.35238 AVER EXTERN> -158.74694 -481.59773 0.00000 -271.86178 0.00000 AVER PRESS> 0.00000 -165.57035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 626.00000 0.38978 8.76796 9.01462 10.61911 FLUC PROP> 0.61482 0.11786 8.54559 0.40564 235.89119 FLUC INTERN> 5.54853 7.24285 0.00000 4.98673 4.22023 FLUC EXTERN> 7.35249 7.23432 0.00000 2.34321 0.00000 FLUC PRESS> 0.00000 157.26080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.73916212E-04 -1.73916212E-04 E AT STEP 0 : -408.33189 -408.33189 CORR. COEFFICIENT : -0.42597747 -0.42597747 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.43178 268.53299 -679.96477 325.22732 DYNA PROP> 19.34173 -410.77681 274.42549 0.65497 266.93606 DYNA INTERN> 63.90077 97.68022 0.00000 37.85600 30.57133 DYNA EXTERN> -164.62656 -471.66065 0.00000 -273.68589 0.00000 DYNA PRESS> 0.00000 -177.95738 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 -410.15390 233.18320 -643.33709 282.41425 DYNA PROP> 21.57064 -408.27246 240.40746 1.88144 461.86781 DYNA INTERN> 79.05440 110.73385 0.00000 36.05830 33.63431 DYNA EXTERN> -163.01237 -472.07817 0.00000 -267.72740 0.00000 DYNA PRESS> 0.00000 -307.91187 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 -411.37885 249.79578 -661.17463 302.53419 DYNA PROP> 20.12764 -408.26899 256.19388 3.10986 347.98520 DYNA INTERN> 73.93664 115.49760 0.00000 36.61235 26.97022 DYNA EXTERN> -171.44395 -466.68618 0.00000 -276.06132 0.00000 DYNA PRESS> 0.00000 -231.99013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37885 249.79578 -661.17463 302.53419 DYNA PROP> 20.12764 -406.86140 256.19388 4.51745 347.98520 DYNA INTERN> 73.93664 115.49760 0.00000 36.61235 26.97022 DYNA EXTERN> -171.44395 -466.68618 0.00000 -276.06132 0.00000 DYNA PRESS> 0.00000 -231.99013 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 -411.10868 248.57201 -659.68069 301.05205 DYNA PROP> 20.31411 -408.31977 255.28048 2.78890 -121.08630 DYNA INTERN> 64.79509 110.39880 0.00000 28.81351 40.30778 DYNA EXTERN> -142.68454 -492.48086 0.00000 -268.83046 0.00000 DYNA PRESS> 0.00000 80.72420 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 -410.91974 243.04728 -653.96702 294.36090 DYNA PROP> 20.43463 -408.20060 249.77356 2.71915 173.05731 DYNA INTERN> 73.94618 112.83431 0.00000 26.57206 33.93673 DYNA EXTERN> -148.66833 -484.31322 0.00000 -268.27475 0.00000 DYNA PRESS> 0.00000 -115.37154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.91974 243.04728 -653.96702 294.36090 DYNA PROP> 20.43463 -407.32769 249.77356 3.59205 173.05731 DYNA INTERN> 73.94618 112.83431 0.00000 26.57206 33.93673 DYNA EXTERN> -148.66833 -484.31322 0.00000 -268.27475 0.00000 DYNA PRESS> 0.00000 -115.37154 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 -410.61957 247.03085 -657.65042 299.18551 DYNA PROP> 20.99496 -408.40402 254.19397 2.21555 280.57525 DYNA INTERN> 81.44608 99.13233 0.00000 32.34466 32.94084 DYNA EXTERN> -145.44444 -487.35884 0.00000 -270.71105 0.00000 DYNA PRESS> 0.00000 -187.05017 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 -411.21876 242.05551 -653.27427 293.15974 DYNA PROP> 20.89385 -408.46642 248.80659 2.75234 215.17078 DYNA INTERN> 76.82956 113.56860 0.00000 27.46730 38.56176 DYNA EXTERN> -151.32510 -482.56776 0.00000 -275.80864 0.00000 DYNA PRESS> 0.00000 -143.44719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.21876 242.05551 -653.27427 293.15974 DYNA PROP> 20.89385 -407.89281 248.80659 3.32595 215.17078 DYNA INTERN> 76.82956 113.56860 0.00000 27.46730 38.56176 DYNA EXTERN> -151.32510 -482.56776 0.00000 -275.80864 0.00000 DYNA PRESS> 0.00000 -143.44719 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 -410.80638 246.28956 -657.09594 298.28771 DYNA PROP> 20.43045 -408.38932 253.12307 2.41706 376.32016 DYNA INTERN> 81.37724 114.53987 0.00000 32.64624 31.32893 DYNA EXTERN> -166.10665 -479.72043 0.00000 -271.16116 0.00000 DYNA PRESS> 0.00000 -250.88011 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 -411.11600 239.73656 -650.85256 290.35121 DYNA PROP> 20.79269 -408.44486 246.51389 2.67114 235.25125 DYNA INTERN> 85.68956 103.97120 0.00000 35.59448 30.14260 DYNA EXTERN> -155.69965 -479.98886 0.00000 -270.56190 0.00000 DYNA PRESS> 0.00000 -156.83417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.11600 239.73656 -650.85256 290.35121 DYNA PROP> 20.79269 -410.33870 246.51389 0.77729 235.25125 DYNA INTERN> 85.68956 103.97120 0.00000 35.59448 30.14260 DYNA EXTERN> -155.69965 -479.98886 0.00000 -270.56190 0.00000 DYNA PRESS> 0.00000 -156.83417 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 -411.22360 248.45863 -659.68223 300.91473 DYNA PROP> 20.95225 -408.45668 255.08928 2.76692 652.02716 DYNA INTERN> 88.23770 91.30425 0.00000 36.26296 35.61099 DYNA EXTERN> -168.08173 -468.64959 0.00000 -274.36680 0.00000 DYNA PRESS> 0.00000 -434.68477 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 -410.49763 240.05155 -650.54918 290.73270 DYNA PROP> 21.54373 -408.25104 247.25766 2.24659 -181.06983 DYNA INTERN> 86.99646 104.14579 0.00000 32.68931 36.44415 DYNA EXTERN> -158.91799 -482.67378 0.00000 -269.23312 0.00000 DYNA PRESS> 0.00000 120.71322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.71581 241.57982 -652.29563 292.58362 AVER PROP> 20.94809 -408.37851 248.59221 2.33730 247.02710 AVER INTERN> 79.56236 109.43336 0.00000 33.82040 34.31796 AVER EXTERN> -156.41525 -482.09215 0.00000 -270.92231 0.00000 AVER PRESS> 0.00000 -164.68474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 628.00000 0.41714 8.53788 8.79684 10.34045 FLUC PROP> 0.68413 0.09242 8.28612 0.44609 279.50282 FLUC INTERN> 6.57030 6.59779 0.00000 4.24533 3.71121 FLUC EXTERN> 7.39330 6.95418 0.00000 2.66443 0.00000 FLUC PRESS> 0.00000 186.33521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.26484620E-04 -1.26484620E-04 E AT STEP 0 : -408.31520 -408.31520 CORR. COEFFICIENT : -0.39505927 -0.39505927 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.49763 240.05155 -650.54918 290.73270 DYNA PROP> 21.54373 -407.63889 247.25766 2.85874 -181.06983 DYNA INTERN> 86.99646 104.14579 0.00000 32.68931 36.44415 DYNA EXTERN> -158.91799 -482.67378 0.00000 -269.23312 0.00000 DYNA PRESS> 0.00000 120.71322 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 -410.28592 239.62635 -649.91227 290.21772 DYNA PROP> 22.00409 -408.30045 247.16331 1.98547 46.49603 DYNA INTERN> 79.98191 104.60152 0.00000 32.40665 39.49366 DYNA EXTERN> -143.49543 -497.26622 0.00000 -265.63435 0.00000 DYNA PRESS> 0.00000 -30.99735 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 -410.59066 237.66590 -648.25656 287.84337 DYNA PROP> 21.51974 -408.22509 245.02753 2.36557 412.37911 DYNA INTERN> 80.89486 132.84769 0.00000 27.29077 30.45860 DYNA EXTERN> -176.69854 -472.65587 0.00000 -270.39407 0.00000 DYNA PRESS> 0.00000 -274.91941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.59066 237.66590 -648.25656 287.84337 DYNA PROP> 21.51974 -407.71816 245.02753 2.87251 412.37911 DYNA INTERN> 80.89486 132.84769 0.00000 27.29077 30.45860 DYNA EXTERN> -176.69854 -472.65587 0.00000 -270.39407 0.00000 DYNA PRESS> 0.00000 -274.91941 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 -410.25015 237.58839 -647.83854 287.74950 DYNA PROP> 22.23913 -408.30353 245.13006 1.94662 35.35950 DYNA INTERN> 88.43081 111.48802 0.00000 31.86134 27.27185 DYNA EXTERN> -147.98780 -486.81122 0.00000 -272.09154 0.00000 DYNA PRESS> 0.00000 -23.57300 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 -409.88439 246.15536 -656.03975 298.12518 DYNA PROP> 22.39570 -408.29634 253.98812 1.58805 622.23820 DYNA INTERN> 92.21373 110.38821 0.00000 34.00388 30.24953 DYNA EXTERN> -168.40811 -479.92815 0.00000 -274.55884 0.00000 DYNA PRESS> 0.00000 -414.82547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88439 246.15536 -656.03975 298.12518 DYNA PROP> 22.39570 -408.13915 253.98812 1.74524 622.23820 DYNA INTERN> 92.21373 110.38821 0.00000 34.00388 30.24953 DYNA EXTERN> -168.40811 -479.92815 0.00000 -274.55884 0.00000 DYNA PRESS> 0.00000 -414.82547 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 -409.77918 241.07076 -650.84994 291.96709 DYNA PROP> 21.76456 -408.04382 248.73834 1.73536 128.54346 DYNA INTERN> 85.83553 111.11369 0.00000 32.21791 28.36846 DYNA EXTERN> -159.37829 -481.49646 0.00000 -267.51078 0.00000 DYNA PRESS> 0.00000 -85.69564 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 -410.62360 251.64136 -662.26496 304.76942 DYNA PROP> 20.60032 -407.97377 258.43753 2.64983 418.20316 DYNA INTERN> 76.36673 105.06550 0.00000 36.64106 34.34732 DYNA EXTERN> -156.94377 -488.42776 0.00000 -269.31405 0.00000 DYNA PRESS> 0.00000 -278.80210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.62360 251.64136 -662.26496 304.76942 DYNA PROP> 20.60032 -407.77272 258.43753 2.85088 418.20316 DYNA INTERN> 76.36673 105.06550 0.00000 36.64106 34.34732 DYNA EXTERN> -156.94377 -488.42776 0.00000 -269.31405 0.00000 DYNA PRESS> 0.00000 -278.80210 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 -410.27008 240.86513 -651.13521 291.71804 DYNA PROP> 21.03221 -408.00033 248.05941 2.26975 407.40575 DYNA INTERN> 71.67152 117.47521 0.00000 43.93371 37.20265 DYNA EXTERN> -165.64244 -485.61624 0.00000 -270.15961 0.00000 DYNA PRESS> 0.00000 -271.60384 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 -410.94087 234.65998 -645.60085 284.20282 DYNA PROP> 21.46079 -408.08398 241.55203 2.85689 16.90514 DYNA INTERN> 79.90944 106.34844 0.00000 41.40722 27.78200 DYNA EXTERN> -146.88342 -481.08705 0.00000 -273.07748 0.00000 DYNA PRESS> 0.00000 -11.27009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.94087 234.65998 -645.60085 284.20282 DYNA PROP> 21.46079 -405.83878 241.55203 5.10209 16.90514 DYNA INTERN> 79.90944 106.34844 0.00000 41.40722 27.78200 DYNA EXTERN> -146.88342 -481.08705 0.00000 -273.07748 0.00000 DYNA PRESS> 0.00000 -11.27009 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 -411.48105 252.20180 -663.68284 305.44818 DYNA PROP> 19.87454 -408.07820 258.51328 3.40285 -268.37453 DYNA INTERN> 66.22116 101.17102 0.00000 44.84529 35.99311 DYNA EXTERN> -154.62887 -487.73191 0.00000 -269.55264 0.00000 DYNA PRESS> 0.00000 178.91636 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 -410.97076 246.99335 -657.96411 299.14009 DYNA PROP> 20.93596 -408.24120 253.98217 2.72956 256.71597 DYNA INTERN> 80.53541 109.35280 0.00000 36.92568 31.19425 DYNA EXTERN> -154.84873 -490.97663 0.00000 -270.14689 0.00000 DYNA PRESS> 0.00000 -171.14398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.53670 242.32287 -652.85958 293.48356 AVER PROP> 21.35790 -408.15005 249.48164 2.38665 232.68902 AVER INTERN> 82.88763 107.72504 0.00000 37.37214 32.05500 AVER EXTERN> -157.47218 -485.03637 0.00000 -270.39085 0.00000 AVER PRESS> 0.00000 -155.12601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 630.00000 0.38283 8.78431 9.00824 10.63890 FLUC PROP> 0.61670 0.12569 8.59181 0.39177 265.47632 FLUC INTERN> 6.14899 7.55401 0.00000 5.18112 4.24559 FLUC EXTERN> 7.19554 6.74727 0.00000 2.47681 0.00000 FLUC PRESS> 0.00000 176.98421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26846405E-04 2.26846405E-04 E AT STEP 0 : -408.26359 -408.26359 CORR. COEFFICIENT : 0.52100177 0.52100177 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.97076 246.99335 -657.96411 299.14009 DYNA PROP> 20.93596 -407.68166 253.98217 3.28910 256.71597 DYNA INTERN> 80.53541 109.35280 0.00000 36.92568 31.19425 DYNA EXTERN> -154.84873 -490.97663 0.00000 -270.14689 0.00000 DYNA PRESS> 0.00000 -171.14398 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 -411.43749 249.26910 -660.70659 301.89631 DYNA PROP> 20.64662 -408.35404 255.96353 3.08345 323.16002 DYNA INTERN> 76.91556 101.54726 0.00000 35.62204 31.06079 DYNA EXTERN> -151.59781 -482.64377 0.00000 -271.61066 0.00000 DYNA PRESS> 0.00000 -215.44002 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 -410.65663 231.79252 -642.44915 280.72997 DYNA PROP> 21.36418 -408.30620 239.13960 2.35043 256.04807 DYNA INTERN> 80.53702 115.50114 0.00000 34.25970 41.42774 DYNA EXTERN> -165.29123 -484.46559 0.00000 -264.41792 0.00000 DYNA PRESS> 0.00000 -170.69871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.65663 231.79252 -642.44915 280.72997 DYNA PROP> 21.36418 -407.84261 239.13960 2.81402 256.04807 DYNA INTERN> 80.53702 115.50114 0.00000 34.25970 41.42774 DYNA EXTERN> -165.29123 -484.46559 0.00000 -264.41792 0.00000 DYNA PRESS> 0.00000 -170.69871 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 -410.78585 238.17313 -648.95898 288.45769 DYNA PROP> 21.48008 -408.21958 245.37099 2.56627 -246.32711 DYNA INTERN> 82.38507 106.34454 0.00000 40.65402 30.73556 DYNA EXTERN> -167.58234 -472.47661 0.00000 -269.01922 0.00000 DYNA PRESS> 0.00000 164.21807 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 -410.60967 236.23196 -646.84163 286.10669 DYNA PROP> 21.65561 -408.42192 243.78616 2.18775 -194.07043 DYNA INTERN> 87.74092 101.55271 0.00000 39.44427 36.20489 DYNA EXTERN> -149.10370 -492.02679 0.00000 -270.65392 0.00000 DYNA PRESS> 0.00000 129.38028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.60967 236.23196 -646.84163 286.10669 DYNA PROP> 21.65561 -406.30603 243.78616 4.30364 -194.07043 DYNA INTERN> 87.74092 101.55271 0.00000 39.44427 36.20489 DYNA EXTERN> -149.10370 -492.02679 0.00000 -270.65392 0.00000 DYNA PRESS> 0.00000 129.38028 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 -411.10209 244.12351 -655.22560 295.66435 DYNA PROP> 22.13234 -408.58798 251.54615 2.51412 530.29841 DYNA INTERN> 80.13039 110.51502 0.00000 41.85827 34.20870 DYNA EXTERN> -176.63685 -466.44524 0.00000 -278.85589 0.00000 DYNA PRESS> 0.00000 -353.53227 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 -410.78742 255.75584 -666.54326 309.75257 DYNA PROP> 22.46727 -408.38867 263.35931 2.39875 308.17904 DYNA INTERN> 82.30612 102.88432 0.00000 29.45543 36.24403 DYNA EXTERN> -160.07939 -487.58918 0.00000 -269.76458 0.00000 DYNA PRESS> 0.00000 -205.45270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.78742 255.75584 -666.54326 309.75257 DYNA PROP> 22.46727 -409.21405 263.35931 1.57337 308.17904 DYNA INTERN> 82.30612 102.88432 0.00000 29.45543 36.24403 DYNA EXTERN> -160.07939 -487.58918 0.00000 -269.76458 0.00000 DYNA PRESS> 0.00000 -205.45270 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 -411.06083 246.97568 -658.03651 299.11869 DYNA PROP> 21.28377 -408.42799 254.13169 2.63284 312.76509 DYNA INTERN> 84.21273 104.94836 0.00000 30.21725 32.82893 DYNA EXTERN> -153.50683 -484.31375 0.00000 -272.42322 0.00000 DYNA PRESS> 0.00000 -208.51006 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 -410.90016 243.02130 -653.92146 294.32944 DYNA PROP> 21.82959 -408.50683 250.34155 2.39333 172.01909 DYNA INTERN> 86.00185 104.21528 0.00000 37.43589 32.28091 DYNA EXTERN> -154.15429 -487.85963 0.00000 -271.84147 0.00000 DYNA PRESS> 0.00000 -114.67939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.90016 243.02130 -653.92146 294.32944 DYNA PROP> 21.82959 -411.16929 250.34155 -0.26913 172.01909 DYNA INTERN> 86.00185 104.21528 0.00000 37.43589 32.28091 DYNA EXTERN> -154.15429 -487.85963 0.00000 -271.84147 0.00000 DYNA PRESS> 0.00000 -114.67939 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 -410.99109 248.10415 -659.09524 300.48541 DYNA PROP> 21.70935 -408.56168 255.46813 2.42941 764.05423 DYNA INTERN> 89.34905 102.05624 0.00000 34.12823 27.57084 DYNA EXTERN> -157.09270 -478.58487 0.00000 -276.52202 0.00000 DYNA PRESS> 0.00000 -509.36948 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 -410.94531 238.22349 -649.16880 288.51868 DYNA PROP> 21.55772 -408.30126 245.32147 2.64405 444.23592 DYNA INTERN> 83.20770 102.62557 0.00000 36.26260 40.61844 DYNA EXTERN> -160.71363 -482.31658 0.00000 -268.85290 0.00000 DYNA PRESS> 0.00000 -296.15728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.85284 242.60847 -653.46130 293.82944 AVER PROP> 21.75383 -408.40375 249.95872 2.44909 273.34411 AVER INTERN> 83.50609 106.83080 0.00000 36.58494 32.29352 AVER EXTERN> -159.94647 -481.37804 0.00000 -271.35214 0.00000 AVER PRESS> 0.00000 -182.22941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 632.00000 0.41232 8.24486 8.51002 9.98556 FLUC PROP> 0.67087 0.10838 7.99926 0.43368 252.75828 FLUC INTERN> 6.19452 6.44458 0.00000 4.27468 3.58651 FLUC EXTERN> 5.91429 6.30533 0.00000 3.28677 0.00000 FLUC PRESS> 0.00000 168.50552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.36000948E-04 -1.36000948E-04 E AT STEP 0 : -408.33568 -408.33568 CORR. COEFFICIENT : -0.36224399 -0.36224399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.94531 238.22349 -649.16880 288.51868 DYNA PROP> 21.55772 -410.48101 245.32147 0.46430 444.23592 DYNA INTERN> 83.20770 102.62557 0.00000 36.26260 40.61844 DYNA EXTERN> -160.71363 -482.31658 0.00000 -268.85290 0.00000 DYNA PRESS> 0.00000 -296.15728 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 -411.26478 246.67587 -657.94066 298.75559 DYNA PROP> 20.90772 -408.06893 253.28419 3.19585 -78.37780 DYNA INTERN> 79.05218 105.52761 0.00000 30.81402 32.37627 DYNA EXTERN> -165.54220 -473.82621 0.00000 -266.34232 0.00000 DYNA PRESS> 0.00000 52.25187 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 -410.46944 242.36606 -652.83549 293.53586 DYNA PROP> 21.41672 -408.11241 249.56338 2.35703 399.82741 DYNA INTERN> 82.81454 103.03875 0.00000 33.41247 35.02909 DYNA EXTERN> -165.33497 -479.52397 0.00000 -262.27141 0.00000 DYNA PRESS> 0.00000 -266.55161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.46944 242.36606 -652.83549 293.53586 DYNA PROP> 21.41672 -411.00896 249.56338 -0.53952 399.82741 DYNA INTERN> 82.81454 103.03875 0.00000 33.41247 35.02909 DYNA EXTERN> -165.33497 -479.52397 0.00000 -262.27141 0.00000 DYNA PRESS> 0.00000 -266.55161 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 -410.94929 250.24126 -661.19055 303.07372 DYNA PROP> 20.54931 -408.03418 256.85974 2.91510 282.23397 DYNA INTERN> 71.34397 99.92371 0.00000 37.64533 34.51698 DYNA EXTERN> -167.26342 -475.69257 0.00000 -261.66455 0.00000 DYNA PRESS> 0.00000 -188.15598 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 -410.24432 239.92844 -650.17276 290.58359 DYNA PROP> 21.64884 -408.18804 247.17925 2.05628 86.08458 DYNA INTERN> 79.50704 109.49071 0.00000 30.51908 32.45540 DYNA EXTERN> -157.25916 -481.18075 0.00000 -263.70508 0.00000 DYNA PRESS> 0.00000 -57.38972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24432 239.92844 -650.17276 290.58359 DYNA PROP> 21.64884 -409.50919 247.17925 0.73513 86.08458 DYNA INTERN> 79.50704 109.49071 0.00000 30.51908 32.45540 DYNA EXTERN> -157.25916 -481.18075 0.00000 -263.70508 0.00000 DYNA PRESS> 0.00000 -57.38972 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 -411.04674 267.24226 -678.28900 323.66408 DYNA PROP> 19.96609 -408.13723 273.68884 2.90950 47.13402 DYNA INTERN> 67.96488 98.80260 0.00000 32.01791 42.79509 DYNA EXTERN> -170.30058 -487.48757 0.00000 -262.08133 0.00000 DYNA PRESS> 0.00000 -31.42268 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 -410.29116 231.92707 -642.21823 280.89292 DYNA PROP> 21.77559 -408.29560 239.29384 1.99556 195.37663 DYNA INTERN> 84.87087 113.71697 0.00000 39.44275 30.89926 DYNA EXTERN> -159.15723 -489.36075 0.00000 -262.63010 0.00000 DYNA PRESS> 0.00000 -130.25108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29116 231.92707 -642.21823 280.89292 DYNA PROP> 21.77559 -409.92835 239.29384 0.36282 195.37663 DYNA INTERN> 84.87087 113.71697 0.00000 39.44275 30.89926 DYNA EXTERN> -159.15723 -489.36075 0.00000 -262.63010 0.00000 DYNA PRESS> 0.00000 -130.25108 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 -411.33330 252.09612 -663.42942 305.32018 DYNA PROP> 20.27946 -408.47864 258.56611 2.85467 -185.45343 DYNA INTERN> 74.52064 98.51285 0.00000 40.77006 29.89613 DYNA EXTERN> -152.19344 -488.86426 0.00000 -266.07140 0.00000 DYNA PRESS> 0.00000 123.63562 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 -410.11507 239.71335 -649.82843 290.32310 DYNA PROP> 22.51209 -408.49856 247.31508 1.61651 920.80015 DYNA INTERN> 90.58881 105.55585 0.00000 45.24543 34.90791 DYNA EXTERN> -177.38943 -477.93164 0.00000 -270.80536 0.00000 DYNA PRESS> 0.00000 -613.86676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03408 OLD TEMPERATURE - 290.3231 NEW TEMPERATURE - 310.4464 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.5825533 VELOCITY : 8.00951761E-15 -5.95900030E-15 5.14013035E-03 ANGULAR MOMENTUM : 486.45788 -19.163338 -8.13538914E-11 KINETIC ENERGY : 4.64634094E-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> 316800 633.60000 -393.72594 256.10249 -649.82843 310.17240 DYNA PROP> 22.51209 -391.19354 263.70922 2.53240 923.11404 DYNA INTERN> 90.58881 105.55585 0.00000 45.24543 34.90791 DYNA EXTERN> -177.38943 -477.93164 0.00000 -270.80536 0.00000 DYNA PRESS> 0.00000 -615.40936 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 -394.38706 262.68829 -657.07535 318.14864 DYNA PROP> 21.56813 -391.60888 269.55761 2.77818 -114.19457 DYNA INTERN> 79.27698 106.31923 0.00000 38.64693 30.09259 DYNA EXTERN> -164.48942 -481.41652 0.00000 -265.50514 0.00000 DYNA PRESS> 0.00000 76.12971 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 -393.67909 239.62916 -633.30825 290.22113 DYNA PROP> 21.88678 -391.63570 247.02380 2.04339 -142.86615 DYNA INTERN> 82.34166 105.10088 0.00000 38.32631 38.03654 DYNA EXTERN> -150.72839 -478.51953 0.00000 -267.86573 0.00000 DYNA PRESS> 0.00000 95.24410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.25632 244.13750 -651.39382 295.68130 AVER PROP> 21.48410 -404.87628 251.27838 2.38003 231.60769 AVER INTERN> 81.47787 106.32901 0.00000 37.64251 34.35478 AVER EXTERN> -163.50014 -482.26203 0.00000 -265.43582 0.00000 AVER PRESS> 0.00000 -154.40513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 634.00000 6.64716 9.80529 9.91478 11.87544 FLUC PROP> 0.75834 6.64412 9.55761 0.49009 231.52538 FLUC INTERN> 6.48587 6.90664 0.00000 4.65783 4.00322 FLUC EXTERN> 7.04568 6.74229 0.00000 2.56599 0.00000 FLUC PRESS> 0.00000 154.35025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.57492726E-02 1.57492726E-02 E AT STEP 0 : -412.75879 -412.75879 CORR. COEFFICIENT : 0.68427751 0.68427751 VELOCITIES HAVE BEEN SCALED - 0.98590 OLD TEMPERATURE - 290.2211 NEW TEMPERATURE - 282.0940 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.5848028 VELOCITY : -3.69707862E-15 -3.59572858E-15 -3.62365766E-04 ANGULAR MOMENTUM : -1.5822943 -15.486187 1.45284197E-11 KINETIC ENERGY : 2.30917652E-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> 317000 634.00000 -400.38987 232.91839 -633.30825 282.09354 DYNA PROP> 21.88678 -397.92931 240.31173 2.46055 -143.56575 DYNA INTERN> 82.34166 105.10088 0.00000 38.32631 38.03654 DYNA EXTERN> -150.72839 -478.51953 0.00000 -267.86573 0.00000 DYNA PRESS> 0.00000 95.71050 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 -400.86050 241.91979 -642.78028 292.99537 DYNA PROP> 21.30598 -398.29492 248.91660 2.56557 259.28939 DYNA INTERN> 85.01284 103.60659 0.00000 33.12036 37.73268 DYNA EXTERN> -159.60617 -475.53051 0.00000 -267.11607 0.00000 DYNA PRESS> 0.00000 -172.85959 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 -400.46629 242.85571 -643.32200 294.12888 DYNA PROP> 22.16625 -398.51391 250.29662 1.95238 569.34953 DYNA INTERN> 83.58463 102.16749 0.00000 36.46362 41.55871 DYNA EXTERN> -162.01546 -475.94429 0.00000 -269.13668 0.00000 DYNA PRESS> 0.00000 -379.56635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.46629 242.85571 -643.32200 294.12888 DYNA PROP> 22.16625 -401.54251 250.29662 -1.07623 569.34953 DYNA INTERN> 83.58463 102.16749 0.00000 36.46362 41.55871 DYNA EXTERN> -162.01546 -475.94429 0.00000 -269.13668 0.00000 DYNA PRESS> 0.00000 -379.56635 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 -401.22924 265.36533 -666.59457 321.39087 DYNA PROP> 20.71490 -398.53469 271.94460 2.69455 301.32907 DYNA INTERN> 78.04775 101.05375 0.00000 40.43116 33.68626 DYNA EXTERN> -160.36719 -487.03159 0.00000 -272.41471 0.00000 DYNA PRESS> 0.00000 -200.88605 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 -400.31453 218.93914 -619.25367 265.16290 DYNA PROP> 21.94068 -398.60163 226.45571 1.71290 -234.79772 DYNA INTERN> 85.82814 111.51411 0.00000 43.77754 43.08679 DYNA EXTERN> -147.73593 -482.97398 0.00000 -272.75034 0.00000 DYNA PRESS> 0.00000 156.53181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.31453 218.93914 -619.25367 265.16290 DYNA PROP> 21.94068 -397.33733 226.45571 2.97720 -234.79772 DYNA INTERN> 85.82814 111.51411 0.00000 43.77754 43.08679 DYNA EXTERN> -147.73593 -482.97398 0.00000 -272.75034 0.00000 DYNA PRESS> 0.00000 156.53181 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 -400.56950 241.67548 -642.24497 292.69948 DYNA PROP> 22.01662 -398.63149 249.11095 1.93800 457.43668 DYNA INTERN> 90.73999 106.02560 0.00000 31.01288 37.29959 DYNA EXTERN> -149.59788 -486.11358 0.00000 -271.61158 0.00000 DYNA PRESS> 0.00000 -304.95779 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 -400.85387 241.63149 -642.48537 292.64621 DYNA PROP> 21.17714 -398.48914 248.86288 2.36473 319.16319 DYNA INTERN> 79.04421 110.93124 0.00000 39.79487 40.88077 DYNA EXTERN> -151.29760 -487.85079 0.00000 -273.98806 0.00000 DYNA PRESS> 0.00000 -212.77546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.85387 241.63149 -642.48537 292.64621 DYNA PROP> 21.17714 -399.41454 248.86288 1.43933 319.16319 DYNA INTERN> 79.04421 110.93124 0.00000 39.79487 40.88077 DYNA EXTERN> -151.29760 -487.85079 0.00000 -273.98806 0.00000 DYNA PRESS> 0.00000 -212.77546 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 -400.95373 236.84903 -637.80276 286.85405 DYNA PROP> 20.79633 -398.31357 243.77098 2.64016 162.69754 DYNA INTERN> 74.50303 102.52345 0.00000 51.09006 37.58155 DYNA EXTERN> -148.20449 -488.53074 0.00000 -266.76563 0.00000 DYNA PRESS> 0.00000 -108.46503 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 -400.96947 256.07259 -657.04205 310.13619 DYNA PROP> 20.69786 -398.14102 262.69921 2.82845 -24.31537 DYNA INTERN> 83.62183 101.72578 0.00000 35.37159 33.19053 DYNA EXTERN> -154.55903 -488.91604 0.00000 -267.47671 0.00000 DYNA PRESS> 0.00000 16.21024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.96947 256.07259 -657.04205 310.13619 DYNA PROP> 20.69786 -397.81975 262.69921 3.14972 -24.31537 DYNA INTERN> 83.62183 101.72578 0.00000 35.37159 33.19053 DYNA EXTERN> -154.55903 -488.91604 0.00000 -267.47671 0.00000 DYNA PRESS> 0.00000 16.21024 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 -399.68549 237.03291 -636.71840 287.07674 DYNA PROP> 22.05167 -398.07916 244.66489 1.60633 -312.78945 DYNA INTERN> 80.55066 118.62957 0.00000 31.44066 37.23514 DYNA EXTERN> -152.41356 -491.96751 0.00000 -260.19336 0.00000 DYNA PRESS> 0.00000 208.52630 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 -401.01861 242.15018 -643.16880 293.27441 DYNA PROP> 20.24957 -398.31300 248.73078 2.70562 -300.97234 DYNA INTERN> 76.23588 103.71604 0.00000 48.94567 35.22184 DYNA EXTERN> -151.60133 -491.53146 0.00000 -264.15545 0.00000 DYNA PRESS> 0.00000 200.64823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.76189 247.44391 -648.20580 299.68578 AVER PROP> 21.24970 -398.40216 254.52041 2.35974 243.82048 AVER INTERN> 80.43180 107.77780 0.00000 38.54371 35.10871 AVER EXTERN> -156.91465 -483.84589 0.00000 -269.30729 0.00000 AVER PRESS> 0.00000 -162.54698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 636.00000 0.41935 9.10405 9.31271 11.02615 FLUC PROP> 0.65989 0.16862 8.87767 0.41902 250.03195 FLUC INTERN> 5.90522 7.01435 0.00000 5.15264 3.92792 FLUC EXTERN> 7.05484 8.33645 0.00000 4.16589 0.00000 FLUC PRESS> 0.00000 166.68796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.99863226E-04 1.99863226E-04 E AT STEP 0 : -398.50219 -398.50219 CORR. COEFFICIENT : 0.34215936 0.34215936 VELOCITIES HAVE BEEN SCALED - 0.98742 OLD TEMPERATURE - 293.2744 NEW TEMPERATURE - 285.9427 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8102888 VELOCITY : -5.29386059E-15 -1.13435022E-14 -7.31222434E-03 ANGULAR MOMENTUM : 225.50670 -97.800727 -1.06087779E-11 KINETIC ENERGY : 9.40290011E-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> 318000 636.00000 -407.21223 235.95657 -643.16880 285.77316 DYNA PROP> 20.24957 -405.01776 242.53596 2.19447 -301.68926 DYNA INTERN> 76.23588 103.71604 0.00000 48.94567 35.22184 DYNA EXTERN> -151.60133 -491.53146 0.00000 -264.15545 0.00000 DYNA PRESS> 0.00000 201.12617 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 -407.03950 249.08117 -656.12067 301.66870 DYNA PROP> 20.87113 -404.64806 256.11684 2.39144 365.38262 DYNA INTERN> 86.65996 99.14353 0.00000 32.87797 29.75150 DYNA EXTERN> -145.78403 -493.23813 0.00000 -265.53147 0.00000 DYNA PRESS> 0.00000 -243.58842 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 -407.56231 242.18351 -649.74582 293.31477 DYNA PROP> 20.88922 -404.67986 248.93573 2.88245 177.42585 DYNA INTERN> 75.74506 103.88673 0.00000 39.53314 35.58816 DYNA EXTERN> -157.40433 -477.22402 0.00000 -269.87056 0.00000 DYNA PRESS> 0.00000 -118.28390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.56231 242.18351 -649.74582 293.31477 DYNA PROP> 20.88922 -402.41222 248.93573 5.15008 177.42585 DYNA INTERN> 75.74506 103.88673 0.00000 39.53314 35.58816 DYNA EXTERN> -157.40433 -477.22402 0.00000 -269.87056 0.00000 DYNA PRESS> 0.00000 -118.28390 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 -407.66864 246.06833 -653.73697 298.01978 DYNA PROP> 20.58877 -404.73524 252.86843 2.93340 156.74215 DYNA INTERN> 78.57816 103.47417 0.00000 37.14004 32.92362 DYNA EXTERN> -153.99449 -482.65922 0.00000 -269.19924 0.00000 DYNA PRESS> 0.00000 -104.49477 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 -406.63163 225.58461 -632.21625 273.21141 DYNA PROP> 22.13396 -404.87553 233.30648 1.75611 139.15697 DYNA INTERN> 81.35126 124.25970 0.00000 39.19961 33.13846 DYNA EXTERN> -166.58154 -472.88434 0.00000 -270.69941 0.00000 DYNA PRESS> 0.00000 -92.77132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.63163 225.58461 -632.21625 273.21141 DYNA PROP> 22.13396 -407.38869 233.30648 -0.75705 139.15697 DYNA INTERN> 81.35126 124.25970 0.00000 39.19961 33.13846 DYNA EXTERN> -166.58154 -472.88434 0.00000 -270.69941 0.00000 DYNA PRESS> 0.00000 -92.77132 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 -406.53882 235.89753 -642.43635 285.70165 DYNA PROP> 22.40349 -404.84891 243.87254 1.68991 -21.14178 DYNA INTERN> 82.47777 110.92499 0.00000 34.28853 33.89931 DYNA EXTERN> -146.95784 -489.94050 0.00000 -267.12860 0.00000 DYNA PRESS> 0.00000 14.09452 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 -407.76787 248.66808 -656.43595 301.16840 DYNA PROP> 20.82639 -404.42079 255.36490 3.34708 352.25446 DYNA INTERN> 78.02836 101.96779 0.00000 32.13307 33.30301 DYNA EXTERN> -161.62229 -476.19160 0.00000 -264.05429 0.00000 DYNA PRESS> 0.00000 -234.83631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.76787 248.66808 -656.43595 301.16840 DYNA PROP> 20.82639 -403.13258 255.36490 4.63529 352.25446 DYNA INTERN> 78.02836 101.96779 0.00000 32.13307 33.30301 DYNA EXTERN> -161.62229 -476.19160 0.00000 -264.05429 0.00000 DYNA PRESS> 0.00000 -234.83631 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 -407.45489 248.12207 -655.57696 300.50711 DYNA PROP> 20.43565 -404.61177 254.92007 2.84312 211.47143 DYNA INTERN> 76.96519 112.52656 0.00000 29.67695 37.33350 DYNA EXTERN> -156.80541 -487.77267 0.00000 -267.50109 0.00000 DYNA PRESS> 0.00000 -140.98095 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 -407.28851 251.05594 -658.34445 304.06040 DYNA PROP> 21.02147 -404.70997 258.18309 2.57855 106.26173 DYNA INTERN> 72.07012 113.53968 0.00000 30.88681 30.66913 DYNA EXTERN> -154.92018 -483.27512 0.00000 -267.31489 0.00000 DYNA PRESS> 0.00000 -70.84115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28851 251.05594 -658.34445 304.06040 DYNA PROP> 21.02147 -408.69287 258.18309 -1.40435 106.26173 DYNA INTERN> 72.07012 113.53968 0.00000 30.88681 30.66913 DYNA EXTERN> -154.92018 -483.27512 0.00000 -267.31489 0.00000 DYNA PRESS> 0.00000 -70.84115 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 -407.03407 244.57870 -651.61278 296.21565 DYNA PROP> 21.41270 -404.63038 252.04624 2.40369 -23.42209 DYNA INTERN> 81.18490 111.95960 0.00000 40.33085 29.64258 DYNA EXTERN> -164.57960 -483.94489 0.00000 -266.20623 0.00000 DYNA PRESS> 0.00000 15.61473 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 -406.16437 235.87039 -642.03476 285.66878 DYNA PROP> 22.73924 -404.63335 244.05204 1.53103 94.50288 DYNA INTERN> 81.87216 126.34948 0.00000 36.17810 37.12267 DYNA EXTERN> -169.95246 -489.40853 0.00000 -264.19617 0.00000 DYNA PRESS> 0.00000 -63.00192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.10916 244.46812 -651.57728 296.08172 AVER PROP> 21.41032 -404.69333 251.71930 2.41583 268.69218 AVER INTERN> 81.87655 107.72649 0.00000 37.59930 32.81963 AVER EXTERN> -157.19096 -487.03786 0.00000 -267.37044 0.00000 AVER PRESS> 0.00000 -179.12812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 638.00000 0.44045 8.85247 9.12652 10.72146 FLUC PROP> 0.73022 0.11737 8.56713 0.46921 281.13934 FLUC INTERN> 6.66626 6.74199 0.00000 4.93127 3.84204 FLUC EXTERN> 7.29922 6.73468 0.00000 2.29216 0.00000 FLUC PRESS> 0.00000 187.42622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.08768675E-04 2.08768675E-04 E AT STEP 0 : -404.79782 -404.79782 CORR. COEFFICIENT : 0.51345763 0.51345763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16437 235.87039 -642.03476 285.66878 DYNA PROP> 22.73924 -404.74396 244.05204 1.42041 94.50288 DYNA INTERN> 81.87216 126.34948 0.00000 36.17810 37.12267 DYNA EXTERN> -169.95246 -489.40853 0.00000 -264.19617 0.00000 DYNA PRESS> 0.00000 -63.00192 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 -406.93313 239.47305 -646.40619 290.03206 DYNA PROP> 21.58442 -404.58466 247.19841 2.34848 405.65592 DYNA INTERN> 87.12578 109.22573 0.00000 35.32285 33.85529 DYNA EXTERN> -159.78219 -486.06078 0.00000 -266.09289 0.00000 DYNA PRESS> 0.00000 -270.43728 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 -407.63831 261.09853 -668.73684 316.22324 DYNA PROP> 20.97812 -404.61964 268.10423 3.01867 168.06335 DYNA INTERN> 76.36764 103.11664 0.00000 30.24098 32.46468 DYNA EXTERN> -142.76061 -506.06765 0.00000 -262.09852 0.00000 DYNA PRESS> 0.00000 -112.04224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.63831 261.09853 -668.73684 316.22324 DYNA PROP> 20.97812 -403.97021 268.10423 3.66810 168.06335 DYNA INTERN> 76.36764 103.11664 0.00000 30.24098 32.46468 DYNA EXTERN> -142.76061 -506.06765 0.00000 -262.09852 0.00000 DYNA PRESS> 0.00000 -112.04224 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 -407.17428 252.06995 -659.24423 305.28850 DYNA PROP> 22.35424 -404.86954 259.60072 2.30474 54.57546 DYNA INTERN> 80.71764 108.42399 0.00000 32.79952 34.74952 DYNA EXTERN> -155.01382 -494.55371 0.00000 -266.36737 0.00000 DYNA PRESS> 0.00000 -36.38364 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 -407.25409 230.42277 -637.67687 279.07103 DYNA PROP> 22.12564 -404.91874 237.83522 2.33535 224.06501 DYNA INTERN> 89.38922 109.51357 0.00000 41.17504 34.91415 DYNA EXTERN> -156.86352 -488.24296 0.00000 -267.56237 0.00000 DYNA PRESS> 0.00000 -149.37667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.25409 230.42277 -637.67687 279.07103 DYNA PROP> 22.12564 -404.45709 237.83522 2.79700 224.06501 DYNA INTERN> 89.38922 109.51357 0.00000 41.17504 34.91415 DYNA EXTERN> -156.86352 -488.24296 0.00000 -267.56237 0.00000 DYNA PRESS> 0.00000 -149.37667 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 -407.94421 246.87998 -654.82419 299.00279 DYNA PROP> 20.88443 -404.95855 253.69166 2.98565 668.11596 DYNA INTERN> 84.25313 106.05042 0.00000 35.78460 33.59373 DYNA EXTERN> -152.16068 -491.19702 0.00000 -271.14836 0.00000 DYNA PRESS> 0.00000 -445.41064 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 -406.67004 235.86871 -642.53875 285.66675 DYNA PROP> 21.96626 -404.89739 243.66135 1.77265 -40.41903 DYNA INTERN> 82.18936 113.84968 0.00000 34.01248 32.80783 DYNA EXTERN> -156.31144 -480.36348 0.00000 -268.72318 0.00000 DYNA PRESS> 0.00000 26.94602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.67004 235.86871 -642.53875 285.66675 DYNA PROP> 21.96626 -404.69759 243.66135 1.97245 -40.41903 DYNA INTERN> 82.18936 113.84968 0.00000 34.01248 32.80783 DYNA EXTERN> -156.31144 -480.36348 0.00000 -268.72318 0.00000 DYNA PRESS> 0.00000 26.94602 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 -407.03005 244.95498 -651.98504 296.67137 DYNA PROP> 21.28359 -404.92991 252.44284 2.10015 93.04143 DYNA INTERN> 77.62307 106.73243 0.00000 30.67654 42.74061 DYNA EXTERN> -169.92955 -471.97312 0.00000 -267.85502 0.00000 DYNA PRESS> 0.00000 -62.02762 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 -406.92378 248.94965 -655.87342 301.50941 DYNA PROP> 21.93012 -404.90052 256.59582 2.02326 11.34287 DYNA INTERN> 86.68326 109.36123 0.00000 25.87457 31.96435 DYNA EXTERN> -151.52898 -492.00003 0.00000 -266.22782 0.00000 DYNA PRESS> 0.00000 -7.56191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92378 248.94965 -655.87342 301.50941 DYNA PROP> 21.93012 -402.88729 256.59582 4.03649 11.34287 DYNA INTERN> 86.68326 109.36123 0.00000 25.87457 31.96435 DYNA EXTERN> -151.52898 -492.00003 0.00000 -266.22782 0.00000 DYNA PRESS> 0.00000 -7.56191 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 -407.71232 248.33753 -656.04985 300.76806 DYNA PROP> 21.55608 -405.05683 255.58828 2.65549 455.36556 DYNA INTERN> 83.71386 107.96794 0.00000 30.86942 33.88121 DYNA EXTERN> -159.46781 -480.11867 0.00000 -272.89580 0.00000 DYNA PRESS> 0.00000 -303.57704 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 -408.35373 254.35880 -662.71253 308.06057 DYNA PROP> 20.05218 -404.79929 260.60014 3.55444 196.97189 DYNA INTERN> 77.18476 98.97301 0.00000 37.39163 29.84116 DYNA EXTERN> -152.44736 -483.50018 0.00000 -270.15555 0.00000 DYNA PRESS> 0.00000 -131.31459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.29255 245.74222 -653.03477 297.62482 AVER PROP> 21.34371 -404.84881 253.06665 2.44374 244.88089 AVER INTERN> 80.60779 110.25354 0.00000 35.49690 34.21999 AVER EXTERN> -158.63438 -487.19854 0.00000 -267.78006 0.00000 AVER PRESS> 0.00000 -163.25393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 640.00000 0.46699 9.26311 9.52594 11.21880 FLUC PROP> 0.70973 0.15535 9.00369 0.48999 225.66102 FLUC INTERN> 6.27738 6.86091 0.00000 4.55948 3.83646 FLUC EXTERN> 7.05886 6.60109 0.00000 2.78827 0.00000 FLUC PRESS> 0.00000 150.44068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.22583346E-04 -4.22583346E-04 E AT STEP 0 : -404.63730 -404.63730 CORR. COEFFICIENT : -0.78523474 -0.78523474 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.35373 254.35880 -662.71253 308.06057 DYNA PROP> 20.05218 -404.90752 260.60014 3.44621 196.97189 DYNA INTERN> 77.18476 98.97301 0.00000 37.39163 29.84116 DYNA EXTERN> -152.44736 -483.50018 0.00000 -270.15555 0.00000 DYNA PRESS> 0.00000 -131.31459 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 -407.82289 244.52032 -652.34321 296.14494 DYNA PROP> 21.37253 -404.80695 251.49349 3.01594 459.41061 DYNA INTERN> 86.39580 97.98164 0.00000 37.85039 31.26968 DYNA EXTERN> -161.32051 -478.02847 0.00000 -266.49174 0.00000 DYNA PRESS> 0.00000 -306.27374 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 -406.56982 236.96002 -643.52984 286.98846 DYNA PROP> 22.19190 -404.89174 245.10817 1.67808 310.07602 DYNA INTERN> 82.91749 120.37506 0.00000 36.44962 32.50350 DYNA EXTERN> -168.40641 -478.89779 0.00000 -268.47131 0.00000 DYNA PRESS> 0.00000 -206.71734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.56982 236.96002 -643.52984 286.98846 DYNA PROP> 22.19190 -403.96736 245.10817 2.60246 310.07602 DYNA INTERN> 82.91749 120.37506 0.00000 36.44962 32.50350 DYNA EXTERN> -168.40641 -478.89779 0.00000 -268.47131 0.00000 DYNA PRESS> 0.00000 -206.71734 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 -407.30140 246.50334 -653.80474 298.54662 DYNA PROP> 20.96774 -404.97339 253.78862 2.32801 60.15470 DYNA INTERN> 78.59357 105.26349 0.00000 31.24275 29.59695 DYNA EXTERN> -151.73787 -476.31861 0.00000 -270.44502 0.00000 DYNA PRESS> 0.00000 -40.10314 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 -407.08842 218.59250 -625.68093 264.74309 DYNA PROP> 21.01428 -404.99512 226.40188 2.09331 9.78052 DYNA INTERN> 74.37627 124.81759 0.00000 34.74894 30.08626 DYNA EXTERN> -148.44778 -469.33633 0.00000 -271.92589 0.00000 DYNA PRESS> 0.00000 -6.52035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08842 218.59250 -625.68093 264.74309 DYNA PROP> 21.01428 -402.04812 226.40188 5.04030 9.78052 DYNA INTERN> 74.37627 124.81759 0.00000 34.74894 30.08626 DYNA EXTERN> -148.44778 -469.33633 0.00000 -271.92589 0.00000 DYNA PRESS> 0.00000 -6.52035 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 -406.80055 233.81605 -640.61660 283.18072 DYNA PROP> 21.95113 -404.99028 241.76136 1.81028 -313.18204 DYNA INTERN> 78.22428 118.76613 0.00000 38.58387 32.27559 DYNA EXTERN> -149.28266 -489.79447 0.00000 -269.38934 0.00000 DYNA PRESS> 0.00000 208.78803 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 -407.55580 236.02879 -643.58459 285.86063 DYNA PROP> 21.86877 -405.09564 243.56871 2.46016 380.75132 DYNA INTERN> 84.55818 114.51652 0.00000 38.44933 37.53002 DYNA EXTERN> -160.81129 -486.59770 0.00000 -271.22965 0.00000 DYNA PRESS> 0.00000 -253.83421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.55580 236.02879 -643.58459 285.86063 DYNA PROP> 21.86877 -404.30089 243.56871 3.25491 380.75132 DYNA INTERN> 84.55818 114.51652 0.00000 38.44933 37.53002 DYNA EXTERN> -160.81129 -486.59770 0.00000 -271.22965 0.00000 DYNA PRESS> 0.00000 -253.83421 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 -407.82115 251.35197 -659.17312 304.41893 DYNA PROP> 21.00844 -405.11936 258.51904 2.70179 260.35954 DYNA INTERN> 80.48162 102.47770 0.00000 34.17343 35.52972 DYNA EXTERN> -146.65596 -488.86727 0.00000 -276.31236 0.00000 DYNA PRESS> 0.00000 -173.57303 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 -406.86684 245.18963 -652.05647 296.95556 DYNA PROP> 21.85672 -404.88564 253.09743 1.98120 22.09489 DYNA INTERN> 83.70073 106.72987 0.00000 36.74732 33.42214 DYNA EXTERN> -160.64535 -479.20902 0.00000 -272.80215 0.00000 DYNA PRESS> 0.00000 -14.72993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.86684 245.18963 -652.05647 296.95556 DYNA PROP> 21.85672 -404.91787 253.09743 1.94897 22.09489 DYNA INTERN> 83.70073 106.72987 0.00000 36.74732 33.42214 DYNA EXTERN> -160.64535 -479.20902 0.00000 -272.80215 0.00000 DYNA PRESS> 0.00000 -14.72993 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 -407.69511 251.77418 -659.46929 304.93028 DYNA PROP> 19.84515 -404.73694 258.61308 2.95817 232.11878 DYNA INTERN> 67.87727 114.23908 0.00000 31.98334 37.61663 DYNA EXTERN> -160.25556 -482.72012 0.00000 -268.20993 0.00000 DYNA PRESS> 0.00000 -154.74586 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 -407.35424 238.24361 -645.59785 288.54306 DYNA PROP> 20.91673 -404.79358 245.55111 2.56066 677.47789 DYNA INTERN> 79.63154 116.80928 0.00000 31.86147 36.01009 DYNA EXTERN> -163.12878 -476.91480 0.00000 -269.86665 0.00000 DYNA PRESS> 0.00000 -451.65193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.39600 243.93406 -651.33006 295.43491 AVER PROP> 21.48448 -404.93143 251.33065 2.46457 253.34909 AVER INTERN> 82.01874 108.41422 0.00000 35.32263 33.02932 AVER EXTERN> -156.70527 -482.53582 0.00000 -270.87389 0.00000 AVER PRESS> 0.00000 -168.89939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 642.00000 0.44517 8.47743 8.73540 10.26724 FLUC PROP> 0.59814 0.14615 8.21436 0.45800 237.28229 FLUC INTERN> 6.33923 6.99114 0.00000 3.57195 3.96134 FLUC EXTERN> 6.59239 7.41149 0.00000 2.82379 0.00000 FLUC PRESS> 0.00000 158.18819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.13792037E-05 -2.13792037E-05 E AT STEP 0 : -404.92073 -404.92073 CORR. COEFFICIENT : -4.22279445E-02 -4.22279445E-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> 321000 642.00000 -407.35424 238.24361 -645.59785 288.54306 DYNA PROP> 20.91673 -404.35772 245.55111 2.99652 677.47789 DYNA INTERN> 79.63154 116.80928 0.00000 31.86147 36.01009 DYNA EXTERN> -163.12878 -476.91480 0.00000 -269.86665 0.00000 DYNA PRESS> 0.00000 -451.65193 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 -407.19538 242.18962 -649.38500 293.32217 DYNA PROP> 20.80344 -404.98822 249.50530 2.20716 37.86199 DYNA INTERN> 71.16149 117.22748 0.00000 40.27899 33.10109 DYNA EXTERN> -155.22720 -485.11471 0.00000 -270.81215 0.00000 DYNA PRESS> 0.00000 -25.24133 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 -407.11132 245.10878 -652.22010 296.85764 DYNA PROP> 22.30109 -404.97733 252.61298 2.13399 347.93924 DYNA INTERN> 91.86448 102.18345 0.00000 31.97041 30.22809 DYNA EXTERN> -155.78934 -481.16681 0.00000 -271.51039 0.00000 DYNA PRESS> 0.00000 -231.95949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.11132 245.10878 -652.22010 296.85764 DYNA PROP> 22.30109 -407.00456 252.61298 0.10676 347.93924 DYNA INTERN> 91.86448 102.18345 0.00000 31.97041 30.22809 DYNA EXTERN> -155.78934 -481.16681 0.00000 -271.51039 0.00000 DYNA PRESS> 0.00000 -231.95949 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 -407.76557 244.22765 -651.99322 295.79048 DYNA PROP> 21.00003 -404.88149 250.97190 2.88409 293.68393 DYNA INTERN> 82.17707 104.82026 0.00000 37.57449 33.97161 DYNA EXTERN> -163.33203 -478.39258 0.00000 -268.81205 0.00000 DYNA PRESS> 0.00000 -195.78929 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 -407.65359 250.31680 -657.97039 303.16521 DYNA PROP> 20.92169 -404.95702 257.30010 2.69657 610.33570 DYNA INTERN> 78.84692 108.43718 0.00000 34.62395 29.50116 DYNA EXTERN> -165.42710 -470.91530 0.00000 -273.03719 0.00000 DYNA PRESS> 0.00000 -406.89047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65359 250.31680 -657.97039 303.16521 DYNA PROP> 20.92169 -406.50114 257.30010 1.15245 610.33570 DYNA INTERN> 78.84692 108.43718 0.00000 34.62395 29.50116 DYNA EXTERN> -165.42710 -470.91530 0.00000 -273.03719 0.00000 DYNA PRESS> 0.00000 -406.89047 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 -406.82590 237.24707 -644.07297 287.33612 DYNA PROP> 21.27297 -404.87875 244.80158 1.94714 -128.58553 DYNA INTERN> 76.95715 117.20576 0.00000 33.64303 28.75949 DYNA EXTERN> -140.91513 -489.99679 0.00000 -269.72649 0.00000 DYNA PRESS> 0.00000 85.72369 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 -407.13359 244.34019 -651.47378 295.92678 DYNA PROP> 20.75385 -404.71887 251.68324 2.41472 249.73732 DYNA INTERN> 68.37612 129.69657 0.00000 33.14264 38.47803 DYNA EXTERN> -159.54119 -492.41739 0.00000 -269.20856 0.00000 DYNA PRESS> 0.00000 -166.49155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13359 244.34019 -651.47378 295.92678 DYNA PROP> 20.75385 -407.32913 251.68324 -0.19554 249.73732 DYNA INTERN> 68.37612 129.69657 0.00000 33.14264 38.47803 DYNA EXTERN> -159.54119 -492.41739 0.00000 -269.20856 0.00000 DYNA PRESS> 0.00000 -166.49155 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 -407.44351 252.18386 -659.62737 305.42645 DYNA PROP> 21.03276 -404.54771 258.91818 2.89580 542.00314 DYNA INTERN> 85.10246 118.56708 0.00000 28.41111 32.01115 DYNA EXTERN> -159.78414 -493.01171 0.00000 -270.92331 0.00000 DYNA PRESS> 0.00000 -361.33543 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 -407.00453 252.45763 -659.46216 305.75803 DYNA PROP> 21.54042 -404.46358 259.47568 2.54095 247.37184 DYNA INTERN> 83.61799 105.96735 0.00000 35.51871 30.66744 DYNA EXTERN> -164.46168 -479.94723 0.00000 -270.82474 0.00000 DYNA PRESS> 0.00000 -164.91456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.00453 252.45763 -659.46216 305.75803 DYNA PROP> 21.54042 -403.41131 259.47568 3.59322 247.37184 DYNA INTERN> 83.61799 105.96735 0.00000 35.51871 30.66744 DYNA EXTERN> -164.46168 -479.94723 0.00000 -270.82474 0.00000 DYNA PRESS> 0.00000 -164.91456 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 -406.49199 246.07227 -652.56426 298.02455 DYNA PROP> 22.38756 -404.76046 253.86691 1.73152 -36.23185 DYNA INTERN> 80.29964 109.02674 0.00000 33.62210 38.32673 DYNA EXTERN> -156.86808 -488.01003 0.00000 -268.96137 0.00000 DYNA PRESS> 0.00000 24.15457 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 -407.36931 263.31893 -670.68824 318.91243 DYNA PROP> 21.11740 -404.74036 270.25313 2.62895 685.32519 DYNA INTERN> 84.46606 105.09159 0.00000 27.61917 27.27309 DYNA EXTERN> -168.97196 -473.79045 0.00000 -272.37574 0.00000 DYNA PRESS> 0.00000 -456.88346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.18497 245.35069 -652.53566 297.15062 AVER PROP> 21.27371 -404.77952 252.56701 2.40545 263.01371 AVER INTERN> 81.54835 109.96157 0.00000 33.66436 33.93238 AVER EXTERN> -158.69041 -482.54235 0.00000 -270.40955 0.00000 AVER PRESS> 0.00000 -175.34247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 644.00000 0.42282 8.74335 8.98179 10.58930 FLUC PROP> 0.60112 0.15426 8.48298 0.42625 236.20797 FLUC INTERN> 6.07651 6.74384 0.00000 3.79413 3.89559 FLUC EXTERN> 6.59753 6.72934 0.00000 1.43269 0.00000 FLUC PRESS> 0.00000 157.47198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.66365626E-04 3.66365626E-04 E AT STEP 0 : -404.96289 -404.96289 CORR. COEFFICIENT : 0.68562132 0.68562132 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.36931 263.31893 -670.68824 318.91243 DYNA PROP> 21.11740 -404.85930 270.25313 2.51002 685.32519 DYNA INTERN> 84.46606 105.09159 0.00000 27.61917 27.27309 DYNA EXTERN> -168.97196 -473.79045 0.00000 -272.37574 0.00000 DYNA PRESS> 0.00000 -456.88346 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 -407.09923 254.00762 -661.10685 307.63526 DYNA PROP> 21.54317 -404.71284 261.08965 2.38639 -65.46594 DYNA INTERN> 80.63550 98.31542 0.00000 32.57732 31.34383 DYNA EXTERN> -148.51670 -484.27841 0.00000 -271.18380 0.00000 DYNA PRESS> 0.00000 43.64396 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 -407.07374 245.01537 -652.08912 296.74451 DYNA PROP> 21.60216 -404.82816 252.38997 2.24558 420.85449 DYNA INTERN> 80.34576 112.67821 0.00000 33.22384 33.34996 DYNA EXTERN> -163.84381 -471.40080 0.00000 -276.44228 0.00000 DYNA PRESS> 0.00000 -280.56966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07374 245.01537 -652.08912 296.74451 DYNA PROP> 21.60216 -403.65102 252.38997 3.42272 420.85449 DYNA INTERN> 80.34576 112.67821 0.00000 33.22384 33.34996 DYNA EXTERN> -163.84381 -471.40080 0.00000 -276.44228 0.00000 DYNA PRESS> 0.00000 -280.56966 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 -407.21937 233.36344 -640.58281 282.63255 DYNA PROP> 21.48389 -404.81321 240.62754 2.40615 288.65163 DYNA INTERN> 78.50858 108.30245 0.00000 39.10449 41.17331 DYNA EXTERN> -158.05478 -468.70710 0.00000 -280.90976 0.00000 DYNA PRESS> 0.00000 -192.43442 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 -407.48148 236.45678 -643.93825 286.37897 DYNA PROP> 20.67223 -404.74767 243.35879 2.73380 528.91043 DYNA INTERN> 74.35961 117.38277 0.00000 32.92818 41.09293 DYNA EXTERN> -153.52106 -481.25116 0.00000 -274.92953 0.00000 DYNA PRESS> 0.00000 -352.60696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03645 OLD TEMPERATURE - 286.3790 NEW TEMPERATURE - 307.6387 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.191992 VELOCITY : -1.06586496E-14 1.19971677E-14 1.10956147E-02 ANGULAR MOMENTUM : 1119.5608 -139.25731 -2.92230629E-10 KINETIC ENERGY : 0.21650381 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.13504 252.80322 -643.93825 306.17657 DYNA PROP> 20.67223 -388.83414 259.70969 2.30089 531.18470 DYNA INTERN> 74.35961 117.38277 0.00000 32.92818 41.09293 DYNA EXTERN> -153.52106 -481.25116 0.00000 -274.92953 0.00000 DYNA PRESS> 0.00000 -354.12313 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 -390.06803 254.56532 -644.63336 308.31071 DYNA PROP> 22.41102 -387.97608 262.46266 2.09195 275.24370 DYNA INTERN> 91.04579 116.44912 0.00000 34.10016 26.60629 DYNA EXTERN> -165.56241 -475.64907 0.00000 -271.62325 0.00000 DYNA PRESS> 0.00000 -183.49580 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 -390.27750 257.47863 -647.75613 311.83909 DYNA PROP> 22.51737 -387.84298 265.17001 2.43453 363.12221 DYNA INTERN> 86.99775 129.64580 0.00000 27.35515 31.15447 DYNA EXTERN> -165.37286 -488.05818 0.00000 -269.47826 0.00000 DYNA PRESS> 0.00000 -242.08147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97787 OLD TEMPERATURE - 311.8391 NEW TEMPERATURE - 298.1920 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.174085 VELOCITY : -8.88641680E-16 7.44196371E-16 4.09068570E-03 ANGULAR MOMENTUM : -61.496852 -22.664652 6.18252078E-11 KINETIC ENERGY : 2.94276128E-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> 322600 645.20000 -401.57910 246.17704 -647.75613 298.15143 DYNA PROP> 22.51737 -399.01692 253.86630 2.56217 361.85284 DYNA INTERN> 86.99775 129.64580 0.00000 27.35515 31.15447 DYNA EXTERN> -165.37286 -488.05818 0.00000 -269.47826 0.00000 DYNA PRESS> 0.00000 -241.23523 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 -402.03806 245.07911 -647.11717 296.82170 DYNA PROP> 21.95716 -399.39884 252.58545 2.63922 4.69922 DYNA INTERN> 85.96515 112.09231 0.00000 28.91061 36.13239 DYNA EXTERN> -158.17757 -481.42413 0.00000 -270.61593 0.00000 DYNA PRESS> 0.00000 -3.13282 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 -402.24455 250.55671 -652.80126 303.45576 DYNA PROP> 21.53267 -399.55649 257.59859 2.68806 334.43691 DYNA INTERN> 85.20327 103.74826 0.00000 38.65200 31.07278 DYNA EXTERN> -153.69170 -481.03129 0.00000 -276.75457 0.00000 DYNA PRESS> 0.00000 -222.95794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.24455 250.55671 -652.80126 303.45576 DYNA PROP> 21.53267 -401.08745 257.59859 1.15711 334.43691 DYNA INTERN> 85.20327 103.74826 0.00000 38.65200 31.07278 DYNA EXTERN> -153.69170 -481.03129 0.00000 -276.75457 0.00000 DYNA PRESS> 0.00000 -222.95794 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 -401.48660 256.02551 -657.51210 310.07917 DYNA PROP> 22.30062 -399.62567 263.66308 1.86092 126.89722 DYNA INTERN> 77.74329 105.92541 0.00000 35.51785 38.50115 DYNA EXTERN> -158.90020 -483.98433 0.00000 -272.31527 0.00000 DYNA PRESS> 0.00000 -84.59815 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 -401.81580 252.79951 -654.61531 306.17209 DYNA PROP> 21.20995 -399.63998 260.05336 2.17581 70.52689 DYNA INTERN> 76.74173 115.87336 0.00000 37.28906 29.58912 DYNA EXTERN> -169.18970 -473.64070 0.00000 -271.27818 0.00000 DYNA PRESS> 0.00000 -47.01793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.71651 247.63853 -649.35504 299.92148 AVER PROP> 21.53851 -399.27801 254.95674 2.43850 251.52863 AVER INTERN> 82.82292 109.22207 0.00000 34.85544 34.54927 AVER EXTERN> -157.75788 -480.33963 0.00000 -272.70722 0.00000 AVER PRESS> 0.00000 -167.68575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 646.00000 6.11435 9.70681 9.32233 11.75617 FLUC PROP> 0.59002 6.14449 9.56627 0.38313 265.99738 FLUC INTERN> 6.10154 7.15385 0.00000 3.68397 4.08347 FLUC EXTERN> 5.50900 6.26048 0.00000 3.40073 0.00000 FLUC PRESS> 0.00000 177.33159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.50605703E-03 7.50605703E-03 E AT STEP 0 : -403.03479 -403.03479 CORR. COEFFICIENT : 0.35264281 0.35264281 VELOCITIES HAVE BEEN SCALED - 0.98062 OLD TEMPERATURE - 306.1721 NEW TEMPERATURE - 294.4204 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.130294 VELOCITY : -1.84698075E-15 -1.02140763E-15 5.72784437E-03 ANGULAR MOMENTUM : -43.888308 -43.848014 1.42438869E-10 KINETIC ENERGY : 5.76959366E-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 -411.58121 243.03410 -654.61531 294.34494 DYNA PROP> 21.20995 -409.16525 250.28525 2.41596 69.17870 DYNA INTERN> 76.74173 115.87336 0.00000 37.28906 29.58912 DYNA EXTERN> -169.18970 -473.64070 0.00000 -271.27818 0.00000 DYNA PRESS> 0.00000 -46.11913 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 -412.16153 249.19696 -661.35849 301.80894 DYNA PROP> 20.45672 -409.51726 255.93032 2.64426 410.15865 DYNA INTERN> 75.36869 105.18105 0.00000 35.17527 36.81846 DYNA EXTERN> -157.65954 -483.92477 0.00000 -272.31765 0.00000 DYNA PRESS> 0.00000 -273.43910 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 -411.89979 252.38300 -664.28278 305.66763 DYNA PROP> 20.86692 -409.48562 259.19357 2.41417 580.85154 DYNA INTERN> 76.83058 98.43507 0.00000 33.18344 37.25903 DYNA EXTERN> -155.56108 -478.64156 0.00000 -275.78827 0.00000 DYNA PRESS> 0.00000 -387.23436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.89979 252.38300 -664.28278 305.66763 DYNA PROP> 20.86692 -408.64287 259.19357 3.25692 580.85154 DYNA INTERN> 76.83058 98.43507 0.00000 33.18344 37.25903 DYNA EXTERN> -155.56108 -478.64156 0.00000 -275.78827 0.00000 DYNA PRESS> 0.00000 -387.23436 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 -411.12424 237.71041 -648.83465 287.89728 DYNA PROP> 21.54890 -409.40481 244.85145 1.71943 -59.06020 DYNA INTERN> 88.19079 98.22208 0.00000 34.18258 35.51771 DYNA EXTERN> -160.56082 -472.51610 0.00000 -271.87089 0.00000 DYNA PRESS> 0.00000 39.37346 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 -411.95497 246.93686 -658.89183 299.07168 DYNA PROP> 20.50016 -409.35703 253.69624 2.59794 115.33063 DYNA INTERN> 71.37039 107.58866 0.00000 38.47430 29.66225 DYNA EXTERN> -163.00872 -470.24691 0.00000 -272.73180 0.00000 DYNA PRESS> 0.00000 -76.88708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.95497 246.93686 -658.89183 299.07168 DYNA PROP> 20.50016 -409.51997 253.69624 2.43500 115.33063 DYNA INTERN> 71.37039 107.58866 0.00000 38.47430 29.66225 DYNA EXTERN> -163.00872 -470.24691 0.00000 -272.73180 0.00000 DYNA PRESS> 0.00000 -76.88708 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 -411.83653 252.96575 -664.80228 306.37342 DYNA PROP> 20.63495 -409.31339 259.74455 2.52314 34.76630 DYNA INTERN> 82.30515 89.70152 0.00000 37.86304 28.17070 DYNA EXTERN> -161.79862 -470.29247 0.00000 -270.75160 0.00000 DYNA PRESS> 0.00000 -23.17753 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 -411.49109 238.06053 -649.55162 288.32131 DYNA PROP> 21.39292 -409.39369 245.15663 2.09741 407.00008 DYNA INTERN> 81.96160 98.45055 0.00000 39.73878 37.67412 DYNA EXTERN> -160.35577 -474.51889 0.00000 -272.50201 0.00000 DYNA PRESS> 0.00000 -271.33338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.49109 238.06053 -649.55162 288.32131 DYNA PROP> 21.39292 -405.59283 245.15663 5.89827 407.00008 DYNA INTERN> 81.96160 98.45055 0.00000 39.73878 37.67412 DYNA EXTERN> -160.35577 -474.51889 0.00000 -272.50201 0.00000 DYNA PRESS> 0.00000 -271.33338 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 -411.72128 253.20912 -664.93040 306.66818 DYNA PROP> 21.21689 -409.37603 260.11667 2.34525 124.00867 DYNA INTERN> 78.99144 102.86004 0.00000 38.10140 32.32719 DYNA EXTERN> -163.20937 -479.03834 0.00000 -274.96277 0.00000 DYNA PRESS> 0.00000 -82.67245 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 -412.09185 244.42809 -656.51994 296.03324 DYNA PROP> 20.80584 -409.41285 250.98975 2.67900 -145.76575 DYNA INTERN> 74.21297 114.61924 0.00000 29.46912 38.09759 DYNA EXTERN> -166.47684 -475.39844 0.00000 -271.04359 0.00000 DYNA PRESS> 0.00000 97.17717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.09185 244.42809 -656.51994 296.03324 DYNA PROP> 20.80584 -409.42815 250.98975 2.66370 -145.76575 DYNA INTERN> 74.21297 114.61924 0.00000 29.46912 38.09759 DYNA EXTERN> -166.47684 -475.39844 0.00000 -271.04359 0.00000 DYNA PRESS> 0.00000 97.17717 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 -411.93761 252.98001 -664.91762 306.39069 DYNA PROP> 21.00010 -409.44988 259.87147 2.48772 632.45031 DYNA INTERN> 81.36157 112.12019 0.00000 32.32071 35.48604 DYNA EXTERN> -173.42281 -482.28133 0.00000 -270.50199 0.00000 DYNA PRESS> 0.00000 -421.63354 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 -411.68111 242.16860 -653.84971 293.29671 DYNA PROP> 21.34215 -409.32194 249.11605 2.35917 159.35344 DYNA INTERN> 86.76439 109.16456 0.00000 35.43551 30.80276 DYNA EXTERN> -161.38864 -488.41267 0.00000 -266.21563 0.00000 DYNA PRESS> 0.00000 -106.23563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.75150 242.57822 -654.32972 293.79281 AVER PROP> 20.91734 -409.44088 249.50823 2.31062 265.30025 AVER INTERN> 79.55419 106.61405 0.00000 34.78959 35.68098 AVER EXTERN> -160.99378 -477.94477 0.00000 -272.02997 0.00000 AVER PRESS> 0.00000 -176.86683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 648.00000 0.40063 8.81339 9.06086 10.67413 FLUC PROP> 0.64700 0.08017 8.58391 0.42923 229.51200 FLUC INTERN> 6.09922 6.75729 0.00000 4.05017 3.73494 FLUC EXTERN> 6.58444 6.35813 0.00000 2.40958 0.00000 FLUC PRESS> 0.00000 153.00800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.14639852E-04 1.14639852E-04 E AT STEP 0 : -409.49826 -409.49826 CORR. COEFFICIENT : 0.41277050 0.41277050 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68111 242.16860 -653.84971 293.29671 DYNA PROP> 21.34215 -409.62357 249.11605 2.05754 159.35344 DYNA INTERN> 86.76439 109.16456 0.00000 35.43551 30.80276 DYNA EXTERN> -161.38864 -488.41267 0.00000 -266.21563 0.00000 DYNA PRESS> 0.00000 -106.23563 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 -411.62666 236.09898 -647.72564 285.94563 DYNA PROP> 20.76538 -409.19011 243.08257 2.43655 31.88406 DYNA INTERN> 81.31616 106.25601 0.00000 35.61883 37.42055 DYNA EXTERN> -154.67268 -488.61651 0.00000 -265.04799 0.00000 DYNA PRESS> 0.00000 -21.25604 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 -411.52467 245.54766 -657.07233 297.38918 DYNA PROP> 20.55100 -409.37156 252.78093 2.15311 566.09607 DYNA INTERN> 71.50910 109.09647 0.00000 38.86755 42.41786 DYNA EXTERN> -165.31944 -485.14679 0.00000 -268.49707 0.00000 DYNA PRESS> 0.00000 -377.39738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.52467 245.54766 -657.07233 297.38918 DYNA PROP> 20.55100 -408.04073 252.78093 3.48394 566.09607 DYNA INTERN> 71.50910 109.09647 0.00000 38.86755 42.41786 DYNA EXTERN> -165.31944 -485.14679 0.00000 -268.49707 0.00000 DYNA PRESS> 0.00000 -377.39738 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 -411.82986 242.47810 -654.30796 293.67156 DYNA PROP> 20.99567 -409.31495 249.58143 2.51491 172.84112 DYNA INTERN> 80.37925 111.10500 0.00000 35.54151 31.76125 DYNA EXTERN> -156.05032 -486.74810 0.00000 -270.29656 0.00000 DYNA PRESS> 0.00000 -115.22741 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 -411.59362 235.47970 -647.07332 285.19561 DYNA PROP> 21.17410 -409.58777 242.91476 2.00585 363.63493 DYNA INTERN> 81.90913 116.91127 0.00000 37.61161 30.68488 DYNA EXTERN> -153.13770 -488.16066 0.00000 -272.89185 0.00000 DYNA PRESS> 0.00000 -242.42328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.59362 235.47970 -647.07332 285.19561 DYNA PROP> 21.17410 -410.64000 242.91476 0.95362 363.63493 DYNA INTERN> 81.90913 116.91127 0.00000 37.61161 30.68488 DYNA EXTERN> -153.13770 -488.16066 0.00000 -272.89185 0.00000 DYNA PRESS> 0.00000 -242.42328 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 -411.27322 230.41745 -641.69068 279.06459 DYNA PROP> 20.91379 -409.46849 237.99256 1.80473 544.17039 DYNA INTERN> 73.14728 117.53116 0.00000 40.88173 39.51392 DYNA EXTERN> -157.32114 -478.41210 0.00000 -277.03153 0.00000 DYNA PRESS> 0.00000 -362.78026 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 -411.13653 236.55248 -647.68901 286.49488 DYNA PROP> 21.34901 -409.35937 243.92530 1.77716 508.50905 DYNA INTERN> 81.73053 121.43210 0.00000 40.40913 29.62726 DYNA EXTERN> -174.41967 -473.35687 0.00000 -273.11149 0.00000 DYNA PRESS> 0.00000 -339.00604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.13653 236.55248 -647.68901 286.49488 DYNA PROP> 21.34901 -409.55578 243.92530 1.58075 508.50905 DYNA INTERN> 81.73053 121.43210 0.00000 40.40913 29.62726 DYNA EXTERN> -174.41967 -473.35687 0.00000 -273.11149 0.00000 DYNA PRESS> 0.00000 -339.00604 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 -411.57969 244.98960 -656.56929 296.71329 DYNA PROP> 20.47590 -409.15964 251.73047 2.42005 1015.38469 DYNA INTERN> 84.96789 121.00872 0.00000 36.02575 24.61813 DYNA EXTERN> -170.48582 -479.58461 0.00000 -273.11935 0.00000 DYNA PRESS> 0.00000 -676.92312 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 -412.04280 251.91064 -663.95344 305.09554 DYNA PROP> 20.59263 -409.36248 258.38060 2.68032 -380.64821 DYNA INTERN> 71.65966 108.38738 0.00000 36.07721 32.31934 DYNA EXTERN> -166.36979 -474.51810 0.00000 -271.50913 0.00000 DYNA PRESS> 0.00000 253.76547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.04280 251.91064 -663.95344 305.09554 DYNA PROP> 20.59263 -411.08159 258.38060 0.96121 -380.64821 DYNA INTERN> 71.65966 108.38738 0.00000 36.07721 32.31934 DYNA EXTERN> -166.36979 -474.51810 0.00000 -271.50913 0.00000 DYNA PRESS> 0.00000 253.76547 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 -411.79531 247.37940 -659.17471 299.60764 DYNA PROP> 20.67354 -409.34119 254.07580 2.45411 27.70665 DYNA INTERN> 77.36116 104.58881 0.00000 41.30820 24.54092 DYNA EXTERN> -154.37272 -481.90497 0.00000 -270.69611 0.00000 DYNA PRESS> 0.00000 -18.47110 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 -412.14690 257.47833 -669.62523 311.83872 DYNA PROP> 20.11682 -409.31072 263.84909 2.83618 199.26670 DYNA INTERN> 66.72084 110.38675 0.00000 38.44904 36.03182 DYNA EXTERN> -173.72037 -474.91762 0.00000 -272.57569 0.00000 DYNA PRESS> 0.00000 -132.84446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.68032 242.90462 -654.58494 294.18812 AVER PROP> 20.80767 -409.36041 249.86396 2.31990 244.23738 AVER INTERN> 78.90583 108.65602 0.00000 39.08603 34.45659 AVER EXTERN> -162.02676 -483.01043 0.00000 -270.65221 0.00000 AVER PRESS> 0.00000 -162.82492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 650.00000 0.42219 8.42847 8.65963 10.20794 FLUC PROP> 0.64625 0.11043 8.16349 0.44466 303.65711 FLUC INTERN> 5.93915 7.32952 0.00000 3.91913 4.35069 FLUC EXTERN> 7.69886 7.07084 0.00000 3.63178 0.00000 FLUC PRESS> 0.00000 202.43807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17179579E-05 3.17179579E-05 E AT STEP 0 : -409.37629 -409.37629 CORR. COEFFICIENT : 8.29153316E-02 8.29153316E-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 -412.14690 257.47833 -669.62523 311.83872 DYNA PROP> 20.11682 -410.95127 263.84909 1.19563 199.26670 DYNA INTERN> 66.72084 110.38675 0.00000 38.44904 36.03182 DYNA EXTERN> -173.72037 -474.91762 0.00000 -272.57569 0.00000 DYNA PRESS> 0.00000 -132.84446 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 -412.13316 253.85037 -665.98353 307.44480 DYNA PROP> 21.10099 -409.44180 260.53124 2.69136 515.41388 DYNA INTERN> 83.62936 104.44780 0.00000 35.17275 34.20692 DYNA EXTERN> -153.46596 -495.80600 0.00000 -274.16839 0.00000 DYNA PRESS> 0.00000 -343.60925 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 -412.27794 232.17658 -644.45451 281.19511 DYNA PROP> 20.55236 -409.53343 238.76063 2.74450 340.98999 DYNA INTERN> 76.97517 109.07675 0.00000 41.45620 38.46863 DYNA EXTERN> -161.91101 -472.17100 0.00000 -276.34926 0.00000 DYNA PRESS> 0.00000 -227.32666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.27794 232.17658 -644.45451 281.19511 DYNA PROP> 20.55236 -411.64408 238.76063 0.63385 340.98999 DYNA INTERN> 76.97517 109.07675 0.00000 41.45620 38.46863 DYNA EXTERN> -161.91101 -472.17100 0.00000 -276.34926 0.00000 DYNA PRESS> 0.00000 -227.32666 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 -411.54061 244.26766 -655.80828 295.83894 DYNA PROP> 21.93515 -409.51266 251.57799 2.02796 317.71480 DYNA INTERN> 83.99036 108.64978 0.00000 35.42243 34.47045 DYNA EXTERN> -169.17274 -474.31848 0.00000 -274.85008 0.00000 DYNA PRESS> 0.00000 -211.80987 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 -411.28802 233.73512 -645.02314 283.08270 DYNA PROP> 21.80641 -409.32237 241.25812 1.96565 226.26626 DYNA INTERN> 87.57044 115.04214 0.00000 32.57408 29.07975 DYNA EXTERN> -158.47368 -477.55562 0.00000 -273.26025 0.00000 DYNA PRESS> 0.00000 -150.84417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.28802 233.73512 -645.02314 283.08270 DYNA PROP> 21.80641 -407.97801 241.25812 3.31001 226.26626 DYNA INTERN> 87.57044 115.04214 0.00000 32.57408 29.07975 DYNA EXTERN> -158.47368 -477.55562 0.00000 -273.26025 0.00000 DYNA PRESS> 0.00000 -150.84417 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 -411.70251 233.30496 -645.00747 282.56172 DYNA PROP> 20.72217 -409.28700 240.20160 2.41550 331.43006 DYNA INTERN> 75.54738 126.99425 0.00000 37.35807 35.36476 DYNA EXTERN> -170.26052 -479.11907 0.00000 -270.89233 0.00000 DYNA PRESS> 0.00000 -220.95337 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 -411.47879 249.50711 -660.98590 302.18457 DYNA PROP> 21.58881 -409.39545 256.72078 2.08334 86.89714 DYNA INTERN> 87.55996 105.37315 0.00000 38.40060 24.96366 DYNA EXTERN> -153.76766 -493.36323 0.00000 -270.15237 0.00000 DYNA PRESS> 0.00000 -57.93142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47879 249.50711 -660.98590 302.18457 DYNA PROP> 21.58881 -408.81751 256.72078 2.66128 86.89714 DYNA INTERN> 87.55996 105.37315 0.00000 38.40060 24.96366 DYNA EXTERN> -153.76766 -493.36323 0.00000 -270.15237 0.00000 DYNA PRESS> 0.00000 -57.93142 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 -411.43565 238.58847 -650.02413 288.96073 DYNA PROP> 21.71655 -409.36600 245.96835 2.06965 -74.21363 DYNA INTERN> 83.63369 110.18444 0.00000 35.96804 35.05801 DYNA EXTERN> -152.12327 -489.84542 0.00000 -272.89962 0.00000 DYNA PRESS> 0.00000 49.47575 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 -411.37894 238.01862 -649.39756 288.27057 DYNA PROP> 21.87706 -409.49985 245.55975 1.87909 96.66678 DYNA INTERN> 87.92924 115.58196 0.00000 32.59521 37.38382 DYNA EXTERN> -169.11498 -481.30200 0.00000 -272.47081 0.00000 DYNA PRESS> 0.00000 -64.44452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37894 238.01862 -649.39756 288.27057 DYNA PROP> 21.87706 -410.43062 245.55975 0.94832 96.66678 DYNA INTERN> 87.92924 115.58196 0.00000 32.59521 37.38382 DYNA EXTERN> -169.11498 -481.30200 0.00000 -272.47081 0.00000 DYNA PRESS> 0.00000 -64.44452 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 -411.42528 236.46118 -647.88646 286.38430 DYNA PROP> 22.11249 -409.45035 243.91898 1.97493 712.15091 DYNA INTERN> 90.65165 115.25968 0.00000 31.67342 34.38570 DYNA EXTERN> -168.19228 -480.91914 0.00000 -270.74548 0.00000 DYNA PRESS> 0.00000 -474.76727 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 -411.55725 249.75851 -661.31576 302.48904 DYNA PROP> 21.24941 -409.44634 257.04763 2.11091 888.21592 DYNA INTERN> 92.01761 104.38378 0.00000 30.59370 27.30658 DYNA EXTERN> -151.01795 -490.96916 0.00000 -273.63032 0.00000 DYNA PRESS> 0.00000 -592.14394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.75218 244.25226 -656.00444 295.82028 AVER PROP> 21.05261 -409.40641 251.28917 2.34577 242.52509 AVER INTERN> 80.50674 111.16714 0.00000 36.47514 32.25270 AVER EXTERN> -160.33894 -483.15102 0.00000 -272.91619 0.00000 AVER PRESS> 0.00000 -161.68339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 652.00000 0.36542 8.02036 8.24128 9.71367 FLUC PROP> 0.58437 0.09225 7.82330 0.39134 276.35667 FLUC INTERN> 6.35894 7.82075 0.00000 4.11378 3.74403 FLUC EXTERN> 5.90461 6.24763 0.00000 2.19605 0.00000 FLUC PRESS> 0.00000 184.23778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.80646223E-05 5.80646223E-05 E AT STEP 0 : -409.43548 -409.43548 CORR. COEFFICIENT : 0.18169376 0.18169376 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.55725 249.75851 -661.31576 302.48904 DYNA PROP> 21.24941 -408.16629 257.04763 3.39096 888.21592 DYNA INTERN> 92.01761 104.38378 0.00000 30.59370 27.30658 DYNA EXTERN> -151.01795 -490.96916 0.00000 -273.63032 0.00000 DYNA PRESS> 0.00000 -592.14394 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 -411.77069 242.61745 -654.38814 293.84033 DYNA PROP> 21.53809 -409.44397 249.95877 2.32672 228.36612 DYNA INTERN> 82.40006 108.20437 0.00000 33.50209 30.77924 DYNA EXTERN> -147.07026 -492.14712 0.00000 -270.05653 0.00000 DYNA PRESS> 0.00000 -152.24408 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 -411.50333 260.00525 -671.50858 314.89914 DYNA PROP> 22.09728 -409.43757 267.74266 2.06576 442.72964 DYNA INTERN> 86.47887 106.35957 0.00000 26.07719 27.55642 DYNA EXTERN> -162.29773 -481.24473 0.00000 -274.43816 0.00000 DYNA PRESS> 0.00000 -295.15309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.50333 260.00525 -671.50858 314.89914 DYNA PROP> 22.09728 -410.90565 267.74266 0.59767 442.72964 DYNA INTERN> 86.47887 106.35957 0.00000 26.07719 27.55642 DYNA EXTERN> -162.29773 -481.24473 0.00000 -274.43816 0.00000 DYNA PRESS> 0.00000 -295.15309 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 -410.74748 227.26327 -638.01074 275.24447 DYNA PROP> 22.12910 -409.27109 235.55001 1.47639 -220.88987 DYNA INTERN> 81.28484 120.66604 0.00000 33.78649 30.21650 DYNA EXTERN> -150.92830 -484.14694 0.00000 -268.88938 0.00000 DYNA PRESS> 0.00000 147.25991 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 -412.26256 239.03385 -651.29641 289.50013 DYNA PROP> 20.47466 -409.22647 245.72497 3.03609 548.21708 DYNA INTERN> 87.62500 105.51410 0.00000 35.70332 33.46020 DYNA EXTERN> -167.08624 -471.34495 0.00000 -275.16783 0.00000 DYNA PRESS> 0.00000 -365.47805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.26256 239.03385 -651.29641 289.50013 DYNA PROP> 20.47466 -409.97146 245.72497 2.29110 548.21708 DYNA INTERN> 87.62500 105.51410 0.00000 35.70332 33.46020 DYNA EXTERN> -167.08624 -471.34495 0.00000 -275.16783 0.00000 DYNA PRESS> 0.00000 -365.47805 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 -412.19894 257.08787 -669.28681 311.36583 DYNA PROP> 20.00356 -409.35890 263.85041 2.84004 510.28478 DYNA INTERN> 78.92479 106.48975 0.00000 26.86928 30.13599 DYNA EXTERN> -164.53503 -471.55974 0.00000 -275.61186 0.00000 DYNA PRESS> 0.00000 -340.18986 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 -411.70333 249.10972 -660.81305 301.70328 DYNA PROP> 21.69228 -409.52694 256.58147 2.17639 797.41537 DYNA INTERN> 90.49821 104.46789 0.00000 26.23881 32.52600 DYNA EXTERN> -165.00187 -470.59119 0.00000 -278.95089 0.00000 DYNA PRESS> 0.00000 -531.61025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.70333 249.10972 -660.81305 301.70328 DYNA PROP> 21.69228 -412.03006 256.58147 -0.32673 797.41537 DYNA INTERN> 90.49821 104.46789 0.00000 26.23881 32.52600 DYNA EXTERN> -165.00187 -470.59119 0.00000 -278.95089 0.00000 DYNA PRESS> 0.00000 -531.61025 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 -411.23031 229.45307 -640.68338 277.89660 DYNA PROP> 21.69188 -409.38168 237.31685 1.84863 6.83385 DYNA INTERN> 71.96257 126.96060 0.00000 26.34089 39.96623 DYNA EXTERN> -158.58183 -472.37767 0.00000 -274.95418 0.00000 DYNA PRESS> 0.00000 -4.55590 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 -411.78578 244.82104 -656.60682 296.50915 DYNA PROP> 21.61469 -409.31354 252.23889 2.47225 299.77715 DYNA INTERN> 83.58756 110.67694 0.00000 37.42073 34.12758 DYNA EXTERN> -157.28512 -491.85574 0.00000 -273.27877 0.00000 DYNA PRESS> 0.00000 -199.85143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.78578 244.82104 -656.60682 296.50915 DYNA PROP> 21.61469 -407.56405 252.23889 4.22173 299.77715 DYNA INTERN> 83.58756 110.67694 0.00000 37.42073 34.12758 DYNA EXTERN> -157.28512 -491.85574 0.00000 -273.27877 0.00000 DYNA PRESS> 0.00000 -199.85143 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 -412.14753 246.55006 -658.69759 298.60321 DYNA PROP> 20.86702 -409.33545 253.46013 2.81208 320.87124 DYNA INTERN> 76.58568 115.91316 0.00000 28.63925 38.70897 DYNA EXTERN> -162.43723 -481.36691 0.00000 -274.74050 0.00000 DYNA PRESS> 0.00000 -213.91416 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 -412.08175 250.94201 -663.02376 303.92241 DYNA PROP> 20.68540 -409.20849 257.84113 2.87327 107.15711 DYNA INTERN> 79.36686 102.26059 0.00000 35.14816 31.67194 DYNA EXTERN> -150.46560 -490.87500 0.00000 -270.13071 0.00000 DYNA PRESS> 0.00000 -71.43808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.78339 245.00809 -656.79148 296.73569 AVER PROP> 21.19619 -409.34971 252.31008 2.43368 263.94598 AVER INTERN> 81.24763 111.76934 0.00000 31.17331 34.26675 AVER EXTERN> -159.57769 -481.94580 0.00000 -273.72502 0.00000 AVER PRESS> 0.00000 -175.96398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 654.00000 0.41729 8.87543 9.14204 10.74927 FLUC PROP> 0.65164 0.10529 8.62306 0.44680 324.94057 FLUC INTERN> 6.19441 6.88563 0.00000 4.60332 4.25025 FLUC EXTERN> 7.48932 8.10284 0.00000 2.48976 0.00000 FLUC PRESS> 0.00000 216.62704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.15768839E-05 -6.15768839E-05 E AT STEP 0 : -409.31889 -409.31889 CORR. COEFFICIENT : -0.16882862 -0.16882862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.08175 250.94201 -663.02376 303.92241 DYNA PROP> 20.68540 -410.69998 257.84113 1.38177 107.15711 DYNA INTERN> 79.36686 102.26059 0.00000 35.14816 31.67194 DYNA EXTERN> -150.46560 -490.87500 0.00000 -270.13071 0.00000 DYNA PRESS> 0.00000 -71.43808 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 -411.28015 233.62773 -644.90789 282.95264 DYNA PROP> 22.16234 -409.24185 241.41891 2.03830 -176.88996 DYNA INTERN> 82.76528 103.92968 0.00000 35.79336 40.57159 DYNA EXTERN> -155.78174 -485.16036 0.00000 -267.02570 0.00000 DYNA PRESS> 0.00000 117.92664 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 -411.46850 242.39561 -653.86411 293.57164 DYNA PROP> 21.57797 -409.06066 249.67448 2.40784 -263.41343 DYNA INTERN> 86.32821 90.73661 0.00000 39.35828 33.11408 DYNA EXTERN> -157.56900 -481.06594 0.00000 -264.76635 0.00000 DYNA PRESS> 0.00000 175.60895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.46850 242.39561 -653.86411 293.57164 DYNA PROP> 21.57797 -409.17897 249.67448 2.28954 -263.41343 DYNA INTERN> 86.32821 90.73661 0.00000 39.35828 33.11408 DYNA EXTERN> -157.56900 -481.06594 0.00000 -264.76635 0.00000 DYNA PRESS> 0.00000 175.60895 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 -411.03720 249.42280 -660.46000 302.08246 DYNA PROP> 21.45144 -409.22309 256.97015 1.81411 568.65615 DYNA INTERN> 77.98492 116.87811 0.00000 39.23714 30.88014 DYNA EXTERN> -168.64162 -486.54736 0.00000 -270.25134 0.00000 DYNA PRESS> 0.00000 -379.10410 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 -411.55589 236.14482 -647.70071 286.00116 DYNA PROP> 21.64341 -409.19675 243.66067 2.35914 978.08059 DYNA INTERN> 87.06327 115.12406 0.00000 34.62087 29.44746 DYNA EXTERN> -166.75865 -473.53425 0.00000 -273.66347 0.00000 DYNA PRESS> 0.00000 -652.05373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.55589 236.14482 -647.70071 286.00116 DYNA PROP> 21.64341 -406.46374 243.66067 5.09215 978.08059 DYNA INTERN> 87.06327 115.12406 0.00000 34.62087 29.44746 DYNA EXTERN> -166.75865 -473.53425 0.00000 -273.66347 0.00000 DYNA PRESS> 0.00000 -652.05373 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 -411.94987 240.50301 -652.45288 291.27947 DYNA PROP> 20.99074 -409.17639 247.62838 2.77347 621.41132 DYNA INTERN> 79.74589 114.70083 0.00000 39.32046 28.89863 DYNA EXTERN> -156.45897 -486.63476 0.00000 -272.02497 0.00000 DYNA PRESS> 0.00000 -414.27421 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 -411.57814 248.03379 -659.61193 300.40019 DYNA PROP> 21.52503 -409.23090 255.37243 2.34724 183.62427 DYNA INTERN> 72.75277 101.06994 0.00000 42.15058 37.99989 DYNA EXTERN> -161.48096 -477.61767 0.00000 -274.48648 0.00000 DYNA PRESS> 0.00000 -122.41618 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> 327600 655.20000 -411.57814 248.03379 -659.61193 300.40019 DYNA PROP> 21.52503 -407.77588 255.37243 3.80225 183.62427 DYNA INTERN> 72.75277 101.06994 0.00000 42.15058 37.99989 DYNA EXTERN> -161.48096 -477.61767 0.00000 -274.48648 0.00000 DYNA PRESS> 0.00000 -122.41618 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 -411.28318 249.48456 -660.76774 302.15727 DYNA PROP> 21.12479 -409.11862 256.84034 2.16456 474.88531 DYNA INTERN> 70.72356 110.32181 0.00000 35.21722 38.89064 DYNA EXTERN> -165.31744 -478.55446 0.00000 -272.04908 0.00000 DYNA PRESS> 0.00000 -316.59021 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 -411.16074 232.98209 -644.14284 282.17069 DYNA PROP> 21.79555 -408.99685 240.40039 2.16389 -326.16616 DYNA INTERN> 79.67751 108.64812 0.00000 41.77769 31.03988 DYNA EXTERN> -156.44670 -481.43504 0.00000 -267.40431 0.00000 DYNA PRESS> 0.00000 217.44411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.16074 232.98209 -644.14284 282.17069 DYNA PROP> 21.79555 -407.29298 240.40039 3.86776 -326.16616 DYNA INTERN> 79.67751 108.64812 0.00000 41.77769 31.03988 DYNA EXTERN> -156.44670 -481.43504 0.00000 -267.40431 0.00000 DYNA PRESS> 0.00000 217.44411 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 -412.09500 246.35890 -658.45389 298.37169 DYNA PROP> 20.37764 -409.06961 253.03611 3.02538 592.78326 DYNA INTERN> 80.86772 106.98042 0.00000 32.78427 25.68616 DYNA EXTERN> -160.43973 -472.73900 0.00000 -271.59373 0.00000 DYNA PRESS> 0.00000 -395.18884 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 -411.71809 251.20713 -662.92521 304.24351 DYNA PROP> 21.07690 -409.34328 258.17775 2.37481 194.62779 DYNA INTERN> 71.60742 98.74883 0.00000 33.60211 38.62583 DYNA EXTERN> -164.40902 -469.90321 0.00000 -271.19716 0.00000 DYNA PRESS> 0.00000 -129.75186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.57524 242.92515 -654.50039 294.21299 AVER PROP> 21.26512 -409.15554 250.18356 2.41970 245.86266 AVER INTERN> 80.03351 108.66577 0.00000 35.72090 34.12705 AVER EXTERN> -160.39845 -482.41208 0.00000 -270.23708 0.00000 AVER PRESS> 0.00000 -163.90844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 656.00000 0.41261 8.39507 8.65772 10.16749 FLUC PROP> 0.65946 0.10229 8.14791 0.43685 340.45887 FLUC INTERN> 6.61975 6.65974 0.00000 4.34818 4.26913 FLUC EXTERN> 6.48510 7.88114 0.00000 3.14842 0.00000 FLUC PRESS> 0.00000 226.97258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.56135548E-05 3.56135548E-05 E AT STEP 0 : -409.17337 -409.17337 CORR. COEFFICIENT : 0.10050396 0.10050396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.71809 251.20713 -662.92521 304.24351 DYNA PROP> 21.07690 -409.18381 258.17775 2.53427 194.62779 DYNA INTERN> 71.60742 98.74883 0.00000 33.60211 38.62583 DYNA EXTERN> -164.40902 -469.90321 0.00000 -271.19716 0.00000 DYNA PRESS> 0.00000 -129.75186 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 -412.12648 259.64023 -671.76671 314.45706 DYNA PROP> 20.31050 -409.22389 266.17968 2.90259 64.14291 DYNA INTERN> 72.67838 107.34351 0.00000 36.93579 31.68319 DYNA EXTERN> -167.59684 -482.61146 0.00000 -270.19929 0.00000 DYNA PRESS> 0.00000 -42.76194 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 -410.99170 227.99718 -638.98888 276.13334 DYNA PROP> 22.11306 -409.24834 235.53392 1.74335 645.55701 DYNA INTERN> 91.86419 104.37164 0.00000 41.19096 37.28721 DYNA EXTERN> -165.51972 -476.98022 0.00000 -271.20294 0.00000 DYNA PRESS> 0.00000 -430.37134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99170 227.99718 -638.98888 276.13334 DYNA PROP> 22.11306 -407.02154 235.53392 3.97015 645.55701 DYNA INTERN> 91.86419 104.37164 0.00000 41.19096 37.28721 DYNA EXTERN> -165.51972 -476.98022 0.00000 -271.20294 0.00000 DYNA PRESS> 0.00000 -430.37134 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 -411.72316 253.41671 -665.13986 306.91958 DYNA PROP> 21.27882 -409.17159 260.30577 2.55156 409.36900 DYNA INTERN> 76.72438 107.47295 0.00000 39.35002 30.82126 DYNA EXTERN> -166.30374 -483.92894 0.00000 -269.27580 0.00000 DYNA PRESS> 0.00000 -272.91266 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 -411.37809 238.29038 -649.66847 288.59970 DYNA PROP> 21.66523 -409.14626 245.45734 2.23183 288.46400 DYNA INTERN> 83.24139 111.56799 0.00000 41.17709 32.11236 DYNA EXTERN> -162.13076 -483.80063 0.00000 -271.83593 0.00000 DYNA PRESS> 0.00000 -192.30933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37809 238.29038 -649.66847 288.59970 DYNA PROP> 21.66523 -410.30125 245.45734 1.07684 288.46400 DYNA INTERN> 83.24139 111.56799 0.00000 41.17709 32.11236 DYNA EXTERN> -162.13076 -483.80063 0.00000 -271.83593 0.00000 DYNA PRESS> 0.00000 -192.30933 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 -411.74521 252.22580 -663.97101 305.47725 DYNA PROP> 20.68716 -409.08143 258.91837 2.66378 115.17970 DYNA INTERN> 78.55721 103.91285 0.00000 32.54949 31.46362 DYNA EXTERN> -163.60234 -474.31914 0.00000 -272.53270 0.00000 DYNA PRESS> 0.00000 -76.78647 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 -411.43231 240.15490 -651.58721 290.85786 DYNA PROP> 20.93054 -409.02030 247.06935 2.41201 57.96604 DYNA INTERN> 73.74172 107.89446 0.00000 39.67504 41.07007 DYNA EXTERN> -148.73148 -493.57992 0.00000 -271.65709 0.00000 DYNA PRESS> 0.00000 -38.64403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.43231 240.15490 -651.58721 290.85786 DYNA PROP> 20.93054 -409.43038 247.06935 2.00193 57.96604 DYNA INTERN> 73.74172 107.89446 0.00000 39.67504 41.07007 DYNA EXTERN> -148.73148 -493.57992 0.00000 -271.65709 0.00000 DYNA PRESS> 0.00000 -38.64403 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 -411.21241 242.07145 -653.28386 293.17905 DYNA PROP> 21.19191 -408.92396 249.33633 2.28845 164.15967 DYNA INTERN> 80.05059 113.31561 0.00000 37.19309 37.55584 DYNA EXTERN> -156.89657 -494.55465 0.00000 -269.94775 0.00000 DYNA PRESS> 0.00000 -109.43978 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 -411.47060 244.35994 -655.83053 295.95070 DYNA PROP> 20.38348 -408.95833 251.54219 2.51227 373.18590 DYNA INTERN> 76.24012 113.45818 0.00000 32.15314 39.36331 DYNA EXTERN> -155.91613 -492.97813 0.00000 -268.15103 0.00000 DYNA PRESS> 0.00000 -248.79060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47060 244.35994 -655.83053 295.95070 DYNA PROP> 20.38348 -407.45822 251.54219 4.01238 373.18590 DYNA INTERN> 76.24012 113.45818 0.00000 32.15314 39.36331 DYNA EXTERN> -155.91613 -492.97813 0.00000 -268.15103 0.00000 DYNA PRESS> 0.00000 -248.79060 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 -411.77653 242.72979 -654.50632 293.97638 DYNA PROP> 20.60678 -409.30280 249.78661 2.47374 59.81707 DYNA INTERN> 78.92598 101.78899 0.00000 42.10587 33.86358 DYNA EXTERN> -158.53930 -478.92342 0.00000 -273.72803 0.00000 DYNA PRESS> 0.00000 -39.87804 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 -411.29879 238.24616 -649.54495 288.54615 DYNA PROP> 21.31006 -409.36456 245.59994 1.93423 375.29059 DYNA INTERN> 84.32569 96.07961 0.00000 38.38908 33.92954 DYNA EXTERN> -160.87342 -461.85655 0.00000 -279.53889 0.00000 DYNA PRESS> 0.00000 -250.19373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.51884 243.96586 -655.48470 295.47342 AVER PROP> 21.08319 -409.16109 251.04221 2.35775 236.72026 AVER INTERN> 78.46249 108.26248 0.00000 38.32677 33.76056 AVER EXTERN> -161.42029 -481.48090 0.00000 -271.39581 0.00000 AVER PRESS> 0.00000 -157.81351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 658.00000 0.40175 8.51957 8.76283 10.31828 FLUC PROP> 0.64161 0.14005 8.31102 0.41721 228.41840 FLUC INTERN> 6.19422 6.89046 0.00000 4.40454 4.19683 FLUC EXTERN> 6.61391 6.45985 0.00000 2.38905 0.00000 FLUC PRESS> 0.00000 152.27893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.18872540E-04 1.18872540E-04 E AT STEP 0 : -409.22058 -409.22058 CORR. COEFFICIENT : 0.24502283 0.24502283 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.29879 238.24616 -649.54495 288.54615 DYNA PROP> 21.31006 -410.92334 245.59994 0.37544 375.29059 DYNA INTERN> 84.32569 96.07961 0.00000 38.38908 33.92954 DYNA EXTERN> -160.87342 -461.85655 0.00000 -279.53889 0.00000 DYNA PRESS> 0.00000 -250.19373 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 -411.51998 238.63109 -650.15107 289.01234 DYNA PROP> 21.47202 -409.32025 245.92772 2.19973 117.80787 DYNA INTERN> 68.51134 104.58303 0.00000 50.62980 37.23026 DYNA EXTERN> -159.54215 -472.59405 0.00000 -278.96930 0.00000 DYNA PRESS> 0.00000 -78.53858 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 -411.60111 242.42620 -654.02731 293.60869 DYNA PROP> 21.16530 -409.31243 249.68111 2.28869 153.81706 DYNA INTERN> 78.93089 102.51892 0.00000 41.75364 34.68752 DYNA EXTERN> -150.55650 -487.53010 0.00000 -273.83169 0.00000 DYNA PRESS> 0.00000 -102.54471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03488 OLD TEMPERATURE - 293.6087 NEW TEMPERATURE - 314.4470 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6563834 VELOCITY : -2.36640936E-14 2.00395770E-14 -1.10926009E-02 ANGULAR MOMENTUM : -315.93468 -49.477234 3.62553424E-10 KINETIC ENERGY : 0.21638621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.69142 259.33589 -654.02731 314.08847 DYNA PROP> 21.16530 -392.27278 266.59647 2.41863 156.03765 DYNA INTERN> 78.93089 102.51892 0.00000 41.75364 34.68752 DYNA EXTERN> -150.55650 -487.53010 0.00000 -273.83169 0.00000 DYNA PRESS> 0.00000 -104.02510 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 -394.63454 261.43478 -656.06932 316.63048 DYNA PROP> 20.97375 -391.73580 268.65402 2.89874 -163.49181 DYNA INTERN> 69.50849 112.32625 0.00000 33.29714 30.88843 DYNA EXTERN> -153.59021 -481.95450 0.00000 -266.54492 0.00000 DYNA PRESS> 0.00000 108.99454 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 -393.72162 245.49795 -639.21956 297.32897 DYNA PROP> 22.14127 -391.89795 253.59581 1.82367 308.34646 DYNA INTERN> 80.86925 121.54723 0.00000 29.97324 36.65399 DYNA EXTERN> -167.52471 -469.05521 0.00000 -271.68336 0.00000 DYNA PRESS> 0.00000 -205.56431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97742 OLD TEMPERATURE - 297.3290 NEW TEMPERATURE - 284.0535 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6615999 VELOCITY : -5.36063813E-15 -1.31513965E-15 1.07504778E-04 ANGULAR MOMENTUM : 12.811781 15.446526 1.12801132E-10 KINETIC ENERGY : 2.03244284E-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> 329400 658.80000 -404.68329 234.53627 -639.21956 284.05300 DYNA PROP> 22.14127 -401.98729 242.63141 2.69600 307.03901 DYNA INTERN> 80.86925 121.54723 0.00000 29.97324 36.65399 DYNA EXTERN> -167.52471 -469.05521 0.00000 -271.68336 0.00000 DYNA PRESS> 0.00000 -204.69267 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 -405.01597 241.78597 -646.80195 292.83330 DYNA PROP> 21.64876 -402.81215 249.37489 2.20383 75.15302 DYNA INTERN> 78.29976 112.29113 0.00000 43.92933 32.78418 DYNA EXTERN> -161.43849 -479.67460 0.00000 -272.99325 0.00000 DYNA PRESS> 0.00000 -50.10202 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 -404.50176 237.36475 -641.86651 287.47864 DYNA PROP> 23.38348 -403.11037 245.81193 1.39139 63.27432 DYNA INTERN> 84.78425 99.82971 0.00000 40.57839 35.53751 DYNA EXTERN> -144.37327 -488.61913 0.00000 -269.60395 0.00000 DYNA PRESS> 0.00000 -42.18288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.50176 237.36475 -641.86651 287.47864 DYNA PROP> 23.38348 -402.36380 245.81193 2.13795 63.27432 DYNA INTERN> 84.78425 99.82971 0.00000 40.57839 35.53751 DYNA EXTERN> -144.37327 -488.61913 0.00000 -269.60395 0.00000 DYNA PRESS> 0.00000 -42.18288 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 -406.18678 264.46495 -670.65172 320.30040 DYNA PROP> 20.39020 -402.99223 271.04096 3.19455 178.60136 DYNA INTERN> 76.34934 99.71189 0.00000 38.13526 27.54970 DYNA EXTERN> -145.56991 -495.24123 0.00000 -271.58677 0.00000 DYNA PRESS> 0.00000 -119.06757 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 -405.16843 239.09522 -644.26365 289.57446 DYNA PROP> 21.94232 -403.40388 246.79628 1.76455 -321.49475 DYNA INTERN> 80.42823 110.09705 0.00000 38.38939 35.29850 DYNA EXTERN> -152.38976 -480.99123 0.00000 -275.09584 0.00000 DYNA PRESS> 0.00000 214.32983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98629 OLD TEMPERATURE - 289.5745 NEW TEMPERATURE - 281.6900 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6144429 VELOCITY : -6.39208370E-16 1.07203293E-14 2.44967671E-03 ANGULAR MOMENTUM : 49.502436 -5.4487584 -1.27514286E-10 KINETIC ENERGY : 1.05531073E-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> 329800 659.60000 -411.69083 232.57282 -644.26365 281.67502 DYNA PROP> 21.94232 -409.12852 240.27199 2.56230 -322.35113 DYNA INTERN> 80.42823 110.09705 0.00000 38.38939 35.29850 DYNA EXTERN> -152.38976 -480.99123 0.00000 -275.09584 0.00000 DYNA PRESS> 0.00000 214.90075 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 -412.03320 235.60317 -647.63636 285.34514 DYNA PROP> 21.07498 -409.83009 242.87758 2.20311 235.25310 DYNA INTERN> 75.17189 115.13053 0.00000 37.78315 36.56034 DYNA EXTERN> -167.66909 -470.28072 0.00000 -274.33246 0.00000 DYNA PRESS> 0.00000 -156.83540 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 -411.76647 239.54410 -651.31057 290.11811 DYNA PROP> 21.18192 -409.84662 246.94171 1.91985 499.50040 DYNA INTERN> 79.19445 110.87828 0.00000 37.36862 28.70768 DYNA EXTERN> -155.86612 -475.27527 0.00000 -276.31820 0.00000 DYNA PRESS> 0.00000 -333.00026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.84184 245.57692 -651.41876 297.42462 AVER PROP> 21.31328 -403.40597 252.88258 2.43586 249.25772 AVER INTERN> 80.33800 109.54397 0.00000 36.93371 33.45848 AVER EXTERN> -158.10146 -479.65676 0.00000 -273.93471 0.00000 AVER PRESS> 0.00000 -166.17182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 660.00000 6.45131 10.13868 9.41071 12.27922 FLUC PROP> 0.71915 6.48658 9.99008 0.45853 294.75752 FLUC INTERN> 6.82417 7.49180 0.00000 4.87243 3.76991 FLUC EXTERN> 7.77068 8.65616 0.00000 3.42887 0.00000 FLUC PRESS> 0.00000 196.50501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.91658936E-03 -5.91658936E-03 E AT STEP 0 : -400.44472 -400.44472 CORR. COEFFICIENT : -0.26330851 -0.26330851 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.76647 239.54410 -651.31057 290.11811 DYNA PROP> 21.18192 -409.21182 246.94171 2.55465 499.50040 DYNA INTERN> 79.19445 110.87828 0.00000 37.36862 28.70768 DYNA EXTERN> -155.86612 -475.27527 0.00000 -276.31820 0.00000 DYNA PRESS> 0.00000 -333.00026 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 -412.16171 242.99092 -655.15263 294.29264 DYNA PROP> 20.26809 -409.65272 250.02656 2.50899 388.70497 DYNA INTERN> 69.17642 111.61949 0.00000 45.06823 29.60226 DYNA EXTERN> -149.95096 -487.86533 0.00000 -272.80273 0.00000 DYNA PRESS> 0.00000 -259.13665 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 -411.37600 229.76834 -641.14434 278.27843 DYNA PROP> 21.87536 -409.61480 237.54510 1.76120 52.45637 DYNA INTERN> 85.30184 113.16673 0.00000 29.66999 27.36806 DYNA EXTERN> -154.72288 -470.10126 0.00000 -271.82682 0.00000 DYNA PRESS> 0.00000 -34.97091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37600 229.76834 -641.14434 278.27843 DYNA PROP> 21.87536 -405.39741 237.54510 5.97859 52.45637 DYNA INTERN> 85.30184 113.16673 0.00000 29.66999 27.36806 DYNA EXTERN> -154.72288 -470.10126 0.00000 -271.82682 0.00000 DYNA PRESS> 0.00000 -34.97091 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 -412.59060 250.20261 -662.79321 303.02691 DYNA PROP> 20.31424 -409.45431 256.64862 3.13629 -11.57197 DYNA INTERN> 65.69010 102.94861 0.00000 28.57511 35.48674 DYNA EXTERN> -150.88166 -475.68409 0.00000 -268.92802 0.00000 DYNA PRESS> 0.00000 7.71464 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 -411.45618 243.75684 -655.21302 295.22026 DYNA PROP> 21.98108 -409.68702 251.19989 1.76917 611.77799 DYNA INTERN> 91.58206 101.91116 0.00000 32.68938 33.32695 DYNA EXTERN> -168.22392 -476.57176 0.00000 -269.92689 0.00000 DYNA PRESS> 0.00000 -407.85199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.45618 243.75684 -655.21302 295.22026 DYNA PROP> 21.98108 -409.64787 251.19989 1.80831 611.77799 DYNA INTERN> 91.58206 101.91116 0.00000 32.68938 33.32695 DYNA EXTERN> -168.22392 -476.57176 0.00000 -269.92689 0.00000 DYNA PRESS> 0.00000 -407.85199 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 -412.23787 234.52615 -646.76402 284.04074 DYNA PROP> 20.67168 -409.81537 241.51507 2.42249 564.39981 DYNA INTERN> 85.26874 111.14144 0.00000 30.83544 34.23387 DYNA EXTERN> -158.72682 -476.34967 0.00000 -273.16702 0.00000 DYNA PRESS> 0.00000 -376.26654 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 -412.25215 249.07725 -661.32940 301.66396 DYNA PROP> 21.07758 -409.82503 255.94961 2.42712 108.72010 DYNA INTERN> 81.78932 108.51101 0.00000 35.70780 33.68072 DYNA EXTERN> -161.77417 -488.24558 0.00000 -270.99851 0.00000 DYNA PRESS> 0.00000 -72.48007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.25215 249.07725 -661.32940 301.66396 DYNA PROP> 21.07758 -411.28051 255.94961 0.97164 108.72010 DYNA INTERN> 81.78932 108.51101 0.00000 35.70780 33.68072 DYNA EXTERN> -161.77417 -488.24558 0.00000 -270.99851 0.00000 DYNA PRESS> 0.00000 -72.48007 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 -412.85611 248.41932 -661.27543 300.86712 DYNA PROP> 19.78461 -409.79421 254.75889 3.06190 -334.22041 DYNA INTERN> 65.79555 106.78335 0.00000 36.32656 32.80154 DYNA EXTERN> -153.94211 -478.85963 0.00000 -270.18069 0.00000 DYNA PRESS> 0.00000 222.81361 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 -411.31180 222.07002 -633.38183 268.95480 DYNA PROP> 22.70491 -409.99638 230.10907 1.31543 968.46708 DYNA INTERN> 98.03794 121.37630 0.00000 38.14091 38.27604 DYNA EXTERN> -176.02035 -477.29383 0.00000 -275.89883 0.00000 DYNA PRESS> 0.00000 -645.64472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.31180 222.07002 -633.38183 268.95480 DYNA PROP> 22.70491 -408.53636 230.10907 2.77544 968.46708 DYNA INTERN> 98.03794 121.37630 0.00000 38.14091 38.27604 DYNA EXTERN> -176.02035 -477.29383 0.00000 -275.89883 0.00000 DYNA PRESS> 0.00000 -645.64472 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 -412.77075 263.93294 -676.70370 319.65607 DYNA PROP> 19.78967 -409.75469 270.33988 3.01607 75.91075 DYNA INTERN> 72.73805 96.46361 0.00000 43.55058 32.35097 DYNA EXTERN> -146.77176 -504.75803 0.00000 -270.27712 0.00000 DYNA PRESS> 0.00000 -50.60717 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 -412.07153 242.57345 -654.64498 293.78703 DYNA PROP> 21.36993 -409.71113 249.73323 2.36040 145.91316 DYNA INTERN> 85.84795 108.41815 0.00000 41.25128 27.67556 DYNA EXTERN> -153.45845 -493.69905 0.00000 -270.68043 0.00000 DYNA PRESS> 0.00000 -97.27544 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 662.00000 -412.08524 242.69435 -654.77958 293.93346 AVER PROP> 21.13343 -409.73087 249.75654 2.35437 266.84051 AVER INTERN> 80.14252 108.83225 0.00000 35.98241 33.02509 AVER EXTERN> -160.74359 -480.01033 0.00000 -272.00793 0.00000 AVER PRESS> 0.00000 -177.89368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 662.00000 0.43338 9.08898 9.36288 11.00790 FLUC PROP> 0.70234 0.14684 8.83911 0.45517 297.15510 FLUC INTERN> 6.52891 6.72012 0.00000 5.51936 4.07552 FLUC EXTERN> 7.49036 8.65484 0.00000 2.25874 0.00000 FLUC PRESS> 0.00000 198.10340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.71888792E-04 -2.71888792E-04 E AT STEP 0 : -409.59479 -409.59479 CORR. COEFFICIENT : -0.53450654 -0.53450654 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.07153 242.57345 -654.64498 293.78703 DYNA PROP> 21.36993 -409.21877 249.73323 2.85275 145.91316 DYNA INTERN> 85.84795 108.41815 0.00000 41.25128 27.67556 DYNA EXTERN> -153.45845 -493.69905 0.00000 -270.68043 0.00000 DYNA PRESS> 0.00000 -97.27544 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 -412.24292 245.67078 -657.91369 297.53829 DYNA PROP> 20.72049 -409.57324 252.43121 2.66968 64.75573 DYNA INTERN> 76.17018 107.24154 0.00000 41.68845 42.61306 DYNA EXTERN> -165.71077 -489.15211 0.00000 -270.76404 0.00000 DYNA PRESS> 0.00000 -43.17049 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 -411.75781 243.90215 -655.65996 295.39626 DYNA PROP> 21.72192 -409.67203 251.19266 2.08578 148.86411 DYNA INTERN> 85.46820 101.72510 0.00000 33.51820 36.35064 DYNA EXTERN> -150.82462 -490.17068 0.00000 -271.72680 0.00000 DYNA PRESS> 0.00000 -99.24274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.75781 243.90215 -655.65996 295.39626 DYNA PROP> 21.72192 -406.23092 251.19266 5.52689 148.86411 DYNA INTERN> 85.46820 101.72510 0.00000 33.51820 36.35064 DYNA EXTERN> -150.82462 -490.17068 0.00000 -271.72680 0.00000 DYNA PRESS> 0.00000 -99.24274 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 -412.35640 242.95315 -655.30955 294.24690 DYNA PROP> 21.02876 -409.70211 249.56346 2.65429 274.23444 DYNA INTERN> 88.75101 100.88464 0.00000 39.63614 31.32511 DYNA EXTERN> -156.23957 -486.64563 0.00000 -273.02125 0.00000 DYNA PRESS> 0.00000 -182.82296 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 -411.65541 246.06957 -657.72498 298.02127 DYNA PROP> 21.67894 -409.74919 253.28549 1.90622 326.62757 DYNA INTERN> 83.92309 109.79807 0.00000 29.57666 42.89155 DYNA EXTERN> -161.07635 -488.28909 0.00000 -274.54891 0.00000 DYNA PRESS> 0.00000 -217.75171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.65541 246.06957 -657.72498 298.02127 DYNA PROP> 21.67894 -408.43028 253.28549 3.22513 326.62757 DYNA INTERN> 83.92309 109.79807 0.00000 29.57666 42.89155 DYNA EXTERN> -161.07635 -488.28909 0.00000 -274.54891 0.00000 DYNA PRESS> 0.00000 -217.75171 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 -412.79336 252.42470 -665.21806 305.71814 DYNA PROP> 19.79068 -409.75348 258.46284 3.03988 -18.14780 DYNA INTERN> 68.56248 102.62512 0.00000 35.58387 38.68424 DYNA EXTERN> -163.14255 -471.27851 0.00000 -276.25272 0.00000 DYNA PRESS> 0.00000 12.09853 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 -411.76558 241.67994 -653.44552 292.70488 DYNA PROP> 21.55791 -409.84189 248.61021 1.92369 1017.59583 DYNA INTERN> 90.91609 110.68511 0.00000 32.97901 37.34380 DYNA EXTERN> -172.11563 -472.15686 0.00000 -281.09703 0.00000 DYNA PRESS> 0.00000 -678.39722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.76558 241.67994 -653.44552 292.70488 DYNA PROP> 21.55791 -408.72277 248.61021 3.04280 1017.59583 DYNA INTERN> 90.91609 110.68511 0.00000 32.97901 37.34380 DYNA EXTERN> -172.11563 -472.15686 0.00000 -281.09703 0.00000 DYNA PRESS> 0.00000 -678.39722 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 -412.10925 236.39168 -648.50094 286.30013 DYNA PROP> 20.57987 -409.71222 242.91891 2.39704 267.94141 DYNA INTERN> 78.91580 105.76311 0.00000 32.34327 34.39335 DYNA EXTERN> -139.85454 -484.25880 0.00000 -275.80313 0.00000 DYNA PRESS> 0.00000 -178.62760 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 -411.82574 227.99108 -639.81682 276.12595 DYNA PROP> 21.05347 -409.71398 234.91153 2.11176 130.53049 DYNA INTERN> 78.85290 122.55124 0.00000 30.96567 39.97347 DYNA EXTERN> -153.13939 -481.19658 0.00000 -277.82413 0.00000 DYNA PRESS> 0.00000 -87.02032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.82574 227.99108 -639.81682 276.12595 DYNA PROP> 21.05347 -409.23479 234.91153 2.59094 130.53049 DYNA INTERN> 78.85290 122.55124 0.00000 30.96567 39.97347 DYNA EXTERN> -153.13939 -481.19658 0.00000 -277.82413 0.00000 DYNA PRESS> 0.00000 -87.02032 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 -411.67543 219.35043 -631.02586 265.66103 DYNA PROP> 20.74445 -409.67051 226.32815 2.00492 -81.67610 DYNA INTERN> 77.14531 113.57179 0.00000 34.52488 38.38657 DYNA EXTERN> -139.58597 -482.82622 0.00000 -272.24222 0.00000 DYNA PRESS> 0.00000 54.45074 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 -411.87855 254.40791 -666.28646 308.12006 DYNA PROP> 20.92077 -409.49823 261.21828 2.38032 887.16205 DYNA INTERN> 83.50257 110.91079 0.00000 30.81894 31.05319 DYNA EXTERN> -159.77017 -491.22160 0.00000 -271.58019 0.00000 DYNA PRESS> 0.00000 -591.44137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.97084 243.99448 -655.96532 295.50808 AVER PROP> 20.78858 -409.69229 250.83137 2.27855 254.90302 AVER INTERN> 78.40375 109.69274 0.00000 34.78699 35.45881 AVER EXTERN> -156.83556 -483.43496 0.00000 -274.03708 0.00000 AVER PRESS> 0.00000 -169.93535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 664.00000 0.36655 8.92574 9.15422 10.81020 FLUC PROP> 0.67789 0.08940 8.76298 0.39479 276.27848 FLUC INTERN> 6.14950 6.23968 0.00000 4.55856 3.99750 FLUC EXTERN> 7.99559 7.80200 0.00000 3.39630 0.00000 FLUC PRESS> 0.00000 184.18566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.99177309E-05 1.99177309E-05 E AT STEP 0 : -409.70226 -409.70226 CORR. COEFFICIENT : 6.43123145E-02 6.43123145E-02 VELOCITIES HAVE BEEN SCALED - 1.03578 OLD TEMPERATURE - 308.1201 NEW TEMPERATURE - 330.5610 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8509017 VELOCITY : 6.17200662E-15 -2.41898543E-15 -3.83684874E-03 ANGULAR MOMENTUM : -124.81249 152.04980 1.14168572E-10 KINETIC ENERGY : 2.58888146E-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> 332000 664.00000 -393.41240 272.87406 -666.28646 330.48489 DYNA PROP> 20.92077 -391.13840 279.69070 2.27400 889.53980 DYNA INTERN> 83.50257 110.91079 0.00000 30.81894 31.05319 DYNA EXTERN> -159.77017 -491.22160 0.00000 -271.58019 0.00000 DYNA PRESS> 0.00000 -593.02654 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 -393.13875 251.37066 -644.50941 304.44156 DYNA PROP> 20.75686 -390.66248 258.25838 2.47627 505.81906 DYNA INTERN> 81.81999 121.89766 0.00000 32.57058 34.53521 DYNA EXTERN> -160.65657 -479.23456 0.00000 -275.44171 0.00000 DYNA PRESS> 0.00000 -337.21271 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 -392.65589 251.96338 -644.61926 305.15942 DYNA PROP> 22.05914 -390.90305 259.65399 1.75284 -17.22890 DYNA INTERN> 80.64574 119.81291 0.00000 33.49266 35.24426 DYNA EXTERN> -158.83948 -484.03750 0.00000 -270.93786 0.00000 DYNA PRESS> 0.00000 11.48593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96093 OLD TEMPERATURE - 305.1594 NEW TEMPERATURE - 281.7776 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8447568 VELOCITY : -6.68993901E-15 -3.18183722E-15 1.47358157E-03 ANGULAR MOMENTUM : -36.894105 -74.710426 2.54685289E-11 KINETIC ENERGY : 3.81866157E-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> 332200 664.40000 -411.97281 232.64645 -644.61926 281.76418 DYNA PROP> 22.05914 -409.40900 240.33249 2.56381 -19.60961 DYNA INTERN> 80.64574 119.81291 0.00000 33.49266 35.24426 DYNA EXTERN> -158.83948 -484.03750 0.00000 -270.93786 0.00000 DYNA PRESS> 0.00000 13.07308 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 -413.26489 238.81693 -652.08183 289.23742 DYNA PROP> 20.59971 -410.64380 245.48163 2.62109 -32.93335 DYNA INTERN> 68.22663 125.16245 0.00000 37.34939 35.54976 DYNA EXTERN> -155.00531 -488.30529 0.00000 -275.05946 0.00000 DYNA PRESS> 0.00000 21.95556 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 -412.75824 235.86798 -648.62622 285.66586 DYNA PROP> 21.32637 -410.65575 243.08268 2.10249 267.01097 DYNA INTERN> 89.46671 106.28838 0.00000 31.79319 31.30708 DYNA EXTERN> -149.27140 -482.52129 0.00000 -275.68889 0.00000 DYNA PRESS> 0.00000 -178.00731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.75824 235.86798 -648.62622 285.66586 DYNA PROP> 21.32637 -413.19756 243.08268 -0.43931 267.01097 DYNA INTERN> 89.46671 106.28838 0.00000 31.79319 31.30708 DYNA EXTERN> -149.27140 -482.52129 0.00000 -275.68889 0.00000 DYNA PRESS> 0.00000 -178.00731 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 -412.89163 234.62686 -647.51849 284.16271 DYNA PROP> 21.04632 -410.54244 241.76858 2.34919 679.81913 DYNA INTERN> 84.90925 106.88569 0.00000 42.29971 33.51393 DYNA EXTERN> -154.76924 -484.24792 0.00000 -276.10991 0.00000 DYNA PRESS> 0.00000 -453.21276 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 -412.28870 226.63281 -638.92151 274.48091 DYNA PROP> 21.31066 -410.57325 234.02681 1.71544 -294.19030 DYNA INTERN> 72.29176 114.34295 0.00000 40.53152 32.69739 DYNA EXTERN> -153.51717 -469.68530 0.00000 -275.58267 0.00000 DYNA PRESS> 0.00000 196.12687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04699 OLD TEMPERATURE - 274.4809 NEW TEMPERATURE - 300.8843 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8052715 VELOCITY : 7.99382939E-15 1.51723446E-14 4.30257313E-03 ANGULAR MOMENTUM : -81.011866 -175.06358 -2.72195735E-10 KINETIC ENERGY : 3.25551222E-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> 332600 665.20000 -390.55907 248.36244 -638.92151 300.79823 DYNA PROP> 21.31066 -388.08873 255.76185 2.47034 -291.38110 DYNA INTERN> 72.29176 114.34295 0.00000 40.53152 32.69739 DYNA EXTERN> -153.51717 -469.68530 0.00000 -275.58267 0.00000 DYNA PRESS> 0.00000 194.25407 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 -390.35155 230.70839 -621.05994 279.41695 DYNA PROP> 21.32184 -388.24225 238.09279 2.10930 -246.20713 DYNA INTERN> 91.15660 118.50656 0.00000 36.47120 39.91176 DYNA EXTERN> -163.35801 -470.48315 0.00000 -273.26489 0.00000 DYNA PRESS> 0.00000 164.13809 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 -390.02894 262.81898 -652.84792 318.30693 DYNA PROP> 22.49122 -388.40331 270.64757 1.62563 578.23374 DYNA INTERN> 88.32156 108.90645 0.00000 31.29032 35.09078 DYNA EXTERN> -170.59149 -469.28092 0.00000 -276.58462 0.00000 DYNA PRESS> 0.00000 -385.48916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.02894 262.81898 -652.84792 318.30693 DYNA PROP> 22.49122 -387.42123 270.64757 2.60771 578.23374 DYNA INTERN> 88.32156 108.90645 0.00000 31.29032 35.09078 DYNA EXTERN> -170.59149 -469.28092 0.00000 -276.58462 0.00000 DYNA PRESS> 0.00000 -385.48916 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 -390.84467 254.08192 -644.92659 307.72524 DYNA PROP> 21.68092 -388.48191 261.34734 2.36276 719.64598 DYNA INTERN> 84.75547 107.37915 0.00000 32.77410 33.96320 DYNA EXTERN> -150.20660 -476.90148 0.00000 -276.69042 0.00000 DYNA PRESS> 0.00000 -479.76399 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 -390.41518 254.16984 -644.58503 307.83173 DYNA PROP> 22.33134 -388.60957 261.98235 1.80561 165.51643 DYNA INTERN> 87.50907 111.59788 0.00000 29.21425 32.43821 DYNA EXTERN> -157.51630 -472.01556 0.00000 -275.81256 0.00000 DYNA PRESS> 0.00000 -110.34428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.09319 248.32238 -648.41556 300.74971 AVER PROP> 21.09905 -397.73751 255.39159 2.35568 258.73288 AVER INTERN> 80.57512 112.03322 0.00000 34.52598 34.84768 AVER EXTERN> -156.18672 -479.29519 0.00000 -274.91565 0.00000 AVER PRESS> 0.00000 -172.48859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 666.00000 10.52406 11.91385 10.74665 14.42918 FLUC PROP> 0.65249 10.53659 11.77885 0.40715 331.65661 FLUC INTERN> 6.49115 7.26442 0.00000 3.82082 4.36518 FLUC EXTERN> 6.18608 7.63471 0.00000 2.41862 0.00000 FLUC PRESS> 0.00000 221.10440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29278218E-02 1.29278218E-02 E AT STEP 0 : -404.20789 -404.20789 CORR. COEFFICIENT : 0.35418841 0.35418841 VELOCITIES HAVE BEEN SCALED - 0.96925 OLD TEMPERATURE - 307.8317 NEW TEMPERATURE - 289.1935 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7901129 VELOCITY : 2.23864976E-15 1.23686346E-14 7.57981232E-04 ANGULAR MOMENTUM : 3.9844053 -90.707286 -7.88604840E-11 KINETIC ENERGY : 1.01036830E-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> 333000 666.00000 -405.81426 238.77076 -644.58503 289.18150 DYNA PROP> 22.33134 -403.21280 246.57934 2.60146 163.67218 DYNA INTERN> 87.50907 111.59788 0.00000 29.21425 32.43821 DYNA EXTERN> -157.51630 -472.01556 0.00000 -275.81256 0.00000 DYNA PRESS> 0.00000 -109.11479 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 -406.55145 241.98361 -648.53506 293.07266 DYNA PROP> 20.97803 -404.12050 249.00293 2.43095 -268.12250 DYNA INTERN> 67.05865 115.43394 0.00000 37.65537 32.85785 DYNA EXTERN> -152.72575 -474.39016 0.00000 -274.42495 0.00000 DYNA PRESS> 0.00000 178.74834 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 -406.73649 247.80863 -654.54512 300.12750 DYNA PROP> 20.39153 -404.01376 254.43106 2.72273 146.97072 DYNA INTERN> 77.67310 109.96389 0.00000 32.02769 29.84896 DYNA EXTERN> -154.92064 -477.69951 0.00000 -271.43861 0.00000 DYNA PRESS> 0.00000 -97.98048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.73649 247.80863 -654.54512 300.12750 DYNA PROP> 20.39153 -406.38325 254.43106 0.35324 146.97072 DYNA INTERN> 77.67310 109.96389 0.00000 32.02769 29.84896 DYNA EXTERN> -154.92064 -477.69951 0.00000 -271.43861 0.00000 DYNA PRESS> 0.00000 -97.98048 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 -405.52329 226.47926 -632.00255 274.29494 DYNA PROP> 22.11603 -403.89106 234.12261 1.63223 382.04302 DYNA INTERN> 88.37741 110.09689 0.00000 40.74762 34.72321 DYNA EXTERN> -155.70201 -478.49979 0.00000 -271.74588 0.00000 DYNA PRESS> 0.00000 -254.69535 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 -405.47133 242.28475 -647.75608 293.43738 DYNA PROP> 22.07381 -403.81861 249.65764 1.65272 -97.37281 DYNA INTERN> 78.71872 111.18701 0.00000 36.98301 34.23813 DYNA EXTERN> -147.29923 -492.70912 0.00000 -268.87461 0.00000 DYNA PRESS> 0.00000 64.91521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.47133 242.28475 -647.75608 293.43738 DYNA PROP> 22.07381 -405.50062 249.65764 -0.02929 -97.37281 DYNA INTERN> 78.71872 111.18701 0.00000 36.98301 34.23813 DYNA EXTERN> -147.29923 -492.70912 0.00000 -268.87461 0.00000 DYNA PRESS> 0.00000 64.91521 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 -406.17317 247.53567 -653.70884 299.79690 DYNA PROP> 20.43956 -403.77998 254.02656 2.39320 -251.33229 DYNA INTERN> 82.11765 109.80968 0.00000 30.16315 36.46584 DYNA EXTERN> -156.37637 -483.60350 0.00000 -272.28528 0.00000 DYNA PRESS> 0.00000 167.55486 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 -406.09011 252.40755 -658.49766 305.69737 DYNA PROP> 21.04911 -403.93995 259.23711 2.15015 466.42186 DYNA INTERN> 86.20940 119.74812 0.00000 33.27559 34.04098 DYNA EXTERN> -170.83588 -485.81267 0.00000 -275.12319 0.00000 DYNA PRESS> 0.00000 -310.94790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09011 252.40755 -658.49766 305.69737 DYNA PROP> 21.04911 -406.11323 259.23711 -0.02312 466.42186 DYNA INTERN> 86.20940 119.74812 0.00000 33.27559 34.04098 DYNA EXTERN> -170.83588 -485.81267 0.00000 -275.12319 0.00000 DYNA PRESS> 0.00000 -310.94790 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 -405.67002 232.79742 -638.46744 281.94703 DYNA PROP> 21.27789 -403.99518 240.08724 1.67484 268.35463 DYNA INTERN> 73.96777 119.54398 0.00000 40.36642 44.39648 DYNA EXTERN> -162.78997 -479.52896 0.00000 -274.42316 0.00000 DYNA PRESS> 0.00000 -178.90309 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 -406.07632 229.25040 -635.32672 277.65114 DYNA PROP> 21.57753 -404.19702 236.23456 1.87930 39.26278 DYNA INTERN> 82.12814 122.55729 0.00000 30.48431 29.56849 DYNA EXTERN> -150.17643 -475.11347 0.00000 -274.77505 0.00000 DYNA PRESS> 0.00000 -26.17519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07632 229.25040 -635.32672 277.65114 DYNA PROP> 21.57753 -404.63568 236.23456 1.44063 39.26278 DYNA INTERN> 82.12814 122.55729 0.00000 30.48431 29.56849 DYNA EXTERN> -150.17643 -475.11347 0.00000 -274.77505 0.00000 DYNA PRESS> 0.00000 -26.17519 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 -405.98302 234.23638 -640.21940 283.68980 DYNA PROP> 21.35238 -404.09427 241.23038 1.88875 -91.27658 DYNA INTERN> 75.80200 114.48332 0.00000 43.05104 38.57203 DYNA EXTERN> -157.42564 -483.42508 0.00000 -271.27708 0.00000 DYNA PRESS> 0.00000 60.85105 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 -406.17739 246.72004 -652.89743 298.80908 DYNA PROP> 20.43621 -403.97407 253.32813 2.20332 -158.07211 DYNA INTERN> 73.47678 109.32757 0.00000 38.46448 35.18172 DYNA EXTERN> -157.15140 -479.85227 0.00000 -272.34430 0.00000 DYNA PRESS> 0.00000 105.38141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.26113 245.09814 -651.35927 296.84476 AVER PROP> 21.00694 -403.97597 251.95220 2.28516 245.85839 AVER INTERN> 79.92372 108.80110 0.00000 36.52487 34.51090 AVER EXTERN> -156.46781 -481.37962 0.00000 -273.27243 0.00000 AVER PRESS> 0.00000 -163.90559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 668.00000 0.40803 8.24888 8.48349 9.99044 FLUC PROP> 0.66634 0.14481 8.01327 0.41283 273.06556 FLUC INTERN> 6.23310 6.33009 0.00000 3.87049 3.97155 FLUC EXTERN> 6.68091 5.83644 0.00000 1.93329 0.00000 FLUC PRESS> 0.00000 182.04370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.80117425E-05 -5.80117425E-05 E AT STEP 0 : -403.94694 -403.94694 CORR. COEFFICIENT : -0.11564398 -0.11564398 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17739 246.72004 -652.89743 298.80908 DYNA PROP> 20.43621 -405.62579 253.32813 0.55160 -158.07211 DYNA INTERN> 73.47678 109.32757 0.00000 38.46448 35.18172 DYNA EXTERN> -157.15140 -479.85227 0.00000 -272.34430 0.00000 DYNA PRESS> 0.00000 105.38141 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 -406.36567 239.18130 -645.54697 289.67871 DYNA PROP> 20.59078 -403.99132 245.76496 2.37436 -357.42335 DYNA INTERN> 73.62422 110.28605 0.00000 38.03675 31.03144 DYNA EXTERN> -142.09640 -486.10979 0.00000 -270.31926 0.00000 DYNA PRESS> 0.00000 238.28223 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 -406.80740 251.06831 -657.87572 304.07538 DYNA PROP> 20.35723 -403.96301 257.53681 2.84439 991.26378 DYNA INTERN> 83.48860 93.99588 0.00000 45.22529 35.12609 DYNA EXTERN> -175.63388 -461.44899 0.00000 -278.62870 0.00000 DYNA PRESS> 0.00000 -660.84252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.80740 251.06831 -657.87572 304.07538 DYNA PROP> 20.35723 -403.07833 257.53681 3.72907 991.26378 DYNA INTERN> 83.48860 93.99588 0.00000 45.22529 35.12609 DYNA EXTERN> -175.63388 -461.44899 0.00000 -278.62870 0.00000 DYNA PRESS> 0.00000 -660.84252 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 -407.22293 264.50064 -671.72357 320.34362 DYNA PROP> 19.93744 -403.94022 270.75575 3.28271 224.15583 DYNA INTERN> 76.21355 97.56327 0.00000 34.86959 30.95189 DYNA EXTERN> -156.91265 -480.67688 0.00000 -273.73234 0.00000 DYNA PRESS> 0.00000 -149.43722 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 -407.03615 264.70190 -671.73805 320.58738 DYNA PROP> 20.20730 -404.01156 270.96051 3.02458 388.00729 DYNA INTERN> 71.94214 89.29697 0.00000 43.27147 40.55996 DYNA EXTERN> -163.78164 -481.01191 0.00000 -272.01504 0.00000 DYNA PRESS> 0.00000 -258.67152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.03615 264.70190 -671.73805 320.58738 DYNA PROP> 20.20730 -403.14452 270.96051 3.89163 388.00729 DYNA INTERN> 71.94214 89.29697 0.00000 43.27147 40.55996 DYNA EXTERN> -163.78164 -481.01191 0.00000 -272.01504 0.00000 DYNA PRESS> 0.00000 -258.67152 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 -406.82507 260.04241 -666.86748 314.94415 DYNA PROP> 20.31375 -403.77835 266.36844 3.04672 355.32609 DYNA INTERN> 78.88304 96.94938 0.00000 39.41452 29.10202 DYNA EXTERN> -155.80683 -481.33353 0.00000 -274.07607 0.00000 DYNA PRESS> 0.00000 -236.88406 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 -405.76434 242.42914 -648.19348 293.61225 DYNA PROP> 21.79798 -403.88873 249.90852 1.87561 -7.44341 DYNA INTERN> 86.04943 98.98843 0.00000 46.14097 39.13345 DYNA EXTERN> -161.43566 -485.09379 0.00000 -271.97631 0.00000 DYNA PRESS> 0.00000 4.96228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76434 242.42914 -648.19348 293.61225 DYNA PROP> 21.79798 -400.86466 249.90852 4.89968 -7.44341 DYNA INTERN> 86.04943 98.98843 0.00000 46.14097 39.13345 DYNA EXTERN> -161.43566 -485.09379 0.00000 -271.97631 0.00000 DYNA PRESS> 0.00000 4.96228 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 -406.59660 254.22687 -660.82347 307.90080 DYNA PROP> 20.50113 -404.01370 260.92937 2.58290 305.79959 DYNA INTERN> 86.03594 97.87481 0.00000 36.30165 33.29324 DYNA EXTERN> -151.07123 -488.02465 0.00000 -275.23324 0.00000 DYNA PRESS> 0.00000 -203.86640 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 -405.77859 240.62969 -646.40828 291.43289 DYNA PROP> 21.39743 -403.91940 247.89368 1.85919 626.02122 DYNA INTERN> 85.59109 103.28984 0.00000 42.83229 34.67724 DYNA EXTERN> -167.07975 -469.63636 0.00000 -276.08262 0.00000 DYNA PRESS> 0.00000 -417.34748 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> 334800 669.60000 -405.77859 240.62969 -646.40828 291.43289 DYNA PROP> 21.39743 -402.16790 247.89368 3.61069 626.02122 DYNA INTERN> 85.59109 103.28984 0.00000 42.83229 34.67724 DYNA EXTERN> -167.07975 -469.63636 0.00000 -276.08262 0.00000 DYNA PRESS> 0.00000 -417.34748 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 -406.20362 232.84074 -639.04436 281.99950 DYNA PROP> 21.15546 -403.86245 239.89962 2.34117 288.23693 DYNA INTERN> 83.51895 103.19720 0.00000 40.47705 37.15403 DYNA EXTERN> -155.92770 -473.14191 0.00000 -274.32198 0.00000 DYNA PRESS> 0.00000 -192.15796 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 -406.12797 243.22189 -649.34987 294.57238 DYNA PROP> 20.74910 -403.93706 250.34500 2.19092 101.45017 DYNA INTERN> 76.60509 99.39070 0.00000 32.90032 40.79198 DYNA EXTERN> -155.68604 -464.32505 0.00000 -279.02685 0.00000 DYNA PRESS> 0.00000 -67.63345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.28320 244.99324 -651.27644 296.71771 AVER PROP> 21.03721 -403.97461 251.91850 2.30859 246.45246 AVER INTERN> 80.75774 106.20122 0.00000 37.45215 35.57751 AVER EXTERN> -156.71920 -480.32737 0.00000 -274.21848 0.00000 AVER PRESS> 0.00000 -164.30164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 670.00000 0.39190 8.86652 9.13471 10.73848 FLUC PROP> 0.65973 0.07887 8.63842 0.42004 251.59685 FLUC INTERN> 6.35713 6.59670 0.00000 4.54718 4.18962 FLUC EXTERN> 6.47287 7.07448 0.00000 2.27539 0.00000 FLUC PRESS> 0.00000 167.73124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.24311672E-05 9.24311672E-05 E AT STEP 0 : -404.02087 -404.02087 CORR. COEFFICIENT : 0.33831668 0.33831668 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.12797 243.22189 -649.34987 294.57238 DYNA PROP> 20.74910 -404.31741 250.34500 1.81056 101.45017 DYNA INTERN> 76.60509 99.39070 0.00000 32.90032 40.79198 DYNA EXTERN> -155.68604 -464.32505 0.00000 -279.02685 0.00000 DYNA PRESS> 0.00000 -67.63345 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 -406.40526 250.88537 -657.29063 303.85382 DYNA PROP> 20.39819 -403.86859 257.93570 2.53667 248.12627 DYNA INTERN> 75.27168 109.69251 0.00000 30.61413 28.79630 DYNA EXTERN> -156.86411 -469.37522 0.00000 -275.42592 0.00000 DYNA PRESS> 0.00000 -165.41751 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 -406.47248 238.63982 -645.11230 289.02291 DYNA PROP> 20.53767 -403.83388 245.64279 2.63859 -221.55752 DYNA INTERN> 74.26927 118.70287 0.00000 41.80970 32.35489 DYNA EXTERN> -163.55552 -475.41356 0.00000 -273.27994 0.00000 DYNA PRESS> 0.00000 147.70502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47248 238.63982 -645.11230 289.02291 DYNA PROP> 20.53767 -404.46218 245.64279 2.01029 -221.55752 DYNA INTERN> 74.26927 118.70287 0.00000 41.80970 32.35489 DYNA EXTERN> -163.55552 -475.41356 0.00000 -273.27994 0.00000 DYNA PRESS> 0.00000 147.70502 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 -406.14596 235.21600 -641.36196 284.87624 DYNA PROP> 22.06429 -403.84528 242.62989 2.30068 486.21539 DYNA INTERN> 95.35088 108.63855 0.00000 31.59352 35.94631 DYNA EXTERN> -156.17903 -480.73696 0.00000 -275.97523 0.00000 DYNA PRESS> 0.00000 -324.14359 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 -405.76714 239.26473 -645.03187 289.77976 DYNA PROP> 22.11473 -403.95356 246.95504 1.81358 55.53566 DYNA INTERN> 83.07681 112.34305 0.00000 34.90263 32.01245 DYNA EXTERN> -157.46218 -473.88244 0.00000 -276.02219 0.00000 DYNA PRESS> 0.00000 -37.02378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76714 239.26473 -645.03187 289.77976 DYNA PROP> 22.11473 -401.55041 246.95504 4.21673 55.53566 DYNA INTERN> 83.07681 112.34305 0.00000 34.90263 32.01245 DYNA EXTERN> -157.46218 -473.88244 0.00000 -276.02219 0.00000 DYNA PRESS> 0.00000 -37.02378 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 -405.93673 241.61387 -647.55060 292.62486 DYNA PROP> 22.10985 -403.83312 249.26792 2.10361 461.78984 DYNA INTERN> 94.83525 112.83344 0.00000 30.29512 29.99073 DYNA EXTERN> -157.66077 -483.19824 0.00000 -274.64613 0.00000 DYNA PRESS> 0.00000 -307.85989 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 -406.20373 254.87279 -661.07652 308.68309 DYNA PROP> 21.67068 -403.81716 262.11791 2.38657 -29.80692 DYNA INTERN> 81.60607 110.54474 0.00000 24.95837 32.23945 DYNA EXTERN> -144.58918 -494.24607 0.00000 -271.58990 0.00000 DYNA PRESS> 0.00000 19.87128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20373 254.87279 -661.07652 308.68309 DYNA PROP> 21.67068 -404.24522 262.11791 1.95851 -29.80692 DYNA INTERN> 81.60607 110.54474 0.00000 24.95837 32.23945 DYNA EXTERN> -144.58918 -494.24607 0.00000 -271.58990 0.00000 DYNA PRESS> 0.00000 19.87128 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 -406.10735 237.19126 -643.29861 287.26853 DYNA PROP> 21.87986 -403.95995 244.73953 2.14740 282.72306 DYNA INTERN> 88.94062 104.98152 0.00000 34.93155 32.80131 DYNA EXTERN> -140.58760 -489.17610 0.00000 -275.18992 0.00000 DYNA PRESS> 0.00000 -188.48204 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 -406.36561 252.24485 -658.61046 305.50032 DYNA PROP> 21.09371 -403.99796 259.19605 2.36765 682.40328 DYNA INTERN> 84.01476 107.73408 0.00000 30.73817 32.30882 DYNA EXTERN> -167.31543 -465.87718 0.00000 -280.21369 0.00000 DYNA PRESS> 0.00000 -454.93552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.36561 252.24485 -658.61046 305.50032 DYNA PROP> 21.09371 -404.03112 259.19605 2.33448 682.40328 DYNA INTERN> 84.01476 107.73408 0.00000 30.73817 32.30882 DYNA EXTERN> -167.31543 -465.87718 0.00000 -280.21369 0.00000 DYNA PRESS> 0.00000 -454.93552 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 -405.97981 245.93729 -651.91710 297.86106 DYNA PROP> 21.19439 -403.81688 253.27615 2.16294 -260.57778 DYNA INTERN> 71.68359 119.60882 0.00000 31.21591 24.11193 DYNA EXTERN> -150.71315 -472.46542 0.00000 -275.35877 0.00000 DYNA PRESS> 0.00000 173.71852 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 -406.30305 248.74894 -655.05199 301.26633 DYNA PROP> 20.87767 -403.81301 255.49268 2.49004 -82.37319 DYNA INTERN> 72.15644 106.73995 0.00000 41.52580 40.88671 DYNA EXTERN> -158.95072 -482.92685 0.00000 -274.48332 0.00000 DYNA PRESS> 0.00000 54.91546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.28419 244.42262 -650.70681 296.02661 AVER PROP> 21.21415 -403.89195 251.59839 2.39224 250.87023 AVER INTERN> 79.98919 109.85850 0.00000 34.27149 34.75676 AVER EXTERN> -155.15902 -478.54274 0.00000 -275.88100 0.00000 AVER PRESS> 0.00000 -167.24682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 672.00000 0.34920 8.36063 8.56162 10.12578 FLUC PROP> 0.54573 0.07287 8.17196 0.37445 242.16160 FLUC INTERN> 6.14316 6.51333 0.00000 4.39863 4.13960 FLUC EXTERN> 6.14348 6.90219 0.00000 2.15614 0.00000 FLUC PRESS> 0.00000 161.44107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.25082725E-05 5.25082725E-05 E AT STEP 0 : -403.91823 -403.91823 CORR. COEFFICIENT : 0.20800891 0.20800891 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30305 248.74894 -655.05199 301.26633 DYNA PROP> 20.87767 -404.22930 255.49268 2.07375 -82.37319 DYNA INTERN> 72.15644 106.73995 0.00000 41.52580 40.88671 DYNA EXTERN> -158.95072 -482.92685 0.00000 -274.48332 0.00000 DYNA PRESS> 0.00000 54.91546 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 -406.86047 245.84739 -652.70786 297.75219 DYNA PROP> 20.49393 -403.81545 252.31410 3.04501 277.25490 DYNA INTERN> 77.97438 97.47009 0.00000 36.45928 32.23932 DYNA EXTERN> -144.09032 -474.51583 0.00000 -278.24478 0.00000 DYNA PRESS> 0.00000 -184.83660 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 -406.09048 228.39554 -634.48602 276.61580 DYNA PROP> 21.17604 -404.11056 235.92473 1.97992 360.18131 DYNA INTERN> 76.92265 125.65095 0.00000 35.57938 33.12293 DYNA EXTERN> -146.16260 -482.07466 0.00000 -277.52468 0.00000 DYNA PRESS> 0.00000 -240.12087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09048 228.39554 -634.48602 276.61580 DYNA PROP> 21.17604 -404.28673 235.92473 1.80375 360.18131 DYNA INTERN> 76.92265 125.65095 0.00000 35.57938 33.12293 DYNA EXTERN> -146.16260 -482.07466 0.00000 -277.52468 0.00000 DYNA PRESS> 0.00000 -240.12087 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 -406.76006 251.10394 -657.86399 304.11853 DYNA PROP> 20.39844 -403.92352 257.73193 2.83653 316.91971 DYNA INTERN> 76.11004 102.03894 0.00000 37.18653 34.40420 DYNA EXTERN> -161.83557 -469.11422 0.00000 -276.65391 0.00000 DYNA PRESS> 0.00000 -211.27981 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 -406.32665 251.35278 -657.67943 304.41991 DYNA PROP> 20.10212 -403.89108 258.25239 2.43557 -223.18635 DYNA INTERN> 68.91984 115.80962 0.00000 37.03088 30.33721 DYNA EXTERN> -158.20460 -481.65089 0.00000 -269.92148 0.00000 DYNA PRESS> 0.00000 148.79090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.32665 251.35278 -657.67943 304.41991 DYNA PROP> 20.10212 -405.10891 258.25239 1.21774 -223.18635 DYNA INTERN> 68.91984 115.80962 0.00000 37.03088 30.33721 DYNA EXTERN> -158.20460 -481.65089 0.00000 -269.92148 0.00000 DYNA PRESS> 0.00000 148.79090 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 -406.10242 239.45937 -645.56179 290.01550 DYNA PROP> 20.85105 -403.95729 246.84425 2.14513 288.73362 DYNA INTERN> 77.69664 116.29271 0.00000 27.44547 40.89788 DYNA EXTERN> -154.20280 -480.15820 0.00000 -273.53347 0.00000 DYNA PRESS> 0.00000 -192.48908 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 -406.20733 233.23662 -639.44395 282.47896 DYNA PROP> 20.99986 -403.91920 240.37856 2.28812 148.85417 DYNA INTERN> 77.13124 106.22605 0.00000 44.12814 38.32471 DYNA EXTERN> -152.28480 -475.49926 0.00000 -277.47003 0.00000 DYNA PRESS> 0.00000 -99.23611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20733 233.23662 -639.44395 282.47896 DYNA PROP> 20.99986 -402.90310 240.37856 3.30423 148.85417 DYNA INTERN> 77.13124 106.22605 0.00000 44.12814 38.32471 DYNA EXTERN> -152.28480 -475.49926 0.00000 -277.47003 0.00000 DYNA PRESS> 0.00000 -99.23611 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 -406.43243 241.14263 -647.57506 292.05413 DYNA PROP> 20.27071 -403.77048 247.97745 2.66195 -26.60609 DYNA INTERN> 69.61792 120.70734 0.00000 36.70163 38.90765 DYNA EXTERN> -165.54077 -475.20106 0.00000 -272.76777 0.00000 DYNA PRESS> 0.00000 17.73739 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 -406.27017 244.65921 -650.92938 296.31315 DYNA PROP> 20.28395 -403.61415 251.48938 2.65602 172.61652 DYNA INTERN> 68.72535 108.78283 0.00000 31.58231 41.62215 DYNA EXTERN> -157.80079 -473.91169 0.00000 -269.92955 0.00000 DYNA PRESS> 0.00000 -115.07768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27017 244.65921 -650.92938 296.31315 DYNA PROP> 20.28395 -403.40298 251.48938 2.86719 172.61652 DYNA INTERN> 68.72535 108.78283 0.00000 31.58231 41.62215 DYNA EXTERN> -157.80079 -473.91169 0.00000 -269.92955 0.00000 DYNA PRESS> 0.00000 -115.07768 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 -405.94461 234.00513 -639.94973 283.40971 DYNA PROP> 21.84900 -403.79131 241.60471 2.15330 587.86446 DYNA INTERN> 80.67956 123.90918 0.00000 34.14015 36.75741 DYNA EXTERN> -164.13327 -481.03463 0.00000 -270.26813 0.00000 DYNA PRESS> 0.00000 -391.90964 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 -406.14045 235.43584 -641.57628 285.14248 DYNA PROP> 21.85179 -404.02187 243.07401 2.11857 754.14949 DYNA INTERN> 82.01321 120.22214 0.00000 41.47885 31.36333 DYNA EXTERN> -172.96628 -470.61860 0.00000 -273.06894 0.00000 DYNA PRESS> 0.00000 -502.76632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.24639 243.52890 -649.77529 294.94420 AVER PROP> 21.02769 -403.87869 250.63342 2.36770 251.40597 AVER INTERN> 78.17429 109.80534 0.00000 35.48774 35.65769 AVER EXTERN> -158.42364 -476.42496 0.00000 -274.05175 0.00000 AVER PRESS> 0.00000 -167.60398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 674.00000 0.42706 8.02412 8.28948 9.71822 FLUC PROP> 0.67372 0.13551 7.78054 0.44967 287.13330 FLUC INTERN> 6.28493 6.82663 0.00000 3.69007 4.19717 FLUC EXTERN> 6.65037 5.64783 0.00000 3.38450 0.00000 FLUC PRESS> 0.00000 191.42220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.18281633E-04 2.18281633E-04 E AT STEP 0 : -403.98794 -403.98794 CORR. COEFFICIENT : 0.46501597 0.46501597 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.14045 235.43584 -641.57628 285.14248 DYNA PROP> 21.85179 -404.12212 243.07401 2.01832 754.14949 DYNA INTERN> 82.01321 120.22214 0.00000 41.47885 31.36333 DYNA EXTERN> -172.96628 -470.61860 0.00000 -273.06894 0.00000 DYNA PRESS> 0.00000 -502.76632 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 -406.39948 238.70280 -645.10229 289.09919 DYNA PROP> 21.55438 -403.86507 245.98078 2.53441 237.03531 DYNA INTERN> 84.55128 112.12650 0.00000 36.01969 29.79684 DYNA EXTERN> -155.52801 -480.95679 0.00000 -271.11181 0.00000 DYNA PRESS> 0.00000 -158.02354 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 -407.12253 249.79007 -656.91260 302.52727 DYNA PROP> 20.77181 -403.85553 256.58331 3.26701 14.55382 DYNA INTERN> 77.76054 112.51378 0.00000 35.51979 31.73984 DYNA EXTERN> -158.81897 -484.61757 0.00000 -271.01001 0.00000 DYNA PRESS> 0.00000 -9.70255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12253 249.79007 -656.91260 302.52727 DYNA PROP> 20.77181 -405.52382 256.58331 1.59871 14.55382 DYNA INTERN> 77.76054 112.51378 0.00000 35.51979 31.73984 DYNA EXTERN> -158.81897 -484.61757 0.00000 -271.01001 0.00000 DYNA PRESS> 0.00000 -9.70255 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 -405.34024 230.64676 -635.98700 279.34231 DYNA PROP> 23.09491 -403.91845 239.07067 1.42179 361.44929 DYNA INTERN> 94.66727 104.47499 0.00000 40.79802 30.53121 DYNA EXTERN> -152.79975 -482.49325 0.00000 -271.16549 0.00000 DYNA PRESS> 0.00000 -240.96619 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 -406.52860 255.50773 -662.03633 309.45208 DYNA PROP> 20.66688 -403.78981 262.73160 2.73879 422.37268 DYNA INTERN> 75.60563 108.66348 0.00000 33.83780 32.57667 DYNA EXTERN> -168.16355 -475.90399 0.00000 -268.65238 0.00000 DYNA PRESS> 0.00000 -281.58179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52860 255.50773 -662.03633 309.45208 DYNA PROP> 20.66688 -401.27327 262.73160 5.25533 422.37268 DYNA INTERN> 75.60563 108.66348 0.00000 33.83780 32.57667 DYNA EXTERN> -168.16355 -475.90399 0.00000 -268.65238 0.00000 DYNA PRESS> 0.00000 -281.58179 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 -406.72862 244.60545 -651.33408 296.24805 DYNA PROP> 20.98751 -403.71463 251.50531 3.01399 -60.66819 DYNA INTERN> 75.35957 106.53123 0.00000 43.68228 40.08510 DYNA EXTERN> -162.13975 -483.86054 0.00000 -270.99197 0.00000 DYNA PRESS> 0.00000 40.44546 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 -406.45057 244.52451 -650.97508 296.15002 DYNA PROP> 20.32123 -403.65276 251.38569 2.79782 -79.65271 DYNA INTERN> 75.63850 104.82674 0.00000 46.74130 28.04215 DYNA EXTERN> -157.43540 -479.82174 0.00000 -268.96664 0.00000 DYNA PRESS> 0.00000 53.10180 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> 337600 675.20000 -406.45057 244.52451 -650.97508 296.15002 DYNA PROP> 20.32123 -402.51672 251.38569 3.93385 -79.65271 DYNA INTERN> 75.63850 104.82674 0.00000 46.74130 28.04215 DYNA EXTERN> -157.43540 -479.82174 0.00000 -268.96664 0.00000 DYNA PRESS> 0.00000 53.10180 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 -405.91014 240.36723 -646.27737 291.11502 DYNA PROP> 20.81209 -403.68127 248.05414 2.22887 526.04803 DYNA INTERN> 83.65812 107.69528 0.00000 40.90396 32.49438 DYNA EXTERN> -157.68382 -484.68927 0.00000 -268.65602 0.00000 DYNA PRESS> 0.00000 -350.69868 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 -406.03619 247.19001 -653.22621 299.37827 DYNA PROP> 21.03917 -403.77496 254.76017 2.26123 517.93889 DYNA INTERN> 78.56342 107.50270 0.00000 36.11725 36.56075 DYNA EXTERN> -164.39228 -473.74965 0.00000 -273.82840 0.00000 DYNA PRESS> 0.00000 -345.29259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03619 247.19001 -653.22621 299.37827 DYNA PROP> 21.03917 -404.21651 254.76017 1.81968 517.93889 DYNA INTERN> 78.56342 107.50270 0.00000 36.11725 36.56075 DYNA EXTERN> -164.39228 -473.74965 0.00000 -273.82840 0.00000 DYNA PRESS> 0.00000 -345.29259 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 -406.62631 254.49532 -661.12163 308.22592 DYNA PROP> 20.57533 -403.81376 261.52488 2.81255 -84.59646 DYNA INTERN> 74.63173 104.68206 0.00000 39.01462 32.80020 DYNA EXTERN> -160.96076 -481.58392 0.00000 -269.70556 0.00000 DYNA PRESS> 0.00000 56.39764 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 -406.18341 241.96475 -648.14815 293.04982 DYNA PROP> 22.08599 -403.84561 249.42532 2.33779 457.64972 DYNA INTERN> 91.41339 101.98542 0.00000 37.68480 37.95504 DYNA EXTERN> -171.35627 -473.12933 0.00000 -272.70120 0.00000 DYNA PRESS> 0.00000 -305.09982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.29089 244.47869 -650.76958 296.09451 AVER PROP> 21.30923 -403.82413 251.87779 2.46676 243.02400 AVER INTERN> 79.63632 109.61494 0.00000 37.16661 34.79576 AVER EXTERN> -161.01280 -480.25782 0.00000 -270.71258 0.00000 AVER PRESS> 0.00000 -162.01600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 676.00000 0.45720 8.25638 8.57024 9.99952 FLUC PROP> 0.65938 0.11852 7.95998 0.48867 262.72174 FLUC INTERN> 6.45347 7.11293 0.00000 4.38315 4.07658 FLUC EXTERN> 6.39759 7.23842 0.00000 1.88094 0.00000 FLUC PRESS> 0.00000 175.14783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50924907E-04 2.50924907E-04 E AT STEP 0 : -403.94971 -403.94971 CORR. COEFFICIENT : 0.61118137 0.61118137 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.18341 241.96475 -648.14815 293.04982 DYNA PROP> 22.08599 -403.25601 249.42532 2.92740 457.64972 DYNA INTERN> 91.41339 101.98542 0.00000 37.68480 37.95504 DYNA EXTERN> -171.35627 -473.12933 0.00000 -272.70120 0.00000 DYNA PRESS> 0.00000 -305.09982 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 -407.08458 248.57331 -655.65790 301.05363 DYNA PROP> 20.27691 -403.95410 255.19836 3.13048 913.82599 DYNA INTERN> 81.04773 104.18750 0.00000 38.61729 27.25566 DYNA EXTERN> -162.99615 -464.79144 0.00000 -278.97848 0.00000 DYNA PRESS> 0.00000 -609.21732 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 -405.85576 231.22123 -637.07699 280.03807 DYNA PROP> 22.14168 -404.22999 239.27207 1.62577 205.69939 DYNA INTERN> 85.65625 119.65057 0.00000 28.65372 34.27447 DYNA EXTERN> -160.03763 -469.22803 0.00000 -276.04634 0.00000 DYNA PRESS> 0.00000 -137.13293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.85576 231.22123 -637.07699 280.03807 DYNA PROP> 22.14168 -404.61313 239.27207 1.24262 205.69939 DYNA INTERN> 85.65625 119.65057 0.00000 28.65372 34.27447 DYNA EXTERN> -160.03763 -469.22803 0.00000 -276.04634 0.00000 DYNA PRESS> 0.00000 -137.13293 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 -406.15190 227.04267 -633.19457 274.97730 DYNA PROP> 22.54306 -404.20471 234.79384 1.94719 62.43439 DYNA INTERN> 92.64192 102.78694 0.00000 33.62769 33.17503 DYNA EXTERN> -145.75400 -475.15851 0.00000 -274.51365 0.00000 DYNA PRESS> 0.00000 -41.62293 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 -406.59641 249.08240 -655.67881 301.67020 DYNA PROP> 21.34581 -403.91554 256.24922 2.68087 -112.98773 DYNA INTERN> 79.97592 109.59048 0.00000 32.26048 28.92705 DYNA EXTERN> -166.39013 -469.83237 0.00000 -270.21022 0.00000 DYNA PRESS> 0.00000 75.32515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03458 OLD TEMPERATURE - 301.6702 NEW TEMPERATURE - 322.8966 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6846305 VELOCITY : 1.15704606E-15 -1.10710258E-14 -6.62114926E-03 ANGULAR MOMENTUM : 6.1126266 -38.507312 2.49087325E-10 KINETIC ENERGY : 7.70955952E-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> 338400 676.80000 -389.14890 266.52990 -655.67881 322.80132 DYNA PROP> 21.34581 -386.75719 273.70145 2.39172 -110.82878 DYNA INTERN> 79.97592 109.59048 0.00000 32.26048 28.92705 DYNA EXTERN> -166.39013 -469.83237 0.00000 -270.21022 0.00000 DYNA PRESS> 0.00000 73.88585 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 -389.30217 269.47297 -658.77513 326.36574 DYNA PROP> 21.49700 -386.05116 276.55485 3.25101 329.32550 DYNA INTERN> 81.16356 95.40874 0.00000 33.25708 37.83122 DYNA EXTERN> -154.15763 -480.49323 0.00000 -271.78488 0.00000 DYNA PRESS> 0.00000 -219.55033 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 -388.74786 249.93919 -638.68704 302.70787 DYNA PROP> 21.67088 -385.94094 257.26167 2.80691 204.34557 DYNA INTERN> 72.33390 114.78038 0.00000 31.58280 39.55712 DYNA EXTERN> -157.20524 -468.31889 0.00000 -271.41713 0.00000 DYNA PRESS> 0.00000 -136.23038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97850 OLD TEMPERATURE - 302.7079 NEW TEMPERATURE - 289.8301 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6881447 VELOCITY : -4.59257798E-15 -1.49568445E-15 -5.02979396E-04 ANGULAR MOMENTUM : 8.5894763 -61.405518 -4.37886463E-12 KINETIC ENERGY : 4.44900812E-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> 338600 677.20000 -399.38528 239.30177 -638.68704 289.82461 DYNA PROP> 21.67088 -396.94472 246.62156 2.44056 203.03407 DYNA INTERN> 72.33390 114.78038 0.00000 31.58280 39.55712 DYNA EXTERN> -157.20524 -468.31889 0.00000 -271.41713 0.00000 DYNA PRESS> 0.00000 -135.35605 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 -399.62810 247.77088 -647.39897 300.08178 DYNA PROP> 21.23659 -396.82505 254.96324 2.80304 773.30292 DYNA INTERN> 83.64523 109.78046 0.00000 33.94611 35.64810 DYNA EXTERN> -162.81398 -475.19153 0.00000 -272.41337 0.00000 DYNA PRESS> 0.00000 -515.53528 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 -399.86705 262.32056 -662.18762 317.70328 DYNA PROP> 21.12659 -396.87427 269.27741 2.99278 160.82253 DYNA INTERN> 78.86679 103.95043 0.00000 34.49568 29.11078 DYNA EXTERN> -161.45928 -474.61747 0.00000 -272.53454 0.00000 DYNA PRESS> 0.00000 -107.21502 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> 338800 677.60000 -399.86705 262.32056 -662.18762 317.70328 DYNA PROP> 21.12659 -399.76376 269.27741 0.10329 160.82253 DYNA INTERN> 78.86679 103.95043 0.00000 34.49568 29.11078 DYNA EXTERN> -161.45928 -474.61747 0.00000 -272.53454 0.00000 DYNA PRESS> 0.00000 -107.21502 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 -399.08425 253.38196 -652.46620 306.87750 DYNA PROP> 22.35516 -397.02088 261.09919 2.06337 215.88009 DYNA INTERN> 81.44802 119.40039 0.00000 34.96311 33.49599 DYNA EXTERN> -155.15783 -494.86829 0.00000 -271.74760 0.00000 DYNA PRESS> 0.00000 -143.92006 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 -399.51573 236.93926 -636.45499 286.96332 DYNA PROP> 21.44448 -397.06338 244.29932 2.45236 21.49829 DYNA INTERN> 82.88321 114.41812 0.00000 28.88135 37.88573 DYNA EXTERN> -143.10976 -482.21120 0.00000 -275.20244 0.00000 DYNA PRESS> 0.00000 -14.33219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.08366 245.35327 -645.43693 297.15375 AVER PROP> 21.54294 -397.60150 252.79811 2.48216 253.99384 AVER INTERN> 83.58288 109.38896 0.00000 34.80726 34.17167 AVER EXTERN> -158.31384 -475.93192 0.00000 -273.14194 0.00000 AVER PRESS> 0.00000 -169.32923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 678.00000 6.55570 9.43303 8.70731 11.42459 FLUC PROP> 0.64744 6.58977 9.28748 0.41621 282.52094 FLUC INTERN> 6.25558 7.24681 0.00000 3.56557 3.73230 FLUC EXTERN> 7.76210 7.89592 0.00000 2.52377 0.00000 FLUC PRESS> 0.00000 188.34729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02267188E-02 1.02267188E-02 E AT STEP 0 : -402.71997 -402.71997 CORR. COEFFICIENT : 0.44799715 0.44799715 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.51573 236.93926 -636.45499 286.96332 DYNA PROP> 21.44448 -395.21512 244.29932 4.30062 21.49829 DYNA INTERN> 82.88321 114.41812 0.00000 28.88135 37.88573 DYNA EXTERN> -143.10976 -482.21120 0.00000 -275.20244 0.00000 DYNA PRESS> 0.00000 -14.33219 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 -399.65415 237.14952 -636.80367 287.21797 DYNA PROP> 22.05037 -397.08498 244.59486 2.56917 488.16949 DYNA INTERN> 91.95427 105.75645 0.00000 31.46393 39.10635 DYNA EXTERN> -145.32785 -484.73138 0.00000 -275.02545 0.00000 DYNA PRESS> 0.00000 -325.44633 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 -399.04099 223.73008 -622.77107 270.96533 DYNA PROP> 22.71544 -397.06849 231.52132 1.97250 355.22326 DYNA INTERN> 90.15921 124.42144 0.00000 32.24273 43.85367 DYNA EXTERN> -161.47003 -473.96598 0.00000 -278.01211 0.00000 DYNA PRESS> 0.00000 -236.81551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.04099 223.73008 -622.77107 270.96533 DYNA PROP> 22.71544 -396.14106 231.52132 2.89993 355.22326 DYNA INTERN> 90.15921 124.42144 0.00000 32.24273 43.85367 DYNA EXTERN> -161.47003 -473.96598 0.00000 -278.01211 0.00000 DYNA PRESS> 0.00000 -236.81551 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 -399.60092 249.63710 -649.23802 302.34201 DYNA PROP> 22.11737 -396.94073 256.96053 2.66019 605.69770 DYNA INTERN> 91.16768 110.11020 0.00000 30.97540 33.42815 DYNA EXTERN> -164.59484 -475.26799 0.00000 -275.05661 0.00000 DYNA PRESS> 0.00000 -403.79846 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 -398.91349 250.12152 -649.03501 302.92870 DYNA PROP> 22.51310 -397.07072 257.91163 1.84277 129.62478 DYNA INTERN> 90.54454 114.47466 0.00000 32.42116 26.95263 DYNA EXTERN> -162.00196 -475.63667 0.00000 -275.78937 0.00000 DYNA PRESS> 0.00000 -86.41652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.91349 250.12152 -649.03501 302.92870 DYNA PROP> 22.51310 -398.88896 257.91163 0.02453 129.62478 DYNA INTERN> 90.54454 114.47466 0.00000 32.42116 26.95263 DYNA EXTERN> -162.00196 -475.63667 0.00000 -275.78937 0.00000 DYNA PRESS> 0.00000 -86.41652 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 -399.37025 241.37160 -640.74185 292.33145 DYNA PROP> 21.05593 -396.88495 248.69679 2.48530 116.83075 DYNA INTERN> 70.54579 115.97167 0.00000 35.39865 43.06564 DYNA EXTERN> -153.79343 -479.56127 0.00000 -272.36891 0.00000 DYNA PRESS> 0.00000 -77.88717 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 -399.60859 241.57674 -641.18533 292.57989 DYNA PROP> 21.24732 -397.03935 248.81512 2.56924 688.29099 DYNA INTERN> 85.95361 108.44052 0.00000 36.50896 39.52773 DYNA EXTERN> -158.71628 -479.28463 0.00000 -273.61525 0.00000 DYNA PRESS> 0.00000 -458.86066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.60859 241.57674 -641.18533 292.57989 DYNA PROP> 21.24732 -398.65184 248.81512 0.95675 688.29099 DYNA INTERN> 85.95361 108.44052 0.00000 36.50896 39.52773 DYNA EXTERN> -158.71628 -479.28463 0.00000 -273.61525 0.00000 DYNA PRESS> 0.00000 -458.86066 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 -399.51555 254.80055 -654.31610 308.59560 DYNA PROP> 22.08501 -397.14483 262.26492 2.37072 438.13575 DYNA INTERN> 86.53531 97.69663 0.00000 32.79260 34.41677 DYNA EXTERN> -148.56367 -482.00918 0.00000 -275.18457 0.00000 DYNA PRESS> 0.00000 -292.09050 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 -399.96217 245.88610 -645.84827 297.79907 DYNA PROP> 21.50870 -397.10561 253.02794 2.85655 -27.18207 DYNA INTERN> 77.44890 105.36795 0.00000 39.36899 36.26764 DYNA EXTERN> -155.99167 -473.48721 0.00000 -274.82287 0.00000 DYNA PRESS> 0.00000 18.12138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.96217 245.88610 -645.84827 297.79907 DYNA PROP> 21.50870 -397.89278 253.02794 2.06939 -27.18207 DYNA INTERN> 77.44890 105.36795 0.00000 39.36899 36.26764 DYNA EXTERN> -155.99167 -473.48721 0.00000 -274.82287 0.00000 DYNA PRESS> 0.00000 18.12138 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 -399.43735 250.14833 -649.58568 302.96117 DYNA PROP> 21.95861 -397.21105 257.78595 2.22630 -124.22443 DYNA INTERN> 72.31245 114.13734 0.00000 39.33925 40.38391 DYNA EXTERN> -152.58927 -490.97291 0.00000 -272.19644 0.00000 DYNA PRESS> 0.00000 82.81629 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 -399.41766 243.15400 -642.57166 294.49015 DYNA PROP> 21.87598 -397.16875 250.71930 2.24891 213.88148 DYNA INTERN> 77.08616 123.44328 0.00000 28.21809 34.92905 DYNA EXTERN> -158.30124 -477.00678 0.00000 -270.94023 0.00000 DYNA PRESS> 0.00000 -142.58765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.52401 245.34595 -644.86996 297.14489 AVER PROP> 21.51667 -397.06179 252.73701 2.46222 252.14636 AVER INTERN> 81.62364 111.43819 0.00000 35.02010 35.71370 AVER EXTERN> -157.00850 -477.34671 0.00000 -274.31037 0.00000 AVER PRESS> 0.00000 -168.09757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 680.00000 0.43324 8.46132 8.74491 10.24773 FLUC PROP> 0.67753 0.08031 8.18989 0.46745 288.44798 FLUC INTERN> 6.81954 7.32577 0.00000 3.55505 4.11516 FLUC EXTERN> 6.29092 6.81476 0.00000 2.15672 0.00000 FLUC PRESS> 0.00000 192.29865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.98756531E-05 -3.98756531E-05 E AT STEP 0 : -397.04183 -397.04183 CORR. COEFFICIENT : -0.14332488 -0.14332488 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.41766 243.15400 -642.57166 294.49015 DYNA PROP> 21.87598 -399.14374 250.71930 0.27392 213.88148 DYNA INTERN> 77.08616 123.44328 0.00000 28.21809 34.92905 DYNA EXTERN> -158.30124 -477.00678 0.00000 -270.94023 0.00000 DYNA PRESS> 0.00000 -142.58765 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 -399.29148 246.03394 -645.32542 297.97812 DYNA PROP> 22.22139 -397.13592 253.96808 2.15556 15.06271 DYNA INTERN> 77.37533 117.32744 0.00000 42.34158 32.35643 DYNA EXTERN> -161.06735 -480.95839 0.00000 -272.70044 0.00000 DYNA PRESS> 0.00000 -10.04181 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 -399.29041 242.58331 -641.87372 293.79897 DYNA PROP> 21.46845 -397.06034 250.26189 2.23007 370.76666 DYNA INTERN> 76.00329 113.13183 0.00000 37.97958 39.12318 DYNA EXTERN> -150.49166 -488.78908 0.00000 -268.83086 0.00000 DYNA PRESS> 0.00000 -247.17777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98796 OLD TEMPERATURE - 293.7990 NEW TEMPERATURE - 286.7645 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7511168 VELOCITY : -1.04899617E-15 -1.10813794E-14 -8.99126267E-04 ANGULAR MOMENTUM : 78.115259 -161.51946 -4.88441891E-11 KINETIC ENERGY : 1.42168761E-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> 340200 680.40000 -405.13177 236.74195 -641.87372 286.72435 DYNA PROP> 21.46845 -402.57390 244.41872 2.55787 369.93928 DYNA INTERN> 76.00329 113.13183 0.00000 37.97958 39.12318 DYNA EXTERN> -150.49166 -488.78908 0.00000 -268.83086 0.00000 DYNA PRESS> 0.00000 -246.62619 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 -405.28776 236.92013 -642.20789 286.94015 DYNA PROP> 22.00014 -403.10202 244.63309 2.18574 763.25381 DYNA INTERN> 83.06225 112.66804 0.00000 38.75200 39.02890 DYNA EXTERN> -158.89752 -481.26694 0.00000 -275.55462 0.00000 DYNA PRESS> 0.00000 -508.83587 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 -405.18511 249.87525 -655.06036 302.63044 DYNA PROP> 21.78856 -402.92128 257.28174 2.26383 165.30508 DYNA INTERN> 82.01180 103.08382 0.00000 36.44464 35.88297 DYNA EXTERN> -160.32257 -477.67873 0.00000 -274.48229 0.00000 DYNA PRESS> 0.00000 -110.20339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18511 249.87525 -655.06036 302.63044 DYNA PROP> 21.78856 -406.44836 257.28174 -1.26324 165.30508 DYNA INTERN> 82.01180 103.08382 0.00000 36.44464 35.88297 DYNA EXTERN> -160.32257 -477.67873 0.00000 -274.48229 0.00000 DYNA PRESS> 0.00000 -110.20339 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 -405.67267 256.49308 -662.16575 310.64546 DYNA PROP> 20.81588 -402.75234 263.32683 2.92032 65.78518 DYNA INTERN> 75.69151 102.39857 0.00000 34.41434 34.55176 DYNA EXTERN> -168.94479 -467.49343 0.00000 -272.78372 0.00000 DYNA PRESS> 0.00000 -43.85679 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 -404.61024 236.58145 -641.19169 286.52997 DYNA PROP> 22.33500 -402.62923 244.49693 1.98100 80.39212 DYNA INTERN> 87.04229 103.87895 0.00000 33.08188 40.61615 DYNA EXTERN> -155.82099 -483.37769 0.00000 -266.61227 0.00000 DYNA PRESS> 0.00000 -53.59475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.61024 236.58145 -641.19169 286.52997 DYNA PROP> 22.33500 -402.65428 244.49693 1.95596 80.39212 DYNA INTERN> 87.04229 103.87895 0.00000 33.08188 40.61615 DYNA EXTERN> -155.82099 -483.37769 0.00000 -266.61227 0.00000 DYNA PRESS> 0.00000 -53.59475 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 -405.66868 251.80530 -657.47399 304.96797 DYNA PROP> 21.14523 -402.58335 258.97526 3.08534 68.88021 DYNA INTERN> 77.51866 109.67376 0.00000 32.53857 32.06228 DYNA EXTERN> -162.22493 -473.38453 0.00000 -273.65781 0.00000 DYNA PRESS> 0.00000 -45.92014 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 -404.55461 238.85055 -643.40516 289.27813 DYNA PROP> 22.65442 -402.71959 246.81683 1.83502 153.13086 DYNA INTERN> 83.30939 104.37499 0.00000 29.22967 43.98268 DYNA EXTERN> -144.91244 -487.83334 0.00000 -271.55610 0.00000 DYNA PRESS> 0.00000 -102.08724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.55461 238.85055 -643.40516 289.27813 DYNA PROP> 22.65442 -401.63339 246.81683 2.92122 153.13086 DYNA INTERN> 83.30939 104.37499 0.00000 29.22967 43.98268 DYNA EXTERN> -144.91244 -487.83334 0.00000 -271.55610 0.00000 DYNA PRESS> 0.00000 -102.08724 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 -405.16561 233.41444 -638.58005 282.69432 DYNA PROP> 21.46334 -402.80480 240.76544 2.36081 732.81266 DYNA INTERN> 85.67110 111.82566 0.00000 29.04667 43.88513 DYNA EXTERN> -163.96279 -467.68309 0.00000 -277.36273 0.00000 DYNA PRESS> 0.00000 -488.54177 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 -405.26861 249.68069 -654.94929 302.39480 DYNA PROP> 21.50660 -402.93465 256.93045 2.33396 437.46596 DYNA INTERN> 82.51719 108.79302 0.00000 41.87998 34.15495 DYNA EXTERN> -167.50641 -481.56913 0.00000 -273.21889 0.00000 DYNA PRESS> 0.00000 -291.64398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12322 246.40184 -650.52506 298.42370 AVER PROP> 21.47191 -401.65323 253.80936 2.46999 271.88613 AVER INTERN> 80.54191 108.96929 0.00000 33.07559 36.72221 AVER EXTERN> -160.10542 -477.05408 0.00000 -272.67456 0.00000 AVER PRESS> 0.00000 -181.25742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 682.00000 2.29892 8.79126 8.77191 10.64732 FLUC PROP> 0.65318 2.28539 8.57810 0.42814 256.29929 FLUC INTERN> 6.32193 6.96009 0.00000 4.62712 4.36910 FLUC EXTERN> 7.39920 7.87676 0.00000 2.88702 0.00000 FLUC PRESS> 0.00000 170.86620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.31438703E-03 -5.31438703E-03 E AT STEP 0 : -398.99338 -398.99338 CORR. COEFFICIENT : -0.67127737 -0.67127737 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.26861 249.68069 -654.94929 302.39480 DYNA PROP> 21.50660 -402.96335 256.93045 2.30525 437.46596 DYNA INTERN> 82.51719 108.79302 0.00000 41.87998 34.15495 DYNA EXTERN> -167.50641 -481.56913 0.00000 -273.21889 0.00000 DYNA PRESS> 0.00000 -291.64398 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 -404.96327 248.51816 -653.48143 300.98683 DYNA PROP> 21.45844 -402.80951 256.04660 2.15375 636.28707 DYNA INTERN> 85.20770 101.76422 0.00000 35.31630 26.73413 DYNA EXTERN> -158.61909 -469.04693 0.00000 -274.83775 0.00000 DYNA PRESS> 0.00000 -424.19138 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 -404.95669 244.36735 -649.32404 295.95967 DYNA PROP> 21.05489 -402.73047 251.91192 2.22623 272.64163 DYNA INTERN> 85.22369 115.29421 0.00000 32.31022 35.09893 DYNA EXTERN> -162.79228 -482.18032 0.00000 -272.27848 0.00000 DYNA PRESS> 0.00000 -181.76109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95669 244.36735 -649.32404 295.95967 DYNA PROP> 21.05489 -402.28260 251.91192 2.67410 272.64163 DYNA INTERN> 85.22369 115.29421 0.00000 32.31022 35.09893 DYNA EXTERN> -162.79228 -482.18032 0.00000 -272.27848 0.00000 DYNA PRESS> 0.00000 -181.76109 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 -404.58184 238.56328 -643.14513 288.93022 DYNA PROP> 22.09676 -402.79904 246.45898 1.78280 123.36701 DYNA INTERN> 78.84456 122.07011 0.00000 38.15525 32.22229 DYNA EXTERN> -157.35153 -486.03102 0.00000 -271.05478 0.00000 DYNA PRESS> 0.00000 -82.24467 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 -405.21244 243.48260 -648.69503 294.88812 DYNA PROP> 21.37511 -402.73467 250.91239 2.47777 337.51052 DYNA INTERN> 81.34141 111.97632 0.00000 32.07438 37.32330 DYNA EXTERN> -154.59879 -489.50952 0.00000 -267.30213 0.00000 DYNA PRESS> 0.00000 -225.00701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21244 243.48260 -648.69503 294.88812 DYNA PROP> 21.37511 -403.28325 250.91239 1.92918 337.51052 DYNA INTERN> 81.34141 111.97632 0.00000 32.07438 37.32330 DYNA EXTERN> -154.59879 -489.50952 0.00000 -267.30213 0.00000 DYNA PRESS> 0.00000 -225.00701 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 -404.48483 236.21585 -640.70069 286.08718 DYNA PROP> 22.70191 -402.75641 244.31194 1.72842 138.67955 DYNA INTERN> 75.74734 125.55566 0.00000 31.28880 37.47807 DYNA EXTERN> -155.75064 -485.88405 0.00000 -269.13586 0.00000 DYNA PRESS> 0.00000 -92.45304 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 -406.13479 268.31154 -674.44633 324.95910 DYNA PROP> 19.90918 -402.74288 274.70052 3.39192 515.07274 DYNA INTERN> 74.18851 116.36633 0.00000 29.87492 31.05175 DYNA EXTERN> -170.14941 -485.64984 0.00000 -270.12859 0.00000 DYNA PRESS> 0.00000 -343.38182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.13479 268.31154 -674.44633 324.95910 DYNA PROP> 19.90918 -406.17964 274.70052 -0.04485 515.07274 DYNA INTERN> 74.18851 116.36633 0.00000 29.87492 31.05175 DYNA EXTERN> -170.14941 -485.64984 0.00000 -270.12859 0.00000 DYNA PRESS> 0.00000 -343.38182 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 -404.97481 239.95177 -644.92658 290.61185 DYNA PROP> 22.63826 -402.94011 247.76023 2.03470 339.82237 DYNA INTERN> 88.62487 114.45694 0.00000 34.64563 36.77572 DYNA EXTERN> -169.44452 -479.35132 0.00000 -270.63391 0.00000 DYNA PRESS> 0.00000 -226.54825 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 -405.63821 253.58118 -659.21939 307.11878 DYNA PROP> 21.45539 -402.90058 260.69624 2.73763 144.58569 DYNA INTERN> 84.66861 104.83032 0.00000 28.65241 34.31809 DYNA EXTERN> -153.54428 -489.89214 0.00000 -268.25240 0.00000 DYNA PRESS> 0.00000 -96.39046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.63821 253.58118 -659.21939 307.11878 DYNA PROP> 21.45539 -403.13019 260.69624 2.50802 144.58569 DYNA INTERN> 84.66861 104.83032 0.00000 28.65241 34.31809 DYNA EXTERN> -153.54428 -489.89214 0.00000 -268.25240 0.00000 DYNA PRESS> 0.00000 -96.39046 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 -405.14254 237.69151 -642.83405 287.87439 DYNA PROP> 21.54390 -402.94441 245.29962 2.19813 -58.89368 DYNA INTERN> 81.64493 112.64062 0.00000 32.42017 31.50470 DYNA EXTERN> -154.24205 -473.50533 0.00000 -273.29709 0.00000 DYNA PRESS> 0.00000 39.26245 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 -404.74635 230.60135 -635.34771 279.28731 DYNA PROP> 21.73164 -403.00055 238.37452 1.74580 186.96076 DYNA INTERN> 81.08535 113.37590 0.00000 37.16027 35.39391 DYNA EXTERN> -157.60888 -475.78661 0.00000 -268.96766 0.00000 DYNA PRESS> 0.00000 -124.64051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.26057 245.73254 -650.99312 297.61309 AVER PROP> 21.44765 -402.80838 253.09091 2.45220 235.32882 AVER INTERN> 81.66226 110.42736 0.00000 33.41483 35.56182 AVER EXTERN> -158.99724 -482.32638 0.00000 -270.73576 0.00000 AVER PRESS> 0.00000 -156.88588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 684.00000 0.38861 8.60379 8.84601 10.42027 FLUC PROP> 0.64186 0.10175 8.37797 0.41142 252.20037 FLUC INTERN> 6.13844 6.65880 0.00000 4.25465 3.97815 FLUC EXTERN> 6.38812 6.14527 0.00000 2.12926 0.00000 FLUC PRESS> 0.00000 168.13358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.00143260E-04 -2.00143260E-04 E AT STEP 0 : -402.70821 -402.70821 CORR. COEFFICIENT : -0.56783364 -0.56783364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74635 230.60135 -635.34771 279.28731 DYNA PROP> 21.73164 -402.99477 238.37452 1.75158 186.96076 DYNA INTERN> 81.08535 113.37590 0.00000 37.16027 35.39391 DYNA EXTERN> -157.60888 -475.78661 0.00000 -268.96766 0.00000 DYNA PRESS> 0.00000 -124.64051 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 -404.66920 229.49150 -634.16070 277.94314 DYNA PROP> 21.87586 -403.03598 237.37257 1.63321 580.80259 DYNA INTERN> 90.40648 112.65970 0.00000 30.76519 37.43179 DYNA EXTERN> -152.26188 -481.09621 0.00000 -272.06578 0.00000 DYNA PRESS> 0.00000 -387.20173 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 -405.34774 244.63465 -649.98238 296.28340 DYNA PROP> 21.51780 -402.82209 251.83911 2.52565 -210.17687 DYNA INTERN> 77.22367 108.31644 0.00000 34.54989 35.04071 DYNA EXTERN> -157.48593 -476.14583 0.00000 -271.48133 0.00000 DYNA PRESS> 0.00000 140.11791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34774 244.63465 -649.98238 296.28340 DYNA PROP> 21.51780 -399.28526 251.83911 6.06248 -210.17687 DYNA INTERN> 77.22367 108.31644 0.00000 34.54989 35.04071 DYNA EXTERN> -157.48593 -476.14583 0.00000 -271.48133 0.00000 DYNA PRESS> 0.00000 140.11791 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 -405.14793 229.34763 -634.49556 277.76890 DYNA PROP> 20.90839 -402.92625 236.58955 2.22168 140.04159 DYNA INTERN> 72.15088 118.40465 0.00000 34.42363 36.20508 DYNA EXTERN> -149.10790 -473.14967 0.00000 -273.42222 0.00000 DYNA PRESS> 0.00000 -93.36106 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 -405.06247 245.24754 -650.31001 297.02569 DYNA PROP> 20.58650 -402.77312 252.39354 2.28935 -322.69312 DYNA INTERN> 74.01308 115.22577 0.00000 32.75839 26.61904 DYNA EXTERN> -152.49693 -474.93378 0.00000 -271.49557 0.00000 DYNA PRESS> 0.00000 215.12875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06247 245.24754 -650.31001 297.02569 DYNA PROP> 20.58650 -400.23098 252.39354 4.83149 -322.69312 DYNA INTERN> 74.01308 115.22577 0.00000 32.75839 26.61904 DYNA EXTERN> -152.49693 -474.93378 0.00000 -271.49557 0.00000 DYNA PRESS> 0.00000 215.12875 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 -405.48548 245.36199 -650.84747 297.16431 DYNA PROP> 20.32912 -402.86647 252.24417 2.61901 507.87356 DYNA INTERN> 71.07066 123.92869 0.00000 29.18131 30.05799 DYNA EXTERN> -161.73837 -468.71168 0.00000 -274.63607 0.00000 DYNA PRESS> 0.00000 -338.58237 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 -405.27350 244.33068 -649.60418 295.91526 DYNA PROP> 21.30272 -402.82081 251.36303 2.45269 746.39654 DYNA INTERN> 89.25897 100.79755 0.00000 29.10316 37.22075 DYNA EXTERN> -159.00110 -474.47218 0.00000 -272.51132 0.00000 DYNA PRESS> 0.00000 -497.59769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27350 244.33068 -649.60418 295.91526 DYNA PROP> 21.30272 -401.89353 251.36303 3.37997 746.39654 DYNA INTERN> 89.25897 100.79755 0.00000 29.10316 37.22075 DYNA EXTERN> -159.00110 -474.47218 0.00000 -272.51132 0.00000 DYNA PRESS> 0.00000 -497.59769 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 -405.51599 241.61685 -647.13284 292.62847 DYNA PROP> 21.02873 -402.86499 248.55303 2.65100 -207.04372 DYNA INTERN> 73.36993 105.94808 0.00000 40.85623 32.68778 DYNA EXTERN> -143.95331 -485.85631 0.00000 -270.18523 0.00000 DYNA PRESS> 0.00000 138.02914 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 -405.33514 240.39262 -645.72776 291.14577 DYNA PROP> 21.38680 -402.88300 247.52068 2.45214 460.14702 DYNA INTERN> 78.23492 107.51511 0.00000 39.16195 32.41021 DYNA EXTERN> -154.02149 -481.76371 0.00000 -267.26475 0.00000 DYNA PRESS> 0.00000 -306.76468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33514 240.39262 -645.72776 291.14577 DYNA PROP> 21.38680 -403.06483 247.52068 2.27031 460.14702 DYNA INTERN> 78.23492 107.51511 0.00000 39.16195 32.41021 DYNA EXTERN> -154.02149 -481.76371 0.00000 -267.26475 0.00000 DYNA PRESS> 0.00000 -306.76468 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 -405.05743 246.21949 -651.27692 298.20285 DYNA PROP> 21.71740 -402.81889 253.47220 2.23854 185.46675 DYNA INTERN> 84.66369 113.63335 0.00000 32.83137 26.38174 DYNA EXTERN> -167.77751 -471.88443 0.00000 -269.12514 0.00000 DYNA PRESS> 0.00000 -123.64450 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 -404.99666 244.83805 -649.83471 296.52975 DYNA PROP> 21.45892 -402.67410 252.11181 2.32257 28.37499 DYNA INTERN> 85.36145 114.07698 0.00000 30.00315 38.39944 DYNA EXTERN> -163.55318 -484.23949 0.00000 -269.88307 0.00000 DYNA PRESS> 0.00000 -18.91666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.23800 242.73072 -647.96872 293.97751 AVER PROP> 21.24922 -402.84478 249.90779 2.39322 249.74778 AVER INTERN> 80.01866 109.09727 0.00000 34.17086 35.23588 AVER EXTERN> -156.48857 -478.85325 0.00000 -271.14957 0.00000 AVER PRESS> 0.00000 -166.49852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 686.00000 0.36575 8.25404 8.48102 9.99669 FLUC PROP> 0.60032 0.09012 8.03875 0.38704 282.85921 FLUC INTERN> 5.96895 7.18216 0.00000 4.93080 4.37687 FLUC EXTERN> 6.03596 6.82851 0.00000 2.81529 0.00000 FLUC PRESS> 0.00000 188.57281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84919303E-04 1.84919303E-04 E AT STEP 0 : -402.93733 -402.93733 CORR. COEFFICIENT : 0.59231772 0.59231772 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99666 244.83805 -649.83471 296.52975 DYNA PROP> 21.45892 -401.57614 252.11181 3.42052 28.37499 DYNA INTERN> 85.36145 114.07698 0.00000 30.00315 38.39944 DYNA EXTERN> -163.55318 -484.23949 0.00000 -269.88307 0.00000 DYNA PRESS> 0.00000 -18.91666 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 -405.06717 255.19104 -660.25821 309.06852 DYNA PROP> 20.62755 -402.65409 262.07850 2.41308 -66.08379 DYNA INTERN> 79.85865 115.74219 0.00000 39.74363 29.01754 DYNA EXTERN> -162.12541 -494.48508 0.00000 -268.00974 0.00000 DYNA PRESS> 0.00000 44.05586 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 -405.18124 249.99293 -655.17417 302.77295 DYNA PROP> 21.20333 -402.65437 256.86538 2.52687 154.35473 DYNA INTERN> 89.45015 92.05430 0.00000 38.56303 33.86695 DYNA EXTERN> -159.35485 -482.98595 0.00000 -266.76781 0.00000 DYNA PRESS> 0.00000 -102.90315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18124 249.99293 -655.17417 302.77295 DYNA PROP> 21.20333 -405.12590 256.86538 0.05534 154.35473 DYNA INTERN> 89.45015 92.05430 0.00000 38.56303 33.86695 DYNA EXTERN> -159.35485 -482.98595 0.00000 -266.76781 0.00000 DYNA PRESS> 0.00000 -102.90315 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 -404.74705 246.28774 -651.03479 298.28550 DYNA PROP> 21.39741 -402.72629 253.45796 2.02076 334.96792 DYNA INTERN> 84.19956 115.27120 0.00000 26.77824 28.63293 DYNA EXTERN> -153.30670 -484.09979 0.00000 -268.51024 0.00000 DYNA PRESS> 0.00000 -223.31194 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 -405.32081 245.60415 -650.92496 297.45760 DYNA PROP> 20.80032 -402.82511 252.41606 2.49569 554.64295 DYNA INTERN> 83.01557 112.64969 0.00000 40.76544 27.77212 DYNA EXTERN> -159.85272 -482.54632 0.00000 -272.72874 0.00000 DYNA PRESS> 0.00000 -369.76196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32081 245.60415 -650.92496 297.45760 DYNA PROP> 20.80032 -400.76825 252.41606 4.55256 554.64295 DYNA INTERN> 83.01557 112.64969 0.00000 40.76544 27.77212 DYNA EXTERN> -159.85272 -482.54632 0.00000 -272.72874 0.00000 DYNA PRESS> 0.00000 -369.76196 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 -405.24673 243.02966 -648.27639 294.33956 DYNA PROP> 21.06252 -402.88437 249.94536 2.36236 523.14046 DYNA INTERN> 81.68631 114.32061 0.00000 35.94617 37.74375 DYNA EXTERN> -163.81737 -479.14471 0.00000 -275.01115 0.00000 DYNA PRESS> 0.00000 -348.76031 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 -405.84500 250.23699 -656.08198 303.06854 DYNA PROP> 20.40954 -402.94873 256.66850 2.89627 756.13917 DYNA INTERN> 89.06474 101.84895 0.00000 36.45872 29.36116 DYNA EXTERN> -155.01881 -480.83401 0.00000 -276.96273 0.00000 DYNA PRESS> 0.00000 -504.09278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84500 250.23699 -656.08198 303.06854 DYNA PROP> 20.40954 -402.56671 256.66850 3.27829 756.13917 DYNA INTERN> 89.06474 101.84895 0.00000 36.45872 29.36116 DYNA EXTERN> -155.01881 -480.83401 0.00000 -276.96273 0.00000 DYNA PRESS> 0.00000 -504.09278 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 -404.86856 236.87374 -641.74229 286.88396 DYNA PROP> 21.18613 -402.96433 243.99699 1.90422 50.62770 DYNA INTERN> 79.84202 117.46608 0.00000 41.08859 30.16045 DYNA EXTERN> -154.97420 -479.67534 0.00000 -275.64990 0.00000 DYNA PRESS> 0.00000 -33.75180 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 -405.04635 243.86067 -648.90702 295.34602 DYNA PROP> 21.04713 -402.80488 250.75295 2.24147 131.84052 DYNA INTERN> 85.88733 107.54614 0.00000 36.45719 29.71621 DYNA EXTERN> -156.50609 -479.80621 0.00000 -272.20157 0.00000 DYNA PRESS> 0.00000 -87.89368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04635 243.86067 -648.90702 295.34602 DYNA PROP> 21.04713 -400.06383 250.75295 4.98252 131.84052 DYNA INTERN> 85.88733 107.54614 0.00000 36.45719 29.71621 DYNA EXTERN> -156.50609 -479.80621 0.00000 -272.20157 0.00000 DYNA PRESS> 0.00000 -87.89368 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 -404.80023 239.88975 -644.68997 290.53673 DYNA PROP> 20.97315 -402.74294 247.00456 2.05729 288.11598 DYNA INTERN> 82.06051 119.01028 0.00000 34.20833 31.36578 DYNA EXTERN> -153.01783 -487.40550 0.00000 -270.91155 0.00000 DYNA PRESS> 0.00000 -192.07732 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 -405.48920 255.45102 -660.94022 309.38340 DYNA PROP> 19.90080 -402.64171 261.75424 2.84749 293.53754 DYNA INTERN> 74.28926 95.12452 0.00000 40.91110 36.60454 DYNA EXTERN> -161.29484 -478.31840 0.00000 -268.25640 0.00000 DYNA PRESS> 0.00000 -195.69169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.10649 247.17375 -652.28024 299.35858 AVER PROP> 20.96032 -402.80386 254.08166 2.30263 264.79711 AVER INTERN> 81.42765 108.07013 0.00000 38.33100 33.26465 AVER EXTERN> -157.91594 -483.68304 0.00000 -271.77468 0.00000 AVER PRESS> 0.00000 -176.53140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 688.00000 0.38996 8.53331 8.75782 10.33492 FLUC PROP> 0.62477 0.13217 8.30595 0.40775 245.82499 FLUC INTERN> 5.99600 6.70119 0.00000 4.79895 4.12467 FLUC EXTERN> 6.50092 5.75455 0.00000 3.00826 0.00000 FLUC PRESS> 0.00000 163.88333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.54297224E-04 -1.54297224E-04 E AT STEP 0 : -402.72663 -402.72663 CORR. COEFFICIENT : -0.33699694 -0.33699694 VELOCITIES HAVE BEEN SCALED - 0.99329 OLD TEMPERATURE - 309.3834 NEW TEMPERATURE - 305.2436 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.024343 VELOCITY : 1.90191794E-14 1.46895450E-14 -1.87952359E-03 ANGULAR MOMENTUM : -205.81887 64.440322 3.47246943E-11 KINETIC ENERGY : 6.21238515E-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> 344000 688.00000 -408.94872 251.99150 -660.94022 305.19348 DYNA PROP> 19.90080 -406.84978 258.29368 2.09894 293.06686 DYNA INTERN> 74.28926 95.12452 0.00000 40.91110 36.60454 DYNA EXTERN> -161.29484 -478.31840 0.00000 -268.25640 0.00000 DYNA PRESS> 0.00000 -195.37791 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 -408.00625 235.33075 -643.33700 285.01521 DYNA PROP> 21.37566 -406.12785 242.49165 1.87840 171.49123 DYNA INTERN> 81.16370 117.65839 0.00000 36.98981 31.46916 DYNA EXTERN> -157.67913 -480.33488 0.00000 -272.60405 0.00000 DYNA PRESS> 0.00000 -114.32749 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 -408.17195 233.10695 -641.27890 282.32191 DYNA PROP> 21.12075 -406.08351 240.05828 2.08844 -157.77508 DYNA INTERN> 83.81507 106.96086 0.00000 39.15861 34.17087 DYNA EXTERN> -146.71092 -491.10509 0.00000 -267.56831 0.00000 DYNA PRESS> 0.00000 105.18339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.17195 233.10695 -641.27890 282.32191 DYNA PROP> 21.12075 -406.34517 240.05828 1.82678 -157.77508 DYNA INTERN> 83.81507 106.96086 0.00000 39.15861 34.17087 DYNA EXTERN> -146.71092 -491.10509 0.00000 -267.56831 0.00000 DYNA PRESS> 0.00000 105.18339 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 -408.92152 254.11725 -663.03878 307.76804 DYNA PROP> 20.61636 -406.14950 260.70046 2.77202 412.17849 DYNA INTERN> 78.81016 103.28760 0.00000 43.42888 38.82580 DYNA EXTERN> -172.76519 -484.54720 0.00000 -270.07882 0.00000 DYNA PRESS> 0.00000 -274.78566 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 -408.64020 244.42947 -653.06967 296.03491 DYNA PROP> 21.76045 -406.20412 251.42516 2.43608 215.79057 DYNA INTERN> 89.79784 101.92533 0.00000 36.02627 33.74160 DYNA EXTERN> -151.11252 -496.11956 0.00000 -267.32864 0.00000 DYNA PRESS> 0.00000 -143.86038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.64020 244.42947 -653.06967 296.03491 DYNA PROP> 21.76045 -409.28360 251.42516 -0.64339 215.79057 DYNA INTERN> 89.79784 101.92533 0.00000 36.02627 33.74160 DYNA EXTERN> -151.11252 -496.11956 0.00000 -267.32864 0.00000 DYNA PRESS> 0.00000 -143.86038 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 -408.88905 254.04722 -662.93628 307.68322 DYNA PROP> 21.12884 -406.07979 260.98763 2.80926 8.66828 DYNA INTERN> 81.32174 108.14931 0.00000 37.60190 25.45403 DYNA EXTERN> -148.23088 -499.36364 0.00000 -267.86874 0.00000 DYNA PRESS> 0.00000 -5.77885 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 -407.56326 223.13565 -630.69891 270.24541 DYNA PROP> 23.61282 -406.19489 231.52937 1.36837 282.11268 DYNA INTERN> 99.59685 115.14732 0.00000 37.02249 45.31436 DYNA EXTERN> -171.03594 -488.55487 0.00000 -268.18912 0.00000 DYNA PRESS> 0.00000 -188.07512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.56326 223.13565 -630.69891 270.24541 DYNA PROP> 23.61282 -403.18843 231.52937 4.37483 282.11268 DYNA INTERN> 99.59685 115.14732 0.00000 37.02249 45.31436 DYNA EXTERN> -171.03594 -488.55487 0.00000 -268.18912 0.00000 DYNA PRESS> 0.00000 -188.07512 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 -409.02546 242.72602 -651.75148 293.97181 DYNA PROP> 20.91061 -406.20316 249.54894 2.82231 -141.19194 DYNA INTERN> 70.22240 110.71964 0.00000 41.25048 35.39809 DYNA EXTERN> -154.61489 -484.82609 0.00000 -269.90111 0.00000 DYNA PRESS> 0.00000 94.12796 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 -409.14198 255.34273 -664.48471 309.25224 DYNA PROP> 21.23877 -406.37258 262.11067 2.76940 351.81701 DYNA INTERN> 85.75533 102.16003 0.00000 40.73894 34.02907 DYNA EXTERN> -170.87602 -482.57587 0.00000 -273.71619 0.00000 DYNA PRESS> 0.00000 -234.54468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.14198 255.34273 -664.48471 309.25224 DYNA PROP> 21.23877 -408.76922 262.11067 0.37277 351.81701 DYNA INTERN> 85.75533 102.16003 0.00000 40.73894 34.02907 DYNA EXTERN> -170.87602 -482.57587 0.00000 -273.71619 0.00000 DYNA PRESS> 0.00000 -234.54468 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 -408.86346 236.80377 -645.66723 286.79923 DYNA PROP> 21.10964 -406.38356 243.61494 2.47990 312.30856 DYNA INTERN> 83.66295 98.98161 0.00000 40.45374 43.56601 DYNA EXTERN> -161.30101 -476.80018 0.00000 -274.23034 0.00000 DYNA PRESS> 0.00000 -208.20570 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 -408.21909 240.89350 -649.11259 291.75241 DYNA PROP> 22.25037 -406.31949 248.20680 1.89960 460.45228 DYNA INTERN> 94.05928 96.61408 0.00000 41.41807 36.23487 DYNA EXTERN> -166.99417 -480.82569 0.00000 -269.61904 0.00000 DYNA PRESS> 0.00000 -306.96819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.53936 244.44807 -652.98743 296.05743 AVER PROP> 21.26813 -406.19614 251.48091 2.34323 248.86628 AVER INTERN> 81.67259 109.11149 0.00000 38.47570 34.16143 AVER EXTERN> -162.03480 -484.36308 0.00000 -270.01077 0.00000 AVER PRESS> 0.00000 -165.91085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 690.00000 0.40057 8.23088 8.49383 9.96863 FLUC PROP> 0.71117 0.10063 8.01370 0.42373 244.16508 FLUC INTERN> 6.37026 7.06624 0.00000 4.01710 3.77970 FLUC EXTERN> 7.90344 7.04838 0.00000 2.30268 0.00000 FLUC PRESS> 0.00000 162.77672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.99092102E-04 -1.99092102E-04 E AT STEP 0 : -406.09649 -406.09649 CORR. COEFFICIENT : -0.57110692 -0.57110692 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.21909 240.89350 -649.11259 291.75241 DYNA PROP> 22.25037 -407.68523 248.20680 0.53386 460.45228 DYNA INTERN> 94.05928 96.61408 0.00000 41.41807 36.23487 DYNA EXTERN> -166.99417 -480.82569 0.00000 -269.61904 0.00000 DYNA PRESS> 0.00000 -306.96819 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 -408.97528 257.11250 -666.08777 311.39565 DYNA PROP> 20.44828 -406.14760 263.63050 2.82768 -90.04658 DYNA INTERN> 74.08444 101.26046 0.00000 39.05668 32.03461 DYNA EXTERN> -155.60594 -488.98714 0.00000 -267.93088 0.00000 DYNA PRESS> 0.00000 60.03105 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 -409.18643 251.91718 -661.10361 305.10347 DYNA PROP> 20.57703 -406.33509 258.33243 2.85134 289.92648 DYNA INTERN> 76.27362 108.55187 0.00000 45.27940 32.61786 DYNA EXTERN> -171.77312 -477.86183 0.00000 -274.19140 0.00000 DYNA PRESS> 0.00000 -193.28432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.18643 251.91718 -661.10361 305.10347 DYNA PROP> 20.57703 -407.35754 258.33243 1.82889 289.92648 DYNA INTERN> 76.27362 108.55187 0.00000 45.27940 32.61786 DYNA EXTERN> -171.77312 -477.86183 0.00000 -274.19140 0.00000 DYNA PRESS> 0.00000 -193.28432 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 -408.95792 252.34756 -661.30549 305.62472 DYNA PROP> 20.47431 -406.23114 259.00649 2.72678 682.83203 DYNA INTERN> 79.27729 103.04124 0.00000 38.20297 39.62670 DYNA EXTERN> -164.80402 -486.67429 0.00000 -269.97538 0.00000 DYNA PRESS> 0.00000 -455.22135 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 -408.38012 240.07965 -648.45977 290.76673 DYNA PROP> 20.66120 -406.18797 247.01997 2.19215 -78.24674 DYNA INTERN> 76.53200 97.27017 0.00000 45.96963 37.44348 DYNA EXTERN> -154.05942 -482.63549 0.00000 -268.98014 0.00000 DYNA PRESS> 0.00000 52.16450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.38012 240.07965 -648.45977 290.76673 DYNA PROP> 20.66120 -406.83967 247.01997 1.54046 -78.24674 DYNA INTERN> 76.53200 97.27017 0.00000 45.96963 37.44348 DYNA EXTERN> -154.05942 -482.63549 0.00000 -268.98014 0.00000 DYNA PRESS> 0.00000 52.16450 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 -407.38865 224.37786 -631.76651 271.74988 DYNA PROP> 21.73343 -405.84831 231.75897 1.54033 345.43386 DYNA INTERN> 83.99845 118.14143 0.00000 46.48883 42.00688 DYNA EXTERN> -171.38919 -486.72721 0.00000 -264.28570 0.00000 DYNA PRESS> 0.00000 -230.28924 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 -408.01626 243.85512 -651.87138 295.33930 DYNA PROP> 20.76681 -405.92405 250.63132 2.09220 628.37126 DYNA INTERN> 75.91998 115.85638 0.00000 37.93755 42.65265 DYNA EXTERN> -172.01411 -485.50895 0.00000 -266.71488 0.00000 DYNA PRESS> 0.00000 -418.91417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.01626 243.85512 -651.87138 295.33930 DYNA PROP> 20.76681 -403.70510 250.63132 4.31115 628.37126 DYNA INTERN> 75.91998 115.85638 0.00000 37.93755 42.65265 DYNA EXTERN> -172.01411 -485.50895 0.00000 -266.71488 0.00000 DYNA PRESS> 0.00000 -418.91417 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 -408.49692 251.26103 -659.75795 304.30879 DYNA PROP> 20.55925 -406.00867 257.86342 2.48825 522.70083 DYNA INTERN> 77.79651 115.80111 0.00000 35.75827 37.23377 DYNA EXTERN> -167.32483 -487.49939 0.00000 -271.52340 0.00000 DYNA PRESS> 0.00000 -348.46722 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 -408.55580 240.85355 -649.40935 291.70402 DYNA PROP> 20.59911 -406.19382 247.64576 2.36197 26.49238 DYNA INTERN> 77.89130 109.03833 0.00000 50.69525 31.75960 DYNA EXTERN> -157.47240 -490.74635 0.00000 -270.57508 0.00000 DYNA PRESS> 0.00000 -17.66158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55580 240.85355 -649.40935 291.70402 DYNA PROP> 20.59911 -406.65158 247.64576 1.90422 26.49238 DYNA INTERN> 77.89130 109.03833 0.00000 50.69525 31.75960 DYNA EXTERN> -157.47240 -490.74635 0.00000 -270.57508 0.00000 DYNA PRESS> 0.00000 -17.66158 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 -409.14807 255.10999 -664.25806 308.97036 DYNA PROP> 19.32748 -406.12790 261.16903 3.02018 109.02307 DYNA INTERN> 70.65730 101.41642 0.00000 46.93626 32.26534 DYNA EXTERN> -157.09739 -489.66024 0.00000 -268.77575 0.00000 DYNA PRESS> 0.00000 -72.68205 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 -408.16975 244.90087 -653.07062 296.60584 DYNA PROP> 21.56280 -406.24972 252.21907 1.92003 -52.28908 DYNA INTERN> 80.72001 109.83446 0.00000 34.83484 36.67947 DYNA EXTERN> -154.72071 -492.40340 0.00000 -268.01529 0.00000 DYNA PRESS> 0.00000 34.85938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.40861 243.23570 -651.64431 294.58910 AVER PROP> 20.85095 -406.13097 250.06696 2.27764 235.04674 AVER INTERN> 78.43990 109.55225 0.00000 40.50694 36.09698 AVER EXTERN> -160.66822 -486.34798 0.00000 -269.22418 0.00000 AVER PRESS> 0.00000 -156.69783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 692.00000 0.37822 8.50269 8.69986 10.29783 FLUC PROP> 0.57435 0.13608 8.29662 0.37125 240.30308 FLUC INTERN> 5.50280 6.83604 0.00000 4.49727 4.00917 FLUC EXTERN> 7.22501 6.72902 0.00000 2.40889 0.00000 FLUC PRESS> 0.00000 160.20205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37065548E-04 1.37065548E-04 E AT STEP 0 : -406.19957 -406.19957 CORR. COEFFICIENT : 0.29076526 0.29076526 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.16975 244.90087 -653.07062 296.60584 DYNA PROP> 21.56280 -405.92584 252.21907 2.24391 -52.28908 DYNA INTERN> 80.72001 109.83446 0.00000 34.83484 36.67947 DYNA EXTERN> -154.72071 -492.40340 0.00000 -268.01529 0.00000 DYNA PRESS> 0.00000 34.85938 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 -409.27733 251.38255 -660.65987 304.45596 DYNA PROP> 19.95428 -405.99764 257.57394 3.27969 126.21587 DYNA INTERN> 80.18535 99.24659 0.00000 40.04963 29.89855 DYNA EXTERN> -164.59805 -469.30472 0.00000 -276.13722 0.00000 DYNA PRESS> 0.00000 -84.14391 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 -408.43828 249.46653 -657.90480 302.13542 DYNA PROP> 21.25157 -406.14184 256.61224 2.29644 600.45144 DYNA INTERN> 80.81875 104.49135 0.00000 29.67565 35.80006 DYNA EXTERN> -158.49615 -479.07646 0.00000 -271.11799 0.00000 DYNA PRESS> 0.00000 -400.30096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.43828 249.46653 -657.90480 302.13542 DYNA PROP> 21.25157 -407.81635 256.61224 0.62192 600.45144 DYNA INTERN> 80.81875 104.49135 0.00000 29.67565 35.80006 DYNA EXTERN> -158.49615 -479.07646 0.00000 -271.11799 0.00000 DYNA PRESS> 0.00000 -400.30096 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 -407.47810 227.55546 -635.03356 275.59835 DYNA PROP> 22.37915 -405.96655 235.23340 1.51155 301.19112 DYNA INTERN> 92.53320 100.75112 0.00000 36.59242 38.25246 DYNA EXTERN> -158.34422 -477.41771 0.00000 -267.40083 0.00000 DYNA PRESS> 0.00000 -200.79408 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 -408.06821 242.25732 -650.32553 293.40416 DYNA PROP> 21.35119 -405.95822 249.33867 2.10999 230.73753 DYNA INTERN> 84.55688 98.82946 0.00000 31.22184 34.40864 DYNA EXTERN> -161.86198 -471.68233 0.00000 -265.79804 0.00000 DYNA PRESS> 0.00000 -153.82502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.06821 242.25732 -650.32553 293.40416 DYNA PROP> 21.35119 -404.19899 249.33867 3.86921 230.73753 DYNA INTERN> 84.55688 98.82946 0.00000 31.22184 34.40864 DYNA EXTERN> -161.86198 -471.68233 0.00000 -265.79804 0.00000 DYNA PRESS> 0.00000 -153.82502 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 -407.80633 239.60034 -647.40667 290.18622 DYNA PROP> 21.51152 -405.78867 246.80588 2.01767 347.06476 DYNA INTERN> 81.71929 97.82662 0.00000 33.53622 37.45842 DYNA EXTERN> -147.00205 -485.40012 0.00000 -265.54505 0.00000 DYNA PRESS> 0.00000 -231.37651 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 -408.70037 246.47343 -655.17380 298.51041 DYNA PROP> 20.43701 -405.88239 252.90503 2.81798 428.72132 DYNA INTERN> 75.39998 105.37333 0.00000 35.14652 34.05732 DYNA EXTERN> -160.42720 -470.78072 0.00000 -273.94303 0.00000 DYNA PRESS> 0.00000 -285.81421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.70037 246.47343 -655.17380 298.51041 DYNA PROP> 20.43701 -405.59550 252.90503 3.10487 428.72132 DYNA INTERN> 75.39998 105.37333 0.00000 35.14652 34.05732 DYNA EXTERN> -160.42720 -470.78072 0.00000 -273.94303 0.00000 DYNA PRESS> 0.00000 -285.81421 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 -407.48837 242.93020 -650.41856 294.21910 DYNA PROP> 22.33785 -405.98755 250.51596 1.50082 105.73184 DYNA INTERN> 86.22497 110.62603 0.00000 32.38747 32.26207 DYNA EXTERN> -164.81888 -477.80926 0.00000 -269.29097 0.00000 DYNA PRESS> 0.00000 -70.48789 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 -407.71588 243.40039 -651.11627 294.78856 DYNA PROP> 21.90885 -406.01006 250.84327 1.70581 -31.74100 DYNA INTERN> 78.62186 113.06176 0.00000 29.40322 37.99839 DYNA EXTERN> -161.48756 -481.97722 0.00000 -266.73670 0.00000 DYNA PRESS> 0.00000 21.16066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.71588 243.40039 -651.11627 294.78856 DYNA PROP> 21.90885 -405.68004 250.84327 2.03584 -31.74100 DYNA INTERN> 78.62186 113.06176 0.00000 29.40322 37.99839 DYNA EXTERN> -161.48756 -481.97722 0.00000 -266.73670 0.00000 DYNA PRESS> 0.00000 21.16066 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 -408.09200 247.63485 -655.72684 299.91702 DYNA PROP> 21.58217 -406.03014 254.60419 2.06186 -109.38572 DYNA INTERN> 81.66812 99.30546 0.00000 38.20484 38.31709 DYNA EXTERN> -148.22694 -496.37724 0.00000 -268.61817 0.00000 DYNA PRESS> 0.00000 72.92381 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 -409.19255 260.43224 -669.62479 315.41628 DYNA PROP> 19.85058 -405.97711 266.32477 3.21543 59.04446 DYNA INTERN> 78.46664 93.46517 0.00000 37.49210 32.42069 DYNA EXTERN> -147.97920 -496.48565 0.00000 -267.00454 0.00000 DYNA PRESS> 0.00000 -39.36297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.31716 246.25702 -654.57417 298.24830 AVER PROP> 20.97738 -406.01066 253.17216 2.30650 265.67122 AVER INTERN> 78.90538 107.40979 0.00000 35.24870 36.02717 AVER EXTERN> -160.87093 -481.75472 0.00000 -269.53957 0.00000 AVER PRESS> 0.00000 -177.11415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 694.00000 0.38792 8.04540 8.27949 9.74399 FLUC PROP> 0.61678 0.11083 7.82018 0.40937 259.78550 FLUC INTERN> 5.97347 6.38641 0.00000 3.96786 4.05852 FLUC EXTERN> 6.08020 6.72503 0.00000 2.86059 0.00000 FLUC PRESS> 0.00000 173.19033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.41347824E-05 8.41347824E-05 E AT STEP 0 : -406.05277 -406.05277 CORR. COEFFICIENT : 0.21914383 0.21914383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19255 260.43224 -669.62479 315.41628 DYNA PROP> 19.85058 -405.52857 266.32477 3.66397 59.04446 DYNA INTERN> 78.46664 93.46517 0.00000 37.49210 32.42069 DYNA EXTERN> -147.97920 -496.48565 0.00000 -267.00454 0.00000 DYNA PRESS> 0.00000 -39.36297 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 -408.28295 237.87446 -646.15741 288.09597 DYNA PROP> 20.84389 -406.07322 244.53634 2.20973 721.74177 DYNA INTERN> 81.47296 105.29695 0.00000 43.17274 35.61378 DYNA EXTERN> -161.64796 -479.91917 0.00000 -270.14672 0.00000 DYNA PRESS> 0.00000 -481.16118 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 -408.75061 257.23138 -665.98198 311.53963 DYNA PROP> 19.95230 -406.04161 263.62909 2.70899 571.33387 DYNA INTERN> 74.75146 107.16426 0.00000 32.78364 40.02344 DYNA EXTERN> -168.64889 -479.46693 0.00000 -272.58897 0.00000 DYNA PRESS> 0.00000 -380.88924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.75061 257.23138 -665.98198 311.53963 DYNA PROP> 19.95230 -407.19865 263.62909 1.55195 571.33387 DYNA INTERN> 74.75146 107.16426 0.00000 32.78364 40.02344 DYNA EXTERN> -168.64889 -479.46693 0.00000 -272.58897 0.00000 DYNA PRESS> 0.00000 -380.88924 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 -407.82349 240.77524 -648.59873 291.60918 DYNA PROP> 21.44372 -406.03672 247.83854 1.78677 392.74759 DYNA INTERN> 79.46590 111.01938 0.00000 29.09761 39.15590 DYNA EXTERN> -153.68457 -485.64537 0.00000 -268.00760 0.00000 DYNA PRESS> 0.00000 -261.83173 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 -408.16304 237.79346 -645.95650 287.99787 DYNA PROP> 20.42756 -406.02350 244.49351 2.13954 349.29866 DYNA INTERN> 73.59131 99.28183 0.00000 36.80446 32.69701 DYNA EXTERN> -144.28005 -473.11489 0.00000 -270.93616 0.00000 DYNA PRESS> 0.00000 -232.86577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.16304 237.79346 -645.95650 287.99787 DYNA PROP> 20.42756 -406.15666 244.49351 2.00637 349.29866 DYNA INTERN> 73.59131 99.28183 0.00000 36.80446 32.69701 DYNA EXTERN> -144.28005 -473.11489 0.00000 -270.93616 0.00000 DYNA PRESS> 0.00000 -232.86577 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 -408.36866 246.42627 -654.79493 298.45329 DYNA PROP> 20.60931 -406.14224 253.13063 2.22642 327.00491 DYNA INTERN> 77.06720 104.92760 0.00000 45.23112 32.34006 DYNA EXTERN> -159.08688 -481.43293 0.00000 -273.84109 0.00000 DYNA PRESS> 0.00000 -218.00327 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 -408.00844 230.08625 -638.09469 278.66346 DYNA PROP> 21.32363 -406.17788 237.22787 1.83056 613.06899 DYNA INTERN> 81.20007 99.74772 0.00000 39.58943 41.83353 DYNA EXTERN> -161.66447 -464.82495 0.00000 -273.97603 0.00000 DYNA PRESS> 0.00000 -408.71266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.00844 230.08625 -638.09469 278.66346 DYNA PROP> 21.32363 -404.11724 237.22787 3.89120 613.06899 DYNA INTERN> 81.20007 99.74772 0.00000 39.58943 41.83353 DYNA EXTERN> -161.66447 -464.82495 0.00000 -273.97603 0.00000 DYNA PRESS> 0.00000 -408.71266 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 -408.07108 240.12803 -648.19911 290.82532 DYNA PROP> 21.49798 -406.03857 247.17343 2.03251 147.06177 DYNA INTERN> 83.88587 107.23773 0.00000 41.13444 37.48224 DYNA EXTERN> -172.66910 -477.19570 0.00000 -268.07460 0.00000 DYNA PRESS> 0.00000 -98.04118 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 -408.66014 245.75057 -654.41071 297.63492 DYNA PROP> 20.26673 -406.19859 252.24913 2.46155 58.67504 DYNA INTERN> 69.81456 111.27408 0.00000 38.40122 26.03879 DYNA EXTERN> -155.73033 -473.86924 0.00000 -270.33979 0.00000 DYNA PRESS> 0.00000 -39.11670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.66014 245.75057 -654.41071 297.63492 DYNA PROP> 20.26673 -405.27950 252.24913 3.38065 58.67504 DYNA INTERN> 69.81456 111.27408 0.00000 38.40122 26.03879 DYNA EXTERN> -155.73033 -473.86924 0.00000 -270.33979 0.00000 DYNA PRESS> 0.00000 -39.11670 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 -408.47463 240.51801 -648.99264 291.29764 DYNA PROP> 20.34540 -406.20325 247.22908 2.27137 390.06767 DYNA INTERN> 71.36013 108.19241 0.00000 33.25918 42.72481 DYNA EXTERN> -156.65507 -478.44533 0.00000 -269.42877 0.00000 DYNA PRESS> 0.00000 -260.04512 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 -409.01689 245.88399 -654.90089 297.79652 DYNA PROP> 19.64368 -406.00577 252.00590 3.01112 446.00794 DYNA INTERN> 67.26722 114.85255 0.00000 36.78882 33.96738 DYNA EXTERN> -164.10883 -473.89053 0.00000 -269.77750 0.00000 DYNA PRESS> 0.00000 -297.33863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.33368 242.58601 -650.91969 293.80224 AVER PROP> 20.68759 -406.08892 249.32280 2.24477 269.22017 AVER INTERN> 76.91259 107.42304 0.00000 37.09839 36.10810 AVER EXTERN> -159.82853 -478.22567 0.00000 -270.40761 0.00000 AVER PRESS> 0.00000 -179.48011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 696.00000 0.33126 8.20602 8.39724 9.93853 FLUC PROP> 0.55610 0.08373 8.02724 0.35129 253.76362 FLUC INTERN> 5.78625 6.65681 0.00000 4.34916 4.02321 FLUC EXTERN> 8.05409 8.36722 0.00000 2.22706 0.00000 FLUC PRESS> 0.00000 169.17575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.58556746E-05 -7.58556746E-05 E AT STEP 0 : -406.05095 -406.05095 CORR. COEFFICIENT : -0.26151745 -0.26151745 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01689 245.88399 -654.90089 297.79652 DYNA PROP> 19.64368 -407.36012 252.00590 1.65677 446.00794 DYNA INTERN> 67.26722 114.85255 0.00000 36.78882 33.96738 DYNA EXTERN> -164.10883 -473.89053 0.00000 -269.77750 0.00000 DYNA PRESS> 0.00000 -297.33863 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 -408.40596 246.39256 -654.79852 298.41246 DYNA PROP> 20.28810 -406.17028 253.07558 2.23569 199.00033 DYNA INTERN> 76.46184 111.17872 0.00000 32.33056 34.81562 DYNA EXTERN> -150.78667 -489.24584 0.00000 -269.55274 0.00000 DYNA PRESS> 0.00000 -132.66689 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 -408.70875 259.05087 -667.75962 313.74326 DYNA PROP> 20.00784 -406.09402 265.43991 2.61473 23.39331 DYNA INTERN> 74.91558 92.77052 0.00000 36.56503 28.87498 DYNA EXTERN> -155.69388 -478.75274 0.00000 -266.43910 0.00000 DYNA PRESS> 0.00000 -15.59554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.70875 259.05087 -667.75962 313.74326 DYNA PROP> 20.00784 -407.41667 265.43991 1.29209 23.39331 DYNA INTERN> 74.91558 92.77052 0.00000 36.56503 28.87498 DYNA EXTERN> -155.69388 -478.75274 0.00000 -266.43910 0.00000 DYNA PRESS> 0.00000 -15.59554 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 -408.39419 247.24072 -655.63491 299.43969 DYNA PROP> 20.70949 -406.06464 253.92198 2.32955 105.64340 DYNA INTERN> 78.33751 113.05918 0.00000 37.47670 26.19184 DYNA EXTERN> -167.50287 -475.79092 0.00000 -267.40635 0.00000 DYNA PRESS> 0.00000 -70.42894 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 -408.06073 246.48733 -654.54805 298.52723 DYNA PROP> 20.14906 -406.02700 253.33505 2.03372 433.30363 DYNA INTERN> 77.14649 119.22308 0.00000 32.76678 30.55885 DYNA EXTERN> -166.21308 -479.18395 0.00000 -268.84623 0.00000 DYNA PRESS> 0.00000 -288.86909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.06073 246.48733 -654.54805 298.52723 DYNA PROP> 20.14906 -406.33309 253.33505 1.72764 433.30363 DYNA INTERN> 77.14649 119.22308 0.00000 32.76678 30.55885 DYNA EXTERN> -166.21308 -479.18395 0.00000 -268.84623 0.00000 DYNA PRESS> 0.00000 -288.86909 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 -408.87346 261.44453 -670.31799 316.64229 DYNA PROP> 19.54807 -405.84078 267.47485 3.03269 384.73778 DYNA INTERN> 78.45800 102.91666 0.00000 33.78427 33.74864 DYNA EXTERN> -162.56339 -490.01122 0.00000 -266.65095 0.00000 DYNA PRESS> 0.00000 -256.49185 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 -408.62994 249.55913 -658.18907 302.24758 DYNA PROP> 19.82282 -405.79203 255.65009 2.83791 -179.07032 DYNA INTERN> 71.07074 106.17838 0.00000 36.79949 34.99629 DYNA EXTERN> -165.24649 -472.60694 0.00000 -269.38053 0.00000 DYNA PRESS> 0.00000 119.38021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62994 249.55913 -658.18907 302.24758 DYNA PROP> 19.82282 -407.95608 255.65009 0.67386 -179.07032 DYNA INTERN> 71.07074 106.17838 0.00000 36.79949 34.99629 DYNA EXTERN> -165.24649 -472.60694 0.00000 -269.38053 0.00000 DYNA PRESS> 0.00000 119.38021 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 -408.89591 256.76735 -665.66326 310.97764 DYNA PROP> 19.81128 -405.90169 262.95644 2.99421 -14.90263 DYNA INTERN> 69.32954 99.78410 0.00000 33.72493 34.61231 DYNA EXTERN> -155.97498 -478.47689 0.00000 -268.66227 0.00000 DYNA PRESS> 0.00000 9.93509 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 -407.76942 236.53062 -644.30004 286.46841 DYNA PROP> 21.81842 -405.95840 243.86456 1.81102 -4.32436 DYNA INTERN> 87.37579 98.85579 0.00000 38.44316 36.00803 DYNA EXTERN> -156.09124 -478.58214 0.00000 -270.30943 0.00000 DYNA PRESS> 0.00000 2.88291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.76942 236.53062 -644.30004 286.46841 DYNA PROP> 21.81842 -406.83838 243.86456 0.93104 -4.32436 DYNA INTERN> 87.37579 98.85579 0.00000 38.44316 36.00803 DYNA EXTERN> -156.09124 -478.58214 0.00000 -270.30943 0.00000 DYNA PRESS> 0.00000 2.88291 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 -408.52450 240.52328 -649.04778 291.30402 DYNA PROP> 20.99885 -406.03400 247.34526 2.49050 368.20573 DYNA INTERN> 84.11021 108.84696 0.00000 34.13068 42.97524 DYNA EXTERN> -159.82425 -488.18660 0.00000 -271.10003 0.00000 DYNA PRESS> 0.00000 -245.47049 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 -408.58964 253.76834 -662.35798 307.34546 DYNA PROP> 21.08401 -406.07595 260.57747 2.51369 137.31683 DYNA INTERN> 79.62175 104.37628 0.00000 35.24584 28.86385 DYNA EXTERN> -168.74006 -473.28648 0.00000 -268.43915 0.00000 DYNA PRESS> 0.00000 -91.54456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.25711 244.61053 -652.86764 296.25420 AVER PROP> 20.59420 -405.98933 251.41596 2.26778 232.95504 AVER INTERN> 77.90364 109.61060 0.00000 35.69166 35.52784 AVER EXTERN> -161.66110 -481.24091 0.00000 -268.69936 0.00000 AVER PRESS> 0.00000 -155.30336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 698.00000 0.36062 8.61934 8.82429 10.43911 FLUC PROP> 0.57544 0.10798 8.40787 0.37612 247.42324 FLUC INTERN> 5.83655 6.97743 0.00000 4.64805 4.03725 FLUC EXTERN> 6.27719 6.41095 0.00000 1.71796 0.00000 FLUC PRESS> 0.00000 164.94883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02742328E-04 2.02742328E-04 E AT STEP 0 : -406.09081 -406.09081 CORR. COEFFICIENT : 0.54201232 0.54201232 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58964 253.76834 -662.35798 307.34546 DYNA PROP> 21.08401 -407.68609 260.57747 0.90355 137.31683 DYNA INTERN> 79.62175 104.37628 0.00000 35.24584 28.86385 DYNA EXTERN> -168.74006 -473.28648 0.00000 -268.43915 0.00000 DYNA PRESS> 0.00000 -91.54456 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 -408.10534 244.57707 -652.68241 296.21367 DYNA PROP> 20.80769 -405.78450 251.50359 2.32084 125.19948 DYNA INTERN> 78.18458 108.50880 0.00000 38.51820 36.51651 DYNA EXTERN> -161.41732 -487.33417 0.00000 -265.65902 0.00000 DYNA PRESS> 0.00000 -83.46632 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 -408.05705 236.66422 -644.72127 286.63021 DYNA PROP> 21.80160 -406.05774 243.86809 1.99931 617.22005 DYNA INTERN> 86.72477 115.74834 0.00000 37.66576 35.54377 DYNA EXTERN> -158.56193 -489.74414 0.00000 -272.09786 0.00000 DYNA PRESS> 0.00000 -411.48004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.05705 236.66422 -644.72127 286.63021 DYNA PROP> 21.80160 -407.54720 243.86809 0.50985 617.22005 DYNA INTERN> 86.72477 115.74834 0.00000 37.66576 35.54377 DYNA EXTERN> -158.56193 -489.74414 0.00000 -272.09786 0.00000 DYNA PRESS> 0.00000 -411.48004 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 -408.88305 257.74714 -666.63018 312.16428 DYNA PROP> 19.84566 -405.87436 264.02510 3.00868 -13.03840 DYNA INTERN> 63.47629 113.09519 0.00000 37.44084 32.76841 DYNA EXTERN> -154.25953 -488.32086 0.00000 -270.83052 0.00000 DYNA PRESS> 0.00000 8.69227 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 -408.91677 262.11529 -671.03206 317.45466 DYNA PROP> 20.39537 -406.03541 268.39852 2.88136 786.93224 DYNA INTERN> 88.78188 92.43039 0.00000 31.83551 33.97662 DYNA EXTERN> -156.69396 -487.62008 0.00000 -273.74242 0.00000 DYNA PRESS> 0.00000 -524.62149 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> 349400 698.80000 -408.91677 262.11529 -671.03206 317.45466 DYNA PROP> 20.39537 -406.76800 268.39852 2.14877 786.93224 DYNA INTERN> 88.78188 92.43039 0.00000 31.83551 33.97662 DYNA EXTERN> -156.69396 -487.62008 0.00000 -273.74242 0.00000 DYNA PRESS> 0.00000 -524.62149 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 -407.89375 235.30719 -643.20093 284.98667 DYNA PROP> 20.96044 -406.06057 242.25078 1.83317 128.31704 DYNA INTERN> 86.37459 108.69722 0.00000 35.32834 34.89096 DYNA EXTERN> -160.71795 -476.15726 0.00000 -271.61685 0.00000 DYNA PRESS> 0.00000 -85.54469 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 -408.61419 256.03919 -664.65338 310.09574 DYNA PROP> 19.48316 -405.87519 262.19034 2.73900 398.25812 DYNA INTERN> 76.86225 101.52482 0.00000 32.64099 39.56158 DYNA EXTERN> -161.60981 -482.65535 0.00000 -270.97787 0.00000 DYNA PRESS> 0.00000 -265.50542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.61419 256.03919 -664.65338 310.09574 DYNA PROP> 19.48316 -409.98128 262.19034 -1.36708 398.25812 DYNA INTERN> 76.86225 101.52482 0.00000 32.64099 39.56158 DYNA EXTERN> -161.60981 -482.65535 0.00000 -270.97787 0.00000 DYNA PRESS> 0.00000 -265.50542 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 -408.01763 250.81296 -658.83059 303.76612 DYNA PROP> 20.46870 -405.74174 257.49496 2.27589 532.59619 DYNA INTERN> 77.91901 110.35168 0.00000 29.91654 37.64163 DYNA EXTERN> -163.62000 -485.84820 0.00000 -265.19125 0.00000 DYNA PRESS> 0.00000 -355.06413 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 -408.68148 261.80963 -670.49111 317.08448 DYNA PROP> 19.71964 -405.97452 267.95407 2.70696 79.14822 DYNA INTERN> 70.88067 107.14892 0.00000 34.71783 33.51116 DYNA EXTERN> -169.04628 -477.17435 0.00000 -270.52906 0.00000 DYNA PRESS> 0.00000 -52.76548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.68148 261.80963 -670.49111 317.08448 DYNA PROP> 19.71964 -408.94185 267.95407 -0.26037 79.14822 DYNA INTERN> 70.88067 107.14892 0.00000 34.71783 33.51116 DYNA EXTERN> -169.04628 -477.17435 0.00000 -270.52906 0.00000 DYNA PRESS> 0.00000 -52.76548 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 -408.08992 250.25074 -658.34066 303.08520 DYNA PROP> 20.72320 -405.97503 257.14722 2.11489 164.50387 DYNA INTERN> 68.14410 114.62109 0.00000 32.92873 37.15957 DYNA EXTERN> -165.29848 -477.62178 0.00000 -268.27389 0.00000 DYNA PRESS> 0.00000 -109.66925 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 -408.99909 251.54082 -660.53992 304.64765 DYNA PROP> 19.05267 -406.04518 257.64070 2.95391 -263.38043 DYNA INTERN> 59.87267 107.06638 0.00000 35.90761 34.34366 DYNA EXTERN> -150.60996 -479.00300 0.00000 -268.11728 0.00000 DYNA PRESS> 0.00000 175.58695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.23050 246.25659 -654.48710 298.24779 AVER PROP> 20.69211 -405.96691 253.04588 2.26359 238.09020 AVER INTERN> 79.11319 109.70422 0.00000 34.34080 35.44203 AVER EXTERN> -160.56842 -482.84294 0.00000 -269.67598 0.00000 AVER PRESS> 0.00000 -158.72680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 700.00000 0.38191 8.25334 8.49420 9.99584 FLUC PROP> 0.66811 0.09436 8.02522 0.40508 293.73729 FLUC INTERN> 6.48608 6.87239 0.00000 3.70188 4.01539 FLUC EXTERN> 6.12811 6.03892 0.00000 2.53093 0.00000 FLUC PRESS> 0.00000 195.82486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.29288522E-05 -5.29288522E-05 E AT STEP 0 : -405.94042 -405.94042 CORR. COEFFICIENT : -0.16193249 -0.16193249 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.99909 251.54082 -660.53992 304.64765 DYNA PROP> 19.05267 -407.95632 257.64070 1.04277 -263.38043 DYNA INTERN> 59.87267 107.06638 0.00000 35.90761 34.34366 DYNA EXTERN> -150.60996 -479.00300 0.00000 -268.11728 0.00000 DYNA PRESS> 0.00000 175.58695 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 -408.33208 237.03398 -645.36606 287.07804 DYNA PROP> 20.22064 -406.04932 243.91626 2.28276 873.70945 DYNA INTERN> 77.07916 114.15668 0.00000 44.45042 37.01326 DYNA EXTERN> -168.78301 -471.55456 0.00000 -277.72800 0.00000 DYNA PRESS> 0.00000 -582.47297 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 -408.90442 244.34330 -653.24772 295.93055 DYNA PROP> 20.52433 -406.15169 250.93875 2.75273 10.98466 DYNA INTERN> 80.18845 109.49234 0.00000 39.67453 41.45138 DYNA EXTERN> -174.62582 -476.68147 0.00000 -272.74713 0.00000 DYNA PRESS> 0.00000 -7.32310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.90442 244.34330 -653.24772 295.93055 DYNA PROP> 20.52433 -406.18408 250.93875 2.72034 10.98466 DYNA INTERN> 80.18845 109.49234 0.00000 39.67453 41.45138 DYNA EXTERN> -174.62582 -476.68147 0.00000 -272.74713 0.00000 DYNA PRESS> 0.00000 -7.32310 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 -408.11942 239.92543 -648.04485 290.57995 DYNA PROP> 21.74039 -406.03172 247.28606 2.08769 487.88851 DYNA INTERN> 91.41677 94.52132 0.00000 35.79461 40.42468 DYNA EXTERN> -146.87861 -494.34650 0.00000 -268.97711 0.00000 DYNA PRESS> 0.00000 -325.25900 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 -408.76246 254.15111 -662.91357 307.80904 DYNA PROP> 20.38742 -405.85208 260.79445 2.91038 312.17171 DYNA INTERN> 77.72887 108.81096 0.00000 33.73633 31.91222 DYNA EXTERN> -167.11965 -474.18518 0.00000 -273.79711 0.00000 DYNA PRESS> 0.00000 -208.11447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.76246 254.15111 -662.91357 307.80904 DYNA PROP> 20.38742 -406.78096 260.79445 1.98150 312.17171 DYNA INTERN> 77.72887 108.81096 0.00000 33.73633 31.91222 DYNA EXTERN> -167.11965 -474.18518 0.00000 -273.79711 0.00000 DYNA PRESS> 0.00000 -208.11447 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 -408.27925 236.50720 -644.78645 286.44004 DYNA PROP> 21.53009 -405.82649 243.55837 2.45276 51.01365 DYNA INTERN> 77.58921 116.50208 0.00000 35.84306 37.70883 DYNA EXTERN> -163.22312 -481.05403 0.00000 -268.15248 0.00000 DYNA PRESS> 0.00000 -34.00910 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 -408.15365 248.35094 -656.50460 300.78431 DYNA PROP> 21.48771 -405.81638 255.58888 2.33727 -170.69576 DYNA INTERN> 82.82507 110.32771 0.00000 38.22909 27.81045 DYNA EXTERN> -159.13206 -488.16678 0.00000 -268.39808 0.00000 DYNA PRESS> 0.00000 113.79718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.15365 248.35094 -656.50460 300.78431 DYNA PROP> 21.48771 -404.93905 255.58888 3.21460 -170.69576 DYNA INTERN> 82.82507 110.32771 0.00000 38.22909 27.81045 DYNA EXTERN> -159.13206 -488.16678 0.00000 -268.39808 0.00000 DYNA PRESS> 0.00000 113.79718 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 -408.28804 254.65118 -662.93922 308.41468 DYNA PROP> 21.19270 -405.89087 261.75733 2.39717 147.85456 DYNA INTERN> 75.97703 117.99447 0.00000 36.90707 30.58370 DYNA EXTERN> -169.87444 -486.07740 0.00000 -268.44965 0.00000 DYNA PRESS> 0.00000 -98.56971 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 -408.86212 269.19781 -678.05993 326.03250 DYNA PROP> 20.69978 -405.87401 275.85851 2.98811 381.57667 DYNA INTERN> 73.13502 99.07219 0.00000 33.04897 33.99502 DYNA EXTERN> -161.90847 -487.03241 0.00000 -268.37026 0.00000 DYNA PRESS> 0.00000 -254.38445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86212 269.19781 -678.05993 326.03250 DYNA PROP> 20.69978 -407.16860 275.85851 1.69352 381.57667 DYNA INTERN> 73.13502 99.07219 0.00000 33.04897 33.99502 DYNA EXTERN> -161.90847 -487.03241 0.00000 -268.37026 0.00000 DYNA PRESS> 0.00000 -254.38445 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 -408.69591 250.29472 -658.99063 303.13847 DYNA PROP> 20.67224 -405.93602 257.09269 2.75989 91.32860 DYNA INTERN> 75.42777 113.06793 0.00000 37.00703 28.29971 DYNA EXTERN> -155.46976 -487.04365 0.00000 -270.27968 0.00000 DYNA PRESS> 0.00000 -60.88573 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 -408.64438 255.37665 -664.02102 309.29332 DYNA PROP> 20.85115 -406.07997 262.18669 2.56441 85.14484 DYNA INTERN> 78.21535 105.88390 0.00000 34.26202 28.08903 DYNA EXTERN> -159.26795 -478.90152 0.00000 -272.30185 0.00000 DYNA PRESS> 0.00000 -56.76323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.31813 246.15828 -654.47641 298.12871 AVER PROP> 21.17571 -405.96412 253.22183 2.35400 265.67874 AVER INTERN> 81.00350 109.46274 0.00000 35.78392 34.50689 AVER EXTERN> -162.37009 -481.67889 0.00000 -271.18448 0.00000 AVER PRESS> 0.00000 -177.11916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 702.00000 0.40900 8.22732 8.48917 9.96432 FLUC PROP> 0.68365 0.13030 8.00080 0.43360 272.76244 FLUC INTERN> 6.37935 6.99783 0.00000 3.55936 4.23683 FLUC EXTERN> 7.08330 8.11995 0.00000 2.51404 0.00000 FLUC PRESS> 0.00000 181.84163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.91743180E-04 1.91743180E-04 E AT STEP 0 : -406.06009 -406.06009 CORR. COEFFICIENT : 0.42480964 0.42480964 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.64438 255.37665 -664.02102 309.29332 DYNA PROP> 20.85115 -407.84214 262.18669 0.80224 85.14484 DYNA INTERN> 78.21535 105.88390 0.00000 34.26202 28.08903 DYNA EXTERN> -159.26795 -478.90152 0.00000 -272.30185 0.00000 DYNA PRESS> 0.00000 -56.76323 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 -407.79562 229.45423 -637.24985 277.89800 DYNA PROP> 21.88541 -405.90376 237.00425 1.89186 -72.11102 DYNA INTERN> 85.74973 119.88759 0.00000 33.81224 38.92460 DYNA EXTERN> -151.67023 -492.16375 0.00000 -271.79003 0.00000 DYNA PRESS> 0.00000 48.07401 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 -408.44502 252.37054 -660.81556 305.65255 DYNA PROP> 21.55138 -406.10166 259.47125 2.34335 245.28879 DYNA INTERN> 77.13935 113.60028 0.00000 32.93054 34.27954 DYNA EXTERN> -158.56528 -485.92341 0.00000 -274.27658 0.00000 DYNA PRESS> 0.00000 -163.52586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.44502 252.37054 -660.81556 305.65255 DYNA PROP> 21.55138 -402.91439 259.47125 5.53062 245.28879 DYNA INTERN> 77.13935 113.60028 0.00000 32.93054 34.27954 DYNA EXTERN> -158.56528 -485.92341 0.00000 -274.27658 0.00000 DYNA PRESS> 0.00000 -163.52586 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 -407.83938 241.02867 -648.86805 291.91611 DYNA PROP> 21.29290 -405.79538 248.23319 2.04400 44.65911 DYNA INTERN> 83.24050 105.84121 0.00000 34.83976 33.34552 DYNA EXTERN> -156.14651 -477.03295 0.00000 -272.95558 0.00000 DYNA PRESS> 0.00000 -29.77274 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 -408.08837 255.36744 -663.45581 309.28217 DYNA PROP> 21.41945 -405.81750 262.63635 2.27086 567.87120 DYNA INTERN> 84.14693 109.57906 0.00000 24.58658 29.59319 DYNA EXTERN> -159.84674 -480.02294 0.00000 -271.49190 0.00000 DYNA PRESS> 0.00000 -378.58080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.08837 255.36744 -663.45581 309.28217 DYNA PROP> 21.41945 -404.06614 262.63635 4.02222 567.87120 DYNA INTERN> 84.14693 109.57906 0.00000 24.58658 29.59319 DYNA EXTERN> -159.84674 -480.02294 0.00000 -271.49190 0.00000 DYNA PRESS> 0.00000 -378.58080 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 -408.78505 255.71455 -664.49961 309.70257 DYNA PROP> 20.13301 -405.77985 262.10615 3.00521 57.69246 DYNA INTERN> 76.54440 113.00938 0.00000 32.21332 34.76454 DYNA EXTERN> -168.48143 -478.72422 0.00000 -273.82561 0.00000 DYNA PRESS> 0.00000 -38.46164 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 -407.18390 219.66075 -626.84465 266.03686 DYNA PROP> 22.66702 -405.94576 227.65282 1.23814 122.60192 DYNA INTERN> 83.71890 123.92619 0.00000 31.37448 40.40573 DYNA EXTERN> -158.69753 -475.90044 0.00000 -271.67198 0.00000 DYNA PRESS> 0.00000 -81.73461 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> 351600 703.20000 -407.18390 219.66075 -626.84465 266.03686 DYNA PROP> 22.66702 -405.62938 227.65282 1.55452 122.60192 DYNA INTERN> 83.71890 123.92619 0.00000 31.37448 40.40573 DYNA EXTERN> -158.69753 -475.90044 0.00000 -271.67198 0.00000 DYNA PRESS> 0.00000 -81.73461 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 -408.31067 250.72212 -659.03279 303.65611 DYNA PROP> 21.14128 -405.88839 257.61035 2.42227 539.01038 DYNA INTERN> 87.88460 108.88609 0.00000 32.65386 35.66660 DYNA EXTERN> -161.38151 -489.76582 0.00000 -272.97662 0.00000 DYNA PRESS> 0.00000 -359.34026 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 -408.42981 253.20488 -661.63469 306.66303 DYNA PROP> 20.57214 -406.03880 259.80916 2.39101 224.07882 DYNA INTERN> 86.11416 96.72069 0.00000 38.96841 33.60079 DYNA EXTERN> -155.65637 -490.82980 0.00000 -270.55256 0.00000 DYNA PRESS> 0.00000 -149.38588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99255 OLD TEMPERATURE - 306.6630 NEW TEMPERATURE - 302.1104 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8156724 VELOCITY : -3.09431144E-14 -4.46007087E-14 -9.84138120E-03 ANGULAR MOMENTUM : -151.90408 -149.96913 -2.64044711E-10 KINETIC ENERGY : 0.17032364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.40264 249.23205 -661.63469 301.85143 DYNA PROP> 20.57214 -410.20059 255.83576 2.20205 223.73165 DYNA INTERN> 86.11416 96.72069 0.00000 38.96841 33.60079 DYNA EXTERN> -155.65637 -490.82980 0.00000 -270.55256 0.00000 DYNA PRESS> 0.00000 -149.15444 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 -412.51088 243.66576 -656.17665 295.10996 DYNA PROP> 20.78297 -410.22737 250.46165 2.28351 106.35236 DYNA INTERN> 78.33967 110.58090 0.00000 28.68326 39.81263 DYNA EXTERN> -150.85399 -489.63872 0.00000 -273.10039 0.00000 DYNA PRESS> 0.00000 -70.90157 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 -412.74964 238.90825 -651.65790 289.34802 DYNA PROP> 19.92119 -410.06846 245.34479 2.68118 -95.02340 DYNA INTERN> 71.93331 104.01939 0.00000 40.10460 38.30555 DYNA EXTERN> -153.30985 -480.74397 0.00000 -271.96693 0.00000 DYNA PRESS> 0.00000 63.34893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.09694 246.48743 -655.58437 298.52735 AVER PROP> 21.02449 -406.77246 253.46180 2.32448 244.76330 AVER INTERN> 79.97055 109.97590 0.00000 33.15308 35.29115 AVER EXTERN> -159.14105 -482.33059 0.00000 -272.50341 0.00000 AVER PRESS> 0.00000 -163.17553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 704.00000 1.71426 8.24547 8.34876 9.98630 FLUC PROP> 0.66537 1.70004 8.00630 0.42322 250.04383 FLUC INTERN> 6.20612 6.55691 0.00000 3.24268 4.24377 FLUC EXTERN> 6.48366 6.60417 0.00000 1.31247 0.00000 FLUC PRESS> 0.00000 166.69589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.98076045E-03 -3.98076045E-03 E AT STEP 0 : -404.78009 -404.78009 CORR. COEFFICIENT : -0.67595187 -0.67595187 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.74964 238.90825 -651.65790 289.34802 DYNA PROP> 19.92119 -413.50573 245.34479 -0.75609 -95.02340 DYNA INTERN> 71.93331 104.01939 0.00000 40.10460 38.30555 DYNA EXTERN> -153.30985 -480.74397 0.00000 -271.96693 0.00000 DYNA PRESS> 0.00000 63.34893 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 -412.14513 241.74295 -653.88808 292.78119 DYNA PROP> 21.79016 -410.05260 248.73923 2.09253 559.17939 DYNA INTERN> 83.16779 114.82262 0.00000 38.83083 30.79414 DYNA EXTERN> -164.81303 -484.86263 0.00000 -271.82779 0.00000 DYNA PRESS> 0.00000 -372.78626 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 -411.86282 243.28004 -655.14286 294.64280 DYNA PROP> 21.90226 -409.90622 250.60719 1.95661 298.33963 DYNA INTERN> 83.93311 103.88030 0.00000 28.50501 37.74846 DYNA EXTERN> -167.55268 -470.62781 0.00000 -271.02925 0.00000 DYNA PRESS> 0.00000 -198.89309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.86282 243.28004 -655.14286 294.64280 DYNA PROP> 21.90226 -410.25802 250.60719 1.60480 298.33963 DYNA INTERN> 83.93311 103.88030 0.00000 28.50501 37.74846 DYNA EXTERN> -167.55268 -470.62781 0.00000 -271.02925 0.00000 DYNA PRESS> 0.00000 -198.89309 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 -412.17298 247.34015 -659.51313 299.56011 DYNA PROP> 20.47655 -409.78913 254.08312 2.38386 -197.89819 DYNA INTERN> 82.82302 110.18593 0.00000 35.21606 32.79708 DYNA EXTERN> -168.44116 -483.56574 0.00000 -268.52833 0.00000 DYNA PRESS> 0.00000 131.93213 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 -411.72533 236.50612 -648.23145 286.43873 DYNA PROP> 21.88731 -409.96761 243.98926 1.75772 426.70408 DYNA INTERN> 80.29152 110.59312 0.00000 48.09435 39.55700 DYNA EXTERN> -167.25382 -484.61692 0.00000 -274.89671 0.00000 DYNA PRESS> 0.00000 -284.46939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.72533 236.50612 -648.23145 286.43873 DYNA PROP> 21.88731 -409.24043 243.98926 2.48490 426.70408 DYNA INTERN> 80.29152 110.59312 0.00000 48.09435 39.55700 DYNA EXTERN> -167.25382 -484.61692 0.00000 -274.89671 0.00000 DYNA PRESS> 0.00000 -284.46939 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 -412.39269 253.09819 -665.49088 306.53382 DYNA PROP> 20.62008 -409.99514 260.04509 2.39755 160.53047 DYNA INTERN> 76.82016 106.07035 0.00000 31.98065 36.44113 DYNA EXTERN> -161.75217 -481.48405 0.00000 -273.56696 0.00000 DYNA PRESS> 0.00000 -107.02031 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 -411.93659 245.72345 -657.66005 297.60209 DYNA PROP> 21.80610 -410.01309 253.30925 1.92350 15.13381 DYNA INTERN> 78.07862 108.84304 0.00000 35.32688 34.22075 DYNA EXTERN> -155.30573 -488.14103 0.00000 -270.68257 0.00000 DYNA PRESS> 0.00000 -10.08920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.93659 245.72345 -657.66005 297.60209 DYNA PROP> 21.80610 -411.04099 253.30925 0.89560 15.13381 DYNA INTERN> 78.07862 108.84304 0.00000 35.32688 34.22075 DYNA EXTERN> -155.30573 -488.14103 0.00000 -270.68257 0.00000 DYNA PRESS> 0.00000 -10.08920 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 -411.75799 229.24694 -641.00492 277.64695 DYNA PROP> 22.18219 -409.98828 236.91087 1.76971 928.52471 DYNA INTERN> 90.41581 117.93452 0.00000 34.76183 32.03574 DYNA EXTERN> -165.11736 -479.22764 0.00000 -271.80782 0.00000 DYNA PRESS> 0.00000 -619.01647 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 -412.62608 244.94193 -657.56801 296.65557 DYNA PROP> 20.84140 -410.02055 251.78135 2.60553 155.17662 DYNA INTERN> 76.71689 113.80218 0.00000 25.90878 45.84696 DYNA EXTERN> -162.79081 -483.67794 0.00000 -273.37408 0.00000 DYNA PRESS> 0.00000 -103.45108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62608 244.94193 -657.56801 296.65557 DYNA PROP> 20.84140 -412.21132 251.78135 0.41476 155.17662 DYNA INTERN> 76.71689 113.80218 0.00000 25.90878 45.84696 DYNA EXTERN> -162.79081 -483.67794 0.00000 -273.37408 0.00000 DYNA PRESS> 0.00000 -103.45108 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 -412.30008 244.45006 -656.75013 296.05984 DYNA PROP> 21.34270 -410.15266 251.64821 2.14742 297.78092 DYNA INTERN> 82.31864 108.89633 0.00000 33.17768 32.08748 DYNA EXTERN> -157.94950 -481.74779 0.00000 -273.53298 0.00000 DYNA PRESS> 0.00000 -198.52061 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 -412.23259 250.56044 -662.79303 303.46029 DYNA PROP> 21.56499 -409.91341 257.58085 2.31918 431.83098 DYNA INTERN> 81.03960 108.33692 0.00000 31.49518 34.03287 DYNA EXTERN> -166.72303 -479.69094 0.00000 -271.28362 0.00000 DYNA PRESS> 0.00000 -287.88732 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 706.00000 -412.28871 245.10778 -657.39649 296.85643 AVER PROP> 21.16870 -409.94768 252.12664 2.34103 263.23484 AVER INTERN> 80.85280 107.40527 0.00000 34.07865 36.92952 AVER EXTERN> -162.86010 -481.71203 0.00000 -272.09060 0.00000 AVER PRESS> 0.00000 -175.48989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 706.00000 0.39261 9.05193 9.28689 10.96303 FLUC PROP> 0.66126 0.10537 8.83788 0.41262 259.71984 FLUC INTERN> 6.40293 6.80831 0.00000 4.36723 4.29827 FLUC EXTERN> 5.88310 6.22240 0.00000 1.84194 0.00000 FLUC PRESS> 0.00000 173.14656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00933601E-04 -1.00933601E-04 E AT STEP 0 : -409.89716 -409.89716 CORR. COEFFICIENT : -0.27651288 -0.27651288 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.23259 250.56044 -662.79303 303.46029 DYNA PROP> 21.56499 -407.46170 257.58085 4.77089 431.83098 DYNA INTERN> 81.03960 108.33692 0.00000 31.49518 34.03287 DYNA EXTERN> -166.72303 -479.69094 0.00000 -271.28362 0.00000 DYNA PRESS> 0.00000 -287.88732 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 -411.68688 220.42941 -632.11629 266.96781 DYNA PROP> 21.83418 -409.85786 227.81556 1.82902 89.55667 DYNA INTERN> 84.21546 110.50461 0.00000 44.63506 37.64562 DYNA EXTERN> -159.39064 -478.04523 0.00000 -271.68116 0.00000 DYNA PRESS> 0.00000 -59.70444 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 -411.97754 240.94622 -652.92376 291.81625 DYNA PROP> 21.41734 -409.83767 248.26374 2.13988 458.58117 DYNA INTERN> 84.85526 107.85322 0.00000 38.96526 26.02695 DYNA EXTERN> -152.95585 -483.75832 0.00000 -273.91028 0.00000 DYNA PRESS> 0.00000 -305.72078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.97754 240.94622 -652.92376 291.81625 DYNA PROP> 21.41734 -409.72217 248.26374 2.25537 458.58117 DYNA INTERN> 84.85526 107.85322 0.00000 38.96526 26.02695 DYNA EXTERN> -152.95585 -483.75832 0.00000 -273.91028 0.00000 DYNA PRESS> 0.00000 -305.72078 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 -411.83916 252.12346 -663.96262 305.35330 DYNA PROP> 21.67030 -409.76930 259.54653 2.06986 -290.59389 DYNA INTERN> 76.67141 109.49527 0.00000 37.69309 35.09305 DYNA EXTERN> -153.09902 -501.46805 0.00000 -268.34837 0.00000 DYNA PRESS> 0.00000 193.72926 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 -412.50474 257.62504 -670.12978 312.01641 DYNA PROP> 20.84455 -409.70054 264.41241 2.80420 483.73634 DYNA INTERN> 84.65905 102.19981 0.00000 29.69583 39.42919 DYNA EXTERN> -167.98065 -485.56449 0.00000 -272.56852 0.00000 DYNA PRESS> 0.00000 -322.49089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.50474 257.62504 -670.12978 312.01641 DYNA PROP> 20.84455 -407.29852 264.41241 5.20622 483.73634 DYNA INTERN> 84.65905 102.19981 0.00000 29.69583 39.42919 DYNA EXTERN> -167.98065 -485.56449 0.00000 -272.56852 0.00000 DYNA PRESS> 0.00000 -322.49089 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 -411.37446 240.14618 -651.52065 290.84731 DYNA PROP> 22.95503 -409.79505 248.15916 1.57942 -51.06579 DYNA INTERN> 90.15614 102.18406 0.00000 32.72209 29.13064 DYNA EXTERN> -147.27870 -489.46908 0.00000 -268.96580 0.00000 DYNA PRESS> 0.00000 34.04386 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 -412.09325 231.20773 -643.30098 280.02171 DYNA PROP> 22.24971 -409.90862 238.66241 2.18464 624.37992 DYNA INTERN> 92.86349 107.64401 0.00000 32.81433 39.29832 DYNA EXTERN> -171.45404 -470.95658 0.00000 -273.51052 0.00000 DYNA PRESS> 0.00000 -416.25328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.09325 231.20773 -643.30098 280.02171 DYNA PROP> 22.24971 -408.66537 238.66241 3.42789 624.37992 DYNA INTERN> 92.86349 107.64401 0.00000 32.81433 39.29832 DYNA EXTERN> -171.45404 -470.95658 0.00000 -273.51052 0.00000 DYNA PRESS> 0.00000 -416.25328 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 -412.76480 247.18185 -659.94665 299.36839 DYNA PROP> 20.89828 -409.81190 253.99347 2.95290 172.43821 DYNA INTERN> 76.32326 118.12590 0.00000 29.80499 40.71578 DYNA EXTERN> -174.55393 -477.12408 0.00000 -273.23857 0.00000 DYNA PRESS> 0.00000 -114.95881 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 -411.90477 236.20428 -648.10905 286.07317 DYNA PROP> 21.98519 -409.79253 243.67305 2.11224 244.71819 DYNA INTERN> 85.34523 100.26372 0.00000 33.18000 45.93534 DYNA EXTERN> -158.84538 -484.18884 0.00000 -269.79913 0.00000 DYNA PRESS> 0.00000 -163.14546 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> 353800 707.60000 -411.90477 236.20428 -648.10905 286.07317 DYNA PROP> 21.98519 -410.35457 243.67305 1.55020 244.71819 DYNA INTERN> 85.34523 100.26372 0.00000 33.18000 45.93534 DYNA EXTERN> -158.84538 -484.18884 0.00000 -269.79913 0.00000 DYNA PRESS> 0.00000 -163.14546 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 -412.15553 241.94976 -654.10528 293.03166 DYNA PROP> 21.67301 -409.79505 249.33559 2.36048 289.91430 DYNA INTERN> 90.46695 110.69153 0.00000 26.68499 35.97645 DYNA EXTERN> -167.53214 -478.94208 0.00000 -271.45099 0.00000 DYNA PRESS> 0.00000 -193.27620 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 -412.25216 243.58471 -655.83687 295.01180 DYNA PROP> 21.30776 -409.76368 250.79099 2.48848 479.64392 DYNA INTERN> 79.65736 99.73368 0.00000 36.10263 40.64968 DYNA EXTERN> -165.38031 -475.32916 0.00000 -271.27075 0.00000 DYNA PRESS> 0.00000 -319.76261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.20118 243.76323 -655.96441 295.22800 AVER PROP> 21.38859 -409.81168 250.93254 2.38950 248.49767 AVER INTERN> 82.10882 107.30758 0.00000 34.37634 36.46238 AVER EXTERN> -161.17758 -483.67567 0.00000 -271.36628 0.00000 AVER PRESS> 0.00000 -165.66511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 708.00000 0.46370 9.12865 9.43779 11.05595 FLUC PROP> 0.78951 0.08723 8.83245 0.50208 294.75119 FLUC INTERN> 6.99222 6.47046 0.00000 3.87030 3.96084 FLUC EXTERN> 7.27993 8.12106 0.00000 1.74151 0.00000 FLUC PRESS> 0.00000 196.50080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.94175972E-05 4.94175972E-05 E AT STEP 0 : -409.83642 -409.83642 CORR. COEFFICIENT : 0.16354609 0.16354609 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.25216 243.58471 -655.83687 295.01180 DYNA PROP> 21.30776 -408.06621 250.79099 4.18595 479.64392 DYNA INTERN> 79.65736 99.73368 0.00000 36.10263 40.64968 DYNA EXTERN> -165.38031 -475.32916 0.00000 -271.27075 0.00000 DYNA PRESS> 0.00000 -319.76261 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 -412.08103 229.95159 -642.03262 278.50037 DYNA PROP> 21.40071 -409.72315 237.17021 2.35788 -222.08279 DYNA INTERN> 79.76122 112.32987 0.00000 42.50202 32.94275 DYNA EXTERN> -165.24021 -474.82625 0.00000 -269.50203 0.00000 DYNA PRESS> 0.00000 148.05519 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 -412.39050 238.00874 -650.39924 288.25860 DYNA PROP> 21.07305 -409.68641 245.04895 2.70409 88.54827 DYNA INTERN> 82.89232 100.42159 0.00000 40.29645 39.28396 DYNA EXTERN> -162.69087 -487.17892 0.00000 -263.42378 0.00000 DYNA PRESS> 0.00000 -59.03218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.39050 238.00874 -650.39924 288.25860 DYNA PROP> 21.07305 -408.89860 245.04895 3.49190 88.54827 DYNA INTERN> 82.89232 100.42159 0.00000 40.29645 39.28396 DYNA EXTERN> -162.69087 -487.17892 0.00000 -263.42378 0.00000 DYNA PRESS> 0.00000 -59.03218 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 -411.93393 245.49762 -657.43156 297.32858 DYNA PROP> 21.95392 -409.79184 253.15327 2.14209 604.09186 DYNA INTERN> 89.22181 105.62985 0.00000 28.01082 28.95603 DYNA EXTERN> -154.37624 -484.71953 0.00000 -270.15428 0.00000 DYNA PRESS> 0.00000 -402.72791 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 -411.90294 236.07742 -647.98036 285.91952 DYNA PROP> 21.27078 -409.57189 243.58394 2.33105 -199.77742 DYNA INTERN> 78.78100 119.40590 0.00000 33.42140 30.48400 DYNA EXTERN> -162.86774 -478.14767 0.00000 -269.05724 0.00000 DYNA PRESS> 0.00000 133.18495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.90294 236.07742 -647.98036 285.91952 DYNA PROP> 21.27078 -407.40441 243.58394 4.49854 -199.77742 DYNA INTERN> 78.78100 119.40590 0.00000 33.42140 30.48400 DYNA EXTERN> -162.86774 -478.14767 0.00000 -269.05724 0.00000 DYNA PRESS> 0.00000 133.18495 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 -411.51222 229.46304 -640.97526 277.90867 DYNA PROP> 22.40510 -409.54417 237.03879 1.96805 486.63429 DYNA INTERN> 95.36171 110.45070 0.00000 31.41102 30.40670 DYNA EXTERN> -157.31948 -484.48563 0.00000 -266.80029 0.00000 DYNA PRESS> 0.00000 -324.42286 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 -412.33833 232.19479 -644.53312 281.21717 DYNA PROP> 20.67927 -409.48955 239.02156 2.84877 115.11888 DYNA INTERN> 82.54779 114.21482 0.00000 35.46423 32.37324 DYNA EXTERN> -157.18829 -482.80864 0.00000 -269.13628 0.00000 DYNA PRESS> 0.00000 -76.74592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.33833 232.19479 -644.53312 281.21717 DYNA PROP> 20.67927 -409.54503 239.02156 2.79329 115.11888 DYNA INTERN> 82.54779 114.21482 0.00000 35.46423 32.37324 DYNA EXTERN> -157.18829 -482.80864 0.00000 -269.13628 0.00000 DYNA PRESS> 0.00000 -76.74592 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 -412.13656 236.22791 -648.36447 286.10178 DYNA PROP> 22.11488 -409.74421 243.70887 2.39236 185.02585 DYNA INTERN> 94.53408 104.80338 0.00000 28.43164 32.68712 DYNA EXTERN> -159.05323 -479.31815 0.00000 -270.44929 0.00000 DYNA PRESS> 0.00000 -123.35056 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 -411.58781 238.30953 -649.89733 288.62288 DYNA PROP> 22.80032 -409.72202 246.16773 1.86579 753.07942 DYNA INTERN> 98.33185 100.36504 0.00000 30.01190 42.15977 DYNA EXTERN> -169.58389 -483.98983 0.00000 -267.19218 0.00000 DYNA PRESS> 0.00000 -502.05295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.58781 238.30953 -649.89733 288.62288 DYNA PROP> 22.80032 -406.81908 246.16773 4.76873 753.07942 DYNA INTERN> 98.33185 100.36504 0.00000 30.01190 42.15977 DYNA EXTERN> -169.58389 -483.98983 0.00000 -267.19218 0.00000 DYNA PRESS> 0.00000 -502.05295 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 -412.13845 239.86540 -652.00385 290.50725 DYNA PROP> 21.83062 -409.90134 247.20855 2.23711 379.16430 DYNA INTERN> 80.44778 112.82012 0.00000 36.75117 41.33528 DYNA EXTERN> -174.77656 -479.12836 0.00000 -269.45328 0.00000 DYNA PRESS> 0.00000 -252.77620 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 -412.34792 248.97928 -661.32720 301.54530 DYNA PROP> 20.73692 -409.74933 256.00640 2.59859 125.39569 DYNA INTERN> 74.40590 113.11871 0.00000 29.80871 36.40668 DYNA EXTERN> -161.41254 -481.38767 0.00000 -272.26699 0.00000 DYNA PRESS> 0.00000 -83.59713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.11127 242.15444 -654.26571 293.27956 AVER PROP> 21.55471 -409.68846 249.42250 2.42281 250.90849 AVER INTERN> 83.52407 108.14980 0.00000 33.92094 35.05326 AVER EXTERN> -164.43071 -481.50039 0.00000 -268.98269 0.00000 AVER PRESS> 0.00000 -167.27232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 710.00000 0.39472 8.22309 8.49087 9.95920 FLUC PROP> 0.64679 0.10678 7.98999 0.41725 325.37343 FLUC INTERN> 6.41421 7.28724 0.00000 4.63293 4.06564 FLUC EXTERN> 5.85351 4.43076 0.00000 2.00726 0.00000 FLUC PRESS> 0.00000 216.91562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.56488666E-05 -4.56488666E-05 E AT STEP 0 : -409.66562 -409.66562 CORR. COEFFICIENT : -0.12341329 -0.12341329 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.34792 248.97928 -661.32720 301.54530 DYNA PROP> 20.73692 -408.13593 256.00640 4.21199 125.39569 DYNA INTERN> 74.40590 113.11871 0.00000 29.80871 36.40668 DYNA EXTERN> -161.41254 -481.38767 0.00000 -272.26699 0.00000 DYNA PRESS> 0.00000 -83.59713 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 -412.03762 231.14250 -643.18012 279.94271 DYNA PROP> 21.43634 -409.77588 238.16603 2.26174 744.71012 DYNA INTERN> 89.57689 108.71535 0.00000 38.73375 39.73086 DYNA EXTERN> -167.89819 -479.62778 0.00000 -272.41100 0.00000 DYNA PRESS> 0.00000 -496.47342 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 -411.68446 245.50964 -657.19410 297.34313 DYNA PROP> 21.14976 -409.63970 252.80570 2.04476 -72.41768 DYNA INTERN> 75.06798 115.59783 0.00000 36.08787 36.84035 DYNA EXTERN> -163.76592 -487.72554 0.00000 -269.29668 0.00000 DYNA PRESS> 0.00000 48.27845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68446 245.50964 -657.19410 297.34313 DYNA PROP> 21.14976 -408.81208 252.80570 2.87238 -72.41768 DYNA INTERN> 75.06798 115.59783 0.00000 36.08787 36.84035 DYNA EXTERN> -163.76592 -487.72554 0.00000 -269.29668 0.00000 DYNA PRESS> 0.00000 48.27845 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 -412.23689 246.56672 -658.80361 298.62339 DYNA PROP> 20.88416 -409.56932 253.34200 2.66757 280.28612 DYNA INTERN> 83.26821 106.85013 0.00000 27.12758 35.96677 DYNA EXTERN> -162.93681 -479.14316 0.00000 -269.93633 0.00000 DYNA PRESS> 0.00000 -186.85741 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 -411.93317 257.74624 -669.67941 312.16320 DYNA PROP> 21.38137 -409.64323 264.73228 2.28994 222.70358 DYNA INTERN> 85.69138 109.26060 0.00000 29.37658 30.70102 DYNA EXTERN> -164.26990 -489.89385 0.00000 -270.54524 0.00000 DYNA PRESS> 0.00000 -148.46905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.93317 257.74624 -669.67941 312.16320 DYNA PROP> 21.38137 -409.31759 264.73228 2.61559 222.70358 DYNA INTERN> 85.69138 109.26060 0.00000 29.37658 30.70102 DYNA EXTERN> -164.26990 -489.89385 0.00000 -270.54524 0.00000 DYNA PRESS> 0.00000 -148.46905 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 -411.77274 236.28649 -648.05923 286.17273 DYNA PROP> 21.73509 -409.74247 243.49097 2.03027 -100.79738 DYNA INTERN> 84.01733 111.60603 0.00000 35.87198 41.92105 DYNA EXTERN> -162.71486 -485.18820 0.00000 -273.57256 0.00000 DYNA PRESS> 0.00000 67.19825 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 -411.49859 245.21522 -656.71381 296.98655 DYNA PROP> 22.03513 -409.70649 252.93649 1.79210 191.57169 DYNA INTERN> 82.44380 111.69942 0.00000 31.80229 35.56353 DYNA EXTERN> -170.02052 -476.04311 0.00000 -272.15921 0.00000 DYNA PRESS> 0.00000 -127.71446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.49859 245.21522 -656.71381 296.98655 DYNA PROP> 22.03513 -410.75018 252.93649 0.74841 191.57169 DYNA INTERN> 82.44380 111.69942 0.00000 31.80229 35.56353 DYNA EXTERN> -170.02052 -476.04311 0.00000 -272.15921 0.00000 DYNA PRESS> 0.00000 -127.71446 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 -412.08029 246.50780 -658.58808 298.55202 DYNA PROP> 21.62933 -409.78818 253.75891 2.29211 145.45377 DYNA INTERN> 83.23993 95.53891 0.00000 34.64636 33.94527 DYNA EXTERN> -158.69749 -474.61845 0.00000 -272.64261 0.00000 DYNA PRESS> 0.00000 -96.96918 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 -412.21656 238.67646 -650.89303 289.06729 DYNA PROP> 21.95517 -409.88849 246.09974 2.32808 98.17893 DYNA INTERN> 87.78804 112.64184 0.00000 37.40323 34.85541 DYNA EXTERN> -163.94021 -486.28070 0.00000 -273.36063 0.00000 DYNA PRESS> 0.00000 -65.45262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.21656 238.67646 -650.89303 289.06729 DYNA PROP> 21.95517 -408.32403 246.09974 3.89253 98.17893 DYNA INTERN> 87.78804 112.64184 0.00000 37.40323 34.85541 DYNA EXTERN> -163.94021 -486.28070 0.00000 -273.36063 0.00000 DYNA PRESS> 0.00000 -65.45262 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 -412.51998 234.07289 -646.59287 283.49179 DYNA PROP> 21.43459 -409.67605 241.20001 2.84393 461.98110 DYNA INTERN> 83.96293 107.84868 0.00000 41.50338 32.11011 DYNA EXTERN> -153.85108 -483.27507 0.00000 -274.89184 0.00000 DYNA PRESS> 0.00000 -307.98740 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 -412.35488 241.58921 -653.94409 292.59500 DYNA PROP> 22.05494 -409.81119 248.91628 2.54369 564.33756 DYNA INTERN> 89.61726 106.26867 0.00000 36.76945 35.54041 DYNA EXTERN> -160.62271 -488.15197 0.00000 -273.36519 0.00000 DYNA PRESS> 0.00000 -376.22504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.08782 244.71568 -656.80350 296.38154 AVER PROP> 21.32301 -409.71675 251.83081 2.37107 255.40305 AVER INTERN> 82.03668 107.60301 0.00000 34.30617 36.57711 AVER EXTERN> -162.46220 -482.84585 0.00000 -272.01842 0.00000 AVER PRESS> 0.00000 -170.26870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 712.00000 0.39173 8.16091 8.40260 9.88389 FLUC PROP> 0.64279 0.10339 7.91609 0.40479 243.03242 FLUC INTERN> 6.23251 7.18712 0.00000 4.28777 4.38968 FLUC EXTERN> 6.98031 6.65650 0.00000 2.07811 0.00000 FLUC PRESS> 0.00000 162.02161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.68265239E-04 -1.68265239E-04 E AT STEP 0 : -409.63254 -409.63254 CORR. COEFFICIENT : -0.46980811 -0.46980811 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.35488 241.58921 -653.94409 292.59500 DYNA PROP> 22.05494 -409.68313 248.91628 2.67175 564.33756 DYNA INTERN> 89.61726 106.26867 0.00000 36.76945 35.54041 DYNA EXTERN> -160.62271 -488.15197 0.00000 -273.36519 0.00000 DYNA PRESS> 0.00000 -376.22504 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 -412.59345 249.89496 -662.48841 302.65431 DYNA PROP> 21.23265 -409.79275 256.99507 2.80069 167.46268 DYNA INTERN> 76.37330 106.24922 0.00000 35.14402 42.40532 DYNA EXTERN> -159.05641 -491.97776 0.00000 -271.62609 0.00000 DYNA PRESS> 0.00000 -111.64179 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 -411.71763 252.40417 -664.12179 305.69327 DYNA PROP> 21.81726 -409.74866 260.26356 1.96897 191.63497 DYNA INTERN> 83.71241 106.43749 0.00000 29.31014 28.65084 DYNA EXTERN> -164.05334 -477.52328 0.00000 -270.65606 0.00000 DYNA PRESS> 0.00000 -127.75665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.71763 252.40417 -664.12179 305.69327 DYNA PROP> 21.81726 -408.01825 260.26356 3.69937 191.63497 DYNA INTERN> 83.71241 106.43749 0.00000 29.31014 28.65084 DYNA EXTERN> -164.05334 -477.52328 0.00000 -270.65606 0.00000 DYNA PRESS> 0.00000 -127.75665 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 -411.71567 229.52801 -641.24368 277.98736 DYNA PROP> 21.54009 -409.60991 237.41985 2.10576 471.86606 DYNA INTERN> 91.17006 119.99920 0.00000 29.02934 35.10793 DYNA EXTERN> -158.15568 -490.39647 0.00000 -267.99806 0.00000 DYNA PRESS> 0.00000 -314.57737 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 -412.16372 246.14607 -658.30979 298.11392 DYNA PROP> 21.45437 -409.72304 253.68269 2.44068 257.07077 DYNA INTERN> 79.89215 109.05596 0.00000 36.05716 33.89615 DYNA EXTERN> -158.30267 -483.98648 0.00000 -274.92206 0.00000 DYNA PRESS> 0.00000 -171.38051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16372 246.14607 -658.30979 298.11392 DYNA PROP> 21.45437 -410.88073 253.68269 1.28299 257.07077 DYNA INTERN> 79.89215 109.05596 0.00000 36.05716 33.89615 DYNA EXTERN> -158.30267 -483.98648 0.00000 -274.92206 0.00000 DYNA PRESS> 0.00000 -171.38051 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 -411.56301 220.69039 -632.25340 267.28389 DYNA PROP> 22.30271 -409.71889 228.65846 1.84412 61.93799 DYNA INTERN> 84.23566 127.25210 0.00000 30.04412 37.10632 DYNA EXTERN> -164.49763 -474.09356 0.00000 -272.30040 0.00000 DYNA PRESS> 0.00000 -41.29199 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 -412.18937 241.09434 -653.28371 291.99565 DYNA PROP> 21.90530 -409.69700 248.70876 2.49236 151.83547 DYNA INTERN> 87.25142 104.53403 0.00000 28.77637 37.87822 DYNA EXTERN> -161.02499 -477.97048 0.00000 -272.72827 0.00000 DYNA PRESS> 0.00000 -101.22365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.18937 241.09434 -653.28371 291.99565 DYNA PROP> 21.90530 -411.24565 248.70876 0.94372 151.83547 DYNA INTERN> 87.25142 104.53403 0.00000 28.77637 37.87822 DYNA EXTERN> -161.02499 -477.97048 0.00000 -272.72827 0.00000 DYNA PRESS> 0.00000 -101.22365 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 -412.15462 244.02600 -656.18062 295.54626 DYNA PROP> 21.83173 -409.82293 251.54233 2.33169 305.96677 DYNA INTERN> 86.23456 107.28663 0.00000 32.20791 32.98715 DYNA EXTERN> -157.21546 -483.92141 0.00000 -273.76001 0.00000 DYNA PRESS> 0.00000 -203.97785 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 -412.57923 248.83567 -661.41490 301.37138 DYNA PROP> 21.01387 -409.65748 255.85293 2.92175 432.36128 DYNA INTERN> 85.58231 103.02527 0.00000 31.53057 38.34970 DYNA EXTERN> -161.25207 -486.76633 0.00000 -271.88434 0.00000 DYNA PRESS> 0.00000 -288.24086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.57923 248.83567 -661.41490 301.37138 DYNA PROP> 21.01387 -410.69904 255.85293 1.88019 432.36128 DYNA INTERN> 85.58231 103.02527 0.00000 31.53057 38.34970 DYNA EXTERN> -161.25207 -486.76633 0.00000 -271.88434 0.00000 DYNA PRESS> 0.00000 -288.24086 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 -411.39461 233.52380 -644.91841 282.82677 DYNA PROP> 22.24246 -409.63756 241.56985 1.75706 164.70672 DYNA INTERN> 92.83577 114.54038 0.00000 31.98486 33.81383 DYNA EXTERN> -160.91492 -487.15944 0.00000 -270.01888 0.00000 DYNA PRESS> 0.00000 -109.80448 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 -412.69395 254.61454 -667.30849 308.37031 DYNA PROP> 20.81706 -409.75711 261.63592 2.93684 -262.90494 DYNA INTERN> 79.93156 111.88447 0.00000 26.61713 33.65295 DYNA EXTERN> -154.91323 -492.69001 0.00000 -271.79136 0.00000 DYNA PRESS> 0.00000 175.26996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.15649 242.55910 -654.71560 293.76966 AVER PROP> 21.53238 -409.67887 249.99287 2.47763 246.16098 AVER INTERN> 83.24569 110.00892 0.00000 32.95096 35.59836 AVER EXTERN> -160.37104 -484.29556 0.00000 -271.85292 0.00000 AVER PRESS> 0.00000 -164.10732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 714.00000 0.43177 8.77909 9.07053 10.63259 FLUC PROP> 0.64746 0.09331 8.50015 0.46207 255.69584 FLUC INTERN> 6.51473 7.44359 0.00000 3.58149 3.77180 FLUC EXTERN> 6.41615 6.05350 0.00000 2.04623 0.00000 FLUC PRESS> 0.00000 170.46389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.25607335E-05 6.25607335E-05 E AT STEP 0 : -409.71018 -409.71018 CORR. COEFFICIENT : 0.19355316 0.19355316 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.69395 254.61454 -667.30849 308.37031 DYNA PROP> 20.81706 -411.65498 261.63592 1.03897 -262.90494 DYNA INTERN> 79.93156 111.88447 0.00000 26.61713 33.65295 DYNA EXTERN> -154.91323 -492.69001 0.00000 -271.79136 0.00000 DYNA PRESS> 0.00000 175.26996 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 -411.75314 230.20282 -641.95596 278.80464 DYNA PROP> 22.48347 -409.83331 238.42026 1.91983 713.94493 DYNA INTERN> 88.64230 110.58842 0.00000 26.08071 39.41459 DYNA EXTERN> -153.66166 -477.58775 0.00000 -275.43257 0.00000 DYNA PRESS> 0.00000 -475.96328 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 -412.31643 248.69852 -661.01495 301.20527 DYNA PROP> 21.43855 -409.81855 256.20416 2.49788 168.63469 DYNA INTERN> 82.93442 107.07091 0.00000 31.29367 33.64070 DYNA EXTERN> -155.05031 -485.60396 0.00000 -275.30039 0.00000 DYNA PRESS> 0.00000 -112.42313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.31643 248.69852 -661.01495 301.20527 DYNA PROP> 21.43855 -411.88914 256.20416 0.42729 168.63469 DYNA INTERN> 82.93442 107.07091 0.00000 31.29367 33.64070 DYNA EXTERN> -155.05031 -485.60396 0.00000 -275.30039 0.00000 DYNA PRESS> 0.00000 -112.42313 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 -412.25911 238.56828 -650.82739 288.93627 DYNA PROP> 21.35427 -409.81801 246.11414 2.44110 110.47815 DYNA INTERN> 76.65687 112.09181 0.00000 32.33895 38.10595 DYNA EXTERN> -155.99942 -476.56638 0.00000 -277.45518 0.00000 DYNA PRESS> 0.00000 -73.65210 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 -412.86949 245.63777 -658.50726 297.49831 DYNA PROP> 21.02266 -409.76721 252.64321 3.10229 198.36761 DYNA INTERN> 80.45298 105.77057 0.00000 29.97674 30.16425 DYNA EXTERN> -146.06549 -487.04540 0.00000 -271.76091 0.00000 DYNA PRESS> 0.00000 -132.24508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.86949 245.63777 -658.50726 297.49831 DYNA PROP> 21.02266 -411.41721 252.64321 1.45228 198.36761 DYNA INTERN> 80.45298 105.77057 0.00000 29.97674 30.16425 DYNA EXTERN> -146.06549 -487.04540 0.00000 -271.76091 0.00000 DYNA PRESS> 0.00000 -132.24508 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 -412.70690 234.25296 -646.95986 283.70987 DYNA PROP> 20.81957 -409.67402 241.40762 3.03287 140.65632 DYNA INTERN> 74.83781 117.89289 0.00000 34.06102 38.24210 DYNA EXTERN> -163.39139 -473.96875 0.00000 -274.63354 0.00000 DYNA PRESS> 0.00000 -93.77088 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 -412.07642 237.73841 -649.81483 287.93119 DYNA PROP> 21.73268 -409.66891 245.33342 2.40751 -78.58726 DYNA INTERN> 83.69243 108.38508 0.00000 33.41561 35.90834 DYNA EXTERN> -150.15412 -487.96617 0.00000 -273.09598 0.00000 DYNA PRESS> 0.00000 52.39151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.07642 237.73841 -649.81483 287.93119 DYNA PROP> 21.73268 -408.60838 245.33342 3.46803 -78.58726 DYNA INTERN> 83.69243 108.38508 0.00000 33.41561 35.90834 DYNA EXTERN> -150.15412 -487.96617 0.00000 -273.09598 0.00000 DYNA PRESS> 0.00000 52.39151 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 -412.14745 239.42441 -651.57186 289.97315 DYNA PROP> 21.54036 -409.60006 247.06499 2.54738 391.58684 DYNA INTERN> 83.87677 104.08228 0.00000 34.21938 38.61243 DYNA EXTERN> -160.80850 -478.46576 0.00000 -273.08845 0.00000 DYNA PRESS> 0.00000 -261.05789 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 -411.36519 233.48716 -644.85235 282.78240 DYNA PROP> 23.26336 -409.73428 241.96593 1.63091 156.74935 DYNA INTERN> 86.01541 121.26314 0.00000 34.36238 31.18347 DYNA EXTERN> -155.03296 -491.39196 0.00000 -271.25182 0.00000 DYNA PRESS> 0.00000 -104.49957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.36519 233.48716 -644.85235 282.78240 DYNA PROP> 23.26336 -408.96813 241.96593 2.39706 156.74935 DYNA INTERN> 86.01541 121.26314 0.00000 34.36238 31.18347 DYNA EXTERN> -155.03296 -491.39196 0.00000 -271.25182 0.00000 DYNA PRESS> 0.00000 -104.49957 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 -412.23118 237.05722 -649.28840 287.10619 DYNA PROP> 22.16383 -409.77179 244.71103 2.45939 -22.75358 DYNA INTERN> 82.76702 108.40069 0.00000 37.32633 33.31624 DYNA EXTERN> -159.23211 -477.19249 0.00000 -274.67407 0.00000 DYNA PRESS> 0.00000 15.16905 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 -412.77738 248.68605 -661.46343 301.19016 DYNA PROP> 21.25758 -409.73462 255.64103 3.04276 315.94240 DYNA INTERN> 79.42357 105.62584 0.00000 38.33335 30.95289 DYNA EXTERN> -153.11515 -491.90956 0.00000 -270.77437 0.00000 DYNA PRESS> 0.00000 -210.62827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.27381 242.52692 -654.80073 293.73068 AVER PROP> 21.77074 -409.76387 250.05516 2.50994 257.55892 AVER INTERN> 84.67329 108.24886 0.00000 31.80106 34.98771 AVER EXTERN> -157.03543 -483.51269 0.00000 -273.96353 0.00000 AVER PRESS> 0.00000 -171.70594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 716.00000 0.46725 8.51055 8.83616 10.30735 FLUC PROP> 0.76297 0.08707 8.19384 0.50601 275.52152 FLUC INTERN> 7.28268 6.82137 0.00000 3.75600 4.14400 FLUC EXTERN> 6.17867 6.21236 0.00000 2.06194 0.00000 FLUC PRESS> 0.00000 183.68101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.26979639E-05 8.26979639E-05 E AT STEP 0 : -409.80526 -409.80526 CORR. COEFFICIENT : 0.27419283 0.27419283 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.77738 248.68605 -661.46343 301.19016 DYNA PROP> 21.25758 -410.32466 255.64103 2.45272 315.94240 DYNA INTERN> 79.42357 105.62584 0.00000 38.33335 30.95289 DYNA EXTERN> -153.11515 -491.90956 0.00000 -270.77437 0.00000 DYNA PRESS> 0.00000 -210.62827 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 -411.83060 229.44083 -641.27143 277.88177 DYNA PROP> 22.20448 -409.79007 237.28904 2.04053 227.61303 DYNA INTERN> 81.81693 110.22157 0.00000 38.23176 42.46031 DYNA EXTERN> -156.44838 -488.08369 0.00000 -269.46993 0.00000 DYNA PRESS> 0.00000 -151.74202 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 -412.12663 249.62235 -661.74898 302.32414 DYNA PROP> 21.43484 -409.61878 257.00263 2.50786 273.99953 DYNA INTERN> 82.12067 106.73992 0.00000 36.39614 37.54601 DYNA EXTERN> -168.60474 -488.58493 0.00000 -267.36205 0.00000 DYNA PRESS> 0.00000 -182.66635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.12663 249.62235 -661.74898 302.32414 DYNA PROP> 21.43484 -412.47626 257.00263 -0.34963 273.99953 DYNA INTERN> 82.12067 106.73992 0.00000 36.39614 37.54601 DYNA EXTERN> -168.60474 -488.58493 0.00000 -267.36205 0.00000 DYNA PRESS> 0.00000 -182.66635 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 -411.74391 234.12435 -645.86827 283.55411 DYNA PROP> 22.73633 -409.61904 242.02402 2.12488 241.58606 DYNA INTERN> 99.84105 110.21398 0.00000 30.12908 36.20311 DYNA EXTERN> -167.50441 -489.84169 0.00000 -264.90939 0.00000 DYNA PRESS> 0.00000 -161.05737 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 -412.75400 261.33609 -674.09008 316.51095 DYNA PROP> 20.80234 -409.49922 268.25752 3.25477 -102.13536 DYNA INTERN> 70.92678 107.86957 0.00000 35.16686 34.79263 DYNA EXTERN> -164.83663 -490.24330 0.00000 -267.76599 0.00000 DYNA PRESS> 0.00000 68.09024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.75400 261.33609 -674.09008 316.51095 DYNA PROP> 20.80234 -410.58726 268.25752 2.16673 -102.13536 DYNA INTERN> 70.92678 107.86957 0.00000 35.16686 34.79263 DYNA EXTERN> -164.83663 -490.24330 0.00000 -267.76599 0.00000 DYNA PRESS> 0.00000 68.09024 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 -412.20000 243.19318 -655.39318 294.53761 DYNA PROP> 21.26268 -409.70575 250.86741 2.49425 442.67553 DYNA INTERN> 78.61663 119.28788 0.00000 33.74853 30.76380 DYNA EXTERN> -163.12163 -484.28731 0.00000 -270.40109 0.00000 DYNA PRESS> 0.00000 -295.11702 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 -411.97912 235.05865 -647.03777 284.68566 DYNA PROP> 22.12164 -409.61934 242.79117 2.35978 388.07845 DYNA INTERN> 87.38190 98.18909 0.00000 31.13376 39.40635 DYNA EXTERN> -144.61887 -487.08594 0.00000 -271.44406 0.00000 DYNA PRESS> 0.00000 -258.71896 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> 358600 717.20000 -411.97912 235.05865 -647.03777 284.68566 DYNA PROP> 22.12164 -407.33640 242.79117 4.64272 388.07845 DYNA INTERN> 87.38190 98.18909 0.00000 31.13376 39.40635 DYNA EXTERN> -144.61887 -487.08594 0.00000 -271.44406 0.00000 DYNA PRESS> 0.00000 -258.71896 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 -412.87953 247.32941 -660.20894 299.54710 DYNA PROP> 21.61222 -409.66271 254.44373 3.21682 581.45159 DYNA INTERN> 86.84531 101.93217 0.00000 41.19139 39.82917 DYNA EXTERN> -159.44370 -495.55806 0.00000 -275.00521 0.00000 DYNA PRESS> 0.00000 -387.63440 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 -412.13367 245.93835 -658.07202 297.86236 DYNA PROP> 22.14471 -409.84069 253.91606 2.29298 26.78889 DYNA INTERN> 81.79444 118.16174 0.00000 30.71177 30.23206 DYNA EXTERN> -158.32536 -486.43070 0.00000 -274.21598 0.00000 DYNA PRESS> 0.00000 -17.85926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.13367 245.93835 -658.07202 297.86236 DYNA PROP> 22.14471 -409.41662 253.91606 2.71705 26.78889 DYNA INTERN> 81.79444 118.16174 0.00000 30.71177 30.23206 DYNA EXTERN> -158.32536 -486.43070 0.00000 -274.21598 0.00000 DYNA PRESS> 0.00000 -17.85926 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 -411.95060 239.63016 -651.58077 290.22235 DYNA PROP> 22.29429 -409.80693 247.62395 2.14367 534.64980 DYNA INTERN> 90.11022 107.53372 0.00000 42.73825 34.24114 DYNA EXTERN> -178.40477 -474.89842 0.00000 -272.90090 0.00000 DYNA PRESS> 0.00000 -356.43320 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 -412.16148 248.98465 -661.14614 301.55181 DYNA PROP> 21.94579 -409.61102 256.54720 2.55046 -35.44670 DYNA INTERN> 86.09126 101.01434 0.00000 33.11689 31.42928 DYNA EXTERN> -165.06763 -478.16022 0.00000 -269.57006 0.00000 DYNA PRESS> 0.00000 23.63113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.21046 242.19887 -654.40933 293.33337 AVER PROP> 21.85994 -409.68097 249.78923 2.52949 240.59390 AVER INTERN> 83.65173 107.55245 0.00000 36.80882 36.57433 AVER EXTERN> -161.18072 -487.63912 0.00000 -270.17682 0.00000 AVER PRESS> 0.00000 -160.39593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 718.00000 0.42454 8.58890 8.85825 10.40224 FLUC PROP> 0.65481 0.09737 8.30796 0.45190 274.88202 FLUC INTERN> 6.39686 7.21554 0.00000 5.12463 3.83282 FLUC EXTERN> 6.99394 5.62647 0.00000 2.98447 0.00000 FLUC PRESS> 0.00000 183.25468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.97842127E-05 -6.97842127E-05 E AT STEP 0 : -409.64604 -409.64604 CORR. COEFFICIENT : -0.20688176 -0.20688176 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16148 248.98465 -661.14614 301.55181 DYNA PROP> 21.94579 -410.16097 256.54720 2.00051 -35.44670 DYNA INTERN> 86.09126 101.01434 0.00000 33.11689 31.42928 DYNA EXTERN> -165.06763 -478.16022 0.00000 -269.57006 0.00000 DYNA PRESS> 0.00000 23.63113 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 -411.46718 229.10836 -640.57553 277.47911 DYNA PROP> 22.96234 -409.75351 237.37057 1.71367 153.28256 DYNA INTERN> 98.96703 116.74433 0.00000 27.95783 31.37953 DYNA EXTERN> -161.81865 -480.46846 0.00000 -273.33714 0.00000 DYNA PRESS> 0.00000 -102.18838 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 -411.87243 243.57492 -655.44736 294.99994 DYNA PROP> 22.34647 -409.82095 251.49197 2.05148 469.53173 DYNA INTERN> 85.39610 110.61797 0.00000 36.92500 34.59946 DYNA EXTERN> -170.12945 -484.12659 0.00000 -268.72985 0.00000 DYNA PRESS> 0.00000 -313.02115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.87243 243.57492 -655.44736 294.99994 DYNA PROP> 22.34647 -409.44684 251.49197 2.42559 469.53173 DYNA INTERN> 85.39610 110.61797 0.00000 36.92500 34.59946 DYNA EXTERN> -170.12945 -484.12659 0.00000 -268.72985 0.00000 DYNA PRESS> 0.00000 -313.02115 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 -411.98840 253.97131 -665.95970 307.59127 DYNA PROP> 21.78094 -409.48247 261.22389 2.50593 328.66460 DYNA INTERN> 82.74000 102.58679 0.00000 29.96539 31.80279 DYNA EXTERN> -164.65055 -482.61555 0.00000 -265.78856 0.00000 DYNA PRESS> 0.00000 -219.10973 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 -412.08321 240.57907 -652.66227 291.37158 DYNA PROP> 21.34465 -409.44130 247.75450 2.64191 563.09952 DYNA INTERN> 87.06456 107.65059 0.00000 33.39980 36.98005 DYNA EXTERN> -167.38202 -480.17258 0.00000 -270.20268 0.00000 DYNA PRESS> 0.00000 -375.39968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.08321 240.57907 -652.66227 291.37158 DYNA PROP> 21.34465 -408.71884 247.75450 3.36437 563.09952 DYNA INTERN> 87.06456 107.65059 0.00000 33.39980 36.98005 DYNA EXTERN> -167.38202 -480.17258 0.00000 -270.20268 0.00000 DYNA PRESS> 0.00000 -375.39968 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 -411.85125 233.16131 -645.01256 282.38775 DYNA PROP> 21.98527 -409.54152 240.70361 2.30972 448.56730 DYNA INTERN> 89.57044 104.26321 0.00000 36.03487 29.51926 DYNA EXTERN> -164.70607 -471.42334 0.00000 -268.27093 0.00000 DYNA PRESS> 0.00000 -299.04487 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 -411.16524 244.09119 -655.25643 295.62521 DYNA PROP> 22.56272 -409.61920 252.43513 1.54604 -378.00564 DYNA INTERN> 82.31957 122.41452 0.00000 26.69949 31.19888 DYNA EXTERN> -164.86439 -481.30937 0.00000 -271.71514 0.00000 DYNA PRESS> 0.00000 252.00376 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> 359600 719.20000 -411.16524 244.09119 -655.25643 295.62521 DYNA PROP> 22.56272 -410.04277 252.43513 1.12247 -378.00564 DYNA INTERN> 82.31957 122.41452 0.00000 26.69949 31.19888 DYNA EXTERN> -164.86439 -481.30937 0.00000 -271.71514 0.00000 DYNA PRESS> 0.00000 252.00376 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 -412.60982 256.43953 -669.04935 310.58061 DYNA PROP> 20.30981 -409.58663 263.31638 3.02319 358.71115 DYNA INTERN> 79.18436 105.05106 0.00000 33.57219 35.16289 DYNA EXTERN> -159.56831 -490.95311 0.00000 -271.49844 0.00000 DYNA PRESS> 0.00000 -239.14077 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 -411.77307 233.36447 -645.13754 282.63380 DYNA PROP> 21.72949 -409.55182 240.86148 2.22124 140.40757 DYNA INTERN> 89.38749 102.67790 0.00000 34.23077 31.48661 DYNA EXTERN> -151.45549 -479.24718 0.00000 -272.21764 0.00000 DYNA PRESS> 0.00000 -93.60504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.77307 233.36447 -645.13754 282.63380 DYNA PROP> 21.72949 -408.55713 240.86148 3.21593 140.40757 DYNA INTERN> 89.38749 102.67790 0.00000 34.23077 31.48661 DYNA EXTERN> -151.45549 -479.24718 0.00000 -272.21764 0.00000 DYNA PRESS> 0.00000 -93.60504 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 -412.43266 241.65649 -654.08915 292.67648 DYNA PROP> 20.77874 -409.63125 248.55223 2.80140 498.13700 DYNA INTERN> 80.02191 105.56336 0.00000 27.53336 39.26005 DYNA EXTERN> -157.43930 -476.01094 0.00000 -273.01758 0.00000 DYNA PRESS> 0.00000 -332.09133 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 -411.89359 243.36578 -655.25937 294.74665 DYNA PROP> 22.07414 -409.77633 251.07604 2.11726 -100.46351 DYNA INTERN> 77.31900 123.09643 0.00000 32.40728 33.63218 DYNA EXTERN> -156.76915 -490.55738 0.00000 -274.38773 0.00000 DYNA PRESS> 0.00000 66.97567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.07446 242.00890 -654.08336 293.10329 AVER PROP> 21.79408 -409.59506 249.44930 2.47940 243.41877 AVER INTERN> 84.86654 107.55421 0.00000 32.79461 34.06049 AVER EXTERN> -161.68867 -480.69831 0.00000 -270.97223 0.00000 AVER PRESS> 0.00000 -162.27918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 720.00000 0.40601 9.23798 9.49294 11.18836 FLUC PROP> 0.61313 0.11847 9.02022 0.42466 268.01349 FLUC INTERN> 6.25582 7.03452 0.00000 3.21027 3.74468 FLUC EXTERN> 6.98459 7.38728 0.00000 2.57082 0.00000 FLUC PRESS> 0.00000 178.67566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.29104677E-05 4.29104677E-05 E AT STEP 0 : -409.61654 -409.61654 CORR. COEFFICIENT : 0.10455772 0.10455772 VELOCITIES HAVE BEEN SCALED - 1.03619 OLD TEMPERATURE - 294.7466 NEW TEMPERATURE - 316.4672 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9703773 VELOCITY : 1.67144555E-14 -1.55442849E-15 -8.90329289E-03 ANGULAR MOMENTUM : 79.234630 -99.229543 -3.17441311E-10 KINETIC ENERGY : 0.13940044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.11160 261.14777 -655.25937 316.28288 DYNA PROP> 22.07414 -391.54116 268.86190 2.57044 -98.40678 DYNA INTERN> 77.31900 123.09643 0.00000 32.40728 33.63218 DYNA EXTERN> -156.76915 -490.55738 0.00000 -274.38773 0.00000 DYNA PRESS> 0.00000 65.60452 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 -393.74821 247.50545 -641.25366 299.76030 DYNA PROP> 22.72471 -391.68120 255.54560 2.06701 707.91159 DYNA INTERN> 92.11851 114.82466 0.00000 28.99764 36.01123 DYNA EXTERN> -166.76257 -469.82768 0.00000 -276.61546 0.00000 DYNA PRESS> 0.00000 -471.94106 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 -394.00829 241.03573 -635.04402 291.92466 DYNA PROP> 22.11021 -391.58381 248.64892 2.42448 164.81676 DYNA INTERN> 83.65205 117.76949 0.00000 34.40028 39.42285 DYNA EXTERN> -160.79145 -476.22083 0.00000 -273.27640 0.00000 DYNA PRESS> 0.00000 -109.87784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98872 OLD TEMPERATURE - 291.9247 NEW TEMPERATURE - 285.3739 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9665777 VELOCITY : -3.63089293E-15 -4.11744888E-15 1.03246310E-03 ANGULAR MOMENTUM : -57.321301 -37.574386 1.31787198E-10 KINETIC ENERGY : 1.87461412E-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> 360200 720.40000 -399.42363 235.62038 -635.04402 285.36599 DYNA PROP> 22.11021 -396.88708 243.23213 2.53656 164.12786 DYNA INTERN> 83.65205 117.76949 0.00000 34.40028 39.42285 DYNA EXTERN> -160.79145 -476.22083 0.00000 -273.27640 0.00000 DYNA PRESS> 0.00000 -109.41857 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 -399.92644 243.55593 -643.48237 294.97694 DYNA PROP> 21.58204 -397.08588 250.78435 2.84057 496.67602 DYNA INTERN> 89.35295 114.01201 0.00000 44.03083 27.41569 DYNA EXTERN> -165.86157 -479.98739 0.00000 -272.44490 0.00000 DYNA PRESS> 0.00000 -331.11735 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 -399.83704 263.72370 -663.56074 319.40265 DYNA PROP> 21.59827 -396.88085 270.79843 2.95619 -131.28253 DYNA INTERN> 82.06053 106.50738 0.00000 31.40389 28.88642 DYNA EXTERN> -166.05703 -476.60103 0.00000 -269.76089 0.00000 DYNA PRESS> 0.00000 87.52169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.83704 263.72370 -663.56074 319.40265 DYNA PROP> 21.59827 -397.19411 270.79843 2.64293 -131.28253 DYNA INTERN> 82.06053 106.50738 0.00000 31.40389 28.88642 DYNA EXTERN> -166.05703 -476.60103 0.00000 -269.76089 0.00000 DYNA PRESS> 0.00000 87.52169 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 -399.27770 251.01724 -650.29494 304.01353 DYNA PROP> 22.27263 -396.78560 258.56424 2.49209 69.57759 DYNA INTERN> 82.95001 108.48653 0.00000 24.53604 40.18892 DYNA EXTERN> -143.96483 -495.69028 0.00000 -266.80133 0.00000 DYNA PRESS> 0.00000 -46.38506 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 -399.25743 250.33229 -649.58972 303.18396 DYNA PROP> 22.57254 -397.02235 258.01671 2.23508 79.17811 DYNA INTERN> 81.34007 115.29720 0.00000 35.06732 35.78486 DYNA EXTERN> -151.65643 -494.99839 0.00000 -270.42435 0.00000 DYNA PRESS> 0.00000 -52.78540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98858 OLD TEMPERATURE - 303.1840 NEW TEMPERATURE - 296.2995 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9177213 VELOCITY : 8.87423238E-15 1.11525920E-14 6.66324279E-03 ANGULAR MOMENTUM : -79.948868 178.70887 1.01724105E-10 KINETIC ENERGY : 7.80789716E-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> 360600 721.20000 -405.05347 244.53624 -649.58972 296.16423 DYNA PROP> 22.57254 -402.49118 252.21900 2.56229 78.47906 DYNA INTERN> 81.34007 115.29720 0.00000 35.06732 35.78486 DYNA EXTERN> -151.65643 -494.99839 0.00000 -270.42435 0.00000 DYNA PRESS> 0.00000 -52.31937 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 -405.20681 236.77528 -641.98209 286.76472 DYNA PROP> 22.22276 -403.07368 244.39682 2.13313 74.31995 DYNA INTERN> 80.88435 123.10207 0.00000 31.38550 34.54877 DYNA EXTERN> -147.31473 -488.80479 0.00000 -275.78325 0.00000 DYNA PRESS> 0.00000 -49.54663 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 -406.01873 260.42739 -666.44611 315.41040 DYNA PROP> 21.08086 -403.05364 267.48811 2.96509 645.98131 DYNA INTERN> 85.30204 103.19561 0.00000 22.97036 34.19366 DYNA EXTERN> -158.08236 -478.37583 0.00000 -275.64958 0.00000 DYNA PRESS> 0.00000 -430.65421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.01873 260.42739 -666.44611 315.41040 DYNA PROP> 21.08086 -402.06615 267.48811 3.95258 645.98131 DYNA INTERN> 85.30204 103.19561 0.00000 22.97036 34.19366 DYNA EXTERN> -158.08236 -478.37583 0.00000 -275.64958 0.00000 DYNA PRESS> 0.00000 -430.65421 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 -405.34734 235.32128 -640.66862 285.00374 DYNA PROP> 21.98140 -403.22167 243.01726 2.12567 366.86537 DYNA INTERN> 82.84364 109.99877 0.00000 30.01081 48.21079 DYNA EXTERN> -163.96358 -469.86033 0.00000 -277.90872 0.00000 DYNA PRESS> 0.00000 -244.57691 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 -405.13447 239.08016 -644.21463 289.55622 DYNA PROP> 22.67996 -403.15464 247.00781 1.97983 594.65492 DYNA INTERN> 97.25439 107.13295 0.00000 33.16971 34.07519 DYNA EXTERN> -163.02760 -475.09033 0.00000 -277.72895 0.00000 DYNA PRESS> 0.00000 -396.43661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.82086 246.81566 -647.63652 298.92489 AVER PROP> 21.84817 -398.32389 254.30467 2.49697 260.82417 AVER INTERN> 85.13608 107.90567 0.00000 33.24117 35.78353 AVER EXTERN> -156.95341 -479.55565 0.00000 -273.19391 0.00000 AVER PRESS> 0.00000 -173.88278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 722.00000 4.31501 9.26285 9.17356 11.21848 FLUC PROP> 0.67457 4.32241 9.04380 0.43876 249.14023 FLUC INTERN> 6.73391 7.50642 0.00000 5.29398 4.18180 FLUC EXTERN> 6.91536 7.92028 0.00000 3.19721 0.00000 FLUC PRESS> 0.00000 166.09349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.38805640E-02 -1.38805640E-02 E AT STEP 0 : -391.37666 -391.37666 CORR. COEFFICIENT : -0.92702161 -0.92702161 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13447 239.08016 -644.21463 289.55622 DYNA PROP> 22.67996 -402.57009 247.00781 2.56438 594.65492 DYNA INTERN> 97.25439 107.13295 0.00000 33.16971 34.07519 DYNA EXTERN> -163.02760 -475.09033 0.00000 -277.72895 0.00000 DYNA PRESS> 0.00000 -396.43661 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 -405.56004 236.40713 -641.96717 286.31884 DYNA PROP> 21.76615 -403.17410 244.04716 2.38595 388.70741 DYNA INTERN> 81.75082 113.75858 0.00000 31.37549 37.17325 DYNA EXTERN> -153.41034 -481.47917 0.00000 -271.13580 0.00000 DYNA PRESS> 0.00000 -259.13827 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 -405.35270 250.62204 -655.97473 303.53489 DYNA PROP> 22.16172 -403.00611 258.18458 2.34659 191.18153 DYNA INTERN> 88.96132 102.33662 0.00000 28.94051 34.69372 DYNA EXTERN> -155.75268 -482.06631 0.00000 -273.08792 0.00000 DYNA PRESS> 0.00000 -127.45436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.35270 250.62204 -655.97473 303.53489 DYNA PROP> 22.16172 -402.35798 258.18458 2.99472 191.18153 DYNA INTERN> 88.96132 102.33662 0.00000 28.94051 34.69372 DYNA EXTERN> -155.75268 -482.06631 0.00000 -273.08792 0.00000 DYNA PRESS> 0.00000 -127.45436 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 -404.89677 244.11458 -649.01134 295.65353 DYNA PROP> 22.40966 -402.90799 252.01771 1.98877 -289.73711 DYNA INTERN> 88.53352 100.92290 0.00000 33.77654 45.87335 DYNA EXTERN> -155.67393 -492.06129 0.00000 -270.38242 0.00000 DYNA PRESS> 0.00000 193.15807 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 -404.97968 241.19759 -646.17726 292.12069 DYNA PROP> 21.26427 -402.78105 248.78668 2.19863 304.72905 DYNA INTERN> 82.56519 104.04110 0.00000 32.53685 51.98618 DYNA EXTERN> -161.37132 -485.03154 0.00000 -270.90374 0.00000 DYNA PRESS> 0.00000 -203.15270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97968 241.19759 -646.17726 292.12069 DYNA PROP> 21.26427 -402.18437 248.78668 2.79530 304.72905 DYNA INTERN> 82.56519 104.04110 0.00000 32.53685 51.98618 DYNA EXTERN> -161.37132 -485.03154 0.00000 -270.90374 0.00000 DYNA PRESS> 0.00000 -203.15270 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 -405.35337 253.68439 -659.03776 307.24379 DYNA PROP> 21.25609 -402.81304 260.99228 2.54033 -475.00924 DYNA INTERN> 69.27313 107.78502 0.00000 35.71930 39.07326 DYNA EXTERN> -156.65124 -482.07515 0.00000 -272.16207 0.00000 DYNA PRESS> 0.00000 316.67283 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 -405.06010 247.21688 -652.27698 299.41081 DYNA PROP> 21.94963 -402.68765 254.71402 2.37245 400.94064 DYNA INTERN> 80.30433 107.36071 0.00000 35.05227 43.36271 DYNA EXTERN> -163.05297 -484.69637 0.00000 -270.60767 0.00000 DYNA PRESS> 0.00000 -267.29376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06010 247.21688 -652.27698 299.41081 DYNA PROP> 21.94963 -404.43689 254.71402 0.62322 400.94064 DYNA INTERN> 80.30433 107.36071 0.00000 35.05227 43.36271 DYNA EXTERN> -163.05297 -484.69637 0.00000 -270.60767 0.00000 DYNA PRESS> 0.00000 -267.29376 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 -405.24340 243.55093 -648.79433 294.97089 DYNA PROP> 22.00132 -402.86737 251.03522 2.37603 226.29379 DYNA INTERN> 88.33106 101.96196 0.00000 32.15685 35.79515 DYNA EXTERN> -164.88313 -470.79904 0.00000 -271.35718 0.00000 DYNA PRESS> 0.00000 -150.86253 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 -404.79226 245.04901 -649.84127 296.78525 DYNA PROP> 22.75181 -402.97158 252.98266 1.82069 483.95643 DYNA INTERN> 98.69098 106.25956 0.00000 34.23290 37.13634 DYNA EXTERN> -167.83258 -487.28134 0.00000 -271.04713 0.00000 DYNA PRESS> 0.00000 -322.63762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79226 245.04901 -649.84127 296.78525 DYNA PROP> 22.75181 -402.46529 252.98266 2.32697 483.95643 DYNA INTERN> 98.69098 106.25956 0.00000 34.23290 37.13634 DYNA EXTERN> -167.83258 -487.28134 0.00000 -271.04713 0.00000 DYNA PRESS> 0.00000 -322.63762 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 -406.08039 261.06769 -667.14808 316.18589 DYNA PROP> 21.41308 -402.84176 267.90238 3.23863 672.38212 DYNA INTERN> 87.42288 92.69832 0.00000 33.99719 28.20333 DYNA EXTERN> -165.38591 -472.06045 0.00000 -272.02343 0.00000 DYNA PRESS> 0.00000 -448.25474 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 -405.12689 242.70541 -647.83230 293.94685 DYNA PROP> 22.76489 -402.91020 250.59838 2.21669 140.36074 DYNA INTERN> 80.43434 110.54594 0.00000 34.77792 41.77511 DYNA EXTERN> -159.15689 -483.76668 0.00000 -272.44203 0.00000 DYNA PRESS> 0.00000 -93.57382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.36448 246.34027 -651.70475 298.34912 AVER PROP> 21.73512 -402.89232 253.75648 2.47216 249.24425 AVER INTERN> 83.47048 106.47682 0.00000 33.31618 38.77089 AVER EXTERN> -160.35819 -481.57399 0.00000 -271.80694 0.00000 AVER PRESS> 0.00000 -166.16283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 724.00000 0.40689 8.21723 8.48501 9.95210 FLUC PROP> 0.61943 0.13841 7.96306 0.41412 290.67765 FLUC INTERN> 6.51283 6.84122 0.00000 3.74345 4.40171 FLUC EXTERN> 6.86070 6.32344 0.00000 2.37454 0.00000 FLUC PRESS> 0.00000 193.78510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.46273916E-04 2.46273916E-04 E AT STEP 0 : -403.01558 -403.01558 CORR. COEFFICIENT : 0.51365265 0.51365265 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12689 242.70541 -647.83230 293.94685 DYNA PROP> 22.76489 -402.31775 250.59838 2.80914 140.36074 DYNA INTERN> 80.43434 110.54594 0.00000 34.77792 41.77511 DYNA EXTERN> -159.15689 -483.76668 0.00000 -272.44203 0.00000 DYNA PRESS> 0.00000 -93.57382 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 -405.16577 233.51923 -638.68500 282.82124 DYNA PROP> 22.38782 -403.00450 241.54160 2.16127 440.68376 DYNA INTERN> 97.19374 110.27366 0.00000 31.07839 45.87305 DYNA EXTERN> -169.69249 -478.00677 0.00000 -275.40459 0.00000 DYNA PRESS> 0.00000 -293.78917 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 -405.08320 247.44590 -652.52910 299.68818 DYNA PROP> 23.55101 -402.93974 255.63074 2.14346 63.75822 DYNA INTERN> 93.55455 99.61613 0.00000 30.28284 38.96253 DYNA EXTERN> -158.70176 -482.85901 0.00000 -273.38437 0.00000 DYNA PRESS> 0.00000 -42.50548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08320 247.44590 -652.52910 299.68818 DYNA PROP> 23.55101 -400.15082 255.63074 4.93238 63.75822 DYNA INTERN> 93.55455 99.61613 0.00000 30.28284 38.96253 DYNA EXTERN> -158.70176 -482.85901 0.00000 -273.38437 0.00000 DYNA PRESS> 0.00000 -42.50548 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 -405.27496 237.15494 -642.42990 287.22454 DYNA PROP> 22.21400 -402.76200 244.75055 2.51297 -116.68248 DYNA INTERN> 84.83632 110.57281 0.00000 40.93239 30.03587 DYNA EXTERN> -150.16344 -488.10517 0.00000 -270.53868 0.00000 DYNA PRESS> 0.00000 77.78832 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 -405.34272 237.80264 -643.14536 288.00898 DYNA PROP> 22.50313 -402.79912 245.44947 2.54361 122.47345 DYNA INTERN> 80.72369 104.94863 0.00000 41.07261 38.11210 DYNA EXTERN> -148.07357 -488.68807 0.00000 -271.24075 0.00000 DYNA PRESS> 0.00000 -81.64897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34272 237.80264 -643.14536 288.00898 DYNA PROP> 22.50313 -403.47188 245.44947 1.87084 122.47345 DYNA INTERN> 80.72369 104.94863 0.00000 41.07261 38.11210 DYNA EXTERN> -148.07357 -488.68807 0.00000 -271.24075 0.00000 DYNA PRESS> 0.00000 -81.64897 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 -405.49521 247.23097 -652.72617 299.42787 DYNA PROP> 21.58946 -402.71257 254.67444 2.78264 14.87953 DYNA INTERN> 76.91492 112.87550 0.00000 35.23414 41.83562 DYNA EXTERN> -161.71354 -486.52948 0.00000 -271.34333 0.00000 DYNA PRESS> 0.00000 -9.91969 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 -405.36892 246.68546 -652.05437 298.76719 DYNA PROP> 21.69991 -402.76807 254.26006 2.60084 483.78100 DYNA INTERN> 86.49789 109.47803 0.00000 35.25332 31.11374 DYNA EXTERN> -154.99462 -490.77884 0.00000 -268.62389 0.00000 DYNA PRESS> 0.00000 -322.52066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.36892 246.68546 -652.05437 298.76719 DYNA PROP> 21.69991 -408.37137 254.26006 -3.00246 483.78100 DYNA INTERN> 86.49789 109.47803 0.00000 35.25332 31.11374 DYNA EXTERN> -154.99462 -490.77884 0.00000 -268.62389 0.00000 DYNA PRESS> 0.00000 -322.52066 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 -404.74105 240.67036 -645.41141 291.48215 DYNA PROP> 22.87562 -402.93282 248.92041 1.80823 123.94028 DYNA INTERN> 90.62464 111.82976 0.00000 35.10726 31.55372 DYNA EXTERN> -156.55052 -485.30815 0.00000 -272.66811 0.00000 DYNA PRESS> 0.00000 -82.62686 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 -405.31774 255.65095 -660.96869 309.62553 DYNA PROP> 21.34345 -402.80549 263.21587 2.51225 350.58333 DYNA INTERN> 79.91343 96.98581 0.00000 33.37553 38.79048 DYNA EXTERN> -157.98966 -477.97846 0.00000 -274.06582 0.00000 DYNA PRESS> 0.00000 -233.72222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.31774 255.65095 -660.96869 309.62553 DYNA PROP> 21.34345 -402.86513 263.21587 2.45260 350.58333 DYNA INTERN> 79.91343 96.98581 0.00000 33.37553 38.79048 DYNA EXTERN> -157.98966 -477.97846 0.00000 -274.06582 0.00000 DYNA PRESS> 0.00000 -233.72222 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 -405.01452 235.56398 -640.57850 285.29768 DYNA PROP> 22.43006 -402.83465 243.60489 2.17987 -14.88587 DYNA INTERN> 88.77472 108.51817 0.00000 34.15249 36.30597 DYNA EXTERN> -151.87211 -482.69331 0.00000 -273.76443 0.00000 DYNA PRESS> 0.00000 9.92391 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 -405.16551 244.12952 -649.29502 295.67163 DYNA PROP> 23.07801 -402.98786 252.17744 2.17765 702.37442 DYNA INTERN> 101.88014 92.72363 0.00000 33.39256 34.19240 DYNA EXTERN> -160.43594 -474.64051 0.00000 -276.40730 0.00000 DYNA PRESS> 0.00000 -468.24961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.37657 245.18381 -650.56038 296.94851 AVER PROP> 22.07560 -402.83164 252.82038 2.54493 248.32122 AVER INTERN> 84.76261 105.55354 0.00000 34.41445 37.30805 AVER EXTERN> -157.93414 -482.28399 0.00000 -272.38089 0.00000 AVER PRESS> 0.00000 -165.54748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 726.00000 0.44414 8.54530 8.84743 10.34944 FLUC PROP> 0.68393 0.09771 8.26184 0.47422 247.71577 FLUC INTERN> 6.05256 6.74199 0.00000 3.83275 4.44322 FLUC EXTERN> 7.26243 5.70518 0.00000 2.20484 0.00000 FLUC PRESS> 0.00000 165.14385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31510555E-04 1.31510555E-04 E AT STEP 0 : -402.89746 -402.89746 CORR. COEFFICIENT : 0.38853385 0.38853385 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16551 244.12952 -649.29502 295.67163 DYNA PROP> 23.07801 -403.97629 252.17744 1.18922 702.37442 DYNA INTERN> 101.88014 92.72363 0.00000 33.39256 34.19240 DYNA EXTERN> -160.43594 -474.64051 0.00000 -276.40730 0.00000 DYNA PRESS> 0.00000 -468.24961 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 -405.69036 246.95439 -652.64475 299.09291 DYNA PROP> 21.64530 -402.86769 254.37539 2.82267 -95.12661 DYNA INTERN> 80.84631 100.07874 0.00000 30.00801 33.17673 DYNA EXTERN> -144.35799 -474.36079 0.00000 -278.03575 0.00000 DYNA PRESS> 0.00000 63.41774 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 -404.91646 237.10264 -642.01910 287.16120 DYNA PROP> 22.41848 -402.77882 245.20207 2.13764 128.71979 DYNA INTERN> 89.65499 112.43781 0.00000 27.49862 32.91052 DYNA EXTERN> -149.11733 -480.58659 0.00000 -274.81713 0.00000 DYNA PRESS> 0.00000 -85.81319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.91646 237.10264 -642.01910 287.16120 DYNA PROP> 22.41848 -404.08640 245.20207 0.83006 128.71979 DYNA INTERN> 89.65499 112.43781 0.00000 27.49862 32.91052 DYNA EXTERN> -149.11733 -480.58659 0.00000 -274.81713 0.00000 DYNA PRESS> 0.00000 -85.81319 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 -405.10676 232.63029 -637.73704 281.74461 DYNA PROP> 22.28396 -402.73669 240.62085 2.37007 423.91925 DYNA INTERN> 86.89366 111.43033 0.00000 45.96902 32.27458 DYNA EXTERN> -172.79538 -470.12084 0.00000 -271.38840 0.00000 DYNA PRESS> 0.00000 -282.61283 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 -405.14964 245.05173 -650.20137 296.78854 DYNA PROP> 23.12263 -402.74660 253.21799 2.40304 403.58304 DYNA INTERN> 92.34494 99.25962 0.00000 30.87764 39.70239 DYNA EXTERN> -149.71879 -491.98433 0.00000 -270.68283 0.00000 DYNA PRESS> 0.00000 -269.05536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14964 245.05173 -650.20137 296.78854 DYNA PROP> 23.12263 -401.85487 253.21799 3.29477 403.58304 DYNA INTERN> 92.34494 99.25962 0.00000 30.87764 39.70239 DYNA EXTERN> -149.71879 -491.98433 0.00000 -270.68283 0.00000 DYNA PRESS> 0.00000 -269.05536 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 -405.46729 255.04234 -660.50963 308.88843 DYNA PROP> 21.81357 -402.71321 262.73746 2.75408 325.32890 DYNA INTERN> 80.39242 116.12366 0.00000 35.44646 25.84796 DYNA EXTERN> -152.22789 -495.13646 0.00000 -270.95578 0.00000 DYNA PRESS> 0.00000 -216.88594 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 -404.83030 245.73332 -650.56362 297.61404 DYNA PROP> 22.95128 -402.78500 254.13520 2.04530 63.18911 DYNA INTERN> 85.48381 112.87371 0.00000 32.75984 28.13246 DYNA EXTERN> -148.03742 -492.95460 0.00000 -268.82141 0.00000 DYNA PRESS> 0.00000 -42.12608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83030 245.73332 -650.56362 297.61404 DYNA PROP> 22.95128 -401.59658 254.13520 3.23372 63.18911 DYNA INTERN> 85.48381 112.87371 0.00000 32.75984 28.13246 DYNA EXTERN> -148.03742 -492.95460 0.00000 -268.82141 0.00000 DYNA PRESS> 0.00000 -42.12608 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 -404.28219 229.25468 -633.53687 277.65632 DYNA PROP> 23.07864 -402.81796 237.98782 1.46423 -173.15059 DYNA INTERN> 90.67265 121.78597 0.00000 37.42283 36.65906 DYNA EXTERN> -155.95212 -495.29828 0.00000 -268.82698 0.00000 DYNA PRESS> 0.00000 115.43373 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 -405.86733 243.83153 -649.69886 295.31073 DYNA PROP> 20.89160 -402.61054 250.81934 3.25679 184.68384 DYNA INTERN> 82.38385 114.43068 0.00000 34.24580 39.95907 DYNA EXTERN> -163.71665 -487.57630 0.00000 -269.42531 0.00000 DYNA PRESS> 0.00000 -123.12256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86733 243.83153 -649.69886 295.31073 DYNA PROP> 20.89160 -400.58992 250.81934 5.27741 184.68384 DYNA INTERN> 82.38385 114.43068 0.00000 34.24580 39.95907 DYNA EXTERN> -163.71665 -487.57630 0.00000 -269.42531 0.00000 DYNA PRESS> 0.00000 -123.12256 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 -405.01986 241.32849 -646.34834 292.27923 DYNA PROP> 22.75226 -402.70967 249.10565 2.31018 333.92619 DYNA INTERN> 95.47389 104.90124 0.00000 28.83234 32.77597 DYNA EXTERN> -149.21127 -487.70876 0.00000 -271.41175 0.00000 DYNA PRESS> 0.00000 -222.61746 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 -405.48154 243.59964 -649.08118 295.02988 DYNA PROP> 21.75157 -402.98004 251.18365 2.50150 646.87615 DYNA INTERN> 84.95627 112.65021 0.00000 38.20664 34.74426 DYNA EXTERN> -161.43533 -482.01465 0.00000 -276.18858 0.00000 DYNA PRESS> 0.00000 -431.25077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.32971 245.05520 -650.38490 296.79274 AVER PROP> 22.14090 -402.76093 252.76119 2.56877 251.65161 AVER INTERN> 85.99294 108.58564 0.00000 33.54535 35.36970 AVER EXTERN> -158.11037 -483.74613 0.00000 -272.02204 0.00000 AVER PRESS> 0.00000 -167.76774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 728.00000 0.49540 9.22798 9.55536 11.17625 FLUC PROP> 0.79090 0.09541 8.92893 0.53802 237.44173 FLUC INTERN> 6.75886 7.08489 0.00000 4.46000 3.69552 FLUC EXTERN> 6.39228 9.36729 0.00000 3.07310 0.00000 FLUC PRESS> 0.00000 158.29448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.77374108E-05 9.77374108E-05 E AT STEP 0 : -402.80985 -402.80985 CORR. COEFFICIENT : 0.29570202 0.29570202 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.48154 243.59964 -649.08118 295.02988 DYNA PROP> 21.75157 -404.90687 251.18365 0.57467 646.87615 DYNA INTERN> 84.95627 112.65021 0.00000 38.20664 34.74426 DYNA EXTERN> -161.43533 -482.01465 0.00000 -276.18858 0.00000 DYNA PRESS> 0.00000 -431.25077 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 -405.21177 246.06083 -651.27260 298.01069 DYNA PROP> 22.05126 -402.95413 253.73341 2.25763 38.76177 DYNA INTERN> 77.54312 111.12741 0.00000 32.75605 39.71923 DYNA EXTERN> -160.33850 -478.07701 0.00000 -274.00290 0.00000 DYNA PRESS> 0.00000 -25.84118 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 -405.93219 257.56932 -663.50151 311.94892 DYNA PROP> 21.30166 -402.82686 264.58403 3.10532 207.27666 DYNA INTERN> 81.10919 107.32325 0.00000 32.16663 31.94598 DYNA EXTERN> -159.24826 -482.62929 0.00000 -274.16902 0.00000 DYNA PRESS> 0.00000 -138.18444 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> 364200 728.40000 -405.93219 257.56932 -663.50151 311.94892 DYNA PROP> 21.30166 -403.07593 264.58403 2.85626 207.27666 DYNA INTERN> 81.10919 107.32325 0.00000 32.16663 31.94598 DYNA EXTERN> -159.24826 -482.62929 0.00000 -274.16902 0.00000 DYNA PRESS> 0.00000 -138.18444 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 -404.90170 233.14391 -638.04561 282.36668 DYNA PROP> 22.28196 -402.80378 240.97370 2.09791 -151.12841 DYNA INTERN> 86.45388 115.28086 0.00000 35.37909 39.68656 DYNA EXTERN> -158.74645 -483.33744 0.00000 -272.76211 0.00000 DYNA PRESS> 0.00000 100.75228 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 -405.45916 248.41305 -653.87221 300.85952 DYNA PROP> 21.30564 -402.57260 255.60308 2.88656 273.94229 DYNA INTERN> 86.75541 97.87895 0.00000 32.60246 41.38054 DYNA EXTERN> -155.54903 -485.80621 0.00000 -271.13434 0.00000 DYNA PRESS> 0.00000 -182.62819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.45916 248.41305 -653.87221 300.85952 DYNA PROP> 21.30564 -404.14248 255.60308 1.31668 273.94229 DYNA INTERN> 86.75541 97.87895 0.00000 32.60246 41.38054 DYNA EXTERN> -155.54903 -485.80621 0.00000 -271.13434 0.00000 DYNA PRESS> 0.00000 -182.62819 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 -404.50410 235.24916 -639.75326 284.91640 DYNA PROP> 22.74859 -402.58875 243.17938 1.91534 198.67330 DYNA INTERN> 92.14573 107.68768 0.00000 43.16604 34.34360 DYNA EXTERN> -155.83880 -487.51602 0.00000 -273.74150 0.00000 DYNA PRESS> 0.00000 -132.44887 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 -404.92155 236.24336 -641.16492 286.12050 DYNA PROP> 21.59007 -402.70572 243.57059 2.21584 196.77126 DYNA INTERN> 82.96988 117.76323 0.00000 35.77747 46.36793 DYNA EXTERN> -167.36338 -485.79157 0.00000 -270.88848 0.00000 DYNA PRESS> 0.00000 -131.18084 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> 364600 729.20000 -404.92155 236.24336 -641.16492 286.12050 DYNA PROP> 21.59007 -402.34204 243.57059 2.57952 196.77126 DYNA INTERN> 82.96988 117.76323 0.00000 35.77747 46.36793 DYNA EXTERN> -167.36338 -485.79157 0.00000 -270.88848 0.00000 DYNA PRESS> 0.00000 -131.18084 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 -405.50847 238.83013 -644.33860 289.25340 DYNA PROP> 21.00139 -402.70361 245.76706 2.80486 843.72066 DYNA INTERN> 76.34973 118.86592 0.00000 32.59042 39.67310 DYNA EXTERN> -164.38333 -474.30904 0.00000 -273.12539 0.00000 DYNA PRESS> 0.00000 -562.48044 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 -405.57239 248.30200 -653.87439 300.72503 DYNA PROP> 20.89743 -402.59223 255.10087 2.98016 564.55315 DYNA INTERN> 83.71568 106.43027 0.00000 31.76401 34.70999 DYNA EXTERN> -157.05024 -481.71218 0.00000 -271.73192 0.00000 DYNA PRESS> 0.00000 -376.36877 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> 364800 729.60000 -405.57239 248.30200 -653.87439 300.72503 DYNA PROP> 20.89743 -404.04467 255.10087 1.52772 564.55315 DYNA INTERN> 83.71568 106.43027 0.00000 31.76401 34.70999 DYNA EXTERN> -157.05024 -481.71218 0.00000 -271.73192 0.00000 DYNA PRESS> 0.00000 -376.36877 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 -404.89545 239.27664 -644.17208 289.79418 DYNA PROP> 21.41968 -402.68561 246.51154 2.20984 45.62046 DYNA INTERN> 81.80229 115.79394 0.00000 37.36883 31.26852 DYNA EXTERN> -166.82785 -469.17719 0.00000 -274.40063 0.00000 DYNA PRESS> 0.00000 -30.41364 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 -405.60060 253.95967 -659.56027 307.57718 DYNA PROP> 20.62018 -402.71523 260.42740 2.88537 -349.10030 DYNA INTERN> 72.74800 109.72073 0.00000 36.78929 29.37198 DYNA EXTERN> -158.92718 -475.31482 0.00000 -273.94826 0.00000 DYNA PRESS> 0.00000 232.73354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.18719 245.70532 -650.89251 297.58013 AVER PROP> 21.69823 -402.72983 253.07476 2.45736 254.41366 AVER INTERN> 84.74515 109.52540 0.00000 34.21275 35.54465 AVER EXTERN> -159.56753 -482.53188 0.00000 -272.82105 0.00000 AVER PRESS> 0.00000 -169.60911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 730.00000 0.36203 8.26309 8.49308 10.00764 FLUC PROP> 0.58025 0.12568 8.09290 0.36594 294.58050 FLUC INTERN> 6.01141 7.02656 0.00000 4.11002 4.28403 FLUC EXTERN> 7.08230 7.53642 0.00000 2.05647 0.00000 FLUC PRESS> 0.00000 196.38700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.06173805E-04 2.06173805E-04 E AT STEP 0 : -402.83302 -402.83302 CORR. COEFFICIENT : 0.47355482 0.47355482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.60060 253.95967 -659.56027 307.57718 DYNA PROP> 20.62018 -403.98466 260.42740 1.61594 -349.10030 DYNA INTERN> 72.74800 109.72073 0.00000 36.78929 29.37198 DYNA EXTERN> -158.92718 -475.31482 0.00000 -273.94826 0.00000 DYNA PRESS> 0.00000 232.73354 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 -405.18901 253.23922 -658.42824 306.70463 DYNA PROP> 21.14778 -402.74896 260.13190 2.44006 42.82523 DYNA INTERN> 81.61041 102.50108 0.00000 32.38840 36.78734 DYNA EXTERN> -150.97918 -488.73742 0.00000 -271.99886 0.00000 DYNA PRESS> 0.00000 -28.55015 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 -404.71147 241.22602 -645.93749 292.15512 DYNA PROP> 21.76618 -402.66453 248.74705 2.04694 224.90937 DYNA INTERN> 88.24595 99.81719 0.00000 36.95885 38.13217 DYNA EXTERN> -152.74075 -483.86739 0.00000 -272.48350 0.00000 DYNA PRESS> 0.00000 -149.93958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.71147 241.22602 -645.93749 292.15512 DYNA PROP> 21.76618 -402.24976 248.74705 2.46171 224.90937 DYNA INTERN> 88.24595 99.81719 0.00000 36.95885 38.13217 DYNA EXTERN> -152.74075 -483.86739 0.00000 -272.48350 0.00000 DYNA PRESS> 0.00000 -149.93958 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 -404.54330 227.55914 -632.10244 275.60281 DYNA PROP> 21.85863 -402.65033 234.98316 1.89297 -90.13093 DYNA INTERN> 91.16848 115.69638 0.00000 32.62848 29.25933 DYNA EXTERN> -156.90687 -470.27762 0.00000 -273.67062 0.00000 DYNA PRESS> 0.00000 60.08729 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 -404.87746 239.31386 -644.19132 289.83926 DYNA PROP> 21.34514 -402.58616 246.55065 2.29130 97.69544 DYNA INTERN> 85.82703 105.78613 0.00000 36.02236 36.19179 DYNA EXTERN> -155.56961 -484.35031 0.00000 -268.09870 0.00000 DYNA PRESS> 0.00000 -65.13030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87746 239.31386 -644.19132 289.83926 DYNA PROP> 21.34514 -402.14374 246.55065 2.73372 97.69544 DYNA INTERN> 85.82703 105.78613 0.00000 36.02236 36.19179 DYNA EXTERN> -155.56961 -484.35031 0.00000 -268.09870 0.00000 DYNA PRESS> 0.00000 -65.13030 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 -405.30042 251.45749 -656.75792 304.54673 DYNA PROP> 20.68799 -402.49576 258.24124 2.80467 436.67156 DYNA INTERN> 81.68380 104.26504 0.00000 29.19216 38.92493 DYNA EXTERN> -161.29465 -478.24420 0.00000 -271.28499 0.00000 DYNA PRESS> 0.00000 -291.11437 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 -404.97383 250.57879 -655.55261 303.48251 DYNA PROP> 21.76301 -402.64917 257.72475 2.32465 248.54619 DYNA INTERN> 83.52077 105.97899 0.00000 26.14794 40.27875 DYNA EXTERN> -141.63392 -503.30316 0.00000 -266.54198 0.00000 DYNA PRESS> 0.00000 -165.69746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97383 250.57879 -655.55261 303.48251 DYNA PROP> 21.76301 -403.04571 257.72475 1.92811 248.54619 DYNA INTERN> 83.52077 105.97899 0.00000 26.14794 40.27875 DYNA EXTERN> -141.63392 -503.30316 0.00000 -266.54198 0.00000 DYNA PRESS> 0.00000 -165.69746 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 -405.11637 252.11005 -657.22642 305.33706 DYNA PROP> 20.78131 -402.64793 259.04280 2.46844 141.64680 DYNA INTERN> 75.22508 109.10228 0.00000 30.64198 37.00542 DYNA EXTERN> -151.84373 -487.33702 0.00000 -270.02044 0.00000 DYNA PRESS> 0.00000 -94.43120 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 -404.88834 245.62411 -650.51245 297.48177 DYNA PROP> 20.85730 -402.57158 252.75622 2.31676 555.19110 DYNA INTERN> 84.08791 105.09791 0.00000 32.33071 41.07888 DYNA EXTERN> -158.95413 -480.53049 0.00000 -273.62325 0.00000 DYNA PRESS> 0.00000 -370.12740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88834 245.62411 -650.51245 297.48177 DYNA PROP> 20.85730 -400.33936 252.75622 4.54898 555.19110 DYNA INTERN> 84.08791 105.09791 0.00000 32.33071 41.07888 DYNA EXTERN> -158.95413 -480.53049 0.00000 -273.62325 0.00000 DYNA PRESS> 0.00000 -370.12740 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 -405.70496 247.41146 -653.11641 299.64647 DYNA PROP> 20.82071 -402.78431 254.06711 2.92064 -141.46999 DYNA INTERN> 81.05578 102.44528 0.00000 34.92639 31.82372 DYNA EXTERN> -147.51592 -483.87370 0.00000 -271.97796 0.00000 DYNA PRESS> 0.00000 94.31333 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 -404.97764 234.76320 -639.74084 284.32784 DYNA PROP> 21.55585 -402.81325 242.07812 2.16438 351.78327 DYNA INTERN> 81.33326 114.76854 0.00000 34.16085 39.81802 DYNA EXTERN> -154.60257 -481.13813 0.00000 -274.08080 0.00000 DYNA PRESS> 0.00000 -234.52218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.02018 243.68711 -648.70728 295.13581 AVER PROP> 21.18464 -402.65291 250.79164 2.36727 252.11589 AVER INTERN> 82.21270 109.69169 0.00000 33.86654 36.62388 AVER EXTERN> -157.95469 -481.07125 0.00000 -272.07616 0.00000 AVER PRESS> 0.00000 -168.07726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 732.00000 0.38098 8.70458 8.94605 10.54234 FLUC PROP> 0.63111 0.08641 8.47512 0.40387 256.35019 FLUC INTERN> 6.37012 7.01382 0.00000 3.41341 4.51228 FLUC EXTERN> 6.72587 7.96402 0.00000 2.33818 0.00000 FLUC PRESS> 0.00000 170.90013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.37265391E-05 -5.37265391E-05 E AT STEP 0 : -402.62602 -402.62602 CORR. COEFFICIENT : -0.17948069 -0.17948069 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97764 234.76320 -639.74084 284.32784 DYNA PROP> 21.55585 -404.34581 242.07812 0.63182 351.78327 DYNA INTERN> 81.33326 114.76854 0.00000 34.16085 39.81802 DYNA EXTERN> -154.60257 -481.13813 0.00000 -274.08080 0.00000 DYNA PRESS> 0.00000 -234.52218 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 -405.50995 239.38274 -644.89269 289.92268 DYNA PROP> 20.42216 -402.74653 246.08151 2.76342 -20.37205 DYNA INTERN> 74.61038 116.43734 0.00000 33.36488 37.43257 DYNA EXTERN> -166.26476 -464.93502 0.00000 -275.53810 0.00000 DYNA PRESS> 0.00000 13.58137 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 -404.90358 242.64454 -647.54812 293.87314 DYNA PROP> 21.76649 -402.76187 250.03926 2.14171 -207.12462 DYNA INTERN> 84.19534 105.73478 0.00000 33.10176 31.94108 DYNA EXTERN> -152.92986 -477.48720 0.00000 -272.10403 0.00000 DYNA PRESS> 0.00000 138.08308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90358 242.64454 -647.54812 293.87314 DYNA PROP> 21.76649 -403.61743 250.03926 1.28615 -207.12462 DYNA INTERN> 84.19534 105.73478 0.00000 33.10176 31.94108 DYNA EXTERN> -152.92986 -477.48720 0.00000 -272.10403 0.00000 DYNA PRESS> 0.00000 138.08308 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 -405.10383 245.94813 -651.05196 297.87420 DYNA PROP> 21.17132 -402.68726 252.97900 2.41657 274.19670 DYNA INTERN> 79.18395 110.78791 0.00000 28.32227 42.79445 DYNA EXTERN> -161.86115 -478.97640 0.00000 -271.30299 0.00000 DYNA PRESS> 0.00000 -182.79780 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 -404.82364 243.08955 -647.91319 294.41210 DYNA PROP> 21.33654 -402.65666 250.17073 2.16698 419.83799 DYNA INTERN> 85.62872 110.56133 0.00000 34.31677 33.28475 DYNA EXTERN> -158.79662 -484.28191 0.00000 -268.62623 0.00000 DYNA PRESS> 0.00000 -279.89199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.82364 243.08955 -647.91319 294.41210 DYNA PROP> 21.33654 -403.50688 250.17073 1.31676 419.83799 DYNA INTERN> 85.62872 110.56133 0.00000 34.31677 33.28475 DYNA EXTERN> -158.79662 -484.28191 0.00000 -268.62623 0.00000 DYNA PRESS> 0.00000 -279.89199 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 -405.78159 247.17293 -652.95452 299.35758 DYNA PROP> 20.05431 -402.59214 253.52506 3.18945 113.12761 DYNA INTERN> 81.63851 98.19428 0.00000 45.18693 26.78082 DYNA EXTERN> -157.42879 -478.12007 0.00000 -269.20620 0.00000 DYNA PRESS> 0.00000 -75.41840 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 -404.82361 237.13445 -641.95805 287.19972 DYNA PROP> 22.18588 -402.69826 244.42799 2.12534 161.15679 DYNA INTERN> 90.79361 111.17232 0.00000 29.55562 39.04515 DYNA EXTERN> -151.67605 -494.18722 0.00000 -266.66148 0.00000 DYNA PRESS> 0.00000 -107.43786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.82361 237.13445 -641.95805 287.19972 DYNA PROP> 22.18588 -402.22909 244.42799 2.59451 161.15679 DYNA INTERN> 90.79361 111.17232 0.00000 29.55562 39.04515 DYNA EXTERN> -151.67605 -494.18722 0.00000 -266.66148 0.00000 DYNA PRESS> 0.00000 -107.43786 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 -405.25404 254.82763 -660.08167 308.62839 DYNA PROP> 20.90159 -402.53500 261.55613 2.71904 36.58440 DYNA INTERN> 82.26101 109.07654 0.00000 35.82360 35.74176 DYNA EXTERN> -151.52492 -504.14157 0.00000 -267.31808 0.00000 DYNA PRESS> 0.00000 -24.38960 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 -404.78187 251.65725 -656.43911 304.78866 DYNA PROP> 21.13197 -402.55011 258.73568 2.23176 401.12486 DYNA INTERN> 88.57829 102.15965 0.00000 25.89880 42.23851 DYNA EXTERN> -156.18899 -491.90647 0.00000 -267.21892 0.00000 DYNA PRESS> 0.00000 -267.41657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78187 251.65725 -656.43911 304.78866 DYNA PROP> 21.13197 -403.47445 258.73568 1.30742 401.12486 DYNA INTERN> 88.57829 102.15965 0.00000 25.89880 42.23851 DYNA EXTERN> -156.18899 -491.90647 0.00000 -267.21892 0.00000 DYNA PRESS> 0.00000 -267.41657 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 -405.05527 257.35504 -662.41031 311.68941 DYNA PROP> 20.60301 -402.65007 264.24666 2.40520 283.44196 DYNA INTERN> 83.55197 106.25860 0.00000 32.59126 31.18814 DYNA EXTERN> -152.37563 -494.77805 0.00000 -268.84661 0.00000 DYNA PRESS> 0.00000 -188.96131 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 -404.89953 245.07586 -649.97539 296.81777 DYNA PROP> 21.42953 -402.67444 252.34041 2.22509 74.74425 DYNA INTERN> 78.30128 111.25636 0.00000 40.16506 38.97105 DYNA EXTERN> -156.49847 -491.69379 0.00000 -270.47688 0.00000 DYNA PRESS> 0.00000 -49.82950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.98710 246.06236 -651.04946 298.01255 AVER PROP> 21.21730 -402.62557 253.14416 2.36153 245.61370 AVER INTERN> 81.21873 111.70869 0.00000 32.78455 37.19830 AVER EXTERN> -158.10125 -486.10992 0.00000 -269.74857 0.00000 AVER PRESS> 0.00000 -163.74246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 734.00000 0.37596 8.70641 8.93017 10.54456 FLUC PROP> 0.62105 0.07360 8.47849 0.40191 243.01524 FLUC INTERN> 6.11926 7.77726 0.00000 4.20910 4.56093 FLUC EXTERN> 6.33723 7.39959 0.00000 2.84636 0.00000 FLUC PRESS> 0.00000 162.01016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42537182E-04 1.42537182E-04 E AT STEP 0 : -402.69691 -402.69691 CORR. COEFFICIENT : 0.55905660 0.55905660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.89953 245.07586 -649.97539 296.81777 DYNA PROP> 21.42953 -401.46002 252.34041 3.43951 74.74425 DYNA INTERN> 78.30128 111.25636 0.00000 40.16506 38.97105 DYNA EXTERN> -156.49847 -491.69379 0.00000 -270.47688 0.00000 DYNA PRESS> 0.00000 -49.82950 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 -405.39393 254.43566 -659.82960 308.15367 DYNA PROP> 20.84750 -402.91474 261.56124 2.47919 -11.18638 DYNA INTERN> 77.47456 105.25128 0.00000 38.35558 34.34605 DYNA EXTERN> -157.32853 -486.02718 0.00000 -271.90135 0.00000 DYNA PRESS> 0.00000 7.45759 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 -405.57212 247.63643 -653.20855 299.91894 DYNA PROP> 20.25554 -402.63770 254.36459 2.93442 500.89753 DYNA INTERN> 82.42617 111.44794 0.00000 38.15248 34.93647 DYNA EXTERN> -171.45060 -480.10922 0.00000 -268.61180 0.00000 DYNA PRESS> 0.00000 -333.93168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57212 247.63643 -653.20855 299.91894 DYNA PROP> 20.25554 -402.75648 254.36459 2.81564 500.89753 DYNA INTERN> 82.42617 111.44794 0.00000 38.15248 34.93647 DYNA EXTERN> -171.45060 -480.10922 0.00000 -268.61180 0.00000 DYNA PRESS> 0.00000 -333.93168 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 -404.79031 232.53820 -637.32851 281.63308 DYNA PROP> 21.59845 -402.68045 239.88587 2.10986 229.97165 DYNA INTERN> 82.86986 108.44483 0.00000 31.70603 40.30690 DYNA EXTERN> -150.39770 -480.99015 0.00000 -269.26828 0.00000 DYNA PRESS> 0.00000 -153.31444 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 -405.38117 244.88751 -650.26868 296.58965 DYNA PROP> 20.82102 -402.59623 251.88569 2.78493 374.55854 DYNA INTERN> 74.01337 113.95402 0.00000 30.47104 32.26687 DYNA EXTERN> -153.03250 -474.02940 0.00000 -273.91209 0.00000 DYNA PRESS> 0.00000 -249.70569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.38117 244.88751 -650.26868 296.58965 DYNA PROP> 20.82102 -401.97103 251.88569 3.41013 374.55854 DYNA INTERN> 74.01337 113.95402 0.00000 30.47104 32.26687 DYNA EXTERN> -153.03250 -474.02940 0.00000 -273.91209 0.00000 DYNA PRESS> 0.00000 -249.70569 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 -404.67674 242.32742 -647.00416 293.48906 DYNA PROP> 21.91416 -402.71121 250.00220 1.96553 816.49569 DYNA INTERN> 91.82360 111.71503 0.00000 30.53189 31.16794 DYNA EXTERN> -163.22244 -474.05485 0.00000 -274.96533 0.00000 DYNA PRESS> 0.00000 -544.33046 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 -405.65893 272.68387 -678.34281 330.25456 DYNA PROP> 20.70255 -402.65167 279.40047 3.00726 198.28755 DYNA INTERN> 72.95621 108.92260 0.00000 33.53145 30.81564 DYNA EXTERN> -168.87375 -480.32835 0.00000 -275.36660 0.00000 DYNA PRESS> 0.00000 -132.19170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.65893 272.68387 -678.34281 330.25456 DYNA PROP> 20.70255 -403.47891 279.40047 2.18003 198.28755 DYNA INTERN> 72.95621 108.92260 0.00000 33.53145 30.81564 DYNA EXTERN> -168.87375 -480.32835 0.00000 -275.36660 0.00000 DYNA PRESS> 0.00000 -132.19170 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 -404.02733 246.78157 -650.80891 298.88360 DYNA PROP> 22.59584 -402.59526 254.85602 1.43207 131.33085 DYNA INTERN> 84.04669 115.10147 0.00000 34.22858 42.57051 DYNA EXTERN> -174.25740 -484.16460 0.00000 -268.33415 0.00000 DYNA PRESS> 0.00000 -87.55390 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 -405.30331 249.00811 -654.31142 301.58022 DYNA PROP> 20.50894 -402.51318 255.76070 2.79013 -95.45958 DYNA INTERN> 73.66408 110.82209 0.00000 43.43979 35.27186 DYNA EXTERN> -168.31001 -479.76897 0.00000 -269.43026 0.00000 DYNA PRESS> 0.00000 63.63972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99201 OLD TEMPERATURE - 301.5802 NEW TEMPERATURE - 296.7807 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5649576 VELOCITY : -1.50000897E-16 -1.54917593E-14 -7.38667193E-03 ANGULAR MOMENTUM : -243.51354 271.28160 -1.29212015E-10 KINETIC ENERGY : 9.59534138E-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> 367800 735.60000 -409.48986 244.82156 -654.31142 296.50978 DYNA PROP> 20.50894 -407.24057 251.57288 2.24929 -96.00874 DYNA INTERN> 73.66408 110.82209 0.00000 43.43979 35.27186 DYNA EXTERN> -168.31001 -479.76897 0.00000 -269.43026 0.00000 DYNA PRESS> 0.00000 64.00583 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 -409.91129 257.55333 -667.46462 311.92956 DYNA PROP> 20.45448 -406.68502 264.08742 3.22627 -111.71645 DYNA INTERN> 73.91500 99.42828 0.00000 36.46920 37.38052 DYNA EXTERN> -159.96049 -485.62157 0.00000 -269.07557 0.00000 DYNA PRESS> 0.00000 74.47763 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 -409.79754 261.37030 -671.16785 316.55239 DYNA PROP> 20.54213 -406.86224 268.16930 2.93530 69.28573 DYNA INTERN> 72.70828 111.47368 0.00000 36.02803 30.56865 DYNA EXTERN> -158.85677 -493.78023 0.00000 -269.30948 0.00000 DYNA PRESS> 0.00000 -46.19049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.91708 246.99711 -652.91419 299.14464 AVER PROP> 21.44002 -403.51634 254.19929 2.40074 262.29072 AVER INTERN> 81.73369 107.16495 0.00000 35.61104 37.17114 AVER EXTERN> -160.88906 -482.59028 0.00000 -271.11566 0.00000 AVER PRESS> 0.00000 -174.86048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 736.00000 1.70616 8.94931 9.14913 10.83875 FLUC PROP> 0.67832 1.64901 8.73447 0.42624 229.29798 FLUC INTERN> 6.33548 7.09377 0.00000 4.82263 4.16308 FLUC EXTERN> 6.12117 7.74873 0.00000 2.36435 0.00000 FLUC PRESS> 0.00000 152.86532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.73493496E-03 -3.73493496E-03 E AT STEP 0 : -401.64701 -401.64701 CORR. COEFFICIENT : -0.65383559 -0.65383559 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79754 261.37030 -671.16785 316.55239 DYNA PROP> 20.54213 -407.64777 268.16930 2.14977 69.28573 DYNA INTERN> 72.70828 111.47368 0.00000 36.02803 30.56865 DYNA EXTERN> -158.85677 -493.78023 0.00000 -269.30948 0.00000 DYNA PRESS> 0.00000 -46.19049 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 -409.99720 257.25978 -667.25698 311.57403 DYNA PROP> 20.76182 -406.84548 263.93062 3.15172 504.23149 DYNA INTERN> 81.99571 98.43469 0.00000 43.86594 35.98146 DYNA EXTERN> -163.30194 -491.90579 0.00000 -272.32705 0.00000 DYNA PRESS> 0.00000 -336.15433 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 -409.65272 252.75139 -662.40411 306.11380 DYNA PROP> 21.30627 -406.74776 259.62238 2.90496 -126.52762 DYNA INTERN> 71.71270 106.94306 0.00000 39.96755 40.71799 DYNA EXTERN> -163.53676 -489.17166 0.00000 -269.03699 0.00000 DYNA PRESS> 0.00000 84.35174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.65272 252.75139 -662.40411 306.11380 DYNA PROP> 21.30627 -407.66178 259.62238 1.99094 -126.52762 DYNA INTERN> 71.71270 106.94306 0.00000 39.96755 40.71799 DYNA EXTERN> -163.53676 -489.17166 0.00000 -269.03699 0.00000 DYNA PRESS> 0.00000 84.35174 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 -409.34869 256.51406 -665.86275 310.67087 DYNA PROP> 21.11652 -406.77683 263.57816 2.57186 388.00986 DYNA INTERN> 76.51749 108.58891 0.00000 31.33880 38.68233 DYNA EXTERN> -172.64296 -474.60260 0.00000 -273.74473 0.00000 DYNA PRESS> 0.00000 -258.67324 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 -409.90095 257.57149 -667.47244 311.95155 DYNA PROP> 20.26812 -406.80378 264.05635 3.09717 865.49220 DYNA INTERN> 74.46545 112.18581 0.00000 37.44593 31.15679 DYNA EXTERN> -173.03281 -474.86235 0.00000 -274.83127 0.00000 DYNA PRESS> 0.00000 -576.99480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90095 257.57149 -667.47244 311.95155 DYNA PROP> 20.26812 -408.78421 264.05635 1.11674 865.49220 DYNA INTERN> 74.46545 112.18581 0.00000 37.44593 31.15679 DYNA EXTERN> -173.03281 -474.86235 0.00000 -274.83127 0.00000 DYNA PRESS> 0.00000 -576.99480 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 -409.20473 229.59702 -638.80175 278.07095 DYNA PROP> 21.39705 -406.94141 236.78132 2.26331 -78.25302 DYNA INTERN> 73.01147 118.15626 0.00000 42.35111 34.98322 DYNA EXTERN> -156.24080 -475.22469 0.00000 -275.83831 0.00000 DYNA PRESS> 0.00000 52.16868 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 -408.96450 242.87491 -651.83941 294.15214 DYNA PROP> 20.90277 -406.81812 250.10751 2.14638 7.54711 DYNA INTERN> 72.00069 107.98762 0.00000 41.93820 41.94844 DYNA EXTERN> -162.08977 -480.87074 0.00000 -272.75384 0.00000 DYNA PRESS> 0.00000 -5.03141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.96450 242.87491 -651.83941 294.15214 DYNA PROP> 20.90277 -406.71894 250.10751 2.24557 7.54711 DYNA INTERN> 72.00069 107.98762 0.00000 41.93820 41.94844 DYNA EXTERN> -162.08977 -480.87074 0.00000 -272.75384 0.00000 DYNA PRESS> 0.00000 -5.03141 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 -409.43436 243.22412 -652.65848 294.57508 DYNA PROP> 20.92986 -406.76454 249.93429 2.66981 35.23083 DYNA INTERN> 73.48057 105.13308 0.00000 42.00895 33.91991 DYNA EXTERN> -157.72715 -476.62808 0.00000 -272.84576 0.00000 DYNA PRESS> 0.00000 -23.48722 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 -409.44664 245.76772 -655.21436 297.65569 DYNA PROP> 19.84124 -406.62197 252.28464 2.82467 726.12391 DYNA INTERN> 70.97655 109.57020 0.00000 32.19068 44.17311 DYNA EXTERN> -169.48469 -470.61213 0.00000 -272.02807 0.00000 DYNA PRESS> 0.00000 -484.08260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.44664 245.76772 -655.21436 297.65569 DYNA PROP> 19.84124 -406.62479 252.28464 2.82185 726.12391 DYNA INTERN> 70.97655 109.57020 0.00000 32.19068 44.17311 DYNA EXTERN> -169.48469 -470.61213 0.00000 -272.02807 0.00000 DYNA PRESS> 0.00000 -484.08260 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 -408.82903 234.93840 -643.76742 284.54003 DYNA PROP> 21.80338 -406.68436 242.17348 2.14467 374.38819 DYNA INTERN> 89.46815 108.55320 0.00000 36.69056 30.44850 DYNA EXTERN> -150.67906 -487.85117 0.00000 -270.39760 0.00000 DYNA PRESS> 0.00000 -249.59213 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 -408.75176 250.05904 -658.81080 302.85303 DYNA PROP> 21.94604 -406.74837 257.42517 2.00339 112.68769 DYNA INTERN> 73.76581 111.98634 0.00000 34.87653 34.87372 DYNA EXTERN> -149.84307 -492.67318 0.00000 -271.79695 0.00000 DYNA PRESS> 0.00000 -75.12513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.17471 244.49270 -653.66742 296.11149 AVER PROP> 21.35915 -406.80111 251.61642 2.37361 260.64524 AVER INTERN> 79.39527 107.14417 0.00000 37.39381 36.69469 AVER EXTERN> -160.99452 -481.17406 0.00000 -272.12678 0.00000 AVER PRESS> 0.00000 -173.76349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 738.00000 0.43712 8.77462 9.06688 10.62717 FLUC PROP> 0.73403 0.09627 8.54582 0.46354 303.07021 FLUC INTERN> 6.49305 7.48255 0.00000 4.20153 4.62884 FLUC EXTERN> 6.81872 8.61369 0.00000 2.38424 0.00000 FLUC PRESS> 0.00000 202.04681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.84653791E-04 1.84653791E-04 E AT STEP 0 : -406.89353 -406.89353 CORR. COEFFICIENT : 0.55372563 0.55372563 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.75176 250.05904 -658.81080 302.85303 DYNA PROP> 21.94604 -407.70313 257.42517 1.04863 112.68769 DYNA INTERN> 73.76581 111.98634 0.00000 34.87653 34.87372 DYNA EXTERN> -149.84307 -492.67318 0.00000 -271.79695 0.00000 DYNA PRESS> 0.00000 -75.12513 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 -409.70412 236.98775 -646.69187 287.02205 DYNA PROP> 20.14601 -406.71978 243.44738 2.98434 112.01762 DYNA INTERN> 72.44811 111.36507 0.00000 45.71937 46.02874 DYNA EXTERN> -162.37021 -487.07275 0.00000 -272.81021 0.00000 DYNA PRESS> 0.00000 -74.67841 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 -408.79582 233.91623 -642.71205 283.30204 DYNA PROP> 21.10981 -406.79770 241.17464 1.99813 321.62186 DYNA INTERN> 83.44967 103.32134 0.00000 41.58146 38.76888 DYNA EXTERN> -159.53922 -477.81862 0.00000 -272.47557 0.00000 DYNA PRESS> 0.00000 -214.41457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.79582 233.91623 -642.71205 283.30204 DYNA PROP> 21.10981 -406.64145 241.17464 2.15438 321.62186 DYNA INTERN> 83.44967 103.32134 0.00000 41.58146 38.76888 DYNA EXTERN> -159.53922 -477.81862 0.00000 -272.47557 0.00000 DYNA PRESS> 0.00000 -214.41457 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 -408.84466 238.40357 -647.24823 288.73679 DYNA PROP> 21.24752 -406.78281 245.62196 2.06185 -2.43798 DYNA INTERN> 78.61958 99.17036 0.00000 38.55447 45.35220 DYNA EXTERN> -154.86129 -482.55211 0.00000 -271.53145 0.00000 DYNA PRESS> 0.00000 1.62532 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 -408.83174 234.97284 -643.80458 284.58174 DYNA PROP> 21.69429 -406.97289 242.56765 1.85885 399.94904 DYNA INTERN> 80.44699 118.31932 0.00000 35.63276 43.50446 DYNA EXTERN> -167.52893 -476.81218 0.00000 -277.36701 0.00000 DYNA PRESS> 0.00000 -266.63270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.83174 234.97284 -643.80458 284.58174 DYNA PROP> 21.69429 -406.53272 242.56765 2.29902 399.94904 DYNA INTERN> 80.44699 118.31932 0.00000 35.63276 43.50446 DYNA EXTERN> -167.52893 -476.81218 0.00000 -277.36701 0.00000 DYNA PRESS> 0.00000 -266.63270 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 -408.82983 239.29551 -648.12533 289.81703 DYNA PROP> 21.91890 -406.95812 247.00590 1.87171 324.62936 DYNA INTERN> 82.69059 102.18006 0.00000 34.22159 31.96670 DYNA EXTERN> -144.59722 -480.52891 0.00000 -274.05814 0.00000 DYNA PRESS> 0.00000 -216.41958 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 -409.17612 237.95843 -647.13455 288.19766 DYNA PROP> 21.85377 -406.81487 245.29340 2.36125 382.83966 DYNA INTERN> 83.58694 105.11445 0.00000 40.48108 40.82224 DYNA EXTERN> -160.91378 -482.90834 0.00000 -273.31713 0.00000 DYNA PRESS> 0.00000 -255.22644 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> 369600 739.20000 -409.17612 237.95843 -647.13455 288.19766 DYNA PROP> 21.85377 -405.77754 245.29340 3.39858 382.83966 DYNA INTERN> 83.58694 105.11445 0.00000 40.48108 40.82224 DYNA EXTERN> -160.91378 -482.90834 0.00000 -273.31713 0.00000 DYNA PRESS> 0.00000 -255.22644 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 -409.27112 255.12689 -664.39800 308.99083 DYNA PROP> 21.50526 -406.79627 262.23998 2.47484 -22.66831 DYNA INTERN> 73.88141 106.79188 0.00000 23.90843 43.08134 DYNA EXTERN> -162.07306 -480.41574 0.00000 -269.57226 0.00000 DYNA PRESS> 0.00000 15.11220 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 -409.33168 251.47207 -660.80375 304.56438 DYNA PROP> 20.83732 -406.90882 258.52010 2.42286 386.84971 DYNA INTERN> 73.86243 111.26731 0.00000 37.76595 33.59320 DYNA EXTERN> -166.30426 -473.32063 0.00000 -277.66774 0.00000 DYNA PRESS> 0.00000 -257.89980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.33168 251.47207 -660.80375 304.56438 DYNA PROP> 20.83732 -406.58598 258.52010 2.74570 386.84971 DYNA INTERN> 73.86243 111.26731 0.00000 37.76595 33.59320 DYNA EXTERN> -166.30426 -473.32063 0.00000 -277.66774 0.00000 DYNA PRESS> 0.00000 -257.89980 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 -409.46679 246.14724 -655.61403 298.11534 DYNA PROP> 21.18580 -406.86475 253.28717 2.60204 18.25491 DYNA INTERN> 80.55971 113.62818 0.00000 32.85101 34.73906 DYNA EXTERN> -166.34894 -477.70429 0.00000 -273.33875 0.00000 DYNA PRESS> 0.00000 -12.16994 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 -410.06790 246.65129 -656.71920 298.72582 DYNA PROP> 20.36612 -406.75165 253.40285 3.31625 360.78081 DYNA INTERN> 78.07993 105.04698 0.00000 30.76407 35.23633 DYNA EXTERN> -157.29265 -476.62184 0.00000 -271.93201 0.00000 DYNA PRESS> 0.00000 -240.52054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.21618 243.12080 -652.33698 294.44994 AVER PROP> 21.29636 -406.83423 250.26159 2.38195 241.69522 AVER INTERN> 79.00664 104.42981 0.00000 36.01986 39.45332 AVER EXTERN> -157.08156 -481.25389 0.00000 -272.91115 0.00000 AVER PRESS> 0.00000 -161.13015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 740.00000 0.36816 8.57827 8.79844 10.38936 FLUC PROP> 0.61974 0.09249 8.35484 0.38461 269.50386 FLUC INTERN> 6.10124 7.10239 0.00000 4.52863 4.56917 FLUC EXTERN> 6.43507 6.04014 0.00000 2.16821 0.00000 FLUC PRESS> 0.00000 179.66924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.43458681E-04 -1.43458681E-04 E AT STEP 0 : -406.76243 -406.76243 CORR. COEFFICIENT : -0.44776226 -0.44776226 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.06790 246.65129 -656.71920 298.72582 DYNA PROP> 20.36612 -406.11284 253.40285 3.95506 360.78081 DYNA INTERN> 78.07993 105.04698 0.00000 30.76407 35.23633 DYNA EXTERN> -157.29265 -476.62184 0.00000 -271.93201 0.00000 DYNA PRESS> 0.00000 -240.52054 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 -409.58706 241.63477 -651.22183 292.65018 DYNA PROP> 21.61878 -406.97594 248.79748 2.61112 503.51977 DYNA INTERN> 92.55582 104.37133 0.00000 36.97074 34.38905 DYNA EXTERN> -173.59123 -468.23549 0.00000 -277.68204 0.00000 DYNA PRESS> 0.00000 -335.67985 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 -408.02468 224.70693 -632.73161 272.14843 DYNA PROP> 23.03789 -406.94326 233.24327 1.08142 24.37724 DYNA INTERN> 94.38728 114.58508 0.00000 31.24765 42.73727 DYNA EXTERN> -158.17622 -483.74409 0.00000 -273.76857 0.00000 DYNA PRESS> 0.00000 -16.25150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.02468 224.70693 -632.73161 272.14843 DYNA PROP> 23.03789 -403.37806 233.24327 4.64661 24.37724 DYNA INTERN> 94.38728 114.58508 0.00000 31.24765 42.73727 DYNA EXTERN> -158.17622 -483.74409 0.00000 -273.76857 0.00000 DYNA PRESS> 0.00000 -16.25150 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 -408.88409 247.63776 -656.52185 299.92055 DYNA PROP> 21.12765 -406.75373 254.92105 2.13036 369.57264 DYNA INTERN> 78.33668 107.92469 0.00000 34.30668 38.92229 DYNA EXTERN> -168.55390 -478.05773 0.00000 -269.40056 0.00000 DYNA PRESS> 0.00000 -246.38176 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 -408.67772 243.30917 -651.98689 294.67808 DYNA PROP> 21.35073 -406.55809 250.48054 2.11963 638.91640 DYNA INTERN> 84.56833 101.32936 0.00000 35.53773 34.10468 DYNA EXTERN> -160.48313 -478.37473 0.00000 -268.66912 0.00000 DYNA PRESS> 0.00000 -425.94427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.67772 243.30917 -651.98689 294.67808 DYNA PROP> 21.35073 -404.33518 250.48054 4.34254 638.91640 DYNA INTERN> 84.56833 101.32936 0.00000 35.53773 34.10468 DYNA EXTERN> -160.48313 -478.37473 0.00000 -268.66912 0.00000 DYNA PRESS> 0.00000 -425.94427 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 -409.58240 255.02797 -664.61037 308.87103 DYNA PROP> 20.50585 -406.68136 261.54486 2.90104 327.46788 DYNA INTERN> 78.95403 101.86588 0.00000 37.14661 36.08489 DYNA EXTERN> -156.43117 -490.81509 0.00000 -271.41551 0.00000 DYNA PRESS> 0.00000 -218.31192 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 -408.90105 244.93964 -653.84069 296.65279 DYNA PROP> 20.59946 -406.76661 251.88697 2.13445 213.14491 DYNA INTERN> 73.81983 108.28911 0.00000 43.49961 38.35909 DYNA EXTERN> -167.87227 -473.45733 0.00000 -276.47875 0.00000 DYNA PRESS> 0.00000 -142.09661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.90105 244.93964 -653.84069 296.65279 DYNA PROP> 20.59946 -406.88832 251.88697 2.01274 213.14491 DYNA INTERN> 73.81983 108.28911 0.00000 43.49961 38.35909 DYNA EXTERN> -167.87227 -473.45733 0.00000 -276.47875 0.00000 DYNA PRESS> 0.00000 -142.09661 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 -409.19459 246.18586 -655.38045 298.16212 DYNA PROP> 20.06357 -406.70150 252.64249 2.49309 232.89623 DYNA INTERN> 76.58821 103.70820 0.00000 35.15272 33.76883 DYNA EXTERN> -151.18958 -482.19016 0.00000 -271.21868 0.00000 DYNA PRESS> 0.00000 -155.26415 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 -409.34548 247.81125 -657.15672 300.13067 DYNA PROP> 20.01323 -406.61566 254.19900 2.72981 215.25907 DYNA INTERN> 76.24508 103.98203 0.00000 36.42973 39.35579 DYNA EXTERN> -156.28201 -487.62714 0.00000 -269.26020 0.00000 DYNA PRESS> 0.00000 -143.50605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.34548 247.81125 -657.15672 300.13067 DYNA PROP> 20.01323 -407.15190 254.19900 2.19357 215.25907 DYNA INTERN> 76.24508 103.98203 0.00000 36.42973 39.35579 DYNA EXTERN> -156.28201 -487.62714 0.00000 -269.26020 0.00000 DYNA PRESS> 0.00000 -143.50605 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 -409.05530 241.17500 -650.23030 292.09333 DYNA PROP> 20.19927 -406.63226 247.68078 2.42304 322.93352 DYNA INTERN> 79.94930 99.42971 0.00000 40.54685 41.04032 DYNA EXTERN> -161.28859 -478.03659 0.00000 -271.87129 0.00000 DYNA PRESS> 0.00000 -215.28902 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 -408.26978 239.23853 -647.50831 289.74803 DYNA PROP> 21.14470 -406.67884 246.47511 1.59094 183.15327 DYNA INTERN> 79.19831 119.34407 0.00000 32.38021 35.19705 DYNA EXTERN> -152.58360 -491.86442 0.00000 -269.17994 0.00000 DYNA PRESS> 0.00000 -122.10218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.04048 245.74060 -654.78108 297.62285 AVER PROP> 20.82944 -406.72197 252.69918 2.31852 259.99007 AVER INTERN> 77.36225 108.15663 0.00000 34.16969 37.86569 AVER EXTERN> -160.02857 -480.67964 0.00000 -271.62712 0.00000 AVER PRESS> 0.00000 -173.32671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 742.00000 0.42331 8.51818 8.76919 10.31660 FLUC PROP> 0.73817 0.11961 8.25908 0.42524 240.27395 FLUC INTERN> 6.34925 6.50856 0.00000 3.56506 4.12847 FLUC EXTERN> 7.21452 7.33880 0.00000 2.72224 0.00000 FLUC PRESS> 0.00000 160.18263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65383986E-04 2.65383986E-04 E AT STEP 0 : -406.85479 -406.85479 CORR. COEFFICIENT : 0.64047162 0.64047162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.26978 239.23853 -647.50831 289.74803 DYNA PROP> 21.14470 -404.89584 246.47511 3.37394 183.15327 DYNA INTERN> 79.19831 119.34407 0.00000 32.38021 35.19705 DYNA EXTERN> -152.58360 -491.86442 0.00000 -269.17994 0.00000 DYNA PRESS> 0.00000 -122.10218 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 -409.22212 255.27890 -664.50102 309.17493 DYNA PROP> 19.81678 -406.96652 261.82003 2.25560 -91.96858 DYNA INTERN> 70.73143 107.12668 0.00000 31.23276 38.78566 DYNA EXTERN> -159.30687 -476.70648 0.00000 -276.36420 0.00000 DYNA PRESS> 0.00000 61.31239 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 -409.12835 233.13357 -642.26193 282.35415 DYNA PROP> 20.37094 -406.87255 239.99918 2.25580 -240.96368 DYNA INTERN> 81.48528 109.01419 0.00000 36.36232 34.65947 DYNA EXTERN> -150.42096 -477.89643 0.00000 -275.46580 0.00000 DYNA PRESS> 0.00000 160.64246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.12835 233.13357 -642.26193 282.35415 DYNA PROP> 20.37094 -404.62437 239.99918 4.50399 -240.96368 DYNA INTERN> 81.48528 109.01419 0.00000 36.36232 34.65947 DYNA EXTERN> -150.42096 -477.89643 0.00000 -275.46580 0.00000 DYNA PRESS> 0.00000 160.64246 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 -409.17577 237.17001 -646.34579 287.24279 DYNA PROP> 20.81770 -407.04612 244.28048 2.12965 545.79989 DYNA INTERN> 81.89894 118.03172 0.00000 35.79506 30.67221 DYNA EXTERN> -151.97876 -483.33984 0.00000 -277.42511 0.00000 DYNA PRESS> 0.00000 -363.86660 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 -408.92188 236.29074 -645.21261 286.17788 DYNA PROP> 20.68586 -406.85408 243.43475 2.06779 386.10140 DYNA INTERN> 81.41540 106.96953 0.00000 38.62510 35.14274 DYNA EXTERN> -144.40588 -489.84908 0.00000 -273.11042 0.00000 DYNA PRESS> 0.00000 -257.40093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.92188 236.29074 -645.21261 286.17788 DYNA PROP> 20.68586 -405.20924 243.43475 3.71263 386.10140 DYNA INTERN> 81.41540 106.96953 0.00000 38.62510 35.14274 DYNA EXTERN> -144.40588 -489.84908 0.00000 -273.11042 0.00000 DYNA PRESS> 0.00000 -257.40093 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 -409.79555 264.94180 -674.73735 320.87793 DYNA PROP> 19.02120 -406.67231 271.27274 3.12324 -352.27154 DYNA INTERN> 63.77355 102.41332 0.00000 36.66664 34.82118 DYNA EXTERN> -167.92888 -471.47141 0.00000 -273.01175 0.00000 DYNA PRESS> 0.00000 234.84769 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 -408.66303 252.37841 -661.04144 305.66208 DYNA PROP> 20.49496 -406.68798 259.45389 1.97505 176.00237 DYNA INTERN> 77.22486 104.88498 0.00000 29.60736 31.70643 DYNA EXTERN> -157.90150 -476.80718 0.00000 -269.75639 0.00000 DYNA PRESS> 0.00000 -117.33491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.66303 252.37841 -661.04144 305.66208 DYNA PROP> 20.49496 -405.40897 259.45389 3.25405 176.00237 DYNA INTERN> 77.22486 104.88498 0.00000 29.60736 31.70643 DYNA EXTERN> -157.90150 -476.80718 0.00000 -269.75639 0.00000 DYNA PRESS> 0.00000 -117.33491 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 -408.90309 239.86295 -648.76604 290.50427 DYNA PROP> 20.73846 -406.48622 246.93206 2.41687 421.96208 DYNA INTERN> 79.69362 113.19441 0.00000 33.16834 35.49082 DYNA EXTERN> -158.64297 -482.93258 0.00000 -268.73768 0.00000 DYNA PRESS> 0.00000 -281.30805 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 -408.96071 242.12098 -651.08169 293.23903 DYNA PROP> 21.85341 -406.90924 249.51809 2.05147 316.55002 DYNA INTERN> 90.97033 105.30521 0.00000 28.49144 34.08452 DYNA EXTERN> -159.39051 -475.26342 0.00000 -275.27925 0.00000 DYNA PRESS> 0.00000 -211.03335 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> 371800 743.60000 -408.96071 242.12098 -651.08169 293.23903 DYNA PROP> 21.85341 -407.56766 249.51809 1.39305 316.55002 DYNA INTERN> 90.97033 105.30521 0.00000 28.49144 34.08452 DYNA EXTERN> -159.39051 -475.26342 0.00000 -275.27925 0.00000 DYNA PRESS> 0.00000 -211.03335 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 -408.66461 242.52383 -651.18844 293.72694 DYNA PROP> 21.72361 -406.65761 249.87238 2.00700 211.06527 DYNA INTERN> 74.35086 112.82485 0.00000 34.89934 35.50728 DYNA EXTERN> -154.03774 -486.24914 0.00000 -268.48389 0.00000 DYNA PRESS> 0.00000 -140.71018 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 -408.81863 235.28135 -644.09998 284.95538 DYNA PROP> 21.76253 -406.78831 242.63692 2.03032 316.44393 DYNA INTERN> 84.68694 101.98151 0.00000 35.71603 46.45733 DYNA EXTERN> -171.72101 -466.10688 0.00000 -275.11388 0.00000 DYNA PRESS> 0.00000 -210.96262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.12004 244.74225 -653.86229 296.41373 AVER PROP> 20.84974 -406.80476 251.68815 2.31529 239.16066 AVER INTERN> 79.67373 106.84628 0.00000 34.54329 36.68664 AVER EXTERN> -157.71603 -481.06709 0.00000 -272.82911 0.00000 AVER PRESS> 0.00000 -159.44044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 744.00000 0.39241 8.55931 8.79031 10.36640 FLUC PROP> 0.67977 0.16170 8.29809 0.39913 322.09506 FLUC INTERN> 6.51401 6.84084 0.00000 3.71925 3.96736 FLUC EXTERN> 6.53582 6.18587 0.00000 2.88440 0.00000 FLUC PRESS> 0.00000 214.73004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.46239995E-04 3.46239995E-04 E AT STEP 0 : -406.97805 -406.97805 CORR. COEFFICIENT : 0.61811306 0.61811306 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.81863 235.28135 -644.09998 284.95538 DYNA PROP> 21.76253 -405.87815 242.63692 2.94048 316.44393 DYNA INTERN> 84.68694 101.98151 0.00000 35.71603 46.45733 DYNA EXTERN> -171.72101 -466.10688 0.00000 -275.11388 0.00000 DYNA PRESS> 0.00000 -210.96262 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 -408.57977 224.90759 -633.48735 272.39145 DYNA PROP> 22.58443 -406.93389 232.74296 1.64588 453.23534 DYNA INTERN> 86.22960 93.84101 0.00000 45.97665 47.01111 DYNA EXTERN> -158.71219 -476.23067 0.00000 -271.60287 0.00000 DYNA PRESS> 0.00000 -302.15689 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 -408.38685 238.06968 -646.45653 288.33240 DYNA PROP> 22.49620 -406.85455 246.02909 1.53230 334.67430 DYNA INTERN> 94.85895 105.12627 0.00000 36.79815 32.45746 DYNA EXTERN> -152.41557 -492.89029 0.00000 -270.39150 0.00000 DYNA PRESS> 0.00000 -223.11620 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> 372200 744.40000 -408.38685 238.06968 -646.45653 288.33240 DYNA PROP> 22.49620 -407.47895 246.02909 0.90790 334.67430 DYNA INTERN> 94.85895 105.12627 0.00000 36.79815 32.45746 DYNA EXTERN> -152.41557 -492.89029 0.00000 -270.39150 0.00000 DYNA PRESS> 0.00000 -223.11620 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 -409.03520 234.68961 -643.72481 284.23871 DYNA PROP> 21.33622 -406.75022 241.83972 2.28498 436.12341 DYNA INTERN> 78.94428 113.10454 0.00000 34.95043 38.26149 DYNA EXTERN> -159.48508 -477.08989 0.00000 -272.41059 0.00000 DYNA PRESS> 0.00000 -290.74894 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 -409.03179 248.34605 -657.37784 300.77838 DYNA PROP> 21.59752 -406.74822 255.49789 2.28357 642.52452 DYNA INTERN> 87.78473 104.46635 0.00000 28.42536 40.13659 DYNA EXTERN> -173.05990 -474.01547 0.00000 -271.11550 0.00000 DYNA PRESS> 0.00000 -428.34968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.03179 248.34605 -657.37784 300.77838 DYNA PROP> 21.59752 -406.80819 255.49789 2.22360 642.52452 DYNA INTERN> 87.78473 104.46635 0.00000 28.42536 40.13659 DYNA EXTERN> -173.05990 -474.01547 0.00000 -271.11550 0.00000 DYNA PRESS> 0.00000 -428.34968 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 -408.80334 236.47361 -645.27695 286.39935 DYNA PROP> 21.73018 -406.74005 243.89898 2.06329 348.08259 DYNA INTERN> 83.04790 106.50042 0.00000 31.19965 40.94250 DYNA EXTERN> -147.18758 -492.68912 0.00000 -267.09071 0.00000 DYNA PRESS> 0.00000 -232.05506 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 -409.00376 234.34822 -643.35198 283.82524 DYNA PROP> 21.30845 -406.62265 241.59220 2.38111 70.31857 DYNA INTERN> 75.60187 114.77512 0.00000 38.25748 38.15320 DYNA EXTERN> -163.76683 -476.50408 0.00000 -269.86874 0.00000 DYNA PRESS> 0.00000 -46.87904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.00376 234.34822 -643.35198 283.82524 DYNA PROP> 21.30845 -405.55023 241.59220 3.45353 70.31857 DYNA INTERN> 75.60187 114.77512 0.00000 38.25748 38.15320 DYNA EXTERN> -163.76683 -476.50408 0.00000 -269.86874 0.00000 DYNA PRESS> 0.00000 -46.87904 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 -408.35992 239.36837 -647.72829 289.90528 DYNA PROP> 22.24173 -406.76983 247.55898 1.59008 526.97102 DYNA INTERN> 80.18423 129.64172 0.00000 29.17596 35.00941 DYNA EXTERN> -172.62486 -477.33308 0.00000 -271.78166 0.00000 DYNA PRESS> 0.00000 -351.31401 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 -408.47915 232.66109 -641.14025 281.78192 DYNA PROP> 22.61910 -406.76269 240.58801 1.71646 660.59145 DYNA INTERN> 89.19900 115.36276 0.00000 38.09471 35.34490 DYNA EXTERN> -165.92216 -483.61464 0.00000 -269.60480 0.00000 DYNA PRESS> 0.00000 -440.39430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.47915 232.66109 -641.14025 281.78192 DYNA PROP> 22.61910 -403.94873 240.58801 4.53042 660.59145 DYNA INTERN> 89.19900 115.36276 0.00000 38.09471 35.34490 DYNA EXTERN> -165.92216 -483.61464 0.00000 -269.60480 0.00000 DYNA PRESS> 0.00000 -440.39430 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 -410.04147 249.73726 -659.77873 302.46332 DYNA PROP> 20.45171 -406.92435 256.22944 3.11712 321.94719 DYNA INTERN> 73.70465 105.27900 0.00000 35.26409 43.98384 DYNA EXTERN> -156.40096 -491.27960 0.00000 -270.32975 0.00000 DYNA PRESS> 0.00000 -214.63146 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 -409.62479 246.19297 -655.81777 298.17074 DYNA PROP> 20.51623 -406.86723 252.91924 2.75756 114.42995 DYNA INTERN> 78.46421 104.31834 0.00000 33.86764 31.94074 DYNA EXTERN> -156.33602 -473.59236 0.00000 -274.48032 0.00000 DYNA PRESS> 0.00000 -76.28663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.14059 242.74750 -651.88810 293.99784 AVER PROP> 21.26773 -406.74796 249.92552 2.39263 253.42656 AVER INTERN> 80.77897 107.43576 0.00000 34.63375 36.01610 AVER EXTERN> -160.19187 -480.15730 0.00000 -270.40351 0.00000 AVER PRESS> 0.00000 -168.95104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 746.00000 0.40164 8.44957 8.69142 10.23349 FLUC PROP> 0.65078 0.11293 8.21239 0.42663 231.47574 FLUC INTERN> 6.03090 6.89233 0.00000 5.04685 4.12916 FLUC EXTERN> 6.40772 6.18863 0.00000 2.04906 0.00000 FLUC PRESS> 0.00000 154.31716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.71773424E-05 -4.71773424E-05 E AT STEP 0 : -406.72435 -406.72435 CORR. COEFFICIENT : -0.12059864 -0.12059864 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62479 246.19297 -655.81777 298.17074 DYNA PROP> 20.51623 -408.43598 252.91924 1.18881 114.42995 DYNA INTERN> 78.46421 104.31834 0.00000 33.86764 31.94074 DYNA EXTERN> -156.33602 -473.59236 0.00000 -274.48032 0.00000 DYNA PRESS> 0.00000 -76.28663 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 -409.53900 243.96684 -653.50583 295.47460 DYNA PROP> 21.01218 -406.94243 250.87803 2.59657 307.19084 DYNA INTERN> 85.01258 100.34808 0.00000 34.45116 30.47427 DYNA EXTERN> -145.32154 -488.52367 0.00000 -269.94671 0.00000 DYNA PRESS> 0.00000 -204.79389 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 -409.79070 248.92127 -658.71197 301.47504 DYNA PROP> 20.43959 -406.73710 255.47497 3.05361 451.12014 DYNA INTERN> 80.33685 101.53840 0.00000 35.12793 35.57661 DYNA EXTERN> -157.97822 -480.23109 0.00000 -273.08245 0.00000 DYNA PRESS> 0.00000 -300.74676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79070 248.92127 -658.71197 301.47504 DYNA PROP> 20.43959 -407.33783 255.47497 2.45287 451.12014 DYNA INTERN> 80.33685 101.53840 0.00000 35.12793 35.57661 DYNA EXTERN> -157.97822 -480.23109 0.00000 -273.08245 0.00000 DYNA PRESS> 0.00000 -300.74676 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 -409.38553 256.95888 -666.34441 311.20960 DYNA PROP> 20.81046 -406.66730 263.83098 2.71823 -105.47099 DYNA INTERN> 69.72882 101.53715 0.00000 34.11171 31.01391 DYNA EXTERN> -160.40970 -469.02407 0.00000 -273.30223 0.00000 DYNA PRESS> 0.00000 70.31400 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 -409.24947 248.41463 -657.66410 300.86145 DYNA PROP> 21.28874 -406.66440 255.47570 2.58507 249.46750 DYNA INTERN> 78.93081 103.00967 0.00000 38.11147 36.09249 DYNA EXTERN> -160.52316 -479.14117 0.00000 -274.14422 0.00000 DYNA PRESS> 0.00000 -166.31167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.24947 248.41463 -657.66410 300.86145 DYNA PROP> 21.28874 -405.65709 255.47570 3.59238 249.46750 DYNA INTERN> 78.93081 103.00967 0.00000 38.11147 36.09249 DYNA EXTERN> -160.52316 -479.14117 0.00000 -274.14422 0.00000 DYNA PRESS> 0.00000 -166.31167 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 -409.01959 248.24793 -657.26752 300.65954 DYNA PROP> 21.63864 -406.76774 255.59391 2.25185 181.01794 DYNA INTERN> 86.01173 111.19176 0.00000 36.10881 31.16387 DYNA EXTERN> -155.83759 -492.15540 0.00000 -273.75069 0.00000 DYNA PRESS> 0.00000 -120.67862 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 -408.89532 250.50553 -659.40085 303.39378 DYNA PROP> 21.66634 -406.60824 257.92058 2.28708 469.01869 DYNA INTERN> 79.44548 106.27923 0.00000 43.43576 37.00177 DYNA EXTERN> -161.07240 -490.94481 0.00000 -273.54587 0.00000 DYNA PRESS> 0.00000 -312.67913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.89532 250.50553 -659.40085 303.39378 DYNA PROP> 21.66634 -404.41232 257.92058 4.48300 469.01869 DYNA INTERN> 79.44548 106.27923 0.00000 43.43576 37.00177 DYNA EXTERN> -161.07240 -490.94481 0.00000 -273.54587 0.00000 DYNA PRESS> 0.00000 -312.67913 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 -408.94278 234.57122 -643.51400 284.09532 DYNA PROP> 21.68310 -406.62342 241.81594 2.31936 -213.79040 DYNA INTERN> 85.67378 101.52016 0.00000 40.15950 33.66019 DYNA EXTERN> -143.51689 -488.53363 0.00000 -272.47711 0.00000 DYNA PRESS> 0.00000 142.52693 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 -408.82834 246.22078 -655.04912 298.20441 DYNA PROP> 21.19240 -406.63796 253.34305 2.19038 566.80736 DYNA INTERN> 79.24111 113.46664 0.00000 37.38202 37.08309 DYNA EXTERN> -167.05765 -483.29062 0.00000 -271.87372 0.00000 DYNA PRESS> 0.00000 -377.87158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.82834 246.22078 -655.04912 298.20441 DYNA PROP> 21.19240 -407.85902 253.34305 0.96932 566.80736 DYNA INTERN> 79.24111 113.46664 0.00000 37.38202 37.08309 DYNA EXTERN> -167.05765 -483.29062 0.00000 -271.87372 0.00000 DYNA PRESS> 0.00000 -377.87158 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 -409.20249 246.34606 -655.54854 298.35614 DYNA PROP> 21.16422 -406.72807 253.02922 2.47442 -112.05275 DYNA INTERN> 83.34671 104.89820 0.00000 33.08377 31.97030 DYNA EXTERN> -154.92961 -483.05828 0.00000 -270.85964 0.00000 DYNA PRESS> 0.00000 74.70183 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 -408.50809 241.83339 -650.34148 292.89072 DYNA PROP> 21.42710 -406.70419 248.99213 1.80390 133.24942 DYNA INTERN> 75.56510 114.83513 0.00000 35.30466 38.09234 DYNA EXTERN> -171.53847 -467.66678 0.00000 -274.93346 0.00000 DYNA PRESS> 0.00000 -88.83295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.09551 244.54825 -653.64376 296.17877 AVER PROP> 21.18005 -406.72853 251.65177 2.36698 245.75746 AVER INTERN> 80.78491 106.49828 0.00000 35.27469 35.03430 AVER EXTERN> -156.50839 -482.12838 0.00000 -272.59917 0.00000 AVER PRESS> 0.00000 -163.83831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 748.00000 0.38864 8.02952 8.26725 9.72476 FLUC PROP> 0.60284 0.10932 7.81962 0.41013 238.51245 FLUC INTERN> 6.12478 6.17350 0.00000 3.68465 4.06037 FLUC EXTERN> 7.20238 6.51430 0.00000 1.48617 0.00000 FLUC PRESS> 0.00000 159.00830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.19353683E-04 2.19353683E-04 E AT STEP 0 : -406.83831 -406.83831 CORR. COEFFICIENT : 0.57922704 0.57922704 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.50809 241.83339 -650.34148 292.89072 DYNA PROP> 21.42710 -408.19223 248.99213 0.31586 133.24942 DYNA INTERN> 75.56510 114.83513 0.00000 35.30466 38.09234 DYNA EXTERN> -171.53847 -467.66678 0.00000 -274.93346 0.00000 DYNA PRESS> 0.00000 -88.83295 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 -409.12713 252.65654 -661.78367 305.99893 DYNA PROP> 20.67210 -406.78697 259.39169 2.34016 456.30477 DYNA INTERN> 78.91544 111.99063 0.00000 36.65345 32.71404 DYNA EXTERN> -156.55269 -493.75487 0.00000 -271.74967 0.00000 DYNA PRESS> 0.00000 -304.20318 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 -409.08079 244.98894 -654.06973 296.71250 DYNA PROP> 21.04452 -406.76227 251.89125 2.31853 334.13426 DYNA INTERN> 75.08385 123.08601 0.00000 33.67590 33.05758 DYNA EXTERN> -168.73765 -474.83847 0.00000 -275.39696 0.00000 DYNA PRESS> 0.00000 -222.75617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.08079 244.98894 -654.06973 296.71250 DYNA PROP> 21.04452 -405.72029 251.89125 3.36051 334.13426 DYNA INTERN> 75.08385 123.08601 0.00000 33.67590 33.05758 DYNA EXTERN> -168.73765 -474.83847 0.00000 -275.39696 0.00000 DYNA PRESS> 0.00000 -222.75617 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 -408.83815 241.81294 -650.65109 292.86596 DYNA PROP> 20.59826 -406.81329 248.93539 2.02486 628.52121 DYNA INTERN> 85.62648 112.57725 0.00000 35.08672 31.15367 DYNA EXTERN> -152.21033 -489.43291 0.00000 -273.45196 0.00000 DYNA PRESS> 0.00000 -419.01414 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 -408.45062 234.67154 -643.12217 284.21683 DYNA PROP> 21.52359 -406.79028 242.31996 1.66034 154.14477 DYNA INTERN> 76.57173 117.88180 0.00000 39.32363 36.86016 DYNA EXTERN> -153.45170 -489.29500 0.00000 -271.01278 0.00000 DYNA PRESS> 0.00000 -102.76318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45062 234.67154 -643.12217 284.21683 DYNA PROP> 21.52359 -404.92861 242.31996 3.52201 154.14477 DYNA INTERN> 76.57173 117.88180 0.00000 39.32363 36.86016 DYNA EXTERN> -153.45170 -489.29500 0.00000 -271.01278 0.00000 DYNA PRESS> 0.00000 -102.76318 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 -408.61821 233.54890 -642.16711 282.85717 DYNA PROP> 21.00433 -406.77062 240.88756 1.84759 286.64340 DYNA INTERN> 77.33751 111.19415 0.00000 38.93927 35.27620 DYNA EXTERN> -155.17610 -472.38817 0.00000 -277.34997 0.00000 DYNA PRESS> 0.00000 -191.09560 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 -408.90074 239.80840 -648.70914 290.43821 DYNA PROP> 20.89280 -406.87127 247.00499 2.02946 904.65414 DYNA INTERN> 88.55255 108.33851 0.00000 32.07362 36.86070 DYNA EXTERN> -159.59742 -478.08334 0.00000 -276.85375 0.00000 DYNA PRESS> 0.00000 -603.10276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.90074 239.80840 -648.70914 290.43821 DYNA PROP> 20.89280 -405.72562 247.00499 3.17511 904.65414 DYNA INTERN> 88.55255 108.33851 0.00000 32.07362 36.86070 DYNA EXTERN> -159.59742 -478.08334 0.00000 -276.85375 0.00000 DYNA PRESS> 0.00000 -603.10276 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 -409.29620 245.44928 -654.74548 297.27003 DYNA PROP> 19.97053 -406.76007 251.84781 2.53612 -394.63080 DYNA INTERN> 66.18354 98.33171 0.00000 39.21069 37.85392 DYNA EXTERN> -147.70857 -476.60126 0.00000 -272.01550 0.00000 DYNA PRESS> 0.00000 263.08720 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 -409.00300 257.38737 -666.39037 311.72856 DYNA PROP> 20.93176 -406.83750 264.18688 2.16550 361.82901 DYNA INTERN> 80.22922 94.88235 0.00000 37.02795 37.58376 DYNA EXTERN> -164.54916 -477.75734 0.00000 -273.80716 0.00000 DYNA PRESS> 0.00000 -241.21934 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> 374800 749.60000 -409.00300 257.38737 -666.39037 311.72856 DYNA PROP> 20.93176 -407.14889 264.18688 1.85411 361.82901 DYNA INTERN> 80.22922 94.88235 0.00000 37.02795 37.58376 DYNA EXTERN> -164.54916 -477.75734 0.00000 -273.80716 0.00000 DYNA PRESS> 0.00000 -241.21934 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 -408.47860 237.16844 -645.64704 287.24088 DYNA PROP> 21.67714 -406.81057 244.33275 1.66803 282.98699 DYNA INTERN> 87.28926 110.74699 0.00000 27.50631 35.26758 DYNA EXTERN> -152.80973 -481.75347 0.00000 -271.89397 0.00000 DYNA PRESS> 0.00000 -188.65799 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 -409.20739 243.56015 -652.76754 294.98205 DYNA PROP> 20.28083 -406.76769 250.07558 2.43971 155.61568 DYNA INTERN> 74.96657 110.44551 0.00000 31.90216 28.67171 DYNA EXTERN> -151.19688 -475.33264 0.00000 -272.22397 0.00000 DYNA PRESS> 0.00000 -103.74378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.04932 243.53927 -652.58860 294.95677 AVER PROP> 20.89976 -406.77270 250.36587 2.27662 254.40402 AVER INTERN> 79.28590 107.33821 0.00000 35.43789 35.02651 AVER EXTERN> -156.15511 -480.05466 0.00000 -273.46734 0.00000 AVER PRESS> 0.00000 -169.60268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 750.00000 0.35332 8.37663 8.58477 10.14515 FLUC PROP> 0.61081 0.06572 8.19221 0.38310 269.51356 FLUC INTERN> 5.67498 7.25163 0.00000 4.03790 4.17962 FLUC EXTERN> 6.64173 7.60942 0.00000 1.98806 0.00000 FLUC PRESS> 0.00000 179.67571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.10780563E-04 -1.10780563E-04 E AT STEP 0 : -406.71726 -406.71726 CORR. COEFFICIENT : -0.48659003 -0.48659003 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20739 243.56015 -652.76754 294.98205 DYNA PROP> 20.28083 -407.18496 250.07558 2.02244 155.61568 DYNA INTERN> 74.96657 110.44551 0.00000 31.90216 28.67171 DYNA EXTERN> -151.19688 -475.33264 0.00000 -272.22397 0.00000 DYNA PRESS> 0.00000 -103.74378 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 -408.36561 248.63289 -656.99850 301.12578 DYNA PROP> 21.30407 -406.47492 255.65891 1.89069 531.70503 DYNA INTERN> 86.13976 113.77423 0.00000 34.30101 32.48292 DYNA EXTERN> -163.98748 -496.65195 0.00000 -263.05699 0.00000 DYNA PRESS> 0.00000 -354.47002 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 -408.57878 238.06052 -646.63930 288.32131 DYNA PROP> 20.69310 -406.39835 244.72304 2.18043 -66.68763 DYNA INTERN> 79.77803 106.49517 0.00000 29.83597 41.50415 DYNA EXTERN> -148.96491 -488.97935 0.00000 -266.30836 0.00000 DYNA PRESS> 0.00000 44.45842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.57878 238.06052 -646.63930 288.32131 DYNA PROP> 20.69310 -407.15919 244.72304 1.41959 -66.68763 DYNA INTERN> 79.77803 106.49517 0.00000 29.83597 41.50415 DYNA EXTERN> -148.96491 -488.97935 0.00000 -266.30836 0.00000 DYNA PRESS> 0.00000 44.45842 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 -408.22835 245.17275 -653.40110 296.93512 DYNA PROP> 21.68344 -406.66671 252.52090 1.56164 250.51013 DYNA INTERN> 81.21163 104.84679 0.00000 37.94530 34.14854 DYNA EXTERN> -166.47777 -471.80018 0.00000 -273.27541 0.00000 DYNA PRESS> 0.00000 -167.00675 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 -409.01260 243.51016 -652.52276 294.92151 DYNA PROP> 20.89737 -406.61074 250.17683 2.40186 -22.83102 DYNA INTERN> 71.04615 102.49551 0.00000 38.77762 37.21890 DYNA EXTERN> -146.64795 -482.28385 0.00000 -273.12915 0.00000 DYNA PRESS> 0.00000 15.22068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01260 243.51016 -652.52276 294.92151 DYNA PROP> 20.89737 -405.55407 250.17683 3.45853 -22.83102 DYNA INTERN> 71.04615 102.49551 0.00000 38.77762 37.21890 DYNA EXTERN> -146.64795 -482.28385 0.00000 -273.12915 0.00000 DYNA PRESS> 0.00000 15.22068 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 -408.38612 229.95082 -638.33694 278.49944 DYNA PROP> 21.83716 -406.72550 237.17171 1.66062 525.69607 DYNA INTERN> 82.50899 122.41539 0.00000 39.92831 28.07384 DYNA EXTERN> -148.28975 -486.65122 0.00000 -276.32249 0.00000 DYNA PRESS> 0.00000 -350.46405 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 -408.55568 235.31586 -643.87154 284.99718 DYNA PROP> 21.55997 -406.65860 242.41406 1.89708 510.21109 DYNA INTERN> 95.68512 106.06416 0.00000 41.47129 29.56067 DYNA EXTERN> -158.20105 -484.72148 0.00000 -273.73025 0.00000 DYNA PRESS> 0.00000 -340.14072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55568 235.31586 -643.87154 284.99718 DYNA PROP> 21.55997 -407.23851 242.41406 1.31717 510.21109 DYNA INTERN> 95.68512 106.06416 0.00000 41.47129 29.56067 DYNA EXTERN> -158.20105 -484.72148 0.00000 -273.73025 0.00000 DYNA PRESS> 0.00000 -340.14072 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 -408.93869 233.77149 -642.71018 283.12675 DYNA PROP> 21.00329 -406.73739 240.62707 2.20130 452.35649 DYNA INTERN> 78.50032 118.09452 0.00000 51.95607 32.28853 DYNA EXTERN> -169.07857 -475.18819 0.00000 -279.28287 0.00000 DYNA PRESS> 0.00000 -301.57099 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 -409.37273 253.91807 -663.29080 307.52680 DYNA PROP> 20.35506 -406.82303 260.45745 2.54970 214.42497 DYNA INTERN> 72.80018 105.85690 0.00000 28.54192 33.83643 DYNA EXTERN> -148.67989 -478.97662 0.00000 -276.66971 0.00000 DYNA PRESS> 0.00000 -142.94998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.37273 253.91807 -663.29080 307.52680 DYNA PROP> 20.35506 -409.20160 260.45745 0.17113 214.42497 DYNA INTERN> 72.80018 105.85690 0.00000 28.54192 33.83643 DYNA EXTERN> -148.67989 -478.97662 0.00000 -276.66971 0.00000 DYNA PRESS> 0.00000 -142.94998 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 -408.64219 234.93344 -643.57563 284.53402 DYNA PROP> 21.63069 -406.72391 242.17008 1.91829 388.56813 DYNA INTERN> 82.35006 118.35197 0.00000 30.92666 39.17521 DYNA EXTERN> -154.56755 -484.69074 0.00000 -275.12124 0.00000 DYNA PRESS> 0.00000 -259.04542 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 -408.70271 234.60919 -643.31189 284.14131 DYNA PROP> 21.01758 -406.74007 241.68334 1.96264 2.24260 DYNA INTERN> 77.85735 124.44858 0.00000 36.07177 30.97520 DYNA EXTERN> -150.40712 -486.14421 0.00000 -276.11346 0.00000 DYNA PRESS> 0.00000 -1.49506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.87975 242.90337 -651.78313 294.18662 AVER PROP> 20.78255 -406.62141 249.67840 2.25834 261.00395 AVER INTERN> 79.00674 110.12085 0.00000 36.70691 33.40968 AVER EXTERN> -158.17379 -479.54502 0.00000 -273.30850 0.00000 AVER PRESS> 0.00000 -174.00264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 752.00000 0.37219 8.07806 8.28725 9.78355 FLUC PROP> 0.57648 0.12050 7.85106 0.37819 241.45397 FLUC INTERN> 6.11968 6.78954 0.00000 5.12359 3.82036 FLUC EXTERN> 6.71874 6.64924 0.00000 4.38614 0.00000 FLUC PRESS> 0.00000 160.96931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.61591005E-04 -2.61591005E-04 E AT STEP 0 : -406.49048 -406.49048 CORR. COEFFICIENT : -0.62669236 -0.62669236 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.70271 234.60919 -643.31189 284.14131 DYNA PROP> 21.01758 -405.42549 241.68334 3.27722 2.24260 DYNA INTERN> 77.85735 124.44858 0.00000 36.07177 30.97520 DYNA EXTERN> -150.40712 -486.14421 0.00000 -276.11346 0.00000 DYNA PRESS> 0.00000 -1.49506 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 -409.80257 264.22422 -674.02679 320.00884 DYNA PROP> 19.49473 -406.58856 270.43847 3.21402 567.74535 DYNA INTERN> 71.08918 107.59900 0.00000 27.27235 25.63218 DYNA EXTERN> -150.54222 -476.63386 0.00000 -278.44341 0.00000 DYNA PRESS> 0.00000 -378.49690 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 -408.60109 246.47890 -655.07999 298.51702 DYNA PROP> 22.08538 -406.60771 254.03017 1.99338 179.39093 DYNA INTERN> 80.94164 118.32351 0.00000 33.37108 33.39248 DYNA EXTERN> -158.52519 -487.21142 0.00000 -275.37210 0.00000 DYNA PRESS> 0.00000 -119.59395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.60109 246.47890 -655.07999 298.51702 DYNA PROP> 22.08538 -404.34422 254.03017 4.25687 179.39093 DYNA INTERN> 80.94164 118.32351 0.00000 33.37108 33.39248 DYNA EXTERN> -158.52519 -487.21142 0.00000 -275.37210 0.00000 DYNA PRESS> 0.00000 -119.59395 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 -409.17969 244.18351 -653.36320 295.73702 DYNA PROP> 20.91913 -406.60623 251.05893 2.57346 386.92037 DYNA INTERN> 82.17675 103.88703 0.00000 43.87775 37.04802 DYNA EXTERN> -164.13688 -481.53734 0.00000 -274.67853 0.00000 DYNA PRESS> 0.00000 -257.94692 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 -409.23616 266.09968 -675.33583 322.28026 DYNA PROP> 21.12230 -406.62335 273.02815 2.61281 491.47887 DYNA INTERN> 77.56922 99.87563 0.00000 35.12131 34.56398 DYNA EXTERN> -165.77705 -483.79061 0.00000 -272.89832 0.00000 DYNA PRESS> 0.00000 -327.65258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.23616 266.09968 -675.33583 322.28026 DYNA PROP> 21.12230 -409.01831 273.02815 0.21785 491.47887 DYNA INTERN> 77.56922 99.87563 0.00000 35.12131 34.56398 DYNA EXTERN> -165.77705 -483.79061 0.00000 -272.89832 0.00000 DYNA PRESS> 0.00000 -327.65258 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 -408.77364 247.61661 -656.39026 299.89494 DYNA PROP> 21.32914 -406.64739 255.06926 2.12625 314.99838 DYNA INTERN> 75.77182 116.41008 0.00000 33.15845 28.47697 DYNA EXTERN> -162.46309 -474.98314 0.00000 -272.76134 0.00000 DYNA PRESS> 0.00000 -209.99892 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 -409.34117 261.35362 -670.69479 316.53219 DYNA PROP> 21.68093 -406.76913 268.62873 2.57204 229.05467 DYNA INTERN> 81.00510 103.94099 0.00000 30.10095 33.29584 DYNA EXTERN> -149.80249 -496.50820 0.00000 -272.72698 0.00000 DYNA PRESS> 0.00000 -152.70312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.34117 261.35362 -670.69479 316.53219 DYNA PROP> 21.68093 -405.41246 268.62873 3.92871 229.05467 DYNA INTERN> 81.00510 103.94099 0.00000 30.10095 33.29584 DYNA EXTERN> -149.80249 -496.50820 0.00000 -272.72698 0.00000 DYNA PRESS> 0.00000 -152.70312 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 -409.34110 241.20432 -650.54543 292.12885 DYNA PROP> 21.46919 -406.63281 248.20926 2.70829 112.98702 DYNA INTERN> 80.34557 112.32023 0.00000 36.93854 33.67706 DYNA EXTERN> -154.12869 -486.75323 0.00000 -272.94492 0.00000 DYNA PRESS> 0.00000 -75.32468 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 -408.63895 231.38279 -640.02174 280.23373 DYNA PROP> 22.14095 -406.66394 239.05967 1.97501 34.99180 DYNA INTERN> 79.89731 109.40039 0.00000 33.87343 35.04061 DYNA EXTERN> -157.27994 -466.55849 0.00000 -274.39505 0.00000 DYNA PRESS> 0.00000 -23.32787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.63895 231.38279 -640.02174 280.23373 DYNA PROP> 22.14095 -405.09720 239.05967 3.54175 34.99180 DYNA INTERN> 79.89731 109.40039 0.00000 33.87343 35.04061 DYNA EXTERN> -157.27994 -466.55849 0.00000 -274.39505 0.00000 DYNA PRESS> 0.00000 -23.32787 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 -408.86552 240.06600 -648.93152 290.75020 DYNA PROP> 22.14965 -406.51676 247.52678 2.34876 606.24975 DYNA INTERN> 93.59960 108.52539 0.00000 39.78747 33.58079 DYNA EXTERN> -160.66495 -489.93596 0.00000 -273.82386 0.00000 DYNA PRESS> 0.00000 -404.16650 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 -408.89306 235.29001 -644.18307 284.96587 DYNA PROP> 22.11086 -406.54552 242.80634 2.34754 695.09560 DYNA INTERN> 90.36547 110.20091 0.00000 37.37293 28.67783 DYNA EXTERN> -158.67076 -477.19049 0.00000 -274.93897 0.00000 DYNA PRESS> 0.00000 -463.39707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.02617 244.60036 -653.62654 296.24188 AVER PROP> 21.33107 -406.62728 251.79694 2.39889 248.23443 AVER INTERN> 79.79070 109.97729 0.00000 36.92545 32.49487 AVER EXTERN> -156.39093 -482.66454 0.00000 -273.75938 0.00000 AVER PRESS> 0.00000 -165.48962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 754.00000 0.37600 9.23589 9.46094 11.18583 FLUC PROP> 0.65488 0.07297 9.02979 0.40128 255.88797 FLUC INTERN> 6.40290 7.02687 0.00000 5.66420 3.75623 FLUC EXTERN> 6.87943 6.91701 0.00000 1.77421 0.00000 FLUC PRESS> 0.00000 170.59198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11838787E-05 2.11838787E-05 E AT STEP 0 : -406.63789 -406.63789 CORR. COEFFICIENT : 8.38015529E-02 8.38015529E-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> 377000 754.00000 -408.89306 235.29001 -644.18307 284.96587 DYNA PROP> 22.11086 -405.12391 242.80634 3.76915 695.09560 DYNA INTERN> 90.36547 110.20091 0.00000 37.37293 28.67783 DYNA EXTERN> -158.67076 -477.19049 0.00000 -274.93897 0.00000 DYNA PRESS> 0.00000 -463.39707 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 -408.98120 234.80929 -643.79049 284.38365 DYNA PROP> 21.83730 -406.60675 242.21473 2.37445 205.82528 DYNA INTERN> 86.08497 104.26471 0.00000 34.19006 35.21710 DYNA EXTERN> -147.61534 -481.88003 0.00000 -274.05197 0.00000 DYNA PRESS> 0.00000 -137.21685 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 -409.04045 244.47411 -653.51456 296.08897 DYNA PROP> 21.33133 -406.51745 251.45560 2.52300 -172.98617 DYNA INTERN> 73.84582 102.65001 0.00000 40.05712 36.49786 DYNA EXTERN> -145.50835 -487.02311 0.00000 -274.03391 0.00000 DYNA PRESS> 0.00000 115.32411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.04045 244.47411 -653.51456 296.08897 DYNA PROP> 21.33133 -405.74426 251.45560 3.29619 -172.98617 DYNA INTERN> 73.84582 102.65001 0.00000 40.05712 36.49786 DYNA EXTERN> -145.50835 -487.02311 0.00000 -274.03391 0.00000 DYNA PRESS> 0.00000 115.32411 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 -408.82464 248.81732 -657.64196 301.34915 DYNA PROP> 20.96530 -406.62174 255.91784 2.20290 308.90843 DYNA INTERN> 78.35404 103.87645 0.00000 40.00581 33.06296 DYNA EXTERN> -157.25728 -482.05133 0.00000 -273.63262 0.00000 DYNA PRESS> 0.00000 -205.93895 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 -409.31327 250.25874 -659.57201 303.09489 DYNA PROP> 20.80133 -406.51259 256.88997 2.80068 245.99144 DYNA INTERN> 82.47865 110.35347 0.00000 28.19267 37.74256 DYNA EXTERN> -159.72300 -486.25910 0.00000 -272.35726 0.00000 DYNA PRESS> 0.00000 -163.99429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31327 250.25874 -659.57201 303.09489 DYNA PROP> 20.80133 -405.84391 256.88997 3.46936 245.99144 DYNA INTERN> 82.47865 110.35347 0.00000 28.19267 37.74256 DYNA EXTERN> -159.72300 -486.25910 0.00000 -272.35726 0.00000 DYNA PRESS> 0.00000 -163.99429 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 -408.87246 252.84141 -661.71387 306.22283 DYNA PROP> 21.18411 -406.50721 259.89078 2.36525 -173.95428 DYNA INTERN> 75.36913 104.63513 0.00000 35.10836 38.67999 DYNA EXTERN> -156.88394 -489.12318 0.00000 -269.49937 0.00000 DYNA PRESS> 0.00000 115.96952 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 -409.43062 248.44460 -657.87522 300.89774 DYNA PROP> 19.98733 -406.44986 254.78863 2.98076 364.36545 DYNA INTERN> 70.02566 104.17803 0.00000 47.81336 30.30764 DYNA EXTERN> -165.29203 -474.52314 0.00000 -270.38474 0.00000 DYNA PRESS> 0.00000 -242.91030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.43062 248.44460 -657.87522 300.89774 DYNA PROP> 19.98733 -408.03056 254.78863 1.40006 364.36545 DYNA INTERN> 70.02566 104.17803 0.00000 47.81336 30.30764 DYNA EXTERN> -165.29203 -474.52314 0.00000 -270.38474 0.00000 DYNA PRESS> 0.00000 -242.91030 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 -408.80236 244.53386 -653.33622 296.16134 DYNA PROP> 21.22103 -406.63297 251.77577 2.16939 440.86953 DYNA INTERN> 85.07749 93.55674 0.00000 34.78772 35.58664 DYNA EXTERN> -154.05875 -474.86195 0.00000 -273.42412 0.00000 DYNA PRESS> 0.00000 -293.91302 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 -408.51025 215.94402 -624.45427 261.53543 DYNA PROP> 22.47583 -406.56717 223.77028 1.94308 521.80175 DYNA INTERN> 91.94499 109.28159 0.00000 45.83895 34.41312 DYNA EXTERN> -151.55554 -482.57053 0.00000 -271.80684 0.00000 DYNA PRESS> 0.00000 -347.86783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.51025 215.94402 -624.45427 261.53543 DYNA PROP> 22.47583 -407.49628 223.77028 1.01397 521.80175 DYNA INTERN> 91.94499 109.28159 0.00000 45.83895 34.41312 DYNA EXTERN> -151.55554 -482.57053 0.00000 -271.80684 0.00000 DYNA PRESS> 0.00000 -347.86783 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 -408.63290 238.46955 -647.10245 288.81670 DYNA PROP> 21.72092 -406.33537 245.78541 2.29752 -254.30632 DYNA INTERN> 74.96149 114.88581 0.00000 33.57628 36.73875 DYNA EXTERN> -157.68147 -477.06473 0.00000 -272.51857 0.00000 DYNA PRESS> 0.00000 169.53755 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 -409.30257 264.38966 -673.69223 320.20922 DYNA PROP> 20.12560 -406.33955 270.83930 2.96302 151.33472 DYNA INTERN> 68.70415 97.21909 0.00000 30.24245 32.77698 DYNA EXTERN> -160.18016 -471.39694 0.00000 -271.05780 0.00000 DYNA PRESS> 0.00000 -100.88981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.89182 242.64315 -651.53498 293.87145 AVER PROP> 21.20534 -406.51064 249.78596 2.38119 252.00748 AVER INTERN> 80.50668 108.45832 0.00000 37.01384 32.73201 AVER EXTERN> -157.22955 -480.56439 0.00000 -272.45188 0.00000 AVER PRESS> 0.00000 -168.00499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 756.00000 0.40688 8.76201 9.01315 10.61189 FLUC PROP> 0.68985 0.08026 8.50869 0.43819 244.56899 FLUC INTERN> 6.36479 6.45471 0.00000 4.38411 4.01169 FLUC EXTERN> 6.10574 5.29299 0.00000 1.69333 0.00000 FLUC PRESS> 0.00000 163.04600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48782169E-04 1.48782169E-04 E AT STEP 0 : -406.58510 -406.58510 CORR. COEFFICIENT : 0.53515253 0.53515253 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.30257 264.38966 -673.69223 320.20922 DYNA PROP> 20.12560 -406.60781 270.83930 2.69476 151.33472 DYNA INTERN> 68.70415 97.21909 0.00000 30.24245 32.77698 DYNA EXTERN> -160.18016 -471.39694 0.00000 -271.05780 0.00000 DYNA PRESS> 0.00000 -100.88981 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 -408.49634 245.73920 -654.23555 297.62116 DYNA PROP> 20.86041 -406.32934 252.74576 2.16700 483.35427 DYNA INTERN> 80.52745 109.81116 0.00000 34.36512 33.68794 DYNA EXTERN> -159.24387 -482.23354 0.00000 -271.14981 0.00000 DYNA PRESS> 0.00000 -322.23618 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 -409.00740 239.59540 -648.60280 290.18025 DYNA PROP> 20.10323 -406.38435 246.23319 2.62305 594.72525 DYNA INTERN> 71.62147 114.97000 0.00000 33.12691 36.49048 DYNA EXTERN> -160.70428 -471.27395 0.00000 -272.83343 0.00000 DYNA PRESS> 0.00000 -396.48350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.00740 239.59540 -648.60280 290.18025 DYNA PROP> 20.10323 -407.57864 246.23319 1.42876 594.72525 DYNA INTERN> 71.62147 114.97000 0.00000 33.12691 36.49048 DYNA EXTERN> -160.70428 -471.27395 0.00000 -272.83343 0.00000 DYNA PRESS> 0.00000 -396.48350 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 -408.43629 237.40522 -645.84151 287.52766 DYNA PROP> 21.01954 -406.41431 244.60703 2.02197 68.39283 DYNA INTERN> 74.30461 122.35985 0.00000 30.80963 30.59083 DYNA EXTERN> -157.90034 -473.63279 0.00000 -272.37330 0.00000 DYNA PRESS> 0.00000 -45.59522 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 -409.25539 250.41010 -659.66549 303.27820 DYNA PROP> 20.43129 -406.52466 256.94164 2.73074 402.86398 DYNA INTERN> 80.68738 103.68254 0.00000 35.09586 34.15162 DYNA EXTERN> -155.19918 -484.87893 0.00000 -273.20477 0.00000 DYNA PRESS> 0.00000 -268.57598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.25539 250.41010 -659.66549 303.27820 DYNA PROP> 20.43129 -408.91456 256.94164 0.34084 402.86398 DYNA INTERN> 80.68738 103.68254 0.00000 35.09586 34.15162 DYNA EXTERN> -155.19918 -484.87893 0.00000 -273.20477 0.00000 DYNA PRESS> 0.00000 -268.57598 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 -409.19744 245.60674 -654.80418 297.46073 DYNA PROP> 21.09138 -406.68194 252.30228 2.51550 488.85367 DYNA INTERN> 89.51490 106.32344 0.00000 32.48862 34.68564 DYNA EXTERN> -162.27724 -481.88586 0.00000 -273.65368 0.00000 DYNA PRESS> 0.00000 -325.90244 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 -409.17710 250.81270 -659.98980 303.76581 DYNA PROP> 20.29192 -406.33766 257.27912 2.83944 -119.09134 DYNA INTERN> 73.42591 110.88532 0.00000 35.83307 32.47358 DYNA EXTERN> -152.97862 -493.83449 0.00000 -265.79458 0.00000 DYNA PRESS> 0.00000 79.39423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17710 250.81270 -659.98980 303.76581 DYNA PROP> 20.29192 -407.02358 257.27912 2.15352 -119.09134 DYNA INTERN> 73.42591 110.88532 0.00000 35.83307 32.47358 DYNA EXTERN> -152.97862 -493.83449 0.00000 -265.79458 0.00000 DYNA PRESS> 0.00000 79.39423 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 -408.06976 237.76131 -645.83107 287.95893 DYNA PROP> 21.25360 -406.22098 245.05810 1.84878 130.81387 DYNA INTERN> 76.56847 123.13849 0.00000 42.56222 33.92245 DYNA EXTERN> -148.66695 -509.71967 0.00000 -263.63607 0.00000 DYNA PRESS> 0.00000 -87.20925 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 -408.61334 248.16293 -656.77628 300.55660 DYNA PROP> 20.69676 -406.27163 254.92444 2.34172 31.71208 DYNA INTERN> 81.42094 112.74099 0.00000 38.77887 28.92601 DYNA EXTERN> -163.65335 -486.94505 0.00000 -268.04469 0.00000 DYNA PRESS> 0.00000 -21.14139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.61334 248.16293 -656.77628 300.55660 DYNA PROP> 20.69676 -407.90450 254.92444 0.70884 31.71208 DYNA INTERN> 81.42094 112.74099 0.00000 38.77887 28.92601 DYNA EXTERN> -163.65335 -486.94505 0.00000 -268.04469 0.00000 DYNA PRESS> 0.00000 -21.14139 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 -408.32846 232.11165 -640.44011 281.11648 DYNA PROP> 21.35691 -406.41469 239.39102 1.91376 15.87170 DYNA INTERN> 81.99404 118.31467 0.00000 32.73446 32.79900 DYNA EXTERN> -148.11632 -483.55814 0.00000 -274.60780 0.00000 DYNA PRESS> 0.00000 -10.58113 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 -408.20587 221.08279 -629.28867 267.75914 DYNA PROP> 22.17150 -406.37216 228.51889 1.83371 702.15501 DYNA INTERN> 93.56689 107.23971 0.00000 31.91542 33.66408 DYNA EXTERN> -153.80561 -467.50832 0.00000 -274.36083 0.00000 DYNA PRESS> 0.00000 -468.10334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.69548 242.75473 -651.45021 294.00659 AVER PROP> 20.90259 -406.39771 249.64928 2.29777 232.97851 AVER INTERN> 78.89784 110.64952 0.00000 35.11041 32.16166 AVER EXTERN> -156.16744 -481.68958 0.00000 -270.41262 0.00000 AVER PRESS> 0.00000 -155.31901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 758.00000 0.45933 9.48935 9.74251 11.49280 FLUC PROP> 0.73063 0.13136 9.24312 0.48506 273.43362 FLUC INTERN> 6.29457 7.17902 0.00000 4.59516 4.08257 FLUC EXTERN> 6.51566 9.53769 0.00000 3.60634 0.00000 FLUC PRESS> 0.00000 182.28908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37040850E-04 1.37040850E-04 E AT STEP 0 : -406.46630 -406.46630 CORR. COEFFICIENT : 0.30116443 0.30116443 VELOCITIES HAVE BEEN SCALED - 1.04933 OLD TEMPERATURE - 267.7591 NEW TEMPERATURE - 294.8288 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7010137 VELOCITY : -8.85914391E-15 -5.16460160E-14 5.98562909E-04 ANGULAR MOMENTUM : -51.544178 374.44303 -3.23549258E-10 KINETIC ENERGY : 6.30060729E-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> 379000 758.00000 -385.99007 243.29860 -629.28867 294.66528 DYNA PROP> 22.17150 -383.50458 250.74015 2.48549 704.57021 DYNA INTERN> 93.56689 107.23971 0.00000 31.91542 33.66408 DYNA EXTERN> -153.80561 -467.50832 0.00000 -274.36083 0.00000 DYNA PRESS> 0.00000 -469.71347 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 -385.67797 265.47652 -651.15449 321.52554 DYNA PROP> 22.24152 -383.60270 272.91637 2.07527 195.02362 DYNA INTERN> 86.93697 104.16606 0.00000 35.85638 36.48401 DYNA EXTERN> -160.43323 -486.97809 0.00000 -267.18660 0.00000 DYNA PRESS> 0.00000 -130.01575 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 -385.56912 241.35226 -626.92138 292.30802 DYNA PROP> 22.65984 -383.61848 248.89951 1.95064 716.08199 DYNA INTERN> 96.49674 112.49604 0.00000 43.16277 36.33343 DYNA EXTERN> -167.02768 -479.16590 0.00000 -269.21679 0.00000 DYNA PRESS> 0.00000 -477.38799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97374 OLD TEMPERATURE - 292.3080 NEW TEMPERATURE - 277.1568 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6992209 VELOCITY : -2.79951170E-15 -2.23486186E-15 -1.48104155E-04 ANGULAR MOMENTUM : 15.022219 4.8302672 5.49633252E-12 KINETIC ENERGY : 3.85742325E-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> 379200 758.40000 -398.07934 228.84204 -626.92138 277.15656 DYNA PROP> 22.65984 -395.56421 236.38775 2.51512 714.94065 DYNA INTERN> 96.49674 112.49604 0.00000 43.16277 36.33343 DYNA EXTERN> -167.02768 -479.16590 0.00000 -269.21679 0.00000 DYNA PRESS> 0.00000 -476.62710 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 -399.46559 252.47336 -651.93895 305.77707 DYNA PROP> 21.12171 -396.40440 259.13965 3.06119 134.52887 DYNA INTERN> 80.56843 103.60466 0.00000 27.58033 36.17725 DYNA EXTERN> -149.51035 -479.67854 0.00000 -270.68073 0.00000 DYNA PRESS> 0.00000 -89.68592 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 -398.79555 245.78297 -644.57852 297.67416 DYNA PROP> 21.59422 -396.51138 252.91177 2.28417 262.20847 DYNA INTERN> 84.47587 110.45688 0.00000 38.37749 34.25531 DYNA EXTERN> -156.62990 -483.10174 0.00000 -272.41243 0.00000 DYNA PRESS> 0.00000 -174.80565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99171 OLD TEMPERATURE - 297.6742 NEW TEMPERATURE - 292.7582 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7034324 VELOCITY : -5.80483271E-15 1.07323874E-18 -1.16068649E-03 ANGULAR MOMENTUM : -9.1284427 9.3039167 3.68421482E-12 KINETIC ENERGY : 2.36915060E-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> 379400 758.80000 -402.85705 241.72147 -644.57852 292.75518 DYNA PROP> 21.59422 -400.47864 248.84913 2.37841 261.67131 DYNA INTERN> 84.47587 110.45688 0.00000 38.37749 34.25531 DYNA EXTERN> -156.62990 -483.10174 0.00000 -272.41243 0.00000 DYNA PRESS> 0.00000 -174.44754 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 -403.30282 264.74636 -668.04918 320.64122 DYNA PROP> 20.81989 -400.49088 271.41559 2.81194 -28.54763 DYNA INTERN> 70.94525 105.68095 0.00000 29.26750 36.41569 DYNA EXTERN> -157.37983 -480.58723 0.00000 -272.39149 0.00000 DYNA PRESS> 0.00000 19.03175 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 -402.97198 248.87488 -651.84686 301.41885 DYNA PROP> 20.88850 -400.49635 255.78824 2.47563 -137.99377 DYNA INTERN> 74.83310 104.13819 0.00000 38.88417 34.92881 DYNA EXTERN> -153.47979 -476.56898 0.00000 -274.58236 0.00000 DYNA PRESS> 0.00000 91.99584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97198 248.87488 -651.84686 301.41885 DYNA PROP> 20.88850 -401.43080 255.78824 1.54118 -137.99377 DYNA INTERN> 74.83310 104.13819 0.00000 38.88417 34.92881 DYNA EXTERN> -153.47979 -476.56898 0.00000 -274.58236 0.00000 DYNA PRESS> 0.00000 91.99584 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 -402.97036 258.32894 -661.29930 312.86892 DYNA PROP> 21.20480 -400.43207 265.43198 2.53829 545.08316 DYNA INTERN> 85.65182 101.76995 0.00000 43.94134 30.58664 DYNA EXTERN> -168.62443 -480.21327 0.00000 -274.41135 0.00000 DYNA PRESS> 0.00000 -363.38878 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 -402.44502 255.25767 -657.70270 309.14923 DYNA PROP> 21.32219 -400.47681 262.45416 1.96821 20.43255 DYNA INTERN> 79.51152 103.88888 0.00000 43.78857 33.86346 DYNA EXTERN> -154.55164 -494.23526 0.00000 -269.96823 0.00000 DYNA PRESS> 0.00000 -13.62170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97878 OLD TEMPERATURE - 309.1492 NEW TEMPERATURE - 296.1672 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7248063 VELOCITY : -3.90507387E-15 7.93401211E-15 -2.27842334E-03 ANGULAR MOMENTUM : -6.9407358 7.9800989 1.75061466E-11 KINETIC ENERGY : 9.12917751E-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> 379800 759.60000 -413.17321 244.52948 -657.70270 296.15604 DYNA PROP> 21.32219 -410.77442 251.72356 2.39879 19.14945 DYNA INTERN> 79.51152 103.88888 0.00000 43.78857 33.86346 DYNA EXTERN> -154.55164 -494.23526 0.00000 -269.96823 0.00000 DYNA PRESS> 0.00000 -12.76630 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 -413.20040 239.33203 -652.53243 289.86127 DYNA PROP> 21.68637 -411.46498 246.54745 1.73542 1016.74701 DYNA INTERN> 91.50960 99.67612 0.00000 38.53227 35.76000 DYNA EXTERN> -165.81193 -480.91017 0.00000 -271.28832 0.00000 DYNA PRESS> 0.00000 -677.83134 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 -413.57460 239.79400 -653.36860 290.42077 DYNA PROP> 20.83330 -411.48237 246.64524 2.09222 394.78504 DYNA INTERN> 83.56884 103.74097 0.00000 37.32374 34.48235 DYNA EXTERN> -149.09061 -492.30599 0.00000 -271.08789 0.00000 DYNA PRESS> 0.00000 -263.19002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.82648 249.63309 -650.45956 302.33714 AVER PROP> 21.24590 -398.47165 256.69713 2.35482 248.86744 AVER INTERN> 81.92496 109.62113 0.00000 36.55488 33.45822 AVER EXTERN> -157.04220 -483.97791 0.00000 -270.99864 0.00000 AVER PRESS> 0.00000 -165.91162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 760.00000 8.89009 9.86533 10.77865 11.94816 FLUC PROP> 0.75306 8.93368 9.72610 0.44535 270.85456 FLUC INTERN> 6.65742 7.31664 0.00000 3.63260 4.24616 FLUC EXTERN> 6.04462 7.45725 0.00000 2.69443 0.00000 FLUC PRESS> 0.00000 180.56970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.85510534E-02 -2.85510534E-02 E AT STEP 0 : -384.18185 -384.18185 CORR. COEFFICIENT : -0.92257383 -0.92257383 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.57460 239.79400 -653.36860 290.42077 DYNA PROP> 20.83330 -410.27634 246.64524 3.29826 394.78504 DYNA INTERN> 83.56884 103.74097 0.00000 37.32374 34.48235 DYNA EXTERN> -149.09061 -492.30599 0.00000 -271.08789 0.00000 DYNA PRESS> 0.00000 -263.19002 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 -413.83825 241.75698 -655.59524 292.79819 DYNA PROP> 20.42693 -411.53009 248.44702 2.30816 479.84864 DYNA INTERN> 82.13725 102.35433 0.00000 40.66967 33.92424 DYNA EXTERN> -159.92794 -481.91002 0.00000 -272.84277 0.00000 DYNA PRESS> 0.00000 -319.89909 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 -413.71891 250.34712 -664.06604 303.20193 DYNA PROP> 20.61921 -411.57209 257.18596 2.14682 383.64445 DYNA INTERN> 70.33865 117.76323 0.00000 30.85792 33.74132 DYNA EXTERN> -165.75444 -477.37363 0.00000 -273.63909 0.00000 DYNA PRESS> 0.00000 -255.76297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.71891 250.34712 -664.06604 303.20193 DYNA PROP> 20.61921 -410.90132 257.18596 2.81760 383.64445 DYNA INTERN> 70.33865 117.76323 0.00000 30.85792 33.74132 DYNA EXTERN> -165.75444 -477.37363 0.00000 -273.63909 0.00000 DYNA PRESS> 0.00000 -255.76297 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 -413.92214 241.36621 -655.28835 292.32491 DYNA PROP> 20.13056 -411.52738 247.97524 2.39476 327.74750 DYNA INTERN> 75.65479 109.75841 0.00000 42.00203 32.56585 DYNA EXTERN> -161.30770 -476.76411 0.00000 -277.19761 0.00000 DYNA PRESS> 0.00000 -218.49833 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 -413.37151 243.06527 -656.43677 294.38269 DYNA PROP> 21.00760 -411.52221 250.13991 1.84930 141.71703 DYNA INTERN> 85.40283 105.21583 0.00000 37.02220 31.62465 DYNA EXTERN> -162.81068 -477.56645 0.00000 -275.32515 0.00000 DYNA PRESS> 0.00000 -94.47802 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> 380400 760.80000 -413.37151 243.06527 -656.43677 294.38269 DYNA PROP> 21.00760 -409.88805 250.13991 3.48345 141.71703 DYNA INTERN> 85.40283 105.21583 0.00000 37.02220 31.62465 DYNA EXTERN> -162.81068 -477.56645 0.00000 -275.32515 0.00000 DYNA PRESS> 0.00000 -94.47802 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 -414.25407 256.68753 -670.94160 310.88096 DYNA PROP> 19.79033 -411.31049 262.84926 2.94358 152.28080 DYNA INTERN> 69.90227 96.19154 0.00000 32.07988 36.33818 DYNA EXTERN> -159.35784 -474.44575 0.00000 -271.64987 0.00000 DYNA PRESS> 0.00000 -101.52053 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 -413.38734 239.54538 -652.93272 290.11966 DYNA PROP> 21.31065 -411.51407 246.54636 1.87326 674.57749 DYNA INTERN> 79.40908 114.83970 0.00000 34.61775 32.85867 DYNA EXTERN> -169.00513 -472.60286 0.00000 -273.04994 0.00000 DYNA PRESS> 0.00000 -449.71833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.38734 239.54538 -652.93272 290.11966 DYNA PROP> 21.31065 -412.36871 246.54636 1.01863 674.57749 DYNA INTERN> 79.40908 114.83970 0.00000 34.61775 32.85867 DYNA EXTERN> -169.00513 -472.60286 0.00000 -273.04994 0.00000 DYNA PRESS> 0.00000 -449.71833 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 -413.78098 240.32214 -654.10312 291.06042 DYNA PROP> 20.73440 -411.45433 247.09231 2.32665 541.09539 DYNA INTERN> 83.73421 109.86092 0.00000 32.59806 33.75218 DYNA EXTERN> -155.30550 -494.08890 0.00000 -264.65409 0.00000 DYNA PRESS> 0.00000 -360.73026 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 -413.37126 233.42852 -646.79978 282.71138 DYNA PROP> 21.60231 -411.66630 240.61358 1.70496 462.67973 DYNA INTERN> 83.90250 111.30397 0.00000 37.99839 37.72832 DYNA EXTERN> -159.81100 -485.45897 0.00000 -272.46298 0.00000 DYNA PRESS> 0.00000 -308.45316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.37126 233.42852 -646.79978 282.71138 DYNA PROP> 21.60231 -412.23498 240.61358 1.13628 462.67973 DYNA INTERN> 83.90250 111.30397 0.00000 37.99839 37.72832 DYNA EXTERN> -159.81100 -485.45897 0.00000 -272.46298 0.00000 DYNA PRESS> 0.00000 -308.45316 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 -413.66571 238.98042 -652.64613 289.43543 DYNA PROP> 21.05476 -411.48313 245.99477 2.18257 36.13278 DYNA INTERN> 80.11725 112.86010 0.00000 42.29786 30.61935 DYNA EXTERN> -151.76914 -498.98318 0.00000 -267.78836 0.00000 DYNA PRESS> 0.00000 -24.08852 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 -413.44412 235.77701 -649.22113 285.55569 DYNA PROP> 21.07875 -411.38212 242.94963 2.06200 385.86583 DYNA INTERN> 77.86683 115.32853 0.00000 46.41566 30.22550 DYNA EXTERN> -153.73823 -497.26199 0.00000 -268.05743 0.00000 DYNA PRESS> 0.00000 -257.24389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.75652 241.64835 -655.40487 292.66662 AVER PROP> 20.73784 -411.50062 248.41809 2.25590 256.19186 AVER INTERN> 79.56738 107.98339 0.00000 36.52898 33.30485 AVER EXTERN> -158.07101 -483.31372 0.00000 -271.40473 0.00000 AVER PRESS> 0.00000 -170.79457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 762.00000 0.39317 8.43899 8.68891 10.22068 FLUC PROP> 0.66201 0.08003 8.19564 0.42323 278.49758 FLUC INTERN> 6.44502 6.90975 0.00000 4.01742 3.89584 FLUC EXTERN> 6.09232 7.83711 0.00000 3.27596 0.00000 FLUC PRESS> 0.00000 185.66505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71421470E-05 1.71421470E-05 E AT STEP 0 : -411.50920 -411.50920 CORR. COEFFICIENT : 6.18341734E-02 6.18341734E-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> 381000 762.00000 -413.44412 235.77701 -649.22113 285.55569 DYNA PROP> 21.07875 -411.63017 242.94963 1.81395 385.86583 DYNA INTERN> 77.86683 115.32853 0.00000 46.41566 30.22550 DYNA EXTERN> -153.73823 -497.26199 0.00000 -268.05743 0.00000 DYNA PRESS> 0.00000 -257.24389 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 -413.71612 241.29635 -655.01247 292.24031 DYNA PROP> 20.66836 -411.24807 248.21381 2.46805 128.11026 DYNA INTERN> 72.99034 114.40637 0.00000 40.41012 40.28471 DYNA EXTERN> -163.24248 -493.53922 0.00000 -266.32230 0.00000 DYNA PRESS> 0.00000 -85.40684 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 -413.78682 234.49322 -648.28004 284.00086 DYNA PROP> 20.60469 -411.38871 241.37516 2.39810 183.29198 DYNA INTERN> 69.21356 107.54427 0.00000 42.08348 40.29426 DYNA EXTERN> -163.65434 -475.05671 0.00000 -268.70455 0.00000 DYNA PRESS> 0.00000 -122.19465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04339 OLD TEMPERATURE - 284.0009 NEW TEMPERATURE - 309.1819 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8321701 VELOCITY : 1.07794205E-14 3.86239684E-15 5.31903190E-03 ANGULAR MOMENTUM : 237.50308 232.00687 1.21377842E-10 KINETIC ENERGY : 4.97539996E-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> 381200 762.40000 -393.13006 255.14998 -648.28004 309.01880 DYNA PROP> 20.60469 -390.83578 262.03785 2.29427 185.81813 DYNA INTERN> 69.21356 107.54427 0.00000 42.08348 40.29426 DYNA EXTERN> -163.65434 -475.05671 0.00000 -268.70455 0.00000 DYNA PRESS> 0.00000 -123.87875 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 -392.18229 237.50142 -629.68372 287.64417 DYNA PROP> 21.68861 -390.41476 245.25802 1.76753 216.60207 DYNA INTERN> 81.41970 105.50454 0.00000 48.55038 38.58830 DYNA EXTERN> -164.60224 -465.28091 0.00000 -273.86349 0.00000 DYNA PRESS> 0.00000 -144.40138 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 -392.42911 253.91294 -646.34206 307.52059 DYNA PROP> 21.12599 -390.31855 261.03009 2.11056 116.12605 DYNA INTERN> 69.14786 121.49203 0.00000 41.47820 40.13414 DYNA EXTERN> -159.03530 -491.06105 0.00000 -268.49794 0.00000 DYNA PRESS> 0.00000 -77.41736 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> 381400 762.80000 -392.42911 253.91294 -646.34206 307.52059 DYNA PROP> 21.12599 -389.76416 261.03009 2.66495 116.12605 DYNA INTERN> 69.14786 121.49203 0.00000 41.47820 40.13414 DYNA EXTERN> -159.03530 -491.06105 0.00000 -268.49794 0.00000 DYNA PRESS> 0.00000 -77.41736 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 -392.46987 243.21504 -635.68491 294.56408 DYNA PROP> 21.29674 -390.38618 250.52599 2.08369 147.31946 DYNA INTERN> 77.01385 118.18493 0.00000 41.91812 38.51540 DYNA EXTERN> -168.64524 -468.16526 0.00000 -274.50673 0.00000 DYNA PRESS> 0.00000 -98.21297 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 -393.28116 247.75348 -641.03464 300.06071 DYNA PROP> 20.68147 -390.32001 254.44283 2.96115 486.40134 DYNA INTERN> 79.32420 117.33948 0.00000 33.28571 34.51659 DYNA EXTERN> -161.21603 -473.81713 0.00000 -270.46746 0.00000 DYNA PRESS> 0.00000 -324.26756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.28116 247.75348 -641.03464 300.06071 DYNA PROP> 20.68147 -392.55224 254.44283 0.72892 486.40134 DYNA INTERN> 79.32420 117.33948 0.00000 33.28571 34.51659 DYNA EXTERN> -161.21603 -473.81713 0.00000 -270.46746 0.00000 DYNA PRESS> 0.00000 -324.26756 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 -392.75335 241.10018 -633.85353 292.00271 DYNA PROP> 20.77994 -390.46412 248.21118 2.28923 72.77603 DYNA INTERN> 76.58138 120.72747 0.00000 42.50919 33.64179 DYNA EXTERN> -162.79097 -468.96090 0.00000 -275.56147 0.00000 DYNA PRESS> 0.00000 -48.51735 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 -392.68820 247.49414 -640.18234 299.74661 DYNA PROP> 21.49845 -390.60275 254.84970 2.08545 117.45277 DYNA INTERN> 85.89708 109.57731 0.00000 44.07560 35.73444 DYNA EXTERN> -152.69694 -488.53864 0.00000 -274.23118 0.00000 DYNA PRESS> 0.00000 -78.30184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.68820 247.49414 -640.18234 299.74661 DYNA PROP> 21.49845 -389.39469 254.84970 3.29351 117.45277 DYNA INTERN> 85.89708 109.57731 0.00000 44.07560 35.73444 DYNA EXTERN> -152.69694 -488.53864 0.00000 -274.23118 0.00000 DYNA PRESS> 0.00000 -78.30184 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 -393.02168 255.33187 -648.35355 309.23909 DYNA PROP> 21.32939 -390.46564 262.32298 2.55604 198.73870 DYNA INTERN> 80.58646 104.20758 0.00000 37.33345 37.29347 DYNA EXTERN> -149.69369 -483.20741 0.00000 -274.87340 0.00000 DYNA PRESS> 0.00000 -132.49246 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 -393.00141 256.81866 -649.82007 311.03978 DYNA PROP> 20.28919 -390.51142 263.70662 2.48999 571.03237 DYNA INTERN> 77.87180 117.31856 0.00000 47.02212 28.17751 DYNA EXTERN> -167.32110 -480.48549 0.00000 -272.40348 0.00000 DYNA PRESS> 0.00000 -380.68825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.96766 245.98303 -642.95069 297.91647 AVER PROP> 21.16961 -394.61384 253.04467 2.35382 275.00795 AVER INTERN> 81.18401 111.16920 0.00000 39.65267 34.72616 AVER EXTERN> -159.15305 -478.61262 0.00000 -271.91707 0.00000 AVER PRESS> 0.00000 -183.33863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 764.00000 8.34737 9.54442 9.58587 11.55949 FLUC PROP> 0.66651 8.35609 9.33389 0.42740 286.69258 FLUC INTERN> 6.83467 6.90561 0.00000 3.72713 3.90045 FLUC EXTERN> 6.94331 8.56915 0.00000 3.26688 0.00000 FLUC PRESS> 0.00000 191.12839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98731861E-02 1.98731861E-02 E AT STEP 0 : -404.56037 -404.56037 CORR. COEFFICIENT : 0.68655198 0.68655198 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.00141 256.81866 -649.82007 311.03978 DYNA PROP> 20.28919 -392.00916 263.70662 0.99225 571.03237 DYNA INTERN> 77.87180 117.31856 0.00000 47.02212 28.17751 DYNA EXTERN> -167.32110 -480.48549 0.00000 -272.40348 0.00000 DYNA PRESS> 0.00000 -380.68825 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 -391.71027 236.76966 -628.47993 286.75791 DYNA PROP> 22.64273 -390.42896 244.80903 1.28131 746.70556 DYNA INTERN> 100.96853 109.06243 0.00000 41.49128 36.12712 DYNA EXTERN> -158.63205 -484.31268 0.00000 -273.18455 0.00000 DYNA PRESS> 0.00000 -497.80371 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 -393.01543 264.59281 -657.60824 320.45525 DYNA PROP> 20.61443 -390.13910 271.18520 2.87632 289.92278 DYNA INTERN> 81.57561 110.42495 0.00000 36.11319 38.89411 DYNA EXTERN> -159.62917 -496.28245 0.00000 -268.70448 0.00000 DYNA PRESS> 0.00000 -193.28185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98981 OLD TEMPERATURE - 320.4553 NEW TEMPERATURE - 313.9572 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8396818 VELOCITY : 7.49524686E-15 -5.82931991E-15 -1.04350044E-03 ANGULAR MOMENTUM : 86.559455 99.791321 -1.57730548E-10 KINETIC ENERGY : 1.91490873E-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> 382200 764.40000 -398.39650 259.21174 -657.60824 313.93810 DYNA PROP> 20.61443 -396.19942 265.80292 2.19707 289.27827 DYNA INTERN> 81.57561 110.42495 0.00000 36.11319 38.89411 DYNA EXTERN> -159.62917 -496.28245 0.00000 -268.70448 0.00000 DYNA PRESS> 0.00000 -192.85218 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 -398.09115 253.78091 -651.87206 307.36068 DYNA PROP> 20.80172 -395.61340 260.64719 2.47775 572.66114 DYNA INTERN> 76.47104 115.86917 0.00000 39.07019 32.22800 DYNA EXTERN> -165.37542 -481.29081 0.00000 -268.84423 0.00000 DYNA PRESS> 0.00000 -381.77409 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 -398.24499 262.79493 -661.03992 318.27780 DYNA PROP> 21.09544 -395.73793 269.59966 2.50706 -47.20234 DYNA INTERN> 88.70254 105.96680 0.00000 37.64392 26.39942 DYNA EXTERN> -164.18246 -489.21880 0.00000 -266.35135 0.00000 DYNA PRESS> 0.00000 31.46823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98532 OLD TEMPERATURE - 318.2778 NEW TEMPERATURE - 308.9994 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8366602 VELOCITY : 9.19045902E-15 4.77086188E-15 6.87423279E-04 ANGULAR MOMENTUM : 13.974442 -8.8718207 1.58011911E-11 KINETIC ENERGY : 8.31019624E-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> 382400 764.80000 -405.90709 255.13284 -661.03992 308.99803 DYNA PROP> 21.09544 -403.64072 261.93538 2.26637 -48.21949 DYNA INTERN> 88.70254 105.96680 0.00000 37.64392 26.39942 DYNA EXTERN> -164.18246 -489.21880 0.00000 -266.35135 0.00000 DYNA PRESS> 0.00000 32.14633 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 -405.58774 249.14174 -654.72948 301.74206 DYNA PROP> 20.88036 -403.43554 256.19131 2.15220 480.95775 DYNA INTERN> 85.88677 111.31589 0.00000 41.43537 31.13314 DYNA EXTERN> -166.37457 -490.91849 0.00000 -267.20759 0.00000 DYNA PRESS> 0.00000 -320.63850 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 -405.63049 246.90231 -652.53280 299.02983 DYNA PROP> 20.97276 -403.45477 253.93810 2.17572 502.33917 DYNA INTERN> 76.15592 106.65726 0.00000 39.33185 36.52619 DYNA EXTERN> -160.28492 -481.95518 0.00000 -268.96394 0.00000 DYNA PRESS> 0.00000 -334.89278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99154 OLD TEMPERATURE - 299.0298 NEW TEMPERATURE - 293.9908 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8295071 VELOCITY : 1.59723178E-15 3.93083160E-15 1.42147714E-03 ANGULAR MOMENTUM : 11.458995 13.971654 -2.91854267E-11 KINETIC ENERGY : 3.55338747E-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> 382600 765.20000 -409.79488 242.73792 -652.53280 293.98622 DYNA PROP> 20.97276 -407.44837 249.77292 2.34651 501.84603 DYNA INTERN> 76.15592 106.65726 0.00000 39.33185 36.52619 DYNA EXTERN> -160.28492 -481.95518 0.00000 -268.96394 0.00000 DYNA PRESS> 0.00000 -334.56402 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 -410.06231 245.02061 -655.08292 296.75086 DYNA PROP> 20.70448 -407.76523 251.68087 2.29708 347.02214 DYNA INTERN> 79.16224 104.57453 0.00000 34.02725 38.50006 DYNA EXTERN> -153.75030 -488.97181 0.00000 -268.62488 0.00000 DYNA PRESS> 0.00000 -231.34810 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 -410.21000 248.62513 -658.83513 301.11639 DYNA PROP> 19.88664 -407.62908 255.04990 2.58091 -165.97607 DYNA INTERN> 70.41307 106.59749 0.00000 38.33569 34.84298 DYNA EXTERN> -144.99896 -498.56272 0.00000 -265.46268 0.00000 DYNA PRESS> 0.00000 110.65072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21000 248.62513 -658.83513 301.11639 DYNA PROP> 19.88664 -408.34230 255.04990 1.86770 -165.97607 DYNA INTERN> 70.41307 106.59749 0.00000 38.33569 34.84298 DYNA EXTERN> -144.99896 -498.56272 0.00000 -265.46268 0.00000 DYNA PRESS> 0.00000 110.65072 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 -410.01660 242.45343 -652.47003 293.64168 DYNA PROP> 20.20161 -407.85740 249.29774 2.15920 315.14251 DYNA INTERN> 77.90361 112.84736 0.00000 34.47124 36.71576 DYNA EXTERN> -153.16958 -490.50821 0.00000 -270.73021 0.00000 DYNA PRESS> 0.00000 -210.09501 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 -409.89193 237.64538 -647.53730 287.81852 DYNA PROP> 20.43703 -407.50313 244.33744 2.38880 -223.63586 DYNA INTERN> 73.33408 92.29412 0.00000 47.85119 43.42808 DYNA EXTERN> -152.98741 -482.36969 0.00000 -269.08768 0.00000 DYNA PRESS> 0.00000 149.09057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.27955 247.63237 -650.91191 299.91402 AVER PROP> 20.88740 -400.97770 254.53655 2.30185 245.74844 AVER INTERN> 79.78389 110.32167 0.00000 38.90354 35.72502 AVER EXTERN> -158.56730 -488.40649 0.00000 -268.67224 0.00000 AVER PRESS> 0.00000 -163.83230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 766.00000 6.87664 9.09702 9.72332 11.01764 FLUC PROP> 0.67021 6.89975 8.91147 0.41765 278.26641 FLUC INTERN> 6.38475 6.95909 0.00000 4.42776 4.08188 FLUC EXTERN> 6.64156 5.98838 0.00000 1.97735 0.00000 FLUC PRESS> 0.00000 185.51094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24262270E-02 -2.24262270E-02 E AT STEP 0 : -389.75337 -389.75337 CORR. COEFFICIENT : -0.93827887 -0.93827887 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.89193 237.64538 -647.53730 287.81852 DYNA PROP> 20.43703 -407.49681 244.33744 2.39512 -223.63586 DYNA INTERN> 73.33408 92.29412 0.00000 47.85119 43.42808 DYNA EXTERN> -152.98741 -482.36969 0.00000 -269.08768 0.00000 DYNA PRESS> 0.00000 149.09057 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 -409.67163 232.05158 -641.72320 281.04372 DYNA PROP> 21.35370 -407.57488 239.07608 2.09674 36.14641 DYNA INTERN> 80.50707 119.86267 0.00000 38.18437 36.63527 DYNA EXTERN> -156.73007 -492.62676 0.00000 -267.55575 0.00000 DYNA PRESS> 0.00000 -24.09761 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 -410.37244 231.62786 -642.00030 280.53055 DYNA PROP> 20.89506 -407.85334 238.33957 2.51910 317.77503 DYNA INTERN> 85.34422 111.65975 0.00000 38.39035 36.53503 DYNA EXTERN> -148.75791 -490.92717 0.00000 -274.24457 0.00000 DYNA PRESS> 0.00000 -211.85002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37244 231.62786 -642.00030 280.53055 DYNA PROP> 20.89506 -406.59701 238.33957 3.77543 317.77503 DYNA INTERN> 85.34422 111.65975 0.00000 38.39035 36.53503 DYNA EXTERN> -148.75791 -490.92717 0.00000 -274.24457 0.00000 DYNA PRESS> 0.00000 -211.85002 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 -410.41480 242.74813 -653.16292 293.99859 DYNA PROP> 20.23083 -407.78397 249.21855 2.63083 156.31301 DYNA INTERN> 82.16093 106.44245 0.00000 44.93461 31.13049 DYNA EXTERN> -162.02155 -487.00619 0.00000 -268.80366 0.00000 DYNA PRESS> 0.00000 -104.20868 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 -409.68266 234.55314 -644.23580 284.07343 DYNA PROP> 20.63517 -407.79359 241.49268 1.88907 14.01853 DYNA INTERN> 71.88860 112.29810 0.00000 34.04878 41.77435 DYNA EXTERN> -157.77939 -478.69865 0.00000 -267.76759 0.00000 DYNA PRESS> 0.00000 -9.34569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.68266 234.55314 -644.23580 284.07343 DYNA PROP> 20.63517 -406.75564 241.49268 2.92702 14.01853 DYNA INTERN> 71.88860 112.29810 0.00000 34.04878 41.77435 DYNA EXTERN> -157.77939 -478.69865 0.00000 -267.76759 0.00000 DYNA PRESS> 0.00000 -9.34569 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 -409.78286 240.61562 -650.39848 291.41585 DYNA PROP> 21.18874 -407.70490 247.55625 2.07796 524.14127 DYNA INTERN> 84.78345 114.55058 0.00000 30.79635 34.97938 DYNA EXTERN> -165.52329 -484.22498 0.00000 -265.75997 0.00000 DYNA PRESS> 0.00000 -349.42751 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 -409.54635 233.36307 -642.90941 282.63210 DYNA PROP> 21.14666 -407.66254 240.49268 1.88381 326.88652 DYNA INTERN> 80.54192 116.10471 0.00000 42.67178 28.76625 DYNA EXTERN> -156.60665 -486.84736 0.00000 -267.54005 0.00000 DYNA PRESS> 0.00000 -217.92435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54635 233.36307 -642.90941 282.63210 DYNA PROP> 21.14666 -409.50117 240.49268 0.04518 326.88652 DYNA INTERN> 80.54192 116.10471 0.00000 42.67178 28.76625 DYNA EXTERN> -156.60665 -486.84736 0.00000 -267.54005 0.00000 DYNA PRESS> 0.00000 -217.92435 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 -409.85965 237.18182 -647.04147 287.25709 DYNA PROP> 20.31298 -407.71172 244.11460 2.14793 -51.45049 DYNA INTERN> 76.90219 118.25901 0.00000 38.45082 35.60216 DYNA EXTERN> -152.55881 -497.45003 0.00000 -266.24679 0.00000 DYNA PRESS> 0.00000 34.30033 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 -409.67284 243.54549 -653.21832 294.96429 DYNA PROP> 21.33768 -407.86642 250.82046 1.80642 577.26580 DYNA INTERN> 90.05794 105.99626 0.00000 35.20659 28.96085 DYNA EXTERN> -150.21277 -490.86192 0.00000 -272.36528 0.00000 DYNA PRESS> 0.00000 -384.84386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.67284 243.54549 -653.21832 294.96429 DYNA PROP> 21.33768 -406.41108 250.82046 3.26176 577.26580 DYNA INTERN> 90.05794 105.99626 0.00000 35.20659 28.96085 DYNA EXTERN> -150.21277 -490.86192 0.00000 -272.36528 0.00000 DYNA PRESS> 0.00000 -384.84386 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 -409.89264 247.52025 -657.41289 299.77823 DYNA PROP> 21.12590 -407.91400 254.69366 1.97864 501.03812 DYNA INTERN> 81.35973 97.20983 0.00000 31.17739 39.78793 DYNA EXTERN> -141.02166 -491.46364 0.00000 -274.46247 0.00000 DYNA PRESS> 0.00000 -334.02542 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 -410.58685 241.73887 -652.32572 292.77626 DYNA PROP> 20.88329 -407.93452 248.51619 2.65233 533.81811 DYNA INTERN> 81.10510 116.76755 0.00000 28.45467 36.58642 DYNA EXTERN> -159.53505 -480.38501 0.00000 -275.31941 0.00000 DYNA PRESS> 0.00000 -355.87874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.02518 242.59540 -652.62058 293.81362 AVER PROP> 20.70578 -407.75829 249.39508 2.26689 244.92281 AVER INTERN> 79.39864 110.33268 0.00000 36.05047 35.97140 AVER EXTERN> -157.00801 -487.37139 0.00000 -269.99437 0.00000 AVER PRESS> 0.00000 -163.28187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 768.00000 0.36211 8.51993 8.72233 10.31870 FLUC PROP> 0.59949 0.12011 8.30546 0.36898 251.63845 FLUC INTERN> 6.32195 7.08823 0.00000 4.71521 4.32903 FLUC EXTERN> 6.62327 6.16241 0.00000 2.95265 0.00000 FLUC PRESS> 0.00000 167.75897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16637808E-04 -1.16637808E-04 E AT STEP 0 : -407.69991 -407.69991 CORR. COEFFICIENT : -0.28033355 -0.28033355 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58685 241.73887 -652.32572 292.77626 DYNA PROP> 20.88329 -407.77714 248.51619 2.80971 533.81811 DYNA INTERN> 81.10510 116.76755 0.00000 28.45467 36.58642 DYNA EXTERN> -159.53505 -480.38501 0.00000 -275.31941 0.00000 DYNA PRESS> 0.00000 -355.87874 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 -410.76605 252.06358 -662.82964 305.28078 DYNA PROP> 20.32973 -407.76381 258.53858 3.00224 -8.16542 DYNA INTERN> 68.91834 113.27828 0.00000 29.81253 32.37530 DYNA EXTERN> -150.46197 -482.84922 0.00000 -273.90289 0.00000 DYNA PRESS> 0.00000 5.44362 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 -410.24956 237.50431 -647.75387 287.64767 DYNA PROP> 21.17605 -407.99502 244.60691 2.25453 434.14333 DYNA INTERN> 88.69275 111.15267 0.00000 32.11224 32.52206 DYNA EXTERN> -162.00556 -475.30378 0.00000 -274.92425 0.00000 DYNA PRESS> 0.00000 -289.42888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24956 237.50431 -647.75387 287.64767 DYNA PROP> 21.17605 -409.67353 244.60691 0.57603 434.14333 DYNA INTERN> 88.69275 111.15267 0.00000 32.11224 32.52206 DYNA EXTERN> -162.00556 -475.30378 0.00000 -274.92425 0.00000 DYNA PRESS> 0.00000 -289.42888 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 -410.54958 247.50677 -658.05635 299.76190 DYNA PROP> 20.87808 -408.03515 254.38700 2.51443 325.61603 DYNA INTERN> 72.00179 104.81748 0.00000 42.23190 35.12865 DYNA EXTERN> -152.07752 -488.97965 0.00000 -271.17901 0.00000 DYNA PRESS> 0.00000 -217.07735 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 -409.70556 246.53628 -656.24184 298.58652 DYNA PROP> 22.02107 -408.09024 254.21109 1.61532 262.34307 DYNA INTERN> 82.20920 113.43549 0.00000 33.41291 33.78028 DYNA EXTERN> -153.25267 -494.45356 0.00000 -271.37349 0.00000 DYNA PRESS> 0.00000 -174.89538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.70556 246.53628 -656.24184 298.58652 DYNA PROP> 22.02107 -408.53863 254.21109 1.16693 262.34307 DYNA INTERN> 82.20920 113.43549 0.00000 33.41291 33.78028 DYNA EXTERN> -153.25267 -494.45356 0.00000 -271.37349 0.00000 DYNA PRESS> 0.00000 -174.89538 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 -410.33427 247.87827 -658.21254 300.21185 DYNA PROP> 20.99510 -407.88506 254.66882 2.44921 334.92163 DYNA INTERN> 75.46546 102.11352 0.00000 42.19487 41.15623 DYNA EXTERN> -151.55195 -496.69782 0.00000 -270.89285 0.00000 DYNA PRESS> 0.00000 -223.28109 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 -409.32297 229.02166 -638.34463 277.37411 DYNA PROP> 21.58315 -407.72652 236.19417 1.59645 478.65280 DYNA INTERN> 90.94364 120.67959 0.00000 33.70178 32.73573 DYNA EXTERN> -155.12700 -493.14180 0.00000 -268.13656 0.00000 DYNA PRESS> 0.00000 -319.10187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.32297 229.02166 -638.34463 277.37411 DYNA PROP> 21.58315 -406.61655 236.19417 2.70642 478.65280 DYNA INTERN> 90.94364 120.67959 0.00000 33.70178 32.73573 DYNA EXTERN> -155.12700 -493.14180 0.00000 -268.13656 0.00000 DYNA PRESS> 0.00000 -319.10187 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 -409.95616 238.55006 -648.50622 288.91420 DYNA PROP> 20.61998 -407.74886 245.20548 2.20729 489.82606 DYNA INTERN> 78.78924 117.14956 0.00000 36.35052 36.50025 DYNA EXTERN> -157.99300 -487.29272 0.00000 -272.01007 0.00000 DYNA PRESS> 0.00000 -326.55071 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 -410.13239 245.90484 -656.03723 297.82177 DYNA PROP> 20.48770 -407.86320 252.54855 2.26919 76.41918 DYNA INTERN> 73.35175 116.34429 0.00000 30.63066 30.92012 DYNA EXTERN> -147.56048 -489.47241 0.00000 -270.25116 0.00000 DYNA PRESS> 0.00000 -50.94612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.13239 245.90484 -656.03723 297.82177 DYNA PROP> 20.48770 -406.54214 252.54855 3.59025 76.41918 DYNA INTERN> 73.35175 116.34429 0.00000 30.63066 30.92012 DYNA EXTERN> -147.56048 -489.47241 0.00000 -270.25116 0.00000 DYNA PRESS> 0.00000 -50.94612 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 -411.21366 259.14963 -670.36329 313.86288 DYNA PROP> 19.44237 -407.79396 264.97348 3.41970 -31.50041 DYNA INTERN> 69.13208 105.34552 0.00000 30.62221 39.39585 DYNA EXTERN> -149.05557 -494.64776 0.00000 -271.15561 0.00000 DYNA PRESS> 0.00000 21.00028 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 -409.88592 238.37621 -648.26213 288.70365 DYNA PROP> 21.66461 -407.68842 245.56415 2.19750 418.04421 DYNA INTERN> 91.29669 109.29144 0.00000 35.81753 36.46826 DYNA EXTERN> -166.80750 -484.27159 0.00000 -270.05695 0.00000 DYNA PRESS> 0.00000 -278.69614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.18795 242.05140 -652.23935 293.15477 AVER PROP> 20.82802 -407.89245 248.93970 2.29551 255.36089 AVER INTERN> 80.45186 109.25471 0.00000 35.51976 34.92131 AVER EXTERN> -155.33451 -485.40062 0.00000 -271.65188 0.00000 AVER PRESS> 0.00000 -170.24059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 770.00000 0.39958 7.94036 8.16175 9.61678 FLUC PROP> 0.68055 0.11486 7.67827 0.40962 232.72713 FLUC INTERN> 6.04610 6.60937 0.00000 5.54773 4.02182 FLUC EXTERN> 6.38821 7.22477 0.00000 2.10282 0.00000 FLUC PRESS> 0.00000 155.15142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.89850889E-04 1.89850889E-04 E AT STEP 0 : -407.98747 -407.98747 CORR. COEFFICIENT : 0.47713625 0.47713625 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88592 238.37621 -648.26213 288.70365 DYNA PROP> 21.66461 -407.61225 245.56415 2.27368 418.04421 DYNA INTERN> 91.29669 109.29144 0.00000 35.81753 36.46826 DYNA EXTERN> -166.80750 -484.27159 0.00000 -270.05695 0.00000 DYNA PRESS> 0.00000 -278.69614 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 -409.73068 246.51815 -656.24884 298.56457 DYNA PROP> 21.41248 -407.77673 253.81868 1.95395 224.13118 DYNA INTERN> 80.23239 108.15361 0.00000 29.74170 39.04172 DYNA EXTERN> -158.56064 -484.13029 0.00000 -270.72732 0.00000 DYNA PRESS> 0.00000 -149.42079 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 -410.67053 259.01882 -669.68934 313.70445 DYNA PROP> 20.24339 -407.74663 265.75745 2.92390 356.70641 DYNA INTERN> 70.23135 108.68027 0.00000 36.11650 37.55158 DYNA EXTERN> -164.75235 -486.81296 0.00000 -270.70373 0.00000 DYNA PRESS> 0.00000 -237.80427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.67053 259.01882 -669.68934 313.70445 DYNA PROP> 20.24339 -408.33643 265.75745 2.33410 356.70641 DYNA INTERN> 70.23135 108.68027 0.00000 36.11650 37.55158 DYNA EXTERN> -164.75235 -486.81296 0.00000 -270.70373 0.00000 DYNA PRESS> 0.00000 -237.80427 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 -409.78407 241.81160 -651.59567 292.86434 DYNA PROP> 21.57940 -407.94652 249.38266 1.83755 379.00261 DYNA INTERN> 80.67314 128.52501 0.00000 35.33254 31.32409 DYNA EXTERN> -157.08514 -499.34863 0.00000 -271.01667 0.00000 DYNA PRESS> 0.00000 -252.66840 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 -409.76741 232.09347 -641.86088 281.09446 DYNA PROP> 21.59984 -407.72213 239.37377 2.04527 -140.16801 DYNA INTERN> 80.08806 101.98877 0.00000 40.73395 36.59753 DYNA EXTERN> -143.29425 -490.82782 0.00000 -267.14711 0.00000 DYNA PRESS> 0.00000 93.44534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76741 232.09347 -641.86088 281.09446 DYNA PROP> 21.59984 -406.73116 239.37377 3.03624 -140.16801 DYNA INTERN> 80.08806 101.98877 0.00000 40.73395 36.59753 DYNA EXTERN> -143.29425 -490.82782 0.00000 -267.14711 0.00000 DYNA PRESS> 0.00000 93.44534 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 -409.80300 239.25467 -649.05767 289.76757 DYNA PROP> 21.51792 -407.72442 246.47926 2.07858 343.67337 DYNA INTERN> 83.97499 107.95263 0.00000 40.16747 39.52009 DYNA EXTERN> -167.95835 -479.27950 0.00000 -273.43501 0.00000 DYNA PRESS> 0.00000 -229.11558 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 -409.96428 247.24694 -657.21122 299.44722 DYNA PROP> 21.45110 -407.66407 254.48360 2.30022 60.55411 DYNA INTERN> 78.48297 109.95316 0.00000 37.66562 32.33441 DYNA EXTERN> -151.47760 -494.86123 0.00000 -269.30856 0.00000 DYNA PRESS> 0.00000 -40.36941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.96428 247.24694 -657.21122 299.44722 DYNA PROP> 21.45110 -405.63473 254.48360 4.32955 60.55411 DYNA INTERN> 78.48297 109.95316 0.00000 37.66562 32.33441 DYNA EXTERN> -151.47760 -494.86123 0.00000 -269.30856 0.00000 DYNA PRESS> 0.00000 -40.36941 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 -409.53840 248.86551 -658.40391 301.40751 DYNA PROP> 22.05002 -407.67804 256.47832 1.86036 134.44704 DYNA INTERN> 85.33717 108.38130 0.00000 38.27411 38.96324 DYNA EXTERN> -164.92810 -496.57926 0.00000 -267.85237 0.00000 DYNA PRESS> 0.00000 -89.63136 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 -410.08305 249.04404 -659.12709 301.62373 DYNA PROP> 20.86883 -407.67750 256.00673 2.40555 387.99221 DYNA INTERN> 76.08215 116.74854 0.00000 37.72154 32.66009 DYNA EXTERN> -164.16452 -491.89481 0.00000 -266.28009 0.00000 DYNA PRESS> 0.00000 -258.66147 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> 385800 771.60000 -410.08305 249.04404 -659.12709 301.62373 DYNA PROP> 20.86883 -407.22228 256.00673 2.86077 387.99221 DYNA INTERN> 76.08215 116.74854 0.00000 37.72154 32.66009 DYNA EXTERN> -164.16452 -491.89481 0.00000 -266.28009 0.00000 DYNA PRESS> 0.00000 -258.66147 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 -410.37667 254.07994 -664.45661 307.72284 DYNA PROP> 20.15125 -407.55814 260.76418 2.81853 426.61300 DYNA INTERN> 79.16203 106.75690 0.00000 38.82940 30.92201 DYNA EXTERN> -158.03034 -496.05786 0.00000 -266.03876 0.00000 DYNA PRESS> 0.00000 -284.40867 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 -410.52277 248.28955 -658.81232 300.70995 DYNA PROP> 20.45300 -407.96019 254.98793 2.56258 583.99103 DYNA INTERN> 82.95661 103.77489 0.00000 35.75451 40.14347 DYNA EXTERN> -166.72781 -482.04705 0.00000 -272.66694 0.00000 DYNA PRESS> 0.00000 -389.32735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.07776 244.69913 -654.77689 296.36151 AVER PROP> 21.15315 -407.72258 251.76703 2.35518 236.85066 AVER INTERN> 81.88220 108.94609 0.00000 37.65220 34.29663 AVER EXTERN> -159.45093 -488.75731 0.00000 -269.34578 0.00000 AVER PRESS> 0.00000 -157.90044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 772.00000 0.37091 8.34495 8.55093 10.10678 FLUC PROP> 0.64899 0.10792 8.13190 0.38987 313.54120 FLUC INTERN> 6.51286 6.95810 0.00000 3.95057 3.73825 FLUC EXTERN> 7.45713 6.57918 0.00000 2.61580 0.00000 FLUC PRESS> 0.00000 209.02746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19221119E-04 1.19221119E-04 E AT STEP 0 : -407.78225 -407.78225 CORR. COEFFICIENT : 0.31890116 0.31890116 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.52277 248.28955 -658.81232 300.70995 DYNA PROP> 20.45300 -411.89962 254.98793 -1.37685 583.99103 DYNA INTERN> 82.95661 103.77489 0.00000 35.75451 40.14347 DYNA EXTERN> -166.72781 -482.04705 0.00000 -272.66694 0.00000 DYNA PRESS> 0.00000 -389.32735 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 -410.23184 242.54605 -652.77789 293.75385 DYNA PROP> 21.11864 -407.98795 249.66445 2.24389 160.14270 DYNA INTERN> 75.35789 105.83030 0.00000 41.23677 31.32376 DYNA EXTERN> -146.89643 -483.19729 0.00000 -276.43290 0.00000 DYNA PRESS> 0.00000 -106.76180 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 -410.55119 260.34262 -670.89380 315.30774 DYNA PROP> 20.39884 -407.74192 266.89568 2.80927 347.38114 DYNA INTERN> 77.78036 96.70214 0.00000 38.07675 32.17602 DYNA EXTERN> -153.31539 -490.24374 0.00000 -272.06995 0.00000 DYNA PRESS> 0.00000 -231.58743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04347 OLD TEMPERATURE - 315.3077 NEW TEMPERATURE - 343.3159 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7519739 VELOCITY : -1.18141490E-14 3.43007103E-14 3.67411887E-03 ANGULAR MOMENTUM : -0.84656986 65.009186 -2.06519529E-10 KINETIC ENERGY : 2.37393715E-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> 386200 772.40000 -387.45315 283.44066 -670.89380 343.28238 DYNA PROP> 20.39884 -385.26548 290.00153 2.18767 350.47825 DYNA INTERN> 77.78036 96.70214 0.00000 38.07675 32.17602 DYNA EXTERN> -153.31539 -490.24374 0.00000 -272.06995 0.00000 DYNA PRESS> 0.00000 -233.65217 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 -385.80799 245.92661 -631.73460 297.84813 DYNA PROP> 22.91469 -384.34431 254.13810 1.46369 549.69640 DYNA INTERN> 94.36004 113.47772 0.00000 34.99298 45.35508 DYNA EXTERN> -170.18202 -475.95509 0.00000 -273.78331 0.00000 DYNA PRESS> 0.00000 -366.46426 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 -387.10122 257.28888 -644.39010 311.60928 DYNA PROP> 20.72065 -384.34045 263.99504 2.76078 -114.42048 DYNA INTERN> 70.60204 105.38265 0.00000 45.09209 38.07612 DYNA EXTERN> -157.63415 -472.69832 0.00000 -273.21054 0.00000 DYNA PRESS> 0.00000 76.28032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97269 OLD TEMPERATURE - 311.6093 NEW TEMPERATURE - 294.8236 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7555126 VELOCITY : 1.06844074E-15 -2.00758777E-16 -6.77540895E-04 ANGULAR MOMENTUM : 8.2551979 12.093379 5.75139365E-12 KINETIC ENERGY : 8.07297924E-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> 386400 772.80000 -400.96177 243.42833 -644.39010 294.82241 DYNA PROP> 20.72065 -398.72712 250.13083 2.23465 -116.26655 DYNA INTERN> 70.60204 105.38265 0.00000 45.09209 38.07612 DYNA EXTERN> -157.63415 -472.69832 0.00000 -273.21054 0.00000 DYNA PRESS> 0.00000 77.51103 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 -400.67318 240.57729 -641.25047 291.36943 DYNA PROP> 21.32115 -398.68566 247.56914 1.98753 173.72112 DYNA INTERN> 90.71639 96.01777 0.00000 43.53717 39.70859 DYNA EXTERN> -151.56416 -485.64017 0.00000 -274.02606 0.00000 DYNA PRESS> 0.00000 -115.81408 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 -400.93345 247.61962 -648.55307 299.89858 DYNA PROP> 20.22063 -398.48623 254.29079 2.44722 293.45647 DYNA INTERN> 73.71223 113.33774 0.00000 37.54678 38.13441 DYNA EXTERN> -157.16985 -482.69415 0.00000 -271.42024 0.00000 DYNA PRESS> 0.00000 -195.63765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.93345 247.61962 -648.55307 299.89858 DYNA PROP> 20.22063 -398.32081 254.29079 2.61263 293.45647 DYNA INTERN> 73.71223 113.33774 0.00000 37.54678 38.13441 DYNA EXTERN> -157.16985 -482.69415 0.00000 -271.42024 0.00000 DYNA PRESS> 0.00000 -195.63765 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 -400.60654 230.22001 -630.82655 278.82546 DYNA PROP> 21.14646 -398.29344 237.09265 2.31309 493.24964 DYNA INTERN> 81.82166 113.07328 0.00000 41.81124 38.02678 DYNA EXTERN> -164.70580 -472.58586 0.00000 -268.26784 0.00000 DYNA PRESS> 0.00000 -328.83309 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 -400.95439 253.14350 -654.09789 306.58870 DYNA PROP> 20.81459 -398.27705 259.64234 2.67734 669.75043 DYNA INTERN> 84.69759 101.19456 0.00000 37.14910 36.63276 DYNA EXTERN> -158.43847 -487.40648 0.00000 -267.92696 0.00000 DYNA PRESS> 0.00000 -446.50029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.95439 253.14350 -654.09789 306.58870 DYNA PROP> 20.81459 -399.00662 259.64234 1.94777 669.75043 DYNA INTERN> 84.69759 101.19456 0.00000 37.14910 36.63276 DYNA EXTERN> -158.43847 -487.40648 0.00000 -267.92696 0.00000 DYNA PRESS> 0.00000 -446.50029 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 -400.91275 249.53074 -650.44349 302.21319 DYNA PROP> 21.03716 -398.38108 256.32558 2.53167 233.90585 DYNA INTERN> 78.12917 105.79636 0.00000 35.40585 44.57279 DYNA EXTERN> -162.63903 -481.99157 0.00000 -269.71707 0.00000 DYNA PRESS> 0.00000 -155.93723 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 -400.56325 243.86974 -644.43299 295.35701 DYNA PROP> 20.92283 -398.42766 251.00431 2.13559 247.90752 DYNA INTERN> 77.16370 109.93251 0.00000 30.71139 44.48238 DYNA EXTERN> -156.70080 -481.63949 0.00000 -268.38270 0.00000 DYNA PRESS> 0.00000 -165.27168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.83025 246.46210 -646.29235 298.49668 AVER PROP> 21.13464 -397.51350 253.41281 2.31675 268.06747 AVER INTERN> 81.91331 108.46207 0.00000 38.17944 37.30974 AVER EXTERN> -157.19348 -483.35713 0.00000 -271.60630 0.00000 AVER PRESS> 0.00000 -178.71165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 774.00000 7.54111 10.88389 9.90764 13.18177 FLUC PROP> 0.66596 7.56858 10.75635 0.37967 265.78224 FLUC INTERN> 6.67089 6.18655 0.00000 3.96899 4.32693 FLUC EXTERN> 7.06518 6.70769 0.00000 2.93267 0.00000 FLUC PRESS> 0.00000 177.18816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41757789E-03 2.41757789E-03 E AT STEP 0 : -398.72350 -398.72350 CORR. COEFFICIENT : 9.22093699E-02 9.22093699E-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> 387000 774.00000 -400.56325 243.86974 -644.43299 295.35701 DYNA PROP> 20.92283 -401.03124 251.00431 -0.46799 247.90752 DYNA INTERN> 77.16370 109.93251 0.00000 30.71139 44.48238 DYNA EXTERN> -156.70080 -481.63949 0.00000 -268.38270 0.00000 DYNA PRESS> 0.00000 -165.27168 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 -401.25056 254.15767 -655.40823 307.81698 DYNA PROP> 20.15593 -398.30443 260.64678 2.94613 406.95870 DYNA INTERN> 70.55975 112.44901 0.00000 40.57708 32.48763 DYNA EXTERN> -162.17594 -480.61219 0.00000 -268.69356 0.00000 DYNA PRESS> 0.00000 -271.30580 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 -400.43987 238.77657 -639.21643 289.18853 DYNA PROP> 21.46685 -398.21652 246.00689 2.22334 102.93258 DYNA INTERN> 91.15511 108.61125 0.00000 37.37268 34.45606 DYNA EXTERN> -157.36924 -487.78512 0.00000 -265.65717 0.00000 DYNA PRESS> 0.00000 -68.62172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.43987 238.77657 -639.21643 289.18853 DYNA PROP> 21.46685 -397.21190 246.00689 3.22796 102.93258 DYNA INTERN> 91.15511 108.61125 0.00000 37.37268 34.45606 DYNA EXTERN> -157.36924 -487.78512 0.00000 -265.65717 0.00000 DYNA PRESS> 0.00000 -68.62172 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 -400.84996 241.19964 -642.04960 292.12318 DYNA PROP> 20.72279 -398.21636 248.21279 2.63360 9.56233 DYNA INTERN> 77.93269 119.20276 0.00000 38.01666 38.12271 DYNA EXTERN> -156.74642 -491.24276 0.00000 -267.33525 0.00000 DYNA PRESS> 0.00000 -6.37489 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 -400.33350 247.95033 -648.28382 300.29911 DYNA PROP> 21.94603 -398.25770 255.56020 2.07579 141.68751 DYNA INTERN> 84.98811 108.31018 0.00000 42.19479 30.79961 DYNA EXTERN> -158.10415 -489.60148 0.00000 -266.87087 0.00000 DYNA PRESS> 0.00000 -94.45834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.33350 247.95033 -648.28382 300.29911 DYNA PROP> 21.94603 -395.80682 255.56020 4.52668 141.68751 DYNA INTERN> 84.98811 108.31018 0.00000 42.19479 30.79961 DYNA EXTERN> -158.10415 -489.60148 0.00000 -266.87087 0.00000 DYNA PRESS> 0.00000 -94.45834 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 -400.24531 249.31748 -649.56279 301.95491 DYNA PROP> 22.17682 -398.35646 256.81386 1.88885 215.94891 DYNA INTERN> 90.48143 100.71237 0.00000 31.12168 32.39413 DYNA EXTERN> -159.90303 -478.92739 0.00000 -265.44198 0.00000 DYNA PRESS> 0.00000 -143.96594 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 -401.02996 246.21847 -647.24843 298.20161 DYNA PROP> 21.28682 -398.27025 253.19997 2.75971 633.61610 DYNA INTERN> 85.28438 103.30479 0.00000 45.02910 29.34817 DYNA EXTERN> -151.81142 -487.42604 0.00000 -270.97740 0.00000 DYNA PRESS> 0.00000 -422.41074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.02996 246.21847 -647.24843 298.20161 DYNA PROP> 21.28682 -398.88108 253.19997 2.14888 633.61610 DYNA INTERN> 85.28438 103.30479 0.00000 45.02910 29.34817 DYNA EXTERN> -151.81142 -487.42604 0.00000 -270.97740 0.00000 DYNA PRESS> 0.00000 -422.41074 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 -400.62744 234.23877 -634.86621 283.69269 DYNA PROP> 21.86909 -398.46232 241.74405 2.16512 284.74097 DYNA INTERN> 89.10506 114.55870 0.00000 39.67893 31.07212 DYNA EXTERN> -152.28119 -485.88734 0.00000 -271.11249 0.00000 DYNA PRESS> 0.00000 -189.82731 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 -400.75139 239.42368 -640.17507 289.97227 DYNA PROP> 20.86363 -398.40926 246.66161 2.34213 320.86117 DYNA INTERN> 81.13297 119.11480 0.00000 41.46406 33.99018 DYNA EXTERN> -163.98704 -478.15684 0.00000 -273.73320 0.00000 DYNA PRESS> 0.00000 -213.90745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.75139 239.42368 -640.17507 289.97227 DYNA PROP> 20.86363 -397.21997 246.66161 3.53142 320.86117 DYNA INTERN> 81.13297 119.11480 0.00000 41.46406 33.99018 DYNA EXTERN> -163.98704 -478.15684 0.00000 -273.73320 0.00000 DYNA PRESS> 0.00000 -213.90745 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 -401.53373 259.52097 -661.05470 314.31262 DYNA PROP> 20.22812 -398.46650 266.05867 3.06723 370.68279 DYNA INTERN> 72.47693 101.56371 0.00000 41.56704 29.71884 DYNA EXTERN> -156.24931 -477.95011 0.00000 -272.18182 0.00000 DYNA PRESS> 0.00000 -247.12186 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 -400.92875 259.58908 -660.51783 314.39511 DYNA PROP> 20.83866 -398.35503 266.57528 2.57371 345.91053 DYNA INTERN> 79.02579 112.85442 0.00000 35.92646 35.05926 DYNA EXTERN> -161.22731 -494.36638 0.00000 -267.79007 0.00000 DYNA PRESS> 0.00000 -230.60702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.71917 246.67618 -647.39535 298.75596 AVER PROP> 21.35023 -398.33421 253.82919 2.38495 264.73697 AVER INTERN> 82.14383 108.93363 0.00000 40.86918 34.51138 AVER EXTERN> -160.02715 -484.39545 0.00000 -269.43077 0.00000 AVER PRESS> 0.00000 -176.49131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 776.00000 0.39008 8.37143 8.60331 10.13886 FLUC PROP> 0.64742 0.10511 8.12478 0.41015 260.57772 FLUC INTERN> 6.36360 6.24199 0.00000 4.23126 4.00588 FLUC EXTERN> 6.47635 5.80262 0.00000 2.84159 0.00000 FLUC PRESS> 0.00000 173.71848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.54295423E-04 -2.54295423E-04 E AT STEP 0 : -398.20694 -398.20694 CORR. COEFFICIENT : -0.69838952 -0.69838952 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.92875 259.58908 -660.51783 314.39511 DYNA PROP> 20.83866 -400.10714 266.57528 0.82160 345.91053 DYNA INTERN> 79.02579 112.85442 0.00000 35.92646 35.05926 DYNA EXTERN> -161.22731 -494.36638 0.00000 -267.79007 0.00000 DYNA PRESS> 0.00000 -230.60702 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 -400.55610 245.93246 -646.48856 297.85522 DYNA PROP> 20.65778 -398.19570 252.98806 2.36040 47.78143 DYNA INTERN> 75.11949 115.27713 0.00000 39.07930 31.52374 DYNA EXTERN> -160.53074 -482.70321 0.00000 -264.25428 0.00000 DYNA PRESS> 0.00000 -31.85429 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 -400.49054 243.60320 -644.09373 295.03419 DYNA PROP> 21.29773 -398.29018 250.69518 2.20036 786.09076 DYNA INTERN> 90.77683 103.40949 0.00000 34.85395 40.25196 DYNA EXTERN> -172.66680 -474.03110 0.00000 -266.68806 0.00000 DYNA PRESS> 0.00000 -524.06051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.49054 243.60320 -644.09373 295.03419 DYNA PROP> 21.29773 -401.38422 250.69518 -0.89368 786.09076 DYNA INTERN> 90.77683 103.40949 0.00000 34.85395 40.25196 DYNA EXTERN> -172.66680 -474.03110 0.00000 -266.68806 0.00000 DYNA PRESS> 0.00000 -524.06051 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 -400.64867 250.90449 -651.55316 303.87697 DYNA PROP> 21.32545 -398.31988 258.02269 2.32879 146.48533 DYNA INTERN> 82.42899 113.55265 0.00000 36.75189 35.38334 DYNA EXTERN> -155.84458 -498.38735 0.00000 -265.43810 0.00000 DYNA PRESS> 0.00000 -97.65689 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 -400.07458 245.24702 -645.32160 297.02507 DYNA PROP> 21.40356 -398.34124 252.84616 1.73333 156.62757 DYNA INTERN> 81.29665 117.93788 0.00000 35.87150 37.39454 DYNA EXTERN> -151.23717 -501.32314 0.00000 -265.26186 0.00000 DYNA PRESS> 0.00000 -104.41838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.07458 245.24702 -645.32160 297.02507 DYNA PROP> 21.40356 -400.72155 252.84616 -0.64697 156.62757 DYNA INTERN> 81.29665 117.93788 0.00000 35.87150 37.39454 DYNA EXTERN> -151.23717 -501.32314 0.00000 -265.26186 0.00000 DYNA PRESS> 0.00000 -104.41838 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 -400.53633 254.12248 -654.65881 307.77437 DYNA PROP> 21.53649 -398.28132 261.30613 2.25501 474.54561 DYNA INTERN> 85.38121 102.57018 0.00000 35.95350 43.43518 DYNA EXTERN> -172.00854 -480.38191 0.00000 -269.60844 0.00000 DYNA PRESS> 0.00000 -316.36374 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 -400.66559 235.78991 -636.45549 285.57131 DYNA PROP> 21.56250 -398.30349 242.90132 2.36210 0.08400 DYNA INTERN> 83.37263 102.08538 0.00000 37.51758 39.35119 DYNA EXTERN> -151.91366 -477.31296 0.00000 -269.55566 0.00000 DYNA PRESS> 0.00000 -0.05600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.66559 235.78991 -636.45549 285.57131 DYNA PROP> 21.56250 -394.17160 242.90132 6.49399 0.08400 DYNA INTERN> 83.37263 102.08538 0.00000 37.51758 39.35119 DYNA EXTERN> -151.91366 -477.31296 0.00000 -269.55566 0.00000 DYNA PRESS> 0.00000 -0.05600 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 -400.86648 254.95047 -655.81696 308.77717 DYNA PROP> 20.34681 -398.00710 261.63493 2.85938 310.33308 DYNA INTERN> 78.59759 103.79440 0.00000 39.97175 30.93729 DYNA EXTERN> -157.88530 -485.47181 0.00000 -265.76088 0.00000 DYNA PRESS> 0.00000 -206.88872 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 -400.66026 240.27038 -640.93065 290.99773 DYNA PROP> 21.25732 -398.16388 247.17778 2.49639 -145.58536 DYNA INTERN> 72.76960 111.93923 0.00000 42.36803 43.84840 DYNA EXTERN> -158.09262 -486.92985 0.00000 -266.83344 0.00000 DYNA PRESS> 0.00000 97.05691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.66026 240.27038 -640.93065 290.99773 DYNA PROP> 21.25732 -396.60902 247.17778 4.05125 -145.58536 DYNA INTERN> 72.76960 111.93923 0.00000 42.36803 43.84840 DYNA EXTERN> -158.09262 -486.92985 0.00000 -266.83344 0.00000 DYNA PRESS> 0.00000 97.05691 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 -400.34222 247.20154 -647.54376 299.39223 DYNA PROP> 21.75839 -398.23351 254.26401 2.10870 -117.52605 DYNA INTERN> 88.41824 101.85945 0.00000 44.14083 36.43845 DYNA EXTERN> -167.87633 -482.73161 0.00000 -267.79278 0.00000 DYNA PRESS> 0.00000 78.35070 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 -400.26309 247.28466 -647.54776 299.49291 DYNA PROP> 21.82799 -398.34897 254.66015 1.91412 557.11434 DYNA INTERN> 89.87643 114.56426 0.00000 37.66011 37.34644 DYNA EXTERN> -160.05075 -496.36776 0.00000 -270.57649 0.00000 DYNA PRESS> 0.00000 -371.40956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.59010 246.27918 -646.86928 298.27514 AVER PROP> 21.33882 -398.23937 253.32968 2.35074 241.29390 AVER INTERN> 83.30886 110.03994 0.00000 38.98062 35.34642 AVER EXTERN> -160.75563 -486.57890 0.00000 -267.21059 0.00000 AVER PRESS> 0.00000 -160.86260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 778.00000 0.36171 8.15823 8.39588 9.88064 FLUC PROP> 0.59424 0.08670 7.92969 0.38398 253.10062 FLUC INTERN> 6.09937 7.10617 0.00000 4.45141 4.27477 FLUC EXTERN> 6.88015 7.92584 0.00000 2.02653 0.00000 FLUC PRESS> 0.00000 168.73375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46411230E-04 1.46411230E-04 E AT STEP 0 : -398.31265 -398.31265 CORR. COEFFICIENT : 0.48748158 0.48748158 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.26309 247.28466 -647.54776 299.49291 DYNA PROP> 21.82799 -396.54898 254.66015 3.71411 557.11434 DYNA INTERN> 89.87643 114.56426 0.00000 37.66011 37.34644 DYNA EXTERN> -160.05075 -496.36776 0.00000 -270.57649 0.00000 DYNA PRESS> 0.00000 -371.40956 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 -401.23632 238.80264 -640.03896 289.22011 DYNA PROP> 20.92809 -398.21777 245.35354 3.01855 503.68426 DYNA INTERN> 87.11382 112.82536 0.00000 44.76556 29.63647 DYNA EXTERN> -164.33595 -478.43841 0.00000 -271.60581 0.00000 DYNA PRESS> 0.00000 -335.78950 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 -400.49815 245.76466 -646.26280 297.65199 DYNA PROP> 21.93659 -398.18253 253.05772 2.31561 -490.01567 DYNA INTERN> 82.16092 110.98314 0.00000 48.03584 32.27541 DYNA EXTERN> -155.97307 -498.22039 0.00000 -265.52465 0.00000 DYNA PRESS> 0.00000 326.67712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.49815 245.76466 -646.26280 297.65199 DYNA PROP> 21.93659 -395.23136 253.05772 5.26679 -490.01567 DYNA INTERN> 82.16092 110.98314 0.00000 48.03584 32.27541 DYNA EXTERN> -155.97307 -498.22039 0.00000 -265.52465 0.00000 DYNA PRESS> 0.00000 326.67712 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 -401.47854 262.60087 -664.07940 318.04276 DYNA PROP> 20.07984 -397.99808 268.78816 3.48046 364.12464 DYNA INTERN> 78.46732 99.16837 0.00000 42.69046 35.14813 DYNA EXTERN> -173.35771 -481.08341 0.00000 -265.11256 0.00000 DYNA PRESS> 0.00000 -242.74976 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 -400.61412 257.37831 -657.99243 311.71759 DYNA PROP> 21.11375 -398.31537 264.42590 2.29875 316.34437 DYNA INTERN> 82.78666 110.79147 0.00000 35.80321 38.86827 DYNA EXTERN> -169.36448 -486.07475 0.00000 -270.80281 0.00000 DYNA PRESS> 0.00000 -210.89625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.61412 257.37831 -657.99243 311.71759 DYNA PROP> 21.11375 -399.14605 264.42590 1.46807 316.34437 DYNA INTERN> 82.78666 110.79147 0.00000 35.80321 38.86827 DYNA EXTERN> -169.36448 -486.07475 0.00000 -270.80281 0.00000 DYNA PRESS> 0.00000 -210.89625 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 -400.67785 232.35287 -633.03072 281.40862 DYNA PROP> 21.05888 -398.26580 239.39013 2.41204 533.55144 DYNA INTERN> 87.16109 108.67572 0.00000 35.40421 33.35910 DYNA EXTERN> -151.46540 -473.71735 0.00000 -272.44809 0.00000 DYNA PRESS> 0.00000 -355.70096 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 -400.53374 237.19682 -637.73057 287.27526 DYNA PROP> 21.11443 -398.31600 244.21368 2.21774 879.69274 DYNA INTERN> 87.89916 105.27144 0.00000 37.36524 33.60777 DYNA EXTERN> -153.75934 -474.28583 0.00000 -273.82899 0.00000 DYNA PRESS> 0.00000 -586.46183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.53374 237.19682 -637.73057 287.27526 DYNA PROP> 21.11443 -398.99447 244.21368 1.53927 879.69274 DYNA INTERN> 87.89916 105.27144 0.00000 37.36524 33.60777 DYNA EXTERN> -153.75934 -474.28583 0.00000 -273.82899 0.00000 DYNA PRESS> 0.00000 -586.46183 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 -400.50150 242.78459 -643.28610 294.04275 DYNA PROP> 20.60565 -398.29224 249.82075 2.20927 191.99111 DYNA INTERN> 68.92675 121.35393 0.00000 40.28694 38.47394 DYNA EXTERN> -153.69819 -485.77151 0.00000 -272.85796 0.00000 DYNA PRESS> 0.00000 -127.99408 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 -400.66422 257.78666 -658.45088 312.21214 DYNA PROP> 20.62983 -398.20041 264.35219 2.46381 111.75300 DYNA INTERN> 84.25591 102.60454 0.00000 34.85765 31.87226 DYNA EXTERN> -161.01704 -482.62446 0.00000 -268.39974 0.00000 DYNA PRESS> 0.00000 -74.50200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.66422 257.78666 -658.45088 312.21214 DYNA PROP> 20.62983 -399.42584 264.35219 1.23839 111.75300 DYNA INTERN> 84.25591 102.60454 0.00000 34.85765 31.87226 DYNA EXTERN> -161.01704 -482.62446 0.00000 -268.39974 0.00000 DYNA PRESS> 0.00000 -74.50200 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 -400.40399 249.70839 -650.11238 302.42835 DYNA PROP> 21.21850 -398.05412 256.57632 2.34987 341.05410 DYNA INTERN> 81.71870 106.86731 0.00000 36.49806 34.65314 DYNA EXTERN> -161.17783 -481.21898 0.00000 -267.45278 0.00000 DYNA PRESS> 0.00000 -227.36940 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 -400.62227 244.56323 -645.18550 296.19691 DYNA PROP> 20.85512 -398.27228 251.36550 2.34999 299.86572 DYNA INTERN> 79.46753 111.75119 0.00000 33.79391 28.16505 DYNA EXTERN> -152.32836 -472.67016 0.00000 -273.36467 0.00000 DYNA PRESS> 0.00000 -199.91048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.56221 246.00204 -646.56425 297.93949 AVER PROP> 21.15878 -398.23284 252.99119 2.32937 255.27231 AVER INTERN> 81.30960 109.76239 0.00000 39.35154 34.74638 AVER EXTERN> -159.28691 -482.77927 0.00000 -269.66798 0.00000 AVER PRESS> 0.00000 -170.18154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 780.00000 0.39485 9.52246 9.73589 11.53291 FLUC PROP> 0.67420 0.09697 9.32816 0.41920 256.22947 FLUC INTERN> 6.40754 7.37628 0.00000 5.03414 4.11616 FLUC EXTERN> 7.09859 9.69397 0.00000 3.22230 0.00000 FLUC PRESS> 0.00000 170.81965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.36161505E-05 7.36161505E-05 E AT STEP 0 : -398.26968 -398.26968 CORR. COEFFICIENT : 0.21914754 0.21914754 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.62227 244.56323 -645.18550 296.19691 DYNA PROP> 20.85512 -399.05918 251.36550 1.56309 299.86572 DYNA INTERN> 79.46753 111.75119 0.00000 33.79391 28.16505 DYNA EXTERN> -152.32836 -472.67016 0.00000 -273.36467 0.00000 DYNA PRESS> 0.00000 -199.91048 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 -400.63051 239.34914 -639.97965 289.88199 DYNA PROP> 21.13845 -398.27908 246.25092 2.35143 271.63884 DYNA INTERN> 81.77953 118.46377 0.00000 41.38292 31.26005 DYNA EXTERN> -160.35359 -477.68067 0.00000 -274.83167 0.00000 DYNA PRESS> 0.00000 -181.09256 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 -400.12603 235.93030 -636.05633 285.74134 DYNA PROP> 22.20502 -398.40757 243.31271 1.71846 -311.34824 DYNA INTERN> 87.19642 95.52700 0.00000 38.17998 39.79227 DYNA EXTERN> -142.02140 -484.19738 0.00000 -270.53322 0.00000 DYNA PRESS> 0.00000 207.56549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.12603 235.93030 -636.05633 285.74134 DYNA PROP> 22.20502 -398.72610 243.31271 1.39993 -311.34824 DYNA INTERN> 87.19642 95.52700 0.00000 38.17998 39.79227 DYNA EXTERN> -142.02140 -484.19738 0.00000 -270.53322 0.00000 DYNA PRESS> 0.00000 207.56549 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 -400.63115 242.06161 -642.69276 293.16713 DYNA PROP> 21.18176 -398.42567 248.92850 2.20548 464.77484 DYNA INTERN> 82.80743 110.07520 0.00000 38.45688 34.76064 DYNA EXTERN> -158.85569 -477.09570 0.00000 -272.84152 0.00000 DYNA PRESS> 0.00000 -309.84989 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 -400.53756 242.74839 -643.28595 293.99890 DYNA PROP> 21.10143 -398.36245 249.80439 2.17511 93.54749 DYNA INTERN> 81.47541 119.03728 0.00000 38.14319 26.59239 DYNA EXTERN> -154.82869 -481.59289 0.00000 -272.11263 0.00000 DYNA PRESS> 0.00000 -62.36499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.53756 242.74839 -643.28595 293.99890 DYNA PROP> 21.10143 -398.65792 249.80439 1.87965 93.54749 DYNA INTERN> 81.47541 119.03728 0.00000 38.14319 26.59239 DYNA EXTERN> -154.82869 -481.59289 0.00000 -272.11263 0.00000 DYNA PRESS> 0.00000 -62.36499 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 -400.18716 229.26988 -629.45704 277.67473 DYNA PROP> 21.98659 -398.32085 236.49472 1.86631 620.79863 DYNA INTERN> 84.97173 109.00400 0.00000 40.51946 41.90678 DYNA EXTERN> -152.33602 -482.49166 0.00000 -271.03134 0.00000 DYNA PRESS> 0.00000 -413.86575 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 -400.62395 230.06468 -630.68863 278.63733 DYNA PROP> 20.74870 -398.23796 236.69221 2.38600 140.39945 DYNA INTERN> 77.73729 113.83916 0.00000 39.35215 41.79024 DYNA EXTERN> -148.46586 -482.35154 0.00000 -272.59006 0.00000 DYNA PRESS> 0.00000 -93.59963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.62395 230.06468 -630.68863 278.63733 DYNA PROP> 20.74870 -398.22347 236.69221 2.40048 140.39945 DYNA INTERN> 77.73729 113.83916 0.00000 39.35215 41.79024 DYNA EXTERN> -148.46586 -482.35154 0.00000 -272.59006 0.00000 DYNA PRESS> 0.00000 -93.59963 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 -400.76475 239.42261 -640.18736 289.97097 DYNA PROP> 20.51315 -398.28984 245.93508 2.47490 198.33621 DYNA INTERN> 73.11602 107.75370 0.00000 44.33676 35.50551 DYNA EXTERN> -151.58730 -476.44541 0.00000 -272.86664 0.00000 DYNA PRESS> 0.00000 -132.22414 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 -400.48250 241.02547 -641.50797 291.91224 DYNA PROP> 20.59791 -398.32212 247.68281 2.16037 337.82860 DYNA INTERN> 77.37360 109.03252 0.00000 41.90599 26.42235 DYNA EXTERN> -150.39644 -469.04077 0.00000 -276.80521 0.00000 DYNA PRESS> 0.00000 -225.21906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.48250 241.02547 -641.50797 291.91224 DYNA PROP> 20.59791 -397.73393 247.68281 2.74857 337.82860 DYNA INTERN> 77.37360 109.03252 0.00000 41.90599 26.42235 DYNA EXTERN> -150.39644 -469.04077 0.00000 -276.80521 0.00000 DYNA PRESS> 0.00000 -225.21906 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 -399.97164 231.28892 -631.26055 280.12004 DYNA PROP> 21.76236 -398.37281 238.47269 1.59882 92.09668 DYNA INTERN> 89.95723 104.86338 0.00000 46.39512 36.96124 DYNA EXTERN> -153.06756 -481.29864 0.00000 -275.07132 0.00000 DYNA PRESS> 0.00000 -61.39779 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 -401.05882 239.83860 -640.89742 290.47478 DYNA PROP> 19.42222 -398.58055 245.97375 2.47827 362.13111 DYNA INTERN> 74.15040 106.65318 0.00000 41.24498 41.22157 DYNA EXTERN> -164.54951 -459.54799 0.00000 -280.07005 0.00000 DYNA PRESS> 0.00000 -241.42074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.59124 243.51803 -644.10926 294.93104 AVER PROP> 20.81222 -398.33574 250.28096 2.25550 239.11518 AVER INTERN> 78.88437 107.84757 0.00000 40.81692 34.87034 AVER EXTERN> -152.80658 -480.19553 0.00000 -273.52634 0.00000 AVER PRESS> 0.00000 -159.41012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 782.00000 0.30675 8.11846 8.29571 9.83248 FLUC PROP> 0.59788 0.07870 7.98575 0.32870 254.80622 FLUC INTERN> 5.82036 6.72737 0.00000 3.93329 4.25276 FLUC EXTERN> 6.58394 6.36178 0.00000 2.20754 0.00000 FLUC PRESS> 0.00000 169.87081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.67219084E-05 -6.67219084E-05 E AT STEP 0 : -398.30235 -398.30235 CORR. COEFFICIENT : -0.24473274 -0.24473274 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.05882 239.83860 -640.89742 290.47478 DYNA PROP> 19.42222 -397.27081 245.97375 3.78801 362.13111 DYNA INTERN> 74.15040 106.65318 0.00000 41.24498 41.22157 DYNA EXTERN> -164.54951 -459.54799 0.00000 -280.07005 0.00000 DYNA PRESS> 0.00000 -241.42074 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 -400.65083 248.14644 -648.79728 300.53663 DYNA PROP> 21.14422 -398.67800 254.91333 1.97283 254.49917 DYNA INTERN> 85.77146 105.92738 0.00000 39.15725 31.23904 DYNA EXTERN> -160.15985 -473.48387 0.00000 -277.24869 0.00000 DYNA PRESS> 0.00000 -169.66611 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 -400.78872 248.19977 -648.98849 300.60122 DYNA PROP> 20.36208 -398.55042 254.61161 2.23830 385.70962 DYNA INTERN> 72.72430 114.29364 0.00000 36.36870 38.96501 DYNA EXTERN> -155.08778 -480.66383 0.00000 -275.58854 0.00000 DYNA PRESS> 0.00000 -257.13975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.78872 248.19977 -648.98849 300.60122 DYNA PROP> 20.36208 -398.91318 254.61161 1.87554 385.70962 DYNA INTERN> 72.72430 114.29364 0.00000 36.36870 38.96501 DYNA EXTERN> -155.08778 -480.66383 0.00000 -275.58854 0.00000 DYNA PRESS> 0.00000 -257.13975 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 -400.40632 242.64296 -643.04927 293.87121 DYNA PROP> 20.97837 -398.46780 249.39090 1.93852 369.56354 DYNA INTERN> 74.75747 103.36792 0.00000 37.51007 35.22821 DYNA EXTERN> -142.25659 -477.85408 0.00000 -273.80227 0.00000 DYNA PRESS> 0.00000 -246.37569 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 -400.15150 248.07418 -648.22567 300.44911 DYNA PROP> 21.14689 -398.43433 255.04915 1.71717 206.11727 DYNA INTERN> 78.22589 112.10027 0.00000 35.37338 33.19943 DYNA EXTERN> -161.08830 -474.15905 0.00000 -271.87729 0.00000 DYNA PRESS> 0.00000 -137.41151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.15150 248.07418 -648.22567 300.44911 DYNA PROP> 21.14689 -400.09941 255.04915 0.05208 206.11727 DYNA INTERN> 78.22589 112.10027 0.00000 35.37338 33.19943 DYNA EXTERN> -161.08830 -474.15905 0.00000 -271.87729 0.00000 DYNA PRESS> 0.00000 -137.41151 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 -400.53509 247.22995 -647.76504 299.42664 DYNA PROP> 20.52320 -398.31152 253.77660 2.22357 367.51406 DYNA INTERN> 81.30013 98.67117 0.00000 42.41641 39.20498 DYNA EXTERN> -155.35738 -482.77944 0.00000 -271.22090 0.00000 DYNA PRESS> 0.00000 -245.00938 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 -400.31866 262.43255 -662.75121 317.83890 DYNA PROP> 20.63284 -398.29838 269.31323 2.02028 -154.75529 DYNA INTERN> 76.44557 110.74319 0.00000 34.83528 30.31255 DYNA EXTERN> -151.87621 -494.77439 0.00000 -268.43719 0.00000 DYNA PRESS> 0.00000 103.17019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99243 OLD TEMPERATURE - 317.8389 NEW TEMPERATURE - 313.0464 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7230837 VELOCITY : 1.81041487E-14 5.49776016E-15 5.27034517E-03 ANGULAR MOMENTUM : -183.31115 192.47421 -1.42617530E-10 KINETIC ENERGY : 4.88473410E-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> 391600 783.20000 -404.39930 258.35191 -662.75121 312.89674 DYNA PROP> 20.63284 -402.10484 265.23127 2.29446 -155.30285 DYNA INTERN> 76.44557 110.74319 0.00000 34.83528 30.31255 DYNA EXTERN> -151.87621 -494.77439 0.00000 -268.43719 0.00000 DYNA PRESS> 0.00000 103.53523 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 -404.32063 242.29256 -646.61319 293.44684 DYNA PROP> 21.03059 -402.48669 249.32232 1.83394 194.91278 DYNA INTERN> 85.18605 107.03357 0.00000 41.14491 37.20984 DYNA EXTERN> -158.35548 -486.53627 0.00000 -272.29581 0.00000 DYNA PRESS> 0.00000 -129.94185 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 -404.71379 245.91796 -650.63175 297.83766 DYNA PROP> 20.14484 -402.18921 252.16785 2.52458 -166.83327 DYNA INTERN> 74.07730 100.68081 0.00000 43.94391 35.27897 DYNA EXTERN> -144.14615 -492.42570 0.00000 -268.04090 0.00000 DYNA PRESS> 0.00000 111.22218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.71379 245.91796 -650.63175 297.83766 DYNA PROP> 20.14484 -401.93545 252.16785 2.77834 -166.83327 DYNA INTERN> 74.07730 100.68081 0.00000 43.94391 35.27897 DYNA EXTERN> -144.14615 -492.42570 0.00000 -268.04090 0.00000 DYNA PRESS> 0.00000 111.22218 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 -404.62228 239.50299 -644.12528 290.06833 DYNA PROP> 19.91719 -402.18329 245.61583 2.43900 181.93943 DYNA INTERN> 73.34453 99.40127 0.00000 46.75699 33.24503 DYNA EXTERN> -143.83824 -485.68148 0.00000 -267.35337 0.00000 DYNA PRESS> 0.00000 -121.29296 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 -404.77359 250.17089 -654.94448 302.98850 DYNA PROP> 20.23852 -402.44739 256.57918 2.32620 120.03178 DYNA INTERN> 81.19314 99.74883 0.00000 39.79537 28.66762 DYNA EXTERN> -155.59043 -480.00280 0.00000 -268.75622 0.00000 DYNA PRESS> 0.00000 -80.02119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.16256 244.38113 -646.54369 295.97636 AVER PROP> 20.51402 -399.98056 250.93089 2.18200 245.80812 AVER INTERN> 78.46250 106.45935 0.00000 40.49711 34.37757 AVER EXTERN> -154.69642 -479.63263 0.00000 -272.01117 0.00000 AVER PRESS> 0.00000 -163.87208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 784.00000 1.95333 8.87489 8.86548 10.74861 FLUC PROP> 0.61748 1.92616 8.68958 0.37752 255.87420 FLUC INTERN> 6.22659 6.82731 0.00000 4.83897 3.96014 FLUC EXTERN> 7.22172 10.18942 0.00000 3.43191 0.00000 FLUC PRESS> 0.00000 170.58280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.45613569E-03 -5.45613569E-03 E AT STEP 0 : -397.24976 -397.24976 CORR. COEFFICIENT : -0.81771536 -0.81771536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77359 250.17089 -654.94448 302.98850 DYNA PROP> 20.23852 -403.99090 256.57918 0.78269 120.03178 DYNA INTERN> 81.19314 99.74883 0.00000 39.79537 28.66762 DYNA EXTERN> -155.59043 -480.00280 0.00000 -268.75622 0.00000 DYNA PRESS> 0.00000 -80.02119 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 -404.39803 244.52049 -648.91852 296.14514 DYNA PROP> 19.76342 -402.41156 250.90309 1.98646 353.68814 DYNA INTERN> 70.84412 114.81885 0.00000 33.01880 31.91771 DYNA EXTERN> -159.83699 -467.27734 0.00000 -272.40367 0.00000 DYNA PRESS> 0.00000 -235.79209 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 -404.19830 252.53307 -656.73137 305.84938 DYNA PROP> 20.70474 -402.38409 259.23665 1.81421 247.78623 DYNA INTERN> 82.47076 103.68501 0.00000 37.98856 29.20583 DYNA EXTERN> -161.74416 -477.18726 0.00000 -271.15011 0.00000 DYNA PRESS> 0.00000 -165.19082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.19830 252.53307 -656.73137 305.84938 DYNA PROP> 20.70474 -403.40193 259.23665 0.79638 247.78623 DYNA INTERN> 82.47076 103.68501 0.00000 37.98856 29.20583 DYNA EXTERN> -161.74416 -477.18726 0.00000 -271.15011 0.00000 DYNA PRESS> 0.00000 -165.19082 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 -404.53966 242.51782 -647.05748 293.71967 DYNA PROP> 20.67656 -402.63664 249.12216 1.90302 259.60981 DYNA INTERN> 83.08572 110.25122 0.00000 32.38702 31.61905 DYNA EXTERN> -150.06320 -482.84210 0.00000 -271.49519 0.00000 DYNA PRESS> 0.00000 -173.07321 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 -404.72912 232.50247 -637.23159 281.58981 DYNA PROP> 20.62007 -402.46153 239.01726 2.26759 318.83451 DYNA INTERN> 78.94129 96.82613 0.00000 42.02046 38.75680 DYNA EXTERN> -160.04661 -456.67638 0.00000 -277.05328 0.00000 DYNA PRESS> 0.00000 -212.55634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72912 232.50247 -637.23159 281.58981 DYNA PROP> 20.62007 -399.98325 239.01726 4.74588 318.83451 DYNA INTERN> 78.94129 96.82613 0.00000 42.02046 38.75680 DYNA EXTERN> -160.04661 -456.67638 0.00000 -277.05328 0.00000 DYNA PRESS> 0.00000 -212.55634 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 -404.82422 252.31268 -657.13690 305.58248 DYNA PROP> 20.87480 -402.37986 258.65723 2.44436 260.15027 DYNA INTERN> 80.06039 100.99421 0.00000 40.28143 33.47549 DYNA EXTERN> -152.33585 -489.84338 0.00000 -269.76919 0.00000 DYNA PRESS> 0.00000 -173.43351 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 -404.54088 260.30043 -664.84131 315.25665 DYNA PROP> 20.50621 -402.28658 266.87634 2.25430 309.99602 DYNA INTERN> 80.40811 96.95809 0.00000 39.60874 34.55270 DYNA EXTERN> -156.80896 -489.83985 0.00000 -269.72015 0.00000 DYNA PRESS> 0.00000 -206.66401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54088 260.30043 -664.84131 315.25665 DYNA PROP> 20.50621 -401.53596 266.87634 3.00492 309.99602 DYNA INTERN> 80.40811 96.95809 0.00000 39.60874 34.55270 DYNA EXTERN> -156.80896 -489.83985 0.00000 -269.72015 0.00000 DYNA PRESS> 0.00000 -206.66401 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 -404.15605 248.64416 -652.80021 301.13943 DYNA PROP> 21.16761 -402.32015 255.62219 1.83590 599.07049 DYNA INTERN> 80.16062 105.98316 0.00000 38.62020 43.51514 DYNA EXTERN> -161.00494 -488.13541 0.00000 -271.93898 0.00000 DYNA PRESS> 0.00000 -399.38033 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 -404.54791 228.20378 -632.75169 276.38355 DYNA PROP> 20.97954 -402.43116 234.95100 2.11675 127.63823 DYNA INTERN> 81.23732 109.33718 0.00000 52.94763 37.09322 DYNA EXTERN> -153.20749 -491.38465 0.00000 -268.77490 0.00000 DYNA PRESS> 0.00000 -85.09215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54791 228.20378 -632.75169 276.38355 DYNA PROP> 20.97954 -400.65349 234.95100 3.89441 127.63823 DYNA INTERN> 81.23732 109.33718 0.00000 52.94763 37.09322 DYNA EXTERN> -153.20749 -491.38465 0.00000 -268.77490 0.00000 DYNA PRESS> 0.00000 -85.09215 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 -405.16339 255.52776 -660.69115 309.47634 DYNA PROP> 19.00423 -402.29784 261.37387 2.86555 398.89682 DYNA INTERN> 78.10620 110.49454 0.00000 33.80658 37.61012 DYNA EXTERN> -160.95427 -489.14751 0.00000 -270.60681 0.00000 DYNA PRESS> 0.00000 -265.93122 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 -403.97997 246.49931 -650.47928 298.54174 DYNA PROP> 21.40844 -402.46717 253.57605 1.51280 294.84690 DYNA INTERN> 83.61984 103.23888 0.00000 35.85217 35.32966 DYNA EXTERN> -152.90401 -485.81774 0.00000 -269.79807 0.00000 DYNA PRESS> 0.00000 -196.56460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.56052 243.81750 -648.37803 295.29374 AVER PROP> 20.47966 -402.39388 250.31592 2.16664 253.88747 AVER INTERN> 78.47480 106.77935 0.00000 39.83498 33.72180 AVER EXTERN> -155.87050 -480.14146 0.00000 -271.17699 0.00000 AVER PRESS> 0.00000 -169.25831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 786.00000 0.33913 8.60320 8.77819 10.41956 FLUC PROP> 0.59412 0.09726 8.42797 0.35617 251.86282 FLUC INTERN> 5.86553 6.77808 0.00000 4.38565 4.21362 FLUC EXTERN> 6.78211 10.03769 0.00000 2.68416 0.00000 FLUC PRESS> 0.00000 167.90855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.49222095E-05 8.49222095E-05 E AT STEP 0 : -402.43638 -402.43638 CORR. COEFFICIENT : 0.25206731 0.25206731 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.97997 246.49931 -650.47928 298.54174 DYNA PROP> 21.40844 -400.00365 253.57605 3.97632 294.84690 DYNA INTERN> 83.61984 103.23888 0.00000 35.85217 35.32966 DYNA EXTERN> -152.90401 -485.81774 0.00000 -269.79807 0.00000 DYNA PRESS> 0.00000 -196.56460 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 -404.20832 240.89921 -645.10753 291.75932 DYNA PROP> 21.20399 -402.42520 247.72500 1.78312 442.20304 DYNA INTERN> 84.73240 91.50283 0.00000 48.50310 38.16731 DYNA EXTERN> -153.92729 -482.43258 0.00000 -271.65329 0.00000 DYNA PRESS> 0.00000 -294.80203 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 -404.99508 257.96178 -662.95686 312.42424 DYNA PROP> 19.40855 -402.37845 263.87853 2.61664 235.05342 DYNA INTERN> 74.81133 102.78707 0.00000 38.24863 32.28623 DYNA EXTERN> -165.39315 -475.39836 0.00000 -270.29862 0.00000 DYNA PRESS> 0.00000 -156.70228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99508 257.96178 -662.95686 312.42424 DYNA PROP> 19.40855 -401.22088 263.87853 3.77420 235.05342 DYNA INTERN> 74.81133 102.78707 0.00000 38.24863 32.28623 DYNA EXTERN> -165.39315 -475.39836 0.00000 -270.29862 0.00000 DYNA PRESS> 0.00000 -156.70228 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 -404.78724 234.18988 -638.97712 283.63347 DYNA PROP> 19.63496 -402.35215 240.35986 2.43510 -209.96471 DYNA INTERN> 70.05045 118.03185 0.00000 40.34532 30.42104 DYNA EXTERN> -159.07276 -469.08462 0.00000 -269.66839 0.00000 DYNA PRESS> 0.00000 139.97647 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 -404.32166 241.03545 -645.35711 291.92432 DYNA PROP> 20.61708 -402.53872 247.89545 1.78294 164.79964 DYNA INTERN> 81.49068 111.15769 0.00000 38.59192 41.75655 DYNA EXTERN> -159.56445 -490.61010 0.00000 -268.17941 0.00000 DYNA PRESS> 0.00000 -109.86643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.32166 241.03545 -645.35711 291.92432 DYNA PROP> 20.61708 -403.67500 247.89545 0.64666 164.79964 DYNA INTERN> 81.49068 111.15769 0.00000 38.59192 41.75655 DYNA EXTERN> -159.56445 -490.61010 0.00000 -268.17941 0.00000 DYNA PRESS> 0.00000 -109.86643 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 -405.02943 259.35683 -664.38625 314.11382 DYNA PROP> 19.93862 -402.46115 265.34259 2.56828 437.92527 DYNA INTERN> 71.45244 110.01224 0.00000 39.43544 32.75597 DYNA EXTERN> -166.13724 -473.84537 0.00000 -278.05974 0.00000 DYNA PRESS> 0.00000 -291.95018 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 -404.23350 236.00164 -640.23514 285.82774 DYNA PROP> 21.51661 -402.36268 242.71638 1.87083 1440.33955 DYNA INTERN> 95.48856 104.93703 0.00000 42.83206 33.19744 DYNA EXTERN> -164.02204 -476.67157 0.00000 -275.99661 0.00000 DYNA PRESS> 0.00000 -960.22636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23350 236.00164 -640.23514 285.82774 DYNA PROP> 21.51661 -400.96430 242.71638 3.26921 1440.33955 DYNA INTERN> 95.48856 104.93703 0.00000 42.83206 33.19744 DYNA EXTERN> -164.02204 -476.67157 0.00000 -275.99661 0.00000 DYNA PRESS> 0.00000 -960.22636 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 -404.22753 235.86980 -640.09732 285.66806 DYNA PROP> 20.82895 -402.33148 242.62951 1.89605 645.31847 DYNA INTERN> 86.15312 114.78128 0.00000 36.74192 35.65551 DYNA EXTERN> -162.45111 -478.58404 0.00000 -272.39402 0.00000 DYNA PRESS> 0.00000 -430.21231 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 -404.22075 252.95244 -657.17319 306.35730 DYNA PROP> 20.58902 -402.33523 259.59708 1.88551 -70.20445 DYNA INTERN> 83.86955 115.30081 0.00000 29.34696 30.76190 DYNA EXTERN> -163.23460 -485.53747 0.00000 -267.68033 0.00000 DYNA PRESS> 0.00000 46.80297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22075 252.95244 -657.17319 306.35730 DYNA PROP> 20.58902 -401.49693 259.59708 2.72382 -70.20445 DYNA INTERN> 83.86955 115.30081 0.00000 29.34696 30.76190 DYNA EXTERN> -163.23460 -485.53747 0.00000 -267.68033 0.00000 DYNA PRESS> 0.00000 46.80297 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 -404.42168 237.19329 -641.61497 287.27098 DYNA PROP> 20.03425 -402.39695 243.79928 2.02473 363.23276 DYNA INTERN> 76.47362 123.35188 0.00000 37.45421 34.71077 DYNA EXTERN> -157.71522 -484.78893 0.00000 -271.10131 0.00000 DYNA PRESS> 0.00000 -242.15518 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 -404.13783 242.40892 -646.54675 293.58777 DYNA PROP> 20.85407 -402.41651 249.23099 1.72132 276.11025 DYNA INTERN> 89.92535 110.53128 0.00000 34.24325 35.96173 DYNA EXTERN> -146.96308 -499.21289 0.00000 -271.03238 0.00000 DYNA PRESS> 0.00000 -184.07350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.53552 244.46008 -648.99560 296.07199 AVER PROP> 20.37238 -402.38668 250.90837 2.14884 268.79863 AVER INTERN> 79.72894 108.85974 0.00000 38.47330 34.38741 AVER EXTERN> -158.07523 -481.23327 0.00000 -271.13650 0.00000 AVER PRESS> 0.00000 -179.19909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 788.00000 0.30961 8.07284 8.23802 9.77722 FLUC PROP> 0.53190 0.08095 7.90399 0.32642 294.71417 FLUC INTERN> 5.68207 6.87727 0.00000 4.93016 3.97059 FLUC EXTERN> 7.26607 6.80760 0.00000 2.84116 0.00000 FLUC PRESS> 0.00000 196.47612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17950361E-04 1.17950361E-04 E AT STEP 0 : -402.44571 -402.44571 CORR. COEFFICIENT : 0.42064493 0.42064493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.13783 242.40892 -646.54675 293.58777 DYNA PROP> 20.85407 -402.41586 249.23099 1.72197 276.11025 DYNA INTERN> 89.92535 110.53128 0.00000 34.24325 35.96173 DYNA EXTERN> -146.96308 -499.21289 0.00000 -271.03238 0.00000 DYNA PRESS> 0.00000 -184.07350 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 -404.75517 254.62900 -659.38417 308.38783 DYNA PROP> 19.69518 -402.44550 260.75863 2.30967 747.06220 DYNA INTERN> 71.83539 106.70824 0.00000 45.56182 39.35205 DYNA EXTERN> -166.55540 -482.24518 0.00000 -274.04108 0.00000 DYNA PRESS> 0.00000 -498.04147 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 -404.45632 248.57809 -653.03441 301.05941 DYNA PROP> 19.44794 -402.35879 254.78174 2.09753 674.70493 DYNA INTERN> 72.35673 113.28302 0.00000 41.01589 36.21026 DYNA EXTERN> -165.57138 -480.12067 0.00000 -270.20827 0.00000 DYNA PRESS> 0.00000 -449.80328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.45632 248.57809 -653.03441 301.05941 DYNA PROP> 19.44794 -403.43143 254.78174 1.02489 674.70493 DYNA INTERN> 72.35673 113.28302 0.00000 41.01589 36.21026 DYNA EXTERN> -165.57138 -480.12067 0.00000 -270.20827 0.00000 DYNA PRESS> 0.00000 -449.80328 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 -404.52920 245.93915 -650.46835 297.86333 DYNA PROP> 19.24927 -402.21077 252.02176 2.31842 -150.53424 DYNA INTERN> 73.77537 106.55376 0.00000 34.65052 40.49091 DYNA EXTERN> -152.47618 -485.97831 0.00000 -267.48442 0.00000 DYNA PRESS> 0.00000 100.35616 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 -404.26924 252.13905 -656.40829 305.37218 DYNA PROP> 20.13762 -402.19366 258.32205 2.07558 551.68161 DYNA INTERN> 83.40015 105.98031 0.00000 36.14071 35.23740 DYNA EXTERN> -168.60975 -475.71197 0.00000 -272.84514 0.00000 DYNA PRESS> 0.00000 -367.78774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.26924 252.13905 -656.40829 305.37218 DYNA PROP> 20.13762 -401.97002 258.32205 2.29922 551.68161 DYNA INTERN> 83.40015 105.98031 0.00000 36.14071 35.23740 DYNA EXTERN> -168.60975 -475.71197 0.00000 -272.84514 0.00000 DYNA PRESS> 0.00000 -367.78774 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 -404.89653 249.20545 -654.10198 301.81922 DYNA PROP> 19.25383 -402.22637 254.93653 2.67016 341.55855 DYNA INTERN> 77.65479 94.52023 0.00000 46.94130 33.19568 DYNA EXTERN> -159.38463 -474.77027 0.00000 -272.25909 0.00000 DYNA PRESS> 0.00000 -227.70570 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 -404.46581 249.95340 -654.41921 302.72509 DYNA PROP> 20.50967 -402.26811 256.15269 2.19770 219.12258 DYNA INTERN> 79.60531 111.89842 0.00000 33.79466 36.48584 DYNA EXTERN> -160.51149 -485.19932 0.00000 -270.49264 0.00000 DYNA PRESS> 0.00000 -146.08172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46581 249.95340 -654.41921 302.72509 DYNA PROP> 20.50967 -402.80103 256.15269 1.66478 219.12258 DYNA INTERN> 79.60531 111.89842 0.00000 33.79466 36.48584 DYNA EXTERN> -160.51149 -485.19932 0.00000 -270.49264 0.00000 DYNA PRESS> 0.00000 -146.08172 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 -404.77056 255.72488 -660.49544 309.71507 DYNA PROP> 19.91404 -402.30806 261.75295 2.46250 159.80429 DYNA INTERN> 72.68349 113.97160 0.00000 32.68133 35.38767 DYNA EXTERN> -165.14730 -476.79897 0.00000 -273.27327 0.00000 DYNA PRESS> 0.00000 -106.53620 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 -404.58557 253.44814 -658.03371 306.95766 DYNA PROP> 19.90547 -402.28364 259.61215 2.30192 155.15004 DYNA INTERN> 78.50092 98.34073 0.00000 36.00138 35.09989 DYNA EXTERN> -168.38376 -463.76950 0.00000 -273.82337 0.00000 DYNA PRESS> 0.00000 -103.43336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58557 253.44814 -658.03371 306.95766 DYNA PROP> 19.90547 -401.95371 259.61215 2.63185 155.15004 DYNA INTERN> 78.50092 98.34073 0.00000 36.00138 35.09989 DYNA EXTERN> -168.38376 -463.76950 0.00000 -273.82337 0.00000 DYNA PRESS> 0.00000 -103.43336 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 -403.97236 232.98858 -636.96094 282.17854 DYNA PROP> 21.26563 -402.32389 239.84765 1.64847 355.84514 DYNA INTERN> 91.56371 100.64469 0.00000 32.64175 42.16495 DYNA EXTERN> -159.87071 -469.63956 0.00000 -274.46576 0.00000 DYNA PRESS> 0.00000 -237.23010 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 -404.46841 236.61488 -641.08329 286.57045 DYNA PROP> 20.38642 -402.23054 243.12266 2.23787 83.42658 DYNA INTERN> 71.45255 113.95414 0.00000 34.49208 31.48969 DYNA EXTERN> -153.88362 -463.90506 0.00000 -274.68307 0.00000 DYNA PRESS> 0.00000 -55.61772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.38828 244.06160 -648.44988 295.58937 AVER PROP> 20.12953 -402.28613 250.36800 2.10215 251.71798 AVER INTERN> 78.42027 108.27438 0.00000 36.30503 37.40467 AVER EXTERN> -157.19825 -479.79680 0.00000 -271.85918 0.00000 AVER PRESS> 0.00000 -167.81199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 790.00000 0.31975 8.52561 8.71213 10.32559 FLUC PROP> 0.57337 0.09238 8.33691 0.33444 224.11935 FLUC INTERN> 6.20461 6.10076 0.00000 5.38946 4.09186 FLUC EXTERN> 6.81480 7.53082 0.00000 2.26982 0.00000 FLUC PRESS> 0.00000 149.41290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31765881E-04 1.31765881E-04 E AT STEP 0 : -402.35208 -402.35208 CORR. COEFFICIENT : 0.41175909 0.41175909 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46841 236.61488 -641.08329 286.57045 DYNA PROP> 20.38642 -403.44365 243.12266 1.02476 83.42658 DYNA INTERN> 71.45255 113.95414 0.00000 34.49208 31.48969 DYNA EXTERN> -153.88362 -463.90506 0.00000 -274.68307 0.00000 DYNA PRESS> 0.00000 -55.61772 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 -404.08500 240.45138 -644.53639 291.21694 DYNA PROP> 21.10937 -402.27239 247.48902 1.81261 630.30681 DYNA INTERN> 90.25382 103.28060 0.00000 42.53452 36.47683 DYNA EXTERN> -159.11768 -485.84024 0.00000 -272.12424 0.00000 DYNA PRESS> 0.00000 -420.20454 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 -404.17853 238.88902 -643.06755 289.32472 DYNA PROP> 20.53089 -402.09038 245.55396 2.08814 -54.41298 DYNA INTERN> 76.70166 110.67345 0.00000 36.85611 40.90486 DYNA EXTERN> -158.96827 -480.31668 0.00000 -268.91868 0.00000 DYNA PRESS> 0.00000 36.27532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.17853 238.88902 -643.06755 289.32472 DYNA PROP> 20.53089 -401.17486 245.55396 3.00366 -54.41298 DYNA INTERN> 76.70166 110.67345 0.00000 36.85611 40.90486 DYNA EXTERN> -158.96827 -480.31668 0.00000 -268.91868 0.00000 DYNA PRESS> 0.00000 36.27532 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 -404.45371 243.73481 -648.18852 295.19359 DYNA PROP> 20.52635 -402.28545 250.47760 2.16827 374.49391 DYNA INTERN> 83.63120 108.52962 0.00000 37.98942 51.76353 DYNA EXTERN> -162.59348 -500.61081 0.00000 -266.89801 0.00000 DYNA PRESS> 0.00000 -249.66260 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 -404.59320 247.96597 -652.55916 300.31805 DYNA PROP> 20.48936 -402.16605 254.41035 2.42714 -323.97662 DYNA INTERN> 74.40840 103.16964 0.00000 39.29451 43.24928 DYNA EXTERN> -148.72492 -494.78818 0.00000 -269.16789 0.00000 DYNA PRESS> 0.00000 215.98441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.59320 247.96597 -652.55916 300.31805 DYNA PROP> 20.48936 -400.92943 254.41035 3.66377 -323.97662 DYNA INTERN> 74.40840 103.16964 0.00000 39.29451 43.24928 DYNA EXTERN> -148.72492 -494.78818 0.00000 -269.16789 0.00000 DYNA PRESS> 0.00000 215.98441 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 -404.42991 244.85306 -649.28296 296.54793 DYNA PROP> 20.01023 -402.26293 251.27271 2.16697 656.55274 DYNA INTERN> 73.76491 102.13488 0.00000 48.68592 37.92511 DYNA EXTERN> -159.28836 -480.30746 0.00000 -272.19796 0.00000 DYNA PRESS> 0.00000 -437.70182 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 -404.27484 244.82605 -649.10089 296.51522 DYNA PROP> 20.29011 -402.17258 251.19900 2.10226 384.12309 DYNA INTERN> 79.95882 107.21271 0.00000 41.80625 34.36691 DYNA EXTERN> -161.35810 -481.11564 0.00000 -269.97185 0.00000 DYNA PRESS> 0.00000 -256.08206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.27484 244.82605 -649.10089 296.51522 DYNA PROP> 20.29011 -401.63512 251.19900 2.63972 384.12309 DYNA INTERN> 79.95882 107.21271 0.00000 41.80625 34.36691 DYNA EXTERN> -161.35810 -481.11564 0.00000 -269.97185 0.00000 DYNA PRESS> 0.00000 -256.08206 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 -404.52862 239.21940 -643.74802 289.72486 DYNA PROP> 19.69858 -402.22201 245.32819 2.30660 -103.53169 DYNA INTERN> 76.38154 101.96381 0.00000 41.51046 34.48428 DYNA EXTERN> -153.59223 -471.64168 0.00000 -272.85420 0.00000 DYNA PRESS> 0.00000 69.02113 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 -404.06530 230.89663 -634.96194 279.64494 DYNA PROP> 20.50172 -402.12534 237.46792 1.93996 68.00953 DYNA INTERN> 77.96725 117.75656 0.00000 36.44961 45.27277 DYNA EXTERN> -165.66985 -475.32348 0.00000 -271.41479 0.00000 DYNA PRESS> 0.00000 -45.33968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.06530 230.89663 -634.96194 279.64494 DYNA PROP> 20.50172 -402.49826 237.46792 1.56704 68.00953 DYNA INTERN> 77.96725 117.75656 0.00000 36.44961 45.27277 DYNA EXTERN> -165.66985 -475.32348 0.00000 -271.41479 0.00000 DYNA PRESS> 0.00000 -45.33968 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 -404.05975 248.76986 -652.82961 301.29167 DYNA PROP> 20.84656 -402.11090 255.42141 1.94885 280.22418 DYNA INTERN> 89.21532 106.12706 0.00000 38.69794 32.51621 DYNA EXTERN> -165.72931 -483.47478 0.00000 -270.18206 0.00000 DYNA PRESS> 0.00000 -186.81612 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 -404.74452 250.10807 -654.85258 302.91241 DYNA PROP> 19.10783 -402.06959 256.11958 2.67493 52.21378 DYNA INTERN> 63.36603 116.12940 0.00000 39.80798 32.55425 DYNA EXTERN> -158.19560 -480.38102 0.00000 -268.13364 0.00000 DYNA PRESS> 0.00000 -34.80919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.34275 243.54450 -647.88724 294.96309 AVER PROP> 20.38911 -402.17705 250.03924 2.16569 246.93184 AVER INTERN> 78.68506 107.88145 0.00000 38.81643 37.41145 AVER EXTERN> -157.45478 -482.64454 0.00000 -270.58231 0.00000 AVER PRESS> 0.00000 -164.62123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 792.00000 0.32120 8.36742 8.56306 10.13401 FLUC PROP> 0.58291 0.06320 8.21134 0.34070 282.14003 FLUC INTERN> 6.04310 7.10403 0.00000 4.48392 4.56337 FLUC EXTERN> 7.59239 8.91940 0.00000 2.63350 0.00000 FLUC PRESS> 0.00000 188.09335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.29802704E-05 6.29802704E-05 E AT STEP 0 : -402.20857 -402.20857 CORR. COEFFICIENT : 0.28766602 0.28766602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74452 250.10807 -654.85258 302.91241 DYNA PROP> 19.10783 -402.31343 256.11958 2.43109 52.21378 DYNA INTERN> 63.36603 116.12940 0.00000 39.80798 32.55425 DYNA EXTERN> -158.19560 -480.38102 0.00000 -268.13364 0.00000 DYNA PRESS> 0.00000 -34.80919 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 -403.94284 234.12954 -638.07238 283.56040 DYNA PROP> 20.00447 -402.08149 240.88437 1.86135 -31.41372 DYNA INTERN> 82.37073 116.68845 0.00000 35.13359 36.42661 DYNA EXTERN> -163.96307 -479.32117 0.00000 -265.40752 0.00000 DYNA PRESS> 0.00000 20.94248 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 -404.10797 244.00503 -648.11300 295.52085 DYNA PROP> 20.00118 -402.00225 250.43673 2.10572 89.98175 DYNA INTERN> 79.37078 102.15506 0.00000 42.08840 36.21491 DYNA EXTERN> -159.95760 -479.89858 0.00000 -268.08598 0.00000 DYNA PRESS> 0.00000 -59.98784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.10797 244.00503 -648.11300 295.52085 DYNA PROP> 20.00118 -402.91027 250.43673 1.19771 89.98175 DYNA INTERN> 79.37078 102.15506 0.00000 42.08840 36.21491 DYNA EXTERN> -159.95760 -479.89858 0.00000 -268.08598 0.00000 DYNA PRESS> 0.00000 -59.98784 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 -404.34897 238.92839 -643.27735 289.37240 DYNA PROP> 19.05942 -401.90389 244.76568 2.44508 446.43522 DYNA INTERN> 71.89203 126.21554 0.00000 39.49931 36.18742 DYNA EXTERN> -170.45129 -475.22363 0.00000 -271.39674 0.00000 DYNA PRESS> 0.00000 -297.62348 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 -404.27253 231.29981 -635.57234 280.13324 DYNA PROP> 20.19667 -402.13184 237.54732 2.14068 288.23382 DYNA INTERN> 80.29384 105.31054 0.00000 45.93628 41.18731 DYNA EXTERN> -159.67791 -476.01260 0.00000 -272.60979 0.00000 DYNA PRESS> 0.00000 -192.15588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.27253 231.29981 -635.57234 280.13324 DYNA PROP> 20.19667 -399.81596 237.54732 4.45657 288.23382 DYNA INTERN> 80.29384 105.31054 0.00000 45.93628 41.18731 DYNA EXTERN> -159.67791 -476.01260 0.00000 -272.60979 0.00000 DYNA PRESS> 0.00000 -192.15588 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 -404.56641 244.39142 -648.95784 295.98883 DYNA PROP> 19.85403 -402.24891 250.42084 2.31751 -299.00759 DYNA INTERN> 68.15922 104.81935 0.00000 37.27570 33.25665 DYNA EXTERN> -146.39197 -474.43875 0.00000 -271.63804 0.00000 DYNA PRESS> 0.00000 199.33839 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 -404.18404 251.69574 -655.87978 304.83527 DYNA PROP> 19.75688 -402.22278 258.08417 1.96127 291.44405 DYNA INTERN> 75.08174 109.96979 0.00000 41.74948 29.26701 DYNA EXTERN> -170.58291 -466.52952 0.00000 -274.83537 0.00000 DYNA PRESS> 0.00000 -194.29603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.18404 251.69574 -655.87978 304.83527 DYNA PROP> 19.75688 -400.54510 258.08417 3.63894 291.44405 DYNA INTERN> 75.08174 109.96979 0.00000 41.74948 29.26701 DYNA EXTERN> -170.58291 -466.52952 0.00000 -274.83537 0.00000 DYNA PRESS> 0.00000 -194.29603 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 -404.14750 220.17787 -624.32536 266.66316 DYNA PROP> 20.40977 -402.32003 226.67822 1.82747 472.51199 DYNA INTERN> 80.66828 120.16682 0.00000 44.58176 44.57002 DYNA EXTERN> -170.83728 -472.93638 0.00000 -270.53859 0.00000 DYNA PRESS> 0.00000 -315.00799 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 -404.81891 257.64266 -662.46157 312.03775 DYNA PROP> 18.89750 -402.13814 263.31193 2.68076 -227.22856 DYNA INTERN> 67.44782 117.69581 0.00000 29.63527 34.56340 DYNA EXTERN> -163.07477 -477.93314 0.00000 -270.79596 0.00000 DYNA PRESS> 0.00000 151.48570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81891 257.64266 -662.46157 312.03775 DYNA PROP> 18.89750 -403.88307 263.31193 0.93584 -227.22856 DYNA INTERN> 67.44782 117.69581 0.00000 29.63527 34.56340 DYNA EXTERN> -163.07477 -477.93314 0.00000 -270.79596 0.00000 DYNA PRESS> 0.00000 151.48570 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 -403.87049 238.97603 -642.84653 289.43011 DYNA PROP> 19.90307 -402.06855 245.36325 1.80194 251.05002 DYNA INTERN> 79.11858 116.24200 0.00000 30.68612 42.23896 DYNA EXTERN> -159.25267 -485.39806 0.00000 -266.48146 0.00000 DYNA PRESS> 0.00000 -167.36668 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 -404.42879 243.29014 -647.71893 294.65504 DYNA PROP> 20.34148 -402.07609 249.52513 2.35271 229.57299 DYNA INTERN> 91.35007 110.24740 0.00000 37.38613 33.62900 DYNA EXTERN> -161.42143 -486.61583 0.00000 -272.29428 0.00000 DYNA PRESS> 0.00000 -153.04866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.21368 245.19783 -649.41151 296.96549 AVER PROP> 19.97581 -402.11900 251.48099 2.09468 251.67098 AVER INTERN> 76.54446 109.96418 0.00000 37.53646 37.36841 AVER EXTERN> -159.63413 -480.97769 0.00000 -270.21319 0.00000 AVER PRESS> 0.00000 -167.78066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 794.00000 0.33291 8.83558 9.02464 10.70100 FLUC PROP> 0.56600 0.11036 8.65432 0.34271 250.23524 FLUC INTERN> 6.28334 7.01618 0.00000 4.66590 4.32542 FLUC EXTERN> 6.47830 6.34384 0.00000 2.94946 0.00000 FLUC PRESS> 0.00000 166.82350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.60737873E-04 -1.60737873E-04 E AT STEP 0 : -402.03855 -402.03855 CORR. COEFFICIENT : -0.42043920 -0.42043920 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.42879 243.29014 -647.71893 294.65504 DYNA PROP> 20.34148 -400.50882 249.52513 3.91998 229.57299 DYNA INTERN> 91.35007 110.24740 0.00000 37.38613 33.62900 DYNA EXTERN> -161.42143 -486.61583 0.00000 -272.29428 0.00000 DYNA PRESS> 0.00000 -153.04866 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 -404.74742 261.27051 -666.01793 316.43153 DYNA PROP> 19.84084 -402.21609 267.27670 2.53133 974.85199 DYNA INTERN> 75.89436 101.72197 0.00000 45.20258 37.38696 DYNA EXTERN> -163.86358 -490.95233 0.00000 -271.40788 0.00000 DYNA PRESS> 0.00000 -649.90133 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 -404.66679 249.12664 -653.79343 301.72378 DYNA PROP> 19.68714 -402.30332 255.19115 2.36347 281.95725 DYNA INTERN> 70.37872 117.34557 0.00000 37.57276 38.15811 DYNA EXTERN> -155.42984 -488.25615 0.00000 -273.56259 0.00000 DYNA PRESS> 0.00000 -187.97150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.66679 249.12664 -653.79343 301.72378 DYNA PROP> 19.68714 -400.59232 255.19115 4.07447 281.95725 DYNA INTERN> 70.37872 117.34557 0.00000 37.57276 38.15811 DYNA EXTERN> -155.42984 -488.25615 0.00000 -273.56259 0.00000 DYNA PRESS> 0.00000 -187.97150 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 -404.06721 233.40435 -637.47156 282.68210 DYNA PROP> 21.38399 -402.25818 240.28628 1.80904 67.47041 DYNA INTERN> 77.58106 118.61700 0.00000 36.99786 42.85164 DYNA EXTERN> -154.36289 -489.27274 0.00000 -269.88349 0.00000 DYNA PRESS> 0.00000 -44.98027 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 -404.66082 240.24453 -644.90535 290.96641 DYNA PROP> 20.04202 -402.15128 246.40425 2.50955 -162.88168 DYNA INTERN> 75.59698 108.65153 0.00000 42.97622 37.77649 DYNA EXTERN> -150.90170 -491.39812 0.00000 -267.60675 0.00000 DYNA PRESS> 0.00000 108.58778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.66082 240.24453 -644.90535 290.96641 DYNA PROP> 20.04202 -403.70953 246.40425 0.95129 -162.88168 DYNA INTERN> 75.59698 108.65153 0.00000 42.97622 37.77649 DYNA EXTERN> -150.90170 -491.39812 0.00000 -267.60675 0.00000 DYNA PRESS> 0.00000 108.58778 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 -403.67939 235.33262 -639.01201 285.01747 DYNA PROP> 21.97063 -402.34408 242.82693 1.33531 206.78470 DYNA INTERN> 90.21458 113.18349 0.00000 40.05900 38.11562 DYNA EXTERN> -162.49501 -486.16194 0.00000 -271.92774 0.00000 DYNA PRESS> 0.00000 -137.85647 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 -405.12360 260.41934 -665.54294 315.40066 DYNA PROP> 20.01730 -402.26501 266.54318 2.85859 -267.98440 DYNA INTERN> 83.34067 101.20357 0.00000 32.17899 25.19392 DYNA EXTERN> -142.07059 -495.48305 0.00000 -269.90646 0.00000 DYNA PRESS> 0.00000 178.65627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12360 260.41934 -665.54294 315.40066 DYNA PROP> 20.01730 -405.12952 266.54318 -0.00591 -267.98440 DYNA INTERN> 83.34067 101.20357 0.00000 32.17899 25.19392 DYNA EXTERN> -142.07059 -495.48305 0.00000 -269.90646 0.00000 DYNA PRESS> 0.00000 178.65627 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 -404.30531 242.20837 -646.51369 293.34488 DYNA PROP> 20.89896 -402.19867 249.14476 2.10664 475.58294 DYNA INTERN> 81.33694 108.44459 0.00000 33.51342 38.15378 DYNA EXTERN> -158.36693 -478.16840 0.00000 -271.42709 0.00000 DYNA PRESS> 0.00000 -317.05529 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 -403.91059 234.69123 -638.60182 284.24067 DYNA PROP> 21.43343 -402.08571 241.87580 1.82488 322.38638 DYNA INTERN> 82.79964 118.69157 0.00000 26.83908 39.43361 DYNA EXTERN> -164.73036 -470.34923 0.00000 -271.28613 0.00000 DYNA PRESS> 0.00000 -214.92425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.91059 234.69123 -638.60182 284.24067 DYNA PROP> 21.43343 -400.56274 241.87580 3.34785 322.38638 DYNA INTERN> 82.79964 118.69157 0.00000 26.83908 39.43361 DYNA EXTERN> -164.73036 -470.34923 0.00000 -271.28613 0.00000 DYNA PRESS> 0.00000 -214.92425 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 -404.20412 239.87855 -644.08267 290.52317 DYNA PROP> 21.08065 -402.04797 246.84455 2.15614 131.57033 DYNA INTERN> 73.98196 113.52404 0.00000 33.66401 39.75165 DYNA EXTERN> -151.24098 -482.35268 0.00000 -271.41067 0.00000 DYNA PRESS> 0.00000 -87.71355 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 -404.89363 248.71991 -653.61354 301.23117 DYNA PROP> 20.24959 -402.26040 255.42790 2.63323 424.47794 DYNA INTERN> 75.84381 112.91853 0.00000 41.42791 31.24797 DYNA EXTERN> -167.50656 -470.20841 0.00000 -277.33680 0.00000 DYNA PRESS> 0.00000 -282.98529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.45409 245.69684 -650.15093 297.56986 AVER PROP> 20.52861 -402.24528 252.32511 2.20881 243.67976 AVER INTERN> 79.01989 109.65838 0.00000 37.18208 37.38996 AVER EXTERN> -158.01133 -483.74630 0.00000 -271.64362 0.00000 AVER PRESS> 0.00000 -162.45318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 796.00000 0.36974 9.07852 9.28859 10.99523 FLUC PROP> 0.67307 0.08761 8.85793 0.39738 268.15633 FLUC INTERN> 6.27651 7.25225 0.00000 5.10705 4.53738 FLUC EXTERN> 7.05964 7.66452 0.00000 1.67229 0.00000 FLUC PRESS> 0.00000 178.77089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.80955109E-05 7.80955109E-05 E AT STEP 0 : -402.28437 -402.28437 CORR. COEFFICIENT : 0.25733280 0.25733280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.89363 248.71991 -653.61354 301.23117 DYNA PROP> 20.24959 -402.64798 255.42790 2.24565 424.47794 DYNA INTERN> 75.84381 112.91853 0.00000 41.42791 31.24797 DYNA EXTERN> -167.50656 -470.20841 0.00000 -277.33680 0.00000 DYNA PRESS> 0.00000 -282.98529 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 -404.27195 235.89937 -640.17132 285.70389 DYNA PROP> 21.80253 -402.42278 243.50482 1.84917 53.87925 DYNA INTERN> 80.45601 120.76909 0.00000 34.40346 35.35988 DYNA EXTERN> -153.86222 -480.58933 0.00000 -276.70822 0.00000 DYNA PRESS> 0.00000 -35.91950 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 -404.98865 261.73730 -666.72594 316.99687 DYNA PROP> 21.05848 -402.39085 268.40363 2.59780 234.97140 DYNA INTERN> 82.73247 103.14398 0.00000 33.31370 31.64841 DYNA EXTERN> -158.14970 -484.75531 0.00000 -274.65949 0.00000 DYNA PRESS> 0.00000 -156.64760 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> 398200 796.40000 -404.98865 261.73730 -666.72594 316.99687 DYNA PROP> 21.05848 -405.37630 268.40363 -0.38766 234.97140 DYNA INTERN> 82.73247 103.14398 0.00000 33.31370 31.64841 DYNA EXTERN> -158.14970 -484.75531 0.00000 -274.65949 0.00000 DYNA PRESS> 0.00000 -156.64760 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 -404.78217 248.19240 -652.97456 300.59229 DYNA PROP> 20.64737 -402.39373 255.02820 2.38843 -17.57989 DYNA INTERN> 77.55232 114.43276 0.00000 35.04248 39.83322 DYNA EXTERN> -165.98236 -479.32673 0.00000 -274.52626 0.00000 DYNA PRESS> 0.00000 11.71993 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 -404.02023 256.40271 -660.42293 310.53601 DYNA PROP> 21.85615 -402.34602 263.94676 1.67421 456.60139 DYNA INTERN> 88.00746 102.00945 0.00000 33.79979 33.93224 DYNA EXTERN> -158.42497 -488.56795 0.00000 -271.17895 0.00000 DYNA PRESS> 0.00000 -304.40092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.02023 256.40271 -660.42293 310.53601 DYNA PROP> 21.85615 -403.12984 263.94676 0.89039 456.60139 DYNA INTERN> 88.00746 102.00945 0.00000 33.79979 33.93224 DYNA EXTERN> -158.42497 -488.56795 0.00000 -271.17895 0.00000 DYNA PRESS> 0.00000 -304.40092 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 -404.14602 247.18969 -651.33571 299.37788 DYNA PROP> 21.79189 -402.19468 254.56502 1.95133 714.32689 DYNA INTERN> 92.18448 102.97331 0.00000 34.91470 32.88996 DYNA EXTERN> -152.86144 -492.14943 0.00000 -269.28730 0.00000 DYNA PRESS> 0.00000 -476.21793 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 -404.88172 261.92343 -666.80515 317.22230 DYNA PROP> 20.35222 -402.17306 268.36484 2.70866 388.98205 DYNA INTERN> 82.94981 106.57503 0.00000 30.04099 24.48331 DYNA EXTERN> -154.08759 -489.48136 0.00000 -267.28533 0.00000 DYNA PRESS> 0.00000 -259.32136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98979 OLD TEMPERATURE - 317.2223 NEW TEMPERATURE - 310.7798 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8347776 VELOCITY : 1.57829227E-16 -1.94132475E-14 -2.13039566E-03 ANGULAR MOMENTUM : -111.84361 149.11525 2.57280377E-10 KINETIC ENERGY : 7.98147843E-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> 398600 797.20000 -410.24943 256.55572 -666.80515 310.72133 DYNA PROP> 20.35222 -408.10377 262.99573 2.14566 388.32371 DYNA INTERN> 82.94981 106.57503 0.00000 30.04099 24.48331 DYNA EXTERN> -154.08759 -489.48136 0.00000 -267.28533 0.00000 DYNA PRESS> 0.00000 -258.88248 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 -409.64487 246.01836 -655.66322 297.95925 DYNA PROP> 20.59029 -407.48419 252.67753 2.16068 467.49939 DYNA INTERN> 86.93034 117.79724 0.00000 32.02368 31.93275 DYNA EXTERN> -163.67042 -490.84389 0.00000 -269.83292 0.00000 DYNA PRESS> 0.00000 -311.66626 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 -409.77433 243.79849 -653.57282 295.27071 DYNA PROP> 20.87000 -407.29261 250.56740 2.48171 -163.70153 DYNA INTERN> 73.31236 116.94452 0.00000 36.26380 31.60107 DYNA EXTERN> -164.92864 -480.83670 0.00000 -265.92923 0.00000 DYNA PRESS> 0.00000 109.13435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.77433 243.79849 -653.57282 295.27071 DYNA PROP> 20.87000 -406.07178 250.56740 3.70255 -163.70153 DYNA INTERN> 73.31236 116.94452 0.00000 36.26380 31.60107 DYNA EXTERN> -164.92864 -480.83670 0.00000 -265.92923 0.00000 DYNA PRESS> 0.00000 109.13435 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 -410.57462 253.97595 -664.55057 307.59690 DYNA PROP> 19.47226 -407.42983 260.20179 3.14479 177.21641 DYNA INTERN> 72.99286 100.76743 0.00000 39.29154 37.22892 DYNA EXTERN> -160.26515 -485.88390 0.00000 -268.68227 0.00000 DYNA PRESS> 0.00000 -118.14427 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 -410.23019 250.20836 -660.43855 303.03387 DYNA PROP> 20.30789 -407.63862 256.80604 2.59157 -127.28472 DYNA INTERN> 71.79809 100.55027 0.00000 39.19535 42.09195 DYNA EXTERN> -157.58617 -488.59187 0.00000 -267.89616 0.00000 DYNA PRESS> 0.00000 84.85648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.66649 246.81674 -653.48323 298.92619 AVER PROP> 20.91908 -404.36059 253.73529 2.30590 261.42678 AVER INTERN> 79.92167 111.47457 0.00000 34.86692 34.54729 AVER EXTERN> -158.30670 -484.91081 0.00000 -271.07617 0.00000 AVER PRESS> 0.00000 -174.28452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 798.00000 2.55591 8.89575 9.31049 10.77387 FLUC PROP> 0.62551 2.54785 8.66960 0.41073 295.37481 FLUC INTERN> 6.11020 7.26470 0.00000 4.56648 4.18878 FLUC EXTERN> 6.56330 7.43000 0.00000 3.35129 0.00000 FLUC PRESS> 0.00000 196.91654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.40104551E-03 -7.40104551E-03 E AT STEP 0 : -400.65637 -400.65637 CORR. COEFFICIENT : -0.83854784 -0.83854784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23019 250.20836 -660.43855 303.03387 DYNA PROP> 20.30789 -408.92913 256.80604 1.30106 -127.28472 DYNA INTERN> 71.79809 100.55027 0.00000 39.19535 42.09195 DYNA EXTERN> -157.58617 -488.59187 0.00000 -267.89616 0.00000 DYNA PRESS> 0.00000 84.85648 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 -409.61128 231.20648 -640.81776 280.02020 DYNA PROP> 20.84719 -407.58555 238.43984 2.02573 302.35273 DYNA INTERN> 77.99904 129.84168 0.00000 39.52999 35.86575 DYNA EXTERN> -162.63701 -492.18342 0.00000 -269.23379 0.00000 DYNA PRESS> 0.00000 -201.56849 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 -409.42346 238.42253 -647.84598 288.75974 DYNA PROP> 21.78008 -407.62265 245.84599 1.80080 661.36098 DYNA INTERN> 86.56279 108.47689 0.00000 32.21812 34.11308 DYNA EXTERN> -151.79410 -488.53399 0.00000 -268.88879 0.00000 DYNA PRESS> 0.00000 -440.90732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.42346 238.42253 -647.84598 288.75974 DYNA PROP> 21.78008 -406.03935 245.84599 3.38410 661.36098 DYNA INTERN> 86.56279 108.47689 0.00000 32.21812 34.11308 DYNA EXTERN> -151.79410 -488.53399 0.00000 -268.88879 0.00000 DYNA PRESS> 0.00000 -440.90732 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 -409.82247 243.64452 -653.46699 295.08424 DYNA PROP> 21.37676 -407.62583 250.55888 2.19664 201.46708 DYNA INTERN> 82.41283 103.18141 0.00000 42.70484 31.79002 DYNA EXTERN> -160.75500 -482.81834 0.00000 -269.98275 0.00000 DYNA PRESS> 0.00000 -134.31139 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 -409.73801 239.64434 -649.38234 290.23951 DYNA PROP> 21.38165 -407.54411 246.78611 2.19389 -96.18939 DYNA INTERN> 77.13746 99.42935 0.00000 35.80206 38.79883 DYNA EXTERN> -143.87721 -488.55157 0.00000 -268.12126 0.00000 DYNA PRESS> 0.00000 64.12626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73801 239.64434 -649.38234 290.23951 DYNA PROP> 21.38165 -405.64830 246.78611 4.08971 -96.18939 DYNA INTERN> 77.13746 99.42935 0.00000 35.80206 38.79883 DYNA EXTERN> -143.87721 -488.55157 0.00000 -268.12126 0.00000 DYNA PRESS> 0.00000 64.12626 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 -409.63945 243.78921 -653.42866 295.25948 DYNA PROP> 21.30222 -407.57059 251.02621 2.06886 521.13332 DYNA INTERN> 85.68562 110.74574 0.00000 35.37731 38.00902 DYNA EXTERN> -174.95695 -476.43414 0.00000 -271.85526 0.00000 DYNA PRESS> 0.00000 -347.42221 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 -409.88388 246.63696 -656.52085 298.70846 DYNA PROP> 21.40312 -407.66162 253.84147 2.22227 228.64915 DYNA INTERN> 86.89246 112.30548 0.00000 41.18733 26.85833 DYNA EXTERN> -172.71272 -476.66178 0.00000 -274.38994 0.00000 DYNA PRESS> 0.00000 -152.43277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88388 246.63696 -656.52085 298.70846 DYNA PROP> 21.40312 -410.01550 253.84147 -0.13162 228.64915 DYNA INTERN> 86.89246 112.30548 0.00000 41.18733 26.85833 DYNA EXTERN> -172.71272 -476.66178 0.00000 -274.38994 0.00000 DYNA PRESS> 0.00000 -152.43277 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 -409.70761 251.31316 -661.02077 304.37193 DYNA PROP> 20.96770 -407.50237 258.58107 2.20524 -124.37992 DYNA INTERN> 73.38744 113.38602 0.00000 29.39024 34.22312 DYNA EXTERN> -153.12417 -488.09911 0.00000 -270.18433 0.00000 DYNA PRESS> 0.00000 82.91994 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 -409.62065 235.92312 -645.54378 285.73265 DYNA PROP> 21.36946 -407.52565 243.40645 2.09500 -507.68419 DYNA INTERN> 81.83728 110.24617 0.00000 41.03025 37.85137 DYNA EXTERN> -155.12701 -494.94574 0.00000 -266.43611 0.00000 DYNA PRESS> 0.00000 338.45612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62065 235.92312 -645.54378 285.73265 DYNA PROP> 21.36946 -407.22518 243.40645 2.39547 -507.68419 DYNA INTERN> 81.83728 110.24617 0.00000 41.03025 37.85137 DYNA EXTERN> -155.12701 -494.94574 0.00000 -266.43611 0.00000 DYNA PRESS> 0.00000 338.45612 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 -409.16876 240.78153 -649.95029 291.61679 DYNA PROP> 22.21489 -407.60329 248.69396 1.56547 483.07905 DYNA INTERN> 90.04175 109.07054 0.00000 35.06673 32.66478 DYNA EXTERN> -160.41878 -487.63687 0.00000 -268.73844 0.00000 DYNA PRESS> 0.00000 -322.05270 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 -409.79819 254.09452 -663.89271 307.74050 DYNA PROP> 20.99923 -407.49968 261.36468 2.29851 545.73543 DYNA INTERN> 76.64869 107.76301 0.00000 37.97033 36.37774 DYNA EXTERN> -161.14230 -491.68622 0.00000 -269.82395 0.00000 DYNA PRESS> 0.00000 -363.82362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.90105 244.27981 -654.18087 295.85365 AVER PROP> 21.17301 -407.55197 251.32571 2.34908 236.54250 AVER INTERN> 81.76706 109.45464 0.00000 35.61977 34.76358 AVER EXTERN> -157.96848 -487.68056 0.00000 -270.13687 0.00000 AVER PRESS> 0.00000 -157.69500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 800.00000 0.36101 8.43351 8.65682 10.21404 FLUC PROP> 0.65016 0.06767 8.20979 0.39241 302.68447 FLUC INTERN> 6.78935 7.23849 0.00000 4.09746 4.52541 FLUC EXTERN> 7.18381 5.64232 0.00000 1.98391 0.00000 FLUC PRESS> 0.00000 201.78965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.35638729E-04 1.35638729E-04 E AT STEP 0 : -407.61986 -407.61986 CORR. COEFFICIENT : 0.57865130 0.57865130 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79819 254.09452 -663.89271 307.74050 DYNA PROP> 20.99923 -405.82315 261.36468 3.97504 545.73543 DYNA INTERN> 76.64869 107.76301 0.00000 37.97033 36.37774 DYNA EXTERN> -161.14230 -491.68622 0.00000 -269.82395 0.00000 DYNA PRESS> 0.00000 -363.82362 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 -409.57613 238.11278 -647.68891 288.38460 DYNA PROP> 22.69214 -407.71261 245.79053 1.86351 460.92664 DYNA INTERN> 91.15087 107.70481 0.00000 33.86213 36.02472 DYNA EXTERN> -163.16967 -484.92804 0.00000 -268.33372 0.00000 DYNA PRESS> 0.00000 -307.28443 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 -410.73501 251.61686 -662.35187 304.73974 DYNA PROP> 20.57116 -407.58557 258.08964 3.14944 284.22889 DYNA INTERN> 73.60442 94.84761 0.00000 40.69102 40.38134 DYNA EXTERN> -165.54015 -473.74894 0.00000 -272.58717 0.00000 DYNA PRESS> 0.00000 -189.48593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.73501 251.61686 -662.35187 304.73974 DYNA PROP> 20.57116 -408.05243 258.08964 2.68258 284.22889 DYNA INTERN> 73.60442 94.84761 0.00000 40.69102 40.38134 DYNA EXTERN> -165.54015 -473.74894 0.00000 -272.58717 0.00000 DYNA PRESS> 0.00000 -189.48593 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 -410.22790 239.44921 -649.67711 290.00319 DYNA PROP> 20.91908 -407.63174 246.21171 2.59616 373.97261 DYNA INTERN> 83.06716 105.18956 0.00000 37.88096 35.80346 DYNA EXTERN> -157.42626 -482.19377 0.00000 -271.99821 0.00000 DYNA PRESS> 0.00000 -249.31507 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 -409.81630 246.23058 -656.04688 298.21628 DYNA PROP> 21.67148 -407.75732 253.43545 2.05898 372.99070 DYNA INTERN> 84.48167 108.43523 0.00000 37.68052 31.15171 DYNA EXTERN> -163.97958 -477.27997 0.00000 -276.53646 0.00000 DYNA PRESS> 0.00000 -248.66046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.81630 246.23058 -656.04688 298.21628 DYNA PROP> 21.67148 -408.62417 253.43545 1.19214 372.99070 DYNA INTERN> 84.48167 108.43523 0.00000 37.68052 31.15171 DYNA EXTERN> -163.97958 -477.27997 0.00000 -276.53646 0.00000 DYNA PRESS> 0.00000 -248.66046 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 -409.51926 248.21415 -657.73341 300.61863 DYNA PROP> 21.50590 -407.57077 255.66121 1.94849 -20.85713 DYNA INTERN> 79.01897 108.42855 0.00000 29.11650 35.64656 DYNA EXTERN> -149.79315 -489.96931 0.00000 -270.18152 0.00000 DYNA PRESS> 0.00000 13.90475 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 -410.21931 251.24177 -661.46109 304.28547 DYNA PROP> 21.00918 -407.36518 258.21100 2.85413 -103.30441 DYNA INTERN> 72.60714 116.79214 0.00000 23.20964 36.11648 DYNA EXTERN> -148.71691 -489.86423 0.00000 -271.60534 0.00000 DYNA PRESS> 0.00000 68.86961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21931 251.24177 -661.46109 304.28547 DYNA PROP> 21.00918 -405.35686 258.21100 4.86245 -103.30441 DYNA INTERN> 72.60714 116.79214 0.00000 23.20964 36.11648 DYNA EXTERN> -148.71691 -489.86423 0.00000 -271.60534 0.00000 DYNA PRESS> 0.00000 68.86961 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 -409.73667 231.92461 -641.66128 280.88995 DYNA PROP> 21.93354 -407.57398 239.41286 2.16269 698.84792 DYNA INTERN> 86.35149 114.05832 0.00000 39.78124 37.52186 DYNA EXTERN> -158.02159 -486.21841 0.00000 -275.13420 0.00000 DYNA PRESS> 0.00000 -465.89861 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 -409.05759 240.97714 -650.03474 291.85371 DYNA PROP> 22.99701 -407.51525 249.33645 1.54234 60.96070 DYNA INTERN> 83.54887 104.61777 0.00000 35.00427 30.21207 DYNA EXTERN> -152.35969 -479.99074 0.00000 -271.06729 0.00000 DYNA PRESS> 0.00000 -40.64047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05759 240.97714 -650.03474 291.85371 DYNA PROP> 22.99701 -404.15539 249.33645 4.90220 60.96070 DYNA INTERN> 83.54887 104.61777 0.00000 35.00427 30.21207 DYNA EXTERN> -152.35969 -479.99074 0.00000 -271.06729 0.00000 DYNA PRESS> 0.00000 -40.64047 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 -409.83728 244.10371 -653.94099 295.64037 DYNA PROP> 21.54904 -407.49587 251.57125 2.34141 -162.61938 DYNA INTERN> 75.40320 114.51980 0.00000 33.21445 30.56030 DYNA EXTERN> -145.30746 -494.62713 0.00000 -267.70415 0.00000 DYNA PRESS> 0.00000 108.41292 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 -409.54843 245.15986 -654.70828 296.91950 DYNA PROP> 22.20667 -407.60040 252.77602 1.94803 619.06880 DYNA INTERN> 92.05209 99.34446 0.00000 31.93183 34.03137 DYNA EXTERN> -161.50212 -475.86979 0.00000 -274.69612 0.00000 DYNA PRESS> 0.00000 -412.71253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.98272 244.08795 -654.07068 295.62129 AVER PROP> 21.40729 -407.58801 251.27292 2.39471 259.22527 AVER INTERN> 81.68991 107.87810 0.00000 32.94967 34.74832 AVER EXTERN> -155.89910 -483.47994 0.00000 -271.95764 0.00000 AVER PRESS> 0.00000 -172.81685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 802.00000 0.40478 8.34609 8.60658 10.10817 FLUC PROP> 0.68603 0.11162 8.08745 0.43970 271.54671 FLUC INTERN> 6.41980 6.87100 0.00000 4.20339 3.93408 FLUC EXTERN> 7.21690 6.24372 0.00000 2.04142 0.00000 FLUC PRESS> 0.00000 181.03114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10820965E-04 2.10820965E-04 E AT STEP 0 : -407.69353 -407.69353 CORR. COEFFICIENT : 0.54521556 0.54521556 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54843 245.15986 -654.70828 296.91950 DYNA PROP> 22.20667 -405.69793 252.77602 3.85049 619.06880 DYNA INTERN> 92.05209 99.34446 0.00000 31.93183 34.03137 DYNA EXTERN> -161.50212 -475.86979 0.00000 -274.69612 0.00000 DYNA PRESS> 0.00000 -412.71253 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 -409.14531 238.99552 -648.14082 289.45370 DYNA PROP> 22.34743 -407.69753 246.91151 1.44778 92.41106 DYNA INTERN> 84.63450 118.94569 0.00000 29.62819 29.29490 DYNA EXTERN> -157.06889 -479.99973 0.00000 -273.57549 0.00000 DYNA PRESS> 0.00000 -61.60737 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 -409.32922 226.09518 -635.42440 273.82977 DYNA PROP> 21.99547 -407.63065 233.79967 1.69856 203.14370 DYNA INTERN> 89.56072 120.39854 0.00000 30.76390 37.14570 DYNA EXTERN> -150.27728 -492.38614 0.00000 -270.62983 0.00000 DYNA PRESS> 0.00000 -135.42913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.32922 226.09518 -635.42440 273.82977 DYNA PROP> 21.99547 -407.93580 233.79967 1.39342 203.14370 DYNA INTERN> 89.56072 120.39854 0.00000 30.76390 37.14570 DYNA EXTERN> -150.27728 -492.38614 0.00000 -270.62983 0.00000 DYNA PRESS> 0.00000 -135.42913 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 -409.37173 241.84510 -651.21683 292.90491 DYNA PROP> 21.26377 -407.50085 249.36791 1.87088 572.69837 DYNA INTERN> 82.26484 110.19862 0.00000 34.17948 35.17255 DYNA EXTERN> -148.53340 -497.67257 0.00000 -266.82635 0.00000 DYNA PRESS> 0.00000 -381.79891 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 -409.46253 241.63295 -651.09548 292.64797 DYNA PROP> 21.08030 -407.42795 248.54472 2.03458 415.16592 DYNA INTERN> 80.16316 103.53161 0.00000 36.21022 38.76398 DYNA EXTERN> -155.96668 -485.82502 0.00000 -267.97277 0.00000 DYNA PRESS> 0.00000 -276.77728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.46253 241.63295 -651.09548 292.64797 DYNA PROP> 21.08030 -406.34769 248.54472 3.11484 415.16592 DYNA INTERN> 80.16316 103.53161 0.00000 36.21022 38.76398 DYNA EXTERN> -155.96668 -485.82502 0.00000 -267.97277 0.00000 DYNA PRESS> 0.00000 -276.77728 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 -409.82859 255.27014 -665.09873 309.16433 DYNA PROP> 19.38703 -407.31829 261.79668 2.51030 216.00217 DYNA INTERN> 66.80210 111.34861 0.00000 38.40859 39.05075 DYNA EXTERN> -160.26978 -488.90012 0.00000 -271.53888 0.00000 DYNA PRESS> 0.00000 -144.00145 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 -409.24923 238.82194 -648.07117 289.24348 DYNA PROP> 21.46417 -407.59666 246.14378 1.65257 -337.89129 DYNA INTERN> 81.78800 104.36952 0.00000 41.33850 28.37167 DYNA EXTERN> -134.45727 -497.05251 0.00000 -272.42908 0.00000 DYNA PRESS> 0.00000 225.26086 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> 401600 803.20000 -409.24923 238.82194 -648.07117 289.24348 DYNA PROP> 21.46417 -408.13732 246.14378 1.11191 -337.89129 DYNA INTERN> 81.78800 104.36952 0.00000 41.33850 28.37167 DYNA EXTERN> -134.45727 -497.05251 0.00000 -272.42908 0.00000 DYNA PRESS> 0.00000 225.26086 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 -409.86695 249.48796 -659.35491 302.16138 DYNA PROP> 20.27978 -407.43226 255.93409 2.43469 -146.43959 DYNA INTERN> 78.75245 94.35208 0.00000 32.38870 36.53231 DYNA EXTERN> -138.47572 -492.66839 0.00000 -270.23633 0.00000 DYNA PRESS> 0.00000 97.62639 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 -409.85181 235.54148 -645.39329 285.27043 DYNA PROP> 20.36684 -407.51017 241.93500 2.34164 372.19826 DYNA INTERN> 74.33536 114.68990 0.00000 42.66168 33.51304 DYNA EXTERN> -151.27669 -484.87178 0.00000 -274.44481 0.00000 DYNA PRESS> 0.00000 -248.13217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85181 235.54148 -645.39329 285.27043 DYNA PROP> 20.36684 -406.30947 241.93500 3.54234 372.19826 DYNA INTERN> 74.33536 114.68990 0.00000 42.66168 33.51304 DYNA EXTERN> -151.27669 -484.87178 0.00000 -274.44481 0.00000 DYNA PRESS> 0.00000 -248.13217 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 -410.14745 237.76834 -647.91578 287.96743 DYNA PROP> 19.65360 -407.60734 243.73306 2.54011 -149.59379 DYNA INTERN> 79.45078 100.33729 0.00000 41.42185 32.71409 DYNA EXTERN> -149.15001 -480.24358 0.00000 -272.44620 0.00000 DYNA PRESS> 0.00000 99.72919 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 -410.13337 244.13046 -654.26383 295.67277 DYNA PROP> 20.00659 -407.60325 250.30702 2.53012 464.38860 DYNA INTERN> 68.55081 121.94978 0.00000 32.90403 37.10843 DYNA EXTERN> -157.04053 -484.72875 0.00000 -273.00761 0.00000 DYNA PRESS> 0.00000 -309.59240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.79153 243.63956 -653.43109 295.07822 AVER PROP> 20.74564 -407.52434 250.44019 2.26719 253.30425 AVER INTERN> 79.00182 108.81846 0.00000 36.26159 33.42553 AVER EXTERN> -152.96732 -486.03325 0.00000 -271.93792 0.00000 AVER PRESS> 0.00000 -168.86950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 804.00000 0.37415 8.22620 8.44632 9.96296 FLUC PROP> 0.73547 0.09090 8.01723 0.39604 255.84656 FLUC INTERN> 6.41302 7.11259 0.00000 4.34062 3.85764 FLUC EXTERN> 7.67978 6.21440 0.00000 3.07256 0.00000 FLUC PRESS> 0.00000 170.56437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92135904E-05 -1.92135904E-05 E AT STEP 0 : -407.51472 -407.51472 CORR. COEFFICIENT : -6.10147080E-02 -6.10147080E-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> 402000 804.00000 -410.13337 244.13046 -654.26383 295.67277 DYNA PROP> 20.00659 -407.83377 250.30702 2.29960 464.38860 DYNA INTERN> 68.55081 121.94978 0.00000 32.90403 37.10843 DYNA EXTERN> -157.04053 -484.72875 0.00000 -273.00761 0.00000 DYNA PRESS> 0.00000 -309.59240 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 -410.14457 252.68952 -662.83409 306.03887 DYNA PROP> 20.42667 -407.59840 258.98988 2.54617 634.63366 DYNA INTERN> 79.45707 106.11578 0.00000 35.12561 28.93200 DYNA EXTERN> -157.45018 -482.69209 0.00000 -272.32229 0.00000 DYNA PRESS> 0.00000 -423.08911 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 -410.21622 257.61772 -667.83394 312.00755 DYNA PROP> 19.95572 -407.45479 263.74323 2.76143 470.29371 DYNA INTERN> 79.14302 93.95858 0.00000 35.70766 32.11338 DYNA EXTERN> -158.30910 -481.07724 0.00000 -269.37025 0.00000 DYNA PRESS> 0.00000 -313.52914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21622 257.61772 -667.83394 312.00755 DYNA PROP> 19.95572 -407.98202 263.74323 2.23419 470.29371 DYNA INTERN> 79.14302 93.95858 0.00000 35.70766 32.11338 DYNA EXTERN> -158.30910 -481.07724 0.00000 -269.37025 0.00000 DYNA PRESS> 0.00000 -313.52914 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 -409.30547 241.44632 -650.75179 292.42194 DYNA PROP> 20.83360 -407.40497 248.03858 1.90051 78.78780 DYNA INTERN> 77.70922 105.80048 0.00000 32.83525 40.96226 DYNA EXTERN> -145.90616 -498.19795 0.00000 -263.95490 0.00000 DYNA PRESS> 0.00000 -52.52520 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 -409.46502 243.13586 -652.60088 294.46819 DYNA PROP> 20.61357 -407.38778 249.84906 2.07724 -121.33025 DYNA INTERN> 76.69634 113.08062 0.00000 43.33603 37.80215 DYNA EXTERN> -165.28152 -491.74734 0.00000 -266.48717 0.00000 DYNA PRESS> 0.00000 80.88683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.46502 243.13586 -652.60088 294.46819 DYNA PROP> 20.61357 -407.39129 249.84906 2.07373 -121.33025 DYNA INTERN> 76.69634 113.08062 0.00000 43.33603 37.80215 DYNA EXTERN> -165.28152 -491.74734 0.00000 -266.48717 0.00000 DYNA PRESS> 0.00000 80.88683 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 -409.07167 235.74821 -644.81988 285.52080 DYNA PROP> 21.62618 -407.40567 242.95870 1.66600 168.06786 DYNA INTERN> 84.53894 103.84563 0.00000 42.72892 39.55983 DYNA EXTERN> -152.76458 -494.74812 0.00000 -267.98050 0.00000 DYNA PRESS> 0.00000 -112.04524 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 -410.19714 253.01045 -663.20759 306.42755 DYNA PROP> 19.21853 -407.39190 258.88774 2.80524 365.37134 DYNA INTERN> 65.07834 103.70394 0.00000 46.14673 28.83481 DYNA EXTERN> -167.21058 -468.01179 0.00000 -271.74905 0.00000 DYNA PRESS> 0.00000 -243.58089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.19714 253.01045 -663.20759 306.42755 DYNA PROP> 19.21853 -406.63269 258.88774 3.56445 365.37134 DYNA INTERN> 65.07834 103.70394 0.00000 46.14673 28.83481 DYNA EXTERN> -167.21058 -468.01179 0.00000 -271.74905 0.00000 DYNA PRESS> 0.00000 -243.58089 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 -409.47811 244.00245 -653.48056 295.51773 DYNA PROP> 20.56435 -407.56447 250.75224 1.91364 449.92678 DYNA INTERN> 82.11363 106.77238 0.00000 36.20361 33.20272 DYNA EXTERN> -156.96906 -486.03748 0.00000 -268.76635 0.00000 DYNA PRESS> 0.00000 -299.95119 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 -410.00727 245.36006 -655.36733 297.16197 DYNA PROP> 19.98523 -407.54596 251.65524 2.46130 403.50592 DYNA INTERN> 77.04757 105.45793 0.00000 38.90051 30.43150 DYNA EXTERN> -148.75390 -486.44312 0.00000 -272.00782 0.00000 DYNA PRESS> 0.00000 -269.00395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00727 245.36006 -655.36733 297.16197 DYNA PROP> 19.98523 -406.50718 251.65524 3.50009 403.50592 DYNA INTERN> 77.04757 105.45793 0.00000 38.90051 30.43150 DYNA EXTERN> -148.75390 -486.44312 0.00000 -272.00782 0.00000 DYNA PRESS> 0.00000 -269.00395 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 -410.06688 261.84109 -671.90797 317.12258 DYNA PROP> 19.34443 -407.48521 267.95385 2.58167 104.60320 DYNA INTERN> 66.27941 103.90541 0.00000 32.92606 31.91618 DYNA EXTERN> -145.51593 -489.91630 0.00000 -271.50280 0.00000 DYNA PRESS> 0.00000 -69.73546 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 -408.81341 227.86808 -636.68149 275.97697 DYNA PROP> 21.31785 -407.53660 235.12580 1.27681 -373.99990 DYNA INTERN> 80.29470 110.90421 0.00000 33.10907 43.32987 DYNA EXTERN> -149.94185 -483.12949 0.00000 -271.24799 0.00000 DYNA PRESS> 0.00000 249.33326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.68129 242.95391 -652.63521 294.24782 AVER PROP> 20.35323 -407.49964 249.50221 2.18166 241.10703 AVER INTERN> 77.34355 107.93848 0.00000 36.55684 35.03097 AVER EXTERN> -155.55674 -484.00871 0.00000 -269.93960 0.00000 AVER PRESS> 0.00000 -160.73802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 806.00000 0.35206 8.27965 8.48021 10.02771 FLUC PROP> 0.57211 0.10680 8.09656 0.36790 250.42487 FLUC INTERN> 5.62805 7.05062 0.00000 4.00090 4.00174 FLUC EXTERN> 7.28259 7.43505 0.00000 2.40649 0.00000 FLUC PRESS> 0.00000 166.94991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.43572943E-05 -3.43572943E-05 E AT STEP 0 : -407.48244 -407.48244 CORR. COEFFICIENT : -9.28681765E-02 -9.28681765E-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> 403000 806.00000 -408.81341 227.86808 -636.68149 275.97697 DYNA PROP> 21.31785 -407.08163 235.12580 1.73178 -373.99990 DYNA INTERN> 80.29470 110.90421 0.00000 33.10907 43.32987 DYNA EXTERN> -149.94185 -483.12949 0.00000 -271.24799 0.00000 DYNA PRESS> 0.00000 249.33326 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 -410.00677 242.46538 -652.47215 293.65615 DYNA PROP> 19.71685 -407.45789 248.52735 2.54888 175.61041 DYNA INTERN> 72.36022 107.83994 0.00000 38.69961 38.29433 DYNA EXTERN> -158.07963 -475.53127 0.00000 -276.05535 0.00000 DYNA PRESS> 0.00000 -117.07360 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 -409.75672 234.18345 -643.94017 283.62568 DYNA PROP> 20.18550 -407.51155 240.56568 2.24517 171.03889 DYNA INTERN> 75.68651 106.43945 0.00000 30.82813 44.98492 DYNA EXTERN> -142.46596 -483.82783 0.00000 -275.58539 0.00000 DYNA PRESS> 0.00000 -114.02592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.75672 234.18345 -643.94017 283.62568 DYNA PROP> 20.18550 -407.19312 240.56568 2.56360 171.03889 DYNA INTERN> 75.68651 106.43945 0.00000 30.82813 44.98492 DYNA EXTERN> -142.46596 -483.82783 0.00000 -275.58539 0.00000 DYNA PRESS> 0.00000 -114.02592 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 -410.14861 249.21478 -659.36339 301.83053 DYNA PROP> 19.90319 -407.40793 255.20402 2.74068 -77.91784 DYNA INTERN> 70.24361 114.52324 0.00000 28.77118 30.14275 DYNA EXTERN> -151.18844 -478.41186 0.00000 -273.44387 0.00000 DYNA PRESS> 0.00000 51.94523 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 -409.54832 235.24847 -644.79679 284.91556 DYNA PROP> 20.28811 -407.43176 241.79603 2.11656 651.15413 DYNA INTERN> 70.63048 104.44081 0.00000 51.46495 44.21532 DYNA EXTERN> -160.74037 -480.44921 0.00000 -274.35877 0.00000 DYNA PRESS> 0.00000 -434.10276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54832 235.24847 -644.79679 284.91556 DYNA PROP> 20.28811 -406.51148 241.79603 3.03684 651.15413 DYNA INTERN> 70.63048 104.44081 0.00000 51.46495 44.21532 DYNA EXTERN> -160.74037 -480.44921 0.00000 -274.35877 0.00000 DYNA PRESS> 0.00000 -434.10276 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 -410.27175 272.85539 -683.12714 330.46228 DYNA PROP> 19.77750 -407.43458 278.93123 2.83717 732.64558 DYNA INTERN> 77.20917 95.22932 0.00000 33.16298 33.69009 DYNA EXTERN> -174.18137 -472.86187 0.00000 -275.37547 0.00000 DYNA PRESS> 0.00000 -488.43039 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 -409.23038 232.09103 -641.32141 281.09150 DYNA PROP> 21.80120 -407.48112 239.26427 1.74926 -100.28090 DYNA INTERN> 83.46555 107.24900 0.00000 39.64388 37.76062 DYNA EXTERN> -146.55388 -492.24366 0.00000 -270.64292 0.00000 DYNA PRESS> 0.00000 66.85393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.23038 232.09103 -641.32141 281.09150 DYNA PROP> 21.80120 -407.39319 239.26427 1.83719 -100.28090 DYNA INTERN> 83.46555 107.24900 0.00000 39.64388 37.76062 DYNA EXTERN> -146.55388 -492.24366 0.00000 -270.64292 0.00000 DYNA PRESS> 0.00000 66.85393 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 -409.52248 239.39489 -648.91737 289.93740 DYNA PROP> 20.57647 -407.48975 246.17826 2.03274 608.94501 DYNA INTERN> 73.64424 109.12706 0.00000 46.22009 41.58327 DYNA EXTERN> -160.51048 -488.21601 0.00000 -270.76553 0.00000 DYNA PRESS> 0.00000 -405.96334 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 -409.69188 230.01134 -639.70321 278.57273 DYNA PROP> 21.28303 -407.67049 236.78884 2.02139 198.94602 DYNA INTERN> 76.52593 115.48152 0.00000 49.94991 36.11211 DYNA EXTERN> -158.27286 -490.00030 0.00000 -269.49952 0.00000 DYNA PRESS> 0.00000 -132.63068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69188 230.01134 -639.70321 278.57273 DYNA PROP> 21.28303 -410.71578 236.78884 -1.02390 198.94602 DYNA INTERN> 76.52593 115.48152 0.00000 49.94991 36.11211 DYNA EXTERN> -158.27286 -490.00030 0.00000 -269.49952 0.00000 DYNA PRESS> 0.00000 -132.63068 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 -409.06478 238.23836 -647.30314 288.53669 DYNA PROP> 21.25772 -407.57864 245.29175 1.48615 430.25762 DYNA INTERN> 83.04760 117.06253 0.00000 39.32585 34.38755 DYNA EXTERN> -163.40640 -483.77910 0.00000 -273.94118 0.00000 DYNA PRESS> 0.00000 -286.83841 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 -409.71961 236.22658 -645.94620 286.10018 DYNA PROP> 20.17017 -407.35173 242.46968 2.36789 -237.46168 DYNA INTERN> 77.33070 96.73392 0.00000 34.84216 37.64962 DYNA EXTERN> -144.30707 -472.68341 0.00000 -275.51212 0.00000 DYNA PRESS> 0.00000 158.30778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.66428 241.27667 -650.94095 292.21647 AVER PROP> 20.45531 -407.47466 247.84302 2.18962 247.67781 AVER INTERN> 76.87709 106.73390 0.00000 39.06129 36.30918 AVER EXTERN> -151.73450 -485.16356 0.00000 -273.02436 0.00000 AVER PRESS> 0.00000 -165.11854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 808.00000 0.40138 8.90592 9.15522 10.78619 FLUC PROP> 0.68061 0.07453 8.68578 0.43284 253.95329 FLUC INTERN> 5.68894 6.91184 0.00000 5.48620 4.44864 FLUC EXTERN> 6.95864 7.82243 0.00000 2.29164 0.00000 FLUC PRESS> 0.00000 169.30219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.81451227E-05 -5.81451227E-05 E AT STEP 0 : -407.44555 -407.44555 CORR. COEFFICIENT : -0.22521291 -0.22521291 VELOCITIES HAVE BEEN SCALED - 1.04128 OLD TEMPERATURE - 286.1002 NEW TEMPERATURE - 310.2052 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5888781 VELOCITY : 7.53779762E-15 2.50683318E-15 -2.86090751E-03 ANGULAR MOMENTUM : -130.58615 117.33265 -4.27574634E-10 KINETIC ENERGY : 1.43936337E-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> 404000 808.00000 -389.86230 256.08389 -645.94620 310.14988 DYNA PROP> 20.17017 -387.77906 262.33545 2.08325 -234.62069 DYNA INTERN> 77.33070 96.73392 0.00000 34.84216 37.64962 DYNA EXTERN> -144.30707 -472.68341 0.00000 -275.51212 0.00000 DYNA PRESS> 0.00000 156.41379 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 -389.33947 249.18650 -638.52598 301.79627 DYNA PROP> 20.54906 -387.16851 255.98382 2.17097 -214.45270 DYNA INTERN> 68.57836 117.35291 0.00000 35.42074 44.41291 DYNA EXTERN> -148.88688 -483.08285 0.00000 -272.32116 0.00000 DYNA PRESS> 0.00000 142.96847 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 -389.23972 244.41209 -633.65181 296.01386 DYNA PROP> 21.75095 -387.27495 251.62210 1.96477 891.91345 DYNA INTERN> 88.71474 118.29917 0.00000 30.84903 43.15833 DYNA EXTERN> -158.08650 -482.72420 0.00000 -273.86237 0.00000 DYNA PRESS> 0.00000 -594.60896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98743 OLD TEMPERATURE - 296.0139 NEW TEMPERATURE - 288.6164 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5907211 VELOCITY : -2.62829855E-15 4.22098485E-16 3.29898837E-04 ANGULAR MOMENTUM : 14.566104 60.971846 8.60733174E-11 KINETIC ENERGY : 1.91392264E-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> 404200 808.40000 -395.35136 238.30045 -633.65181 288.61189 DYNA PROP> 21.75095 -392.94821 245.50858 2.40315 891.07146 DYNA INTERN> 88.71474 118.29917 0.00000 30.84903 43.15833 DYNA EXTERN> -158.08650 -482.72420 0.00000 -273.86237 0.00000 DYNA PRESS> 0.00000 -594.04764 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 -396.24883 261.87916 -658.12798 317.16868 DYNA PROP> 20.78535 -393.48839 268.52240 2.76043 787.63277 DYNA INTERN> 78.70804 109.11168 0.00000 30.27232 37.30947 DYNA EXTERN> -153.86949 -481.98175 0.00000 -277.67826 0.00000 DYNA PRESS> 0.00000 -525.08851 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 -395.92298 257.15441 -653.07739 311.44641 DYNA PROP> 20.81550 -393.57480 263.92224 2.34818 -38.91066 DYNA INTERN> 70.74380 102.36770 0.00000 36.15575 40.45198 DYNA EXTERN> -146.75150 -481.10767 0.00000 -274.93745 0.00000 DYNA PRESS> 0.00000 25.94044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97697 OLD TEMPERATURE - 311.4464 NEW TEMPERATURE - 297.2656 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5880060 VELOCITY : 6.96847603E-16 -3.45597080E-15 3.30253124E-05 ANGULAR MOMENTUM : 21.616035 26.216015 -2.80062834E-11 KINETIC ENERGY : 1.91803566E-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> 404400 808.80000 -407.63261 245.44477 -653.07739 297.26457 DYNA PROP> 20.81550 -405.37710 252.20848 2.25551 -40.58118 DYNA INTERN> 70.74380 102.36770 0.00000 36.15575 40.45198 DYNA EXTERN> -146.75150 -481.10767 0.00000 -274.93745 0.00000 DYNA PRESS> 0.00000 27.05412 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 -407.20603 228.30716 -635.51319 276.50876 DYNA PROP> 22.10720 -405.53536 235.54656 1.67067 325.26123 DYNA INTERN> 85.75347 116.05124 0.00000 37.49101 39.39503 DYNA EXTERN> -164.61664 -472.23337 0.00000 -277.35392 0.00000 DYNA PRESS> 0.00000 -216.84082 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 -407.88351 256.17248 -664.05599 310.25717 DYNA PROP> 20.32466 -405.52858 262.80109 2.35493 109.11769 DYNA INTERN> 75.99569 98.29823 0.00000 36.94948 31.95168 DYNA EXTERN> -152.68186 -479.25698 0.00000 -275.31222 0.00000 DYNA PRESS> 0.00000 -72.74512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.88351 256.17248 -664.05599 310.25717 DYNA PROP> 20.32466 -408.75104 262.80109 -0.86753 109.11769 DYNA INTERN> 75.99569 98.29823 0.00000 36.94948 31.95168 DYNA EXTERN> -152.68186 -479.25698 0.00000 -275.31222 0.00000 DYNA PRESS> 0.00000 -72.74512 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 -407.48443 235.06559 -642.55002 284.69406 DYNA PROP> 20.34845 -405.36648 241.67630 2.11795 243.55507 DYNA INTERN> 72.19629 109.96043 0.00000 41.52869 35.79742 DYNA EXTERN> -149.44469 -477.16691 0.00000 -275.42125 0.00000 DYNA PRESS> 0.00000 -162.37005 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 -407.66510 234.33373 -641.99883 283.80769 DYNA PROP> 20.74054 -405.47313 240.98460 2.19197 453.55978 DYNA INTERN> 76.16572 103.73534 0.00000 39.19051 45.34810 DYNA EXTERN> -153.53231 -472.48936 0.00000 -280.41682 0.00000 DYNA PRESS> 0.00000 -302.37319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.66510 234.33373 -641.99883 283.80769 DYNA PROP> 20.74054 -406.47209 240.98460 1.19302 453.55978 DYNA INTERN> 76.16572 103.73534 0.00000 39.19051 45.34810 DYNA EXTERN> -153.53231 -472.48936 0.00000 -280.41682 0.00000 DYNA PRESS> 0.00000 -302.37319 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 -407.02183 234.90710 -641.92893 284.50212 DYNA PROP> 21.51517 -405.58526 242.19774 1.43657 -156.68171 DYNA INTERN> 79.38483 114.22241 0.00000 41.79937 38.27502 DYNA EXTERN> -148.56025 -493.71919 0.00000 -273.33113 0.00000 DYNA PRESS> 0.00000 104.45447 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 -407.20919 239.64080 -646.84999 290.23523 DYNA PROP> 21.74839 -405.61157 246.84519 1.59762 77.84153 DYNA INTERN> 89.63776 108.06484 0.00000 46.35918 30.16912 DYNA EXTERN> -160.11833 -485.48832 0.00000 -275.47423 0.00000 DYNA PRESS> 0.00000 -51.89436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.67172 245.86491 -647.53663 297.77341 AVER PROP> 20.74226 -399.43223 252.58506 2.23949 274.01720 AVER INTERN> 78.87798 108.89032 0.00000 36.63227 37.93893 AVER EXTERN> -153.82948 -480.02500 0.00000 -276.02164 0.00000 AVER PRESS> 0.00000 -182.67814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 810.00000 7.64659 10.30341 9.87695 12.47873 FLUC PROP> 0.73204 7.66067 10.11282 0.47950 265.34499 FLUC INTERN> 6.35446 7.30663 0.00000 4.96002 4.32448 FLUC EXTERN> 7.14207 7.48934 0.00000 1.81037 0.00000 FLUC PRESS> 0.00000 176.89666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.32639463E-02 -2.32639463E-02 E AT STEP 0 : -387.78862 -387.78862 CORR. COEFFICIENT : -0.87664920 -0.87664920 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.20919 239.64080 -646.84999 290.23523 DYNA PROP> 21.74839 -405.14999 246.84519 2.05920 77.84153 DYNA INTERN> 89.63776 108.06484 0.00000 46.35918 30.16912 DYNA EXTERN> -160.11833 -485.48832 0.00000 -275.47423 0.00000 DYNA PRESS> 0.00000 -51.89436 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 -407.82903 243.62026 -651.44928 295.05485 DYNA PROP> 20.25379 -405.45168 250.30592 2.37735 237.73061 DYNA INTERN> 72.48024 121.83889 0.00000 37.09411 33.92917 DYNA EXTERN> -160.11118 -486.06539 0.00000 -270.61513 0.00000 DYNA PRESS> 0.00000 -158.48708 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 -408.28150 254.72135 -663.00285 308.49967 DYNA PROP> 19.58829 -405.43888 260.86000 2.84262 437.90802 DYNA INTERN> 75.53254 108.86418 0.00000 39.34078 30.57464 DYNA EXTERN> -151.62652 -495.95184 0.00000 -269.73664 0.00000 DYNA PRESS> 0.00000 -291.93868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.28150 254.72135 -663.00285 308.49967 DYNA PROP> 19.58829 -408.23215 260.86000 0.04935 437.90802 DYNA INTERN> 75.53254 108.86418 0.00000 39.34078 30.57464 DYNA EXTERN> -151.62652 -495.95184 0.00000 -269.73664 0.00000 DYNA PRESS> 0.00000 -291.93868 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 -407.28856 246.01975 -653.30830 297.96094 DYNA PROP> 20.62610 -405.41294 252.77818 1.87562 -288.40326 DYNA INTERN> 72.59316 114.36687 0.00000 30.04658 32.23383 DYNA EXTERN> -145.03486 -490.00172 0.00000 -267.51218 0.00000 DYNA PRESS> 0.00000 192.26884 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 -407.82625 248.57207 -656.39832 301.05213 DYNA PROP> 20.12153 -405.26294 254.77949 2.56331 540.82470 DYNA INTERN> 83.18222 99.48795 0.00000 31.07512 31.00765 DYNA EXTERN> -142.14149 -490.48139 0.00000 -268.52838 0.00000 DYNA PRESS> 0.00000 -360.54980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82625 248.57207 -656.39832 301.05213 DYNA PROP> 20.12153 -405.10000 254.77949 2.72625 540.82470 DYNA INTERN> 83.18222 99.48795 0.00000 31.07512 31.00765 DYNA EXTERN> -142.14149 -490.48139 0.00000 -268.52838 0.00000 DYNA PRESS> 0.00000 -360.54980 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 -407.29742 238.87879 -646.17622 289.31234 DYNA PROP> 21.03513 -405.36465 245.59828 1.93278 304.56606 DYNA INTERN> 86.50189 106.47807 0.00000 36.44190 28.70455 DYNA EXTERN> -158.70241 -474.45986 0.00000 -271.14036 0.00000 DYNA PRESS> 0.00000 -203.04404 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 -407.65166 238.73306 -646.38472 289.13584 DYNA PROP> 19.51467 -405.34190 245.08702 2.30976 566.14202 DYNA INTERN> 73.67120 124.63933 0.00000 29.78604 36.06908 DYNA EXTERN> -169.44717 -469.15725 0.00000 -271.94595 0.00000 DYNA PRESS> 0.00000 -377.42802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65166 238.73306 -646.38472 289.13584 DYNA PROP> 19.51467 -405.58739 245.08702 2.06427 566.14202 DYNA INTERN> 73.67120 124.63933 0.00000 29.78604 36.06908 DYNA EXTERN> -169.44717 -469.15725 0.00000 -271.94595 0.00000 DYNA PRESS> 0.00000 -377.42802 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 -407.28288 240.97970 -648.26258 291.85680 DYNA PROP> 21.13669 -405.49242 247.81709 1.79046 31.34062 DYNA INTERN> 78.45774 114.74811 0.00000 39.44145 34.55920 DYNA EXTERN> -165.34675 -472.01771 0.00000 -278.10463 0.00000 DYNA PRESS> 0.00000 -20.89375 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 -407.89761 248.72579 -656.62340 301.23829 DYNA PROP> 19.85629 -405.51587 254.95516 2.38175 421.00641 DYNA INTERN> 73.94903 96.18427 0.00000 38.51483 36.08775 DYNA EXTERN> -147.67206 -474.01597 0.00000 -279.67125 0.00000 DYNA PRESS> 0.00000 -280.67094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03414 OLD TEMPERATURE - 301.2383 NEW TEMPERATURE - 322.1573 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9059810 VELOCITY : -1.66909458E-14 4.55002722E-15 -7.98558024E-03 ANGULAR MOMENTUM : 108.32355 -10.670017 7.71461003E-11 KINETIC ENERGY : 0.11214393 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.74693 265.87648 -656.62340 322.00994 DYNA PROP> 19.85629 -388.66353 272.11316 2.08340 423.54800 DYNA INTERN> 73.94903 96.18427 0.00000 38.51483 36.08775 DYNA EXTERN> -147.67206 -474.01597 0.00000 -279.67125 0.00000 DYNA PRESS> 0.00000 -282.36533 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 -390.42671 246.48622 -636.91293 298.52589 DYNA PROP> 20.78443 -387.90819 252.98812 2.51851 929.76943 DYNA INTERN> 91.37075 93.39365 0.00000 41.98674 32.39426 DYNA EXTERN> -157.80317 -461.43025 0.00000 -276.82490 0.00000 DYNA PRESS> 0.00000 -619.84628 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 -390.50770 257.47861 -647.98630 311.83906 DYNA PROP> 20.51624 -387.99251 263.91701 2.51519 178.24199 DYNA INTERN> 76.66475 99.48353 0.00000 46.98106 30.54617 DYNA EXTERN> -152.25371 -472.69881 0.00000 -276.70930 0.00000 DYNA PRESS> 0.00000 -118.82799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.10523 244.35608 -648.46131 295.94602 AVER PROP> 20.50247 -401.90923 250.93986 2.19600 245.45158 AVER INTERN> 77.43755 110.31655 0.00000 36.90204 34.38265 AVER EXTERN> -153.73224 -481.02379 0.00000 -272.74408 0.00000 AVER PRESS> 0.00000 -163.63439 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 812.00000 6.95227 8.13132 9.93949 9.84806 FLUC PROP> 0.55784 6.96228 7.96360 0.35815 278.04746 FLUC INTERN> 5.98505 7.47154 0.00000 5.17817 3.86271 FLUC EXTERN> 8.09814 9.26549 0.00000 3.87981 0.00000 FLUC PRESS> 0.00000 185.36497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67176107E-02 1.67176107E-02 E AT STEP 0 : -410.27639 -410.27639 CORR. COEFFICIENT : 0.69315763 0.69315763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.50770 257.47861 -647.98630 311.83906 DYNA PROP> 20.51624 -385.68497 263.91701 4.82273 178.24199 DYNA INTERN> 76.66475 99.48353 0.00000 46.98106 30.54617 DYNA EXTERN> -152.25371 -472.69881 0.00000 -276.70930 0.00000 DYNA PRESS> 0.00000 -118.82799 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 -390.77886 267.94151 -658.72037 324.51095 DYNA PROP> 19.79524 -388.00031 274.04861 2.77855 484.70256 DYNA INTERN> 74.44942 99.50218 0.00000 40.53471 33.76703 DYNA EXTERN> -158.41787 -474.54022 0.00000 -274.01561 0.00000 DYNA PRESS> 0.00000 -323.13504 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 -390.27284 244.56723 -634.84007 296.20175 DYNA PROP> 20.56265 -387.89711 251.20910 2.37573 221.68891 DYNA INTERN> 72.31936 123.90914 0.00000 38.31525 34.08551 DYNA EXTERN> -150.09687 -482.19592 0.00000 -271.17654 0.00000 DYNA PRESS> 0.00000 -147.79261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98897 OLD TEMPERATURE - 296.2017 NEW TEMPERATURE - 289.7041 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9038662 VELOCITY : -1.79102555E-14 -9.97733242E-16 6.68976880E-04 ANGULAR MOMENTUM : 61.393835 2.4476583 6.36170930E-11 KINETIC ENERGY : 7.87018654E-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> 406200 812.40000 -395.64164 239.19843 -634.84007 289.69946 DYNA PROP> 20.56265 -393.43092 245.83907 2.21071 221.05061 DYNA INTERN> 72.31936 123.90914 0.00000 38.31525 34.08551 DYNA EXTERN> -150.09687 -482.19592 0.00000 -271.17654 0.00000 DYNA PRESS> 0.00000 -147.36707 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 -395.53339 250.97653 -646.50992 303.96422 DYNA PROP> 20.16387 -393.02256 257.25831 2.51083 3.60161 DYNA INTERN> 76.06048 113.65579 0.00000 40.13659 36.75136 DYNA EXTERN> -155.31041 -489.07973 0.00000 -268.72400 0.00000 DYNA PRESS> 0.00000 -2.40107 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 -395.72315 252.68528 -648.40843 306.03373 DYNA PROP> 19.67694 -393.03537 258.86171 2.68778 -72.17841 DYNA INTERN> 71.83127 119.42277 0.00000 34.08202 42.50013 DYNA EXTERN> -159.07920 -488.63608 0.00000 -268.52934 0.00000 DYNA PRESS> 0.00000 48.11894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.72315 252.68528 -648.40843 306.03373 DYNA PROP> 19.67694 -395.30684 258.86171 0.41631 -72.17841 DYNA INTERN> 71.83127 119.42277 0.00000 34.08202 42.50013 DYNA EXTERN> -159.07920 -488.63608 0.00000 -268.52934 0.00000 DYNA PRESS> 0.00000 48.11894 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 -395.20836 236.74316 -631.95152 286.72581 DYNA PROP> 21.28531 -393.26620 243.66319 1.94216 819.63184 DYNA INTERN> 95.62734 106.29674 0.00000 39.10896 30.71847 DYNA EXTERN> -165.55494 -466.29323 0.00000 -271.85486 0.00000 DYNA PRESS> 0.00000 -546.42123 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 -395.44456 248.50210 -643.94666 300.96737 DYNA PROP> 20.86473 -393.10915 255.28985 2.33541 -14.44740 DYNA INTERN> 79.97883 112.44522 0.00000 42.66946 29.77518 DYNA EXTERN> -156.24726 -487.08859 0.00000 -265.47950 0.00000 DYNA PRESS> 0.00000 9.63160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99306 OLD TEMPERATURE - 300.9674 NEW TEMPERATURE - 296.8071 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8623069 VELOCITY : -6.19117695E-16 1.80973305E-15 5.15600404E-03 ANGULAR MOMENTUM : 13.855082 54.539968 1.69112206E-11 KINETIC ENERGY : 4.67508280E-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> 406600 813.20000 -398.92924 245.01742 -643.94666 296.74699 DYNA PROP> 20.86473 -396.66766 251.80410 2.26158 -14.95099 DYNA INTERN> 79.97883 112.44522 0.00000 42.66946 29.77518 DYNA EXTERN> -156.24726 -487.08859 0.00000 -265.47950 0.00000 DYNA PRESS> 0.00000 9.96732 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 -398.88382 250.49770 -649.38152 303.38430 DYNA PROP> 20.48380 -396.67701 257.30791 2.20681 -120.83451 DYNA INTERN> 77.59789 108.58863 0.00000 41.96535 45.76488 DYNA EXTERN> -165.90231 -489.97869 0.00000 -267.41727 0.00000 DYNA PRESS> 0.00000 80.55634 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 -399.16299 248.16975 -647.33275 300.56486 DYNA PROP> 21.35113 -396.94728 255.18593 2.21571 353.29947 DYNA INTERN> 92.21408 95.17904 0.00000 38.70580 40.41759 DYNA EXTERN> -153.31251 -488.32984 0.00000 -272.20690 0.00000 DYNA PRESS> 0.00000 -235.53298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98836 OLD TEMPERATURE - 300.5649 NEW TEMPERATURE - 293.6100 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8630681 VELOCITY : -4.95886805E-15 -4.25015169E-15 -5.43479422E-04 ANGULAR MOMENTUM : 19.538957 34.626151 5.12862314E-11 KINETIC ENERGY : 5.19432380E-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> 406800 813.60000 -404.90731 242.42544 -647.33275 293.60777 DYNA PROP> 21.35113 -402.56948 249.44036 2.33784 352.58976 DYNA INTERN> 92.21408 95.17904 0.00000 38.70580 40.41759 DYNA EXTERN> -153.31251 -488.32984 0.00000 -272.20690 0.00000 DYNA PRESS> 0.00000 -235.05984 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 -405.52346 246.14592 -651.66938 298.11375 DYNA PROP> 19.92049 -402.59750 252.31958 2.92595 453.80131 DYNA INTERN> 80.67840 106.45944 0.00000 33.34791 31.11764 DYNA EXTERN> -154.71647 -476.88344 0.00000 -271.67287 0.00000 DYNA PRESS> 0.00000 -302.53421 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 -405.02952 237.34563 -642.37515 287.45549 DYNA PROP> 20.24911 -402.70185 243.97529 2.32767 465.52750 DYNA INTERN> 80.80984 107.68358 0.00000 34.10508 32.96474 DYNA EXTERN> -147.43843 -478.99712 0.00000 -271.50284 0.00000 DYNA PRESS> 0.00000 -310.35166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.98920 248.37765 -645.36685 300.81666 AVER PROP> 20.62354 -394.75317 255.08980 2.23603 240.76000 AVER INTERN> 78.96557 110.27898 0.00000 38.64560 34.12357 AVER EXTERN> -152.74705 -484.51549 0.00000 -270.11802 0.00000 AVER PRESS> 0.00000 -160.50667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 814.00000 4.89041 9.03377 9.17434 10.94103 FLUC PROP> 0.60911 4.85683 8.82668 0.37641 249.69409 FLUC INTERN> 6.16232 7.25869 0.00000 3.85379 4.13635 FLUC EXTERN> 7.43862 9.69894 0.00000 3.19083 0.00000 FLUC PRESS> 0.00000 166.46273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.58225191E-02 -1.58225191E-02 E AT STEP 0 : -386.83400 -386.83400 CORR. COEFFICIENT : -0.94044210 -0.94044210 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.02952 237.34563 -642.37515 287.45549 DYNA PROP> 20.24911 -403.94179 243.97529 1.08773 465.52750 DYNA INTERN> 80.80984 107.68358 0.00000 34.10508 32.96474 DYNA EXTERN> -147.43843 -478.99712 0.00000 -271.50284 0.00000 DYNA PRESS> 0.00000 -310.35166 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 -404.78009 251.12852 -655.90861 304.14830 DYNA PROP> 20.95504 -402.69509 257.98014 2.08501 552.18258 DYNA INTERN> 82.82734 111.99165 0.00000 34.31646 28.67332 DYNA EXTERN> -158.15613 -481.62976 0.00000 -273.93150 0.00000 DYNA PRESS> 0.00000 -368.12172 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 -404.74213 244.45332 -649.19545 296.06379 DYNA PROP> 20.83701 -402.76059 251.23392 1.98154 107.41795 DYNA INTERN> 69.66420 128.63065 0.00000 33.56889 33.62425 DYNA EXTERN> -159.96214 -482.46735 0.00000 -272.25394 0.00000 DYNA PRESS> 0.00000 -71.61197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74213 244.45332 -649.19545 296.06379 DYNA PROP> 20.83701 -401.10403 251.23392 3.63810 107.41795 DYNA INTERN> 69.66420 128.63065 0.00000 33.56889 33.62425 DYNA EXTERN> -159.96214 -482.46735 0.00000 -272.25394 0.00000 DYNA PRESS> 0.00000 -71.61197 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 -405.18935 248.92280 -654.11215 301.47690 DYNA PROP> 20.58025 -402.76747 255.50447 2.42187 21.73823 DYNA INTERN> 74.54241 111.47204 0.00000 43.42864 31.07614 DYNA EXTERN> -154.79286 -485.27314 0.00000 -274.56536 0.00000 DYNA PRESS> 0.00000 -14.49215 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 -404.83316 244.21109 -649.04425 295.77042 DYNA PROP> 21.01116 -402.76640 251.04773 2.06676 714.82555 DYNA INTERN> 83.58746 110.74328 0.00000 37.28362 40.34612 DYNA EXTERN> -163.24286 -482.15594 0.00000 -275.60592 0.00000 DYNA PRESS> 0.00000 -476.55037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83316 244.21109 -649.04425 295.77042 DYNA PROP> 21.01116 -402.89547 251.04773 1.93769 714.82555 DYNA INTERN> 83.58746 110.74328 0.00000 37.28362 40.34612 DYNA EXTERN> -163.24286 -482.15594 0.00000 -275.60592 0.00000 DYNA PRESS> 0.00000 -476.55037 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 -405.11658 242.01009 -647.12667 293.10474 DYNA PROP> 19.68469 -402.55059 248.30207 2.56599 82.14203 DYNA INTERN> 69.97081 114.84082 0.00000 43.89975 31.70839 DYNA EXTERN> -158.44041 -476.24608 0.00000 -272.85995 0.00000 DYNA PRESS> 0.00000 -54.76135 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 -404.80686 244.18615 -648.99302 295.74022 DYNA PROP> 20.25717 -402.49060 250.54809 2.31626 -137.57155 DYNA INTERN> 79.14954 104.65084 0.00000 38.77698 29.65215 DYNA EXTERN> -149.11082 -483.13018 0.00000 -268.98152 0.00000 DYNA PRESS> 0.00000 91.71437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.80686 244.18615 -648.99302 295.74022 DYNA PROP> 20.25717 -404.28070 250.54809 0.52616 -137.57155 DYNA INTERN> 79.14954 104.65084 0.00000 38.77698 29.65215 DYNA EXTERN> -149.11082 -483.13018 0.00000 -268.98152 0.00000 DYNA PRESS> 0.00000 91.71437 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 -404.54586 245.85678 -650.40264 297.76356 DYNA PROP> 20.68106 -402.47056 252.37453 2.07530 642.86866 DYNA INTERN> 77.03943 104.66274 0.00000 39.37570 38.35877 DYNA EXTERN> -165.14157 -474.92420 0.00000 -269.77350 0.00000 DYNA PRESS> 0.00000 -428.57911 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 -404.61965 263.91340 -668.53305 319.63240 DYNA PROP> 19.79301 -402.56052 270.32400 2.05913 72.45700 DYNA INTERN> 65.42621 107.60751 0.00000 41.72931 28.97375 DYNA EXTERN> -153.67959 -489.19134 0.00000 -269.39889 0.00000 DYNA PRESS> 0.00000 -48.30467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.61965 263.91340 -668.53305 319.63240 DYNA PROP> 19.79301 -404.65281 270.32400 -0.03316 72.45700 DYNA INTERN> 65.42621 107.60751 0.00000 41.72931 28.97375 DYNA EXTERN> -153.67959 -489.19134 0.00000 -269.39889 0.00000 DYNA PRESS> 0.00000 -48.30467 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 -404.59680 235.65857 -640.25537 285.41224 DYNA PROP> 20.90177 -402.84768 242.58843 1.74912 93.43778 DYNA INTERN> 75.35745 111.71168 0.00000 46.02850 41.60573 DYNA EXTERN> -149.00657 -491.66231 0.00000 -274.28985 0.00000 DYNA PRESS> 0.00000 -62.29185 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 -404.66117 257.80505 -662.46622 312.23442 DYNA PROP> 20.90774 -402.75813 264.51802 1.90304 -22.90225 DYNA INTERN> 83.12716 101.56666 0.00000 33.30065 36.29271 DYNA EXTERN> -145.47032 -503.93933 0.00000 -267.34376 0.00000 DYNA PRESS> 0.00000 15.26817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.85307 243.26646 -648.11953 294.62636 AVER PROP> 20.52250 -402.65975 249.84510 2.19331 254.48423 AVER INTERN> 78.90485 110.29882 0.00000 38.91123 34.28771 AVER EXTERN> -154.67185 -483.98173 0.00000 -271.86857 0.00000 AVER PRESS> 0.00000 -169.65615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 816.00000 0.36388 8.65640 8.85179 10.48399 FLUC PROP> 0.61687 0.12525 8.45037 0.36272 254.90354 FLUC INTERN> 6.74302 6.59072 0.00000 4.99714 4.26847 FLUC EXTERN> 7.13027 7.35508 0.00000 2.31186 0.00000 FLUC PRESS> 0.00000 169.93569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.27181472E-04 1.27181472E-04 E AT STEP 0 : -402.72341 -402.72341 CORR. COEFFICIENT : 0.29312136 0.29312136 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.66117 257.80505 -662.46622 312.23442 DYNA PROP> 20.90774 -401.79339 264.51802 2.86779 -22.90225 DYNA INTERN> 83.12716 101.56666 0.00000 33.30065 36.29271 DYNA EXTERN> -145.47032 -503.93933 0.00000 -267.34376 0.00000 DYNA PRESS> 0.00000 15.26817 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 -405.05055 244.47230 -649.52285 296.08678 DYNA PROP> 20.33632 -402.69034 250.90735 2.36021 726.04470 DYNA INTERN> 90.13619 111.02312 0.00000 40.55617 31.31807 DYNA EXTERN> -171.19786 -478.18884 0.00000 -273.16970 0.00000 DYNA PRESS> 0.00000 -484.02980 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 -404.92192 232.19607 -637.11799 281.21872 DYNA PROP> 20.30699 -402.68910 238.67703 2.23282 507.70352 DYNA INTERN> 74.60171 116.13959 0.00000 37.81345 45.07057 DYNA EXTERN> -153.11894 -483.84665 0.00000 -273.77772 0.00000 DYNA PRESS> 0.00000 -338.46902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92192 232.19607 -637.11799 281.21872 DYNA PROP> 20.30699 -403.70385 238.67703 1.21806 507.70352 DYNA INTERN> 74.60171 116.13959 0.00000 37.81345 45.07057 DYNA EXTERN> -153.11894 -483.84665 0.00000 -273.77772 0.00000 DYNA PRESS> 0.00000 -338.46902 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 -405.03450 231.76315 -636.79765 280.69440 DYNA PROP> 20.37828 -402.58186 238.21120 2.45264 223.05315 DYNA INTERN> 80.90142 103.65629 0.00000 39.72578 33.42186 DYNA EXTERN> -138.54409 -481.07791 0.00000 -274.88099 0.00000 DYNA PRESS> 0.00000 -148.70210 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 -404.60952 240.75845 -645.36797 291.58884 DYNA PROP> 20.65581 -402.63722 247.61823 1.97230 575.97366 DYNA INTERN> 87.08089 96.77412 0.00000 40.42969 35.76615 DYNA EXTERN> -154.85844 -473.99091 0.00000 -276.56946 0.00000 DYNA PRESS> 0.00000 -383.98244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60952 240.75845 -645.36797 291.58884 DYNA PROP> 20.65581 -403.97238 247.61823 0.63714 575.97366 DYNA INTERN> 87.08089 96.77412 0.00000 40.42969 35.76615 DYNA EXTERN> -154.85844 -473.99091 0.00000 -276.56946 0.00000 DYNA PRESS> 0.00000 -383.98244 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 -404.60284 233.41935 -638.02220 282.70027 DYNA PROP> 21.32446 -402.49209 240.43132 2.11076 682.94840 DYNA INTERN> 83.12149 110.05995 0.00000 37.90633 31.82318 DYNA EXTERN> -148.60470 -476.07155 0.00000 -276.25691 0.00000 DYNA PRESS> 0.00000 -455.29893 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 -404.61428 234.93323 -639.54751 284.53377 DYNA PROP> 21.10418 -402.79968 242.07400 1.81461 686.62649 DYNA INTERN> 85.94775 109.90263 0.00000 36.52465 32.44034 DYNA EXTERN> -158.05893 -469.57325 0.00000 -276.73070 0.00000 DYNA PRESS> 0.00000 -457.75099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.61428 234.93323 -639.54751 284.53377 DYNA PROP> 21.10418 -402.39533 242.07400 2.21895 686.62649 DYNA INTERN> 85.94775 109.90263 0.00000 36.52465 32.44034 DYNA EXTERN> -158.05893 -469.57325 0.00000 -276.73070 0.00000 DYNA PRESS> 0.00000 -457.75099 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 -404.96579 242.80160 -647.76740 294.06335 DYNA PROP> 20.78894 -402.69910 249.63664 2.26669 329.76430 DYNA INTERN> 81.29504 111.88202 0.00000 43.18733 28.50273 DYNA EXTERN> -163.68740 -472.25493 0.00000 -276.69219 0.00000 DYNA PRESS> 0.00000 -219.84287 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 -404.98947 236.98890 -641.97837 287.02344 DYNA PROP> 21.13923 -402.75433 243.96671 2.23514 129.22643 DYNA INTERN> 77.53863 108.39552 0.00000 41.67437 39.66242 DYNA EXTERN> -153.81200 -480.47278 0.00000 -274.96452 0.00000 DYNA PRESS> 0.00000 -86.15095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04025 OLD TEMPERATURE - 287.0234 NEW TEMPERATURE - 310.5959 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4542436 VELOCITY : 1.05704389E-14 4.85192297E-15 7.19027361E-04 ANGULAR MOMENTUM : 133.38226 221.39571 3.35105882E-10 KINETIC ENERGY : 9.09187889E-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> 408800 817.60000 -385.57983 256.39854 -641.97837 310.53096 DYNA PROP> 21.13923 -383.24448 263.38681 2.33535 132.07620 DYNA INTERN> 77.53863 108.39552 0.00000 41.67437 39.66242 DYNA EXTERN> -153.81200 -480.47278 0.00000 -274.96452 0.00000 DYNA PRESS> 0.00000 -88.05080 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 -385.09098 240.96065 -626.05163 291.83373 DYNA PROP> 22.07885 -382.68572 248.21734 2.40526 304.15202 DYNA INTERN> 87.83696 111.25534 0.00000 31.58105 36.82108 DYNA EXTERN> -137.39449 -484.44175 0.00000 -271.70983 0.00000 DYNA PRESS> 0.00000 -202.76801 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 -385.12008 253.05846 -638.17854 306.48570 DYNA PROP> 20.92654 -382.70262 260.00850 2.41746 74.91978 DYNA INTERN> 74.58696 108.05127 0.00000 45.52173 31.76433 DYNA EXTERN> -156.20685 -473.50751 0.00000 -268.38847 0.00000 DYNA PRESS> 0.00000 -49.94652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.95480 243.67388 -644.62868 295.11979 AVER PROP> 20.73370 -398.69911 250.43979 2.25569 254.96322 AVER INTERN> 78.02064 108.95395 0.00000 39.32014 35.40783 AVER EXTERN> -151.58904 -481.22863 0.00000 -273.51357 0.00000 AVER PRESS> 0.00000 -169.97548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 818.00000 7.88798 9.75426 9.36040 11.81364 FLUC PROP> 0.74312 7.93215 9.61583 0.45768 308.96626 FLUC INTERN> 6.77063 7.01517 0.00000 4.51127 4.00970 FLUC EXTERN> 7.65697 9.62853 0.00000 2.99885 0.00000 FLUC PRESS> 0.00000 205.97751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90100783E-02 1.90100783E-02 E AT STEP 0 : -408.21365 -408.21365 CORR. COEFFICIENT : 0.69183413 0.69183413 VELOCITIES HAVE BEEN SCALED - 0.97868 OLD TEMPERATURE - 306.4857 NEW TEMPERATURE - 293.5575 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4699558 VELOCITY : -1.85223646E-15 -1.18068888E-15 -4.01506472E-03 ANGULAR MOMENTUM : 24.251625 10.627145 -3.72516979E-11 KINETIC ENERGY : 2.83496636E-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> 409000 818.00000 -395.82344 242.35509 -638.17854 293.52258 DYNA PROP> 20.92654 -393.50163 249.30192 2.32182 73.48384 DYNA INTERN> 74.58696 108.05127 0.00000 45.52173 31.76433 DYNA EXTERN> -156.20685 -473.50751 0.00000 -268.38847 0.00000 DYNA PRESS> 0.00000 -48.98922 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 -395.60081 252.39722 -647.99802 305.68486 DYNA PROP> 21.04621 -393.67215 259.56587 1.92866 498.41509 DYNA INTERN> 73.04281 116.77369 0.00000 45.89482 32.73570 DYNA EXTERN> -153.82309 -492.49507 0.00000 -270.12687 0.00000 DYNA PRESS> 0.00000 -332.27672 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 -396.35377 252.88645 -649.24022 306.27737 DYNA PROP> 20.06878 -393.69350 259.28552 2.66028 -253.38991 DYNA INTERN> 69.20808 92.37563 0.00000 45.98521 41.92252 DYNA EXTERN> -146.95446 -484.25504 0.00000 -267.52215 0.00000 DYNA PRESS> 0.00000 168.92661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.35377 252.88645 -649.24022 306.27737 DYNA PROP> 20.06878 -396.13094 259.28552 0.22283 -253.38991 DYNA INTERN> 69.20808 92.37563 0.00000 45.98521 41.92252 DYNA EXTERN> -146.95446 -484.25504 0.00000 -267.52215 0.00000 DYNA PRESS> 0.00000 168.92661 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 -396.20203 246.40802 -642.61005 298.43118 DYNA PROP> 20.36446 -393.69725 252.85175 2.50478 458.32702 DYNA INTERN> 75.78453 119.17655 0.00000 42.07013 28.25770 DYNA EXTERN> -149.92836 -483.13183 0.00000 -274.83877 0.00000 DYNA PRESS> 0.00000 -305.55134 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 -395.53936 228.48724 -624.02659 276.72686 DYNA PROP> 21.36622 -393.81224 235.52332 1.72711 49.86371 DYNA INTERN> 72.82585 118.87538 0.00000 47.99517 39.94053 DYNA EXTERN> -151.16983 -480.19069 0.00000 -272.30301 0.00000 DYNA PRESS> 0.00000 -33.24247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.53936 228.48724 -624.02659 276.72686 DYNA PROP> 21.36622 -393.62742 235.52332 1.91193 49.86371 DYNA INTERN> 72.82585 118.87538 0.00000 47.99517 39.94053 DYNA EXTERN> -151.16983 -480.19069 0.00000 -272.30301 0.00000 DYNA PRESS> 0.00000 -33.24247 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 -395.94024 257.59939 -653.53962 311.98534 DYNA PROP> 20.73513 -393.71970 264.17132 2.22054 232.34759 DYNA INTERN> 77.06473 102.41158 0.00000 36.53756 34.39283 DYNA EXTERN> -148.18506 -483.31730 0.00000 -272.44396 0.00000 DYNA PRESS> 0.00000 -154.89839 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 -395.77427 245.47363 -641.24790 297.29952 DYNA PROP> 20.58860 -393.48503 251.94394 2.28924 65.60522 DYNA INTERN> 80.74124 109.37489 0.00000 39.89516 41.75060 DYNA EXTERN> -164.40653 -477.32783 0.00000 -271.27543 0.00000 DYNA PRESS> 0.00000 -43.73681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99257 OLD TEMPERATURE - 297.2995 NEW TEMPERATURE - 292.8976 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6007069 VELOCITY : 2.22179360E-15 -1.83636200E-14 -8.66056333E-03 ANGULAR MOMENTUM : 63.698520 -4.8411624 1.11524253E-10 KINETIC ENERGY : 0.13190313 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.54410 241.70380 -641.24790 292.73378 DYNA PROP> 20.58860 -397.39244 248.17329 2.15166 65.19118 DYNA INTERN> 80.74124 109.37489 0.00000 39.89516 41.75060 DYNA EXTERN> -164.40653 -477.32783 0.00000 -271.27543 0.00000 DYNA PRESS> 0.00000 -43.46079 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 -400.17104 250.68112 -650.85216 303.60644 DYNA PROP> 20.23113 -397.40473 256.86196 2.76631 630.16455 DYNA INTERN> 68.59317 101.21912 0.00000 42.54222 38.66028 DYNA EXTERN> -155.99474 -472.39951 0.00000 -273.47269 0.00000 DYNA PRESS> 0.00000 -420.10970 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 -399.63138 248.65905 -648.29043 301.15746 DYNA PROP> 21.27675 -397.37039 255.43627 2.26098 75.01739 DYNA INTERN> 76.78950 94.87876 0.00000 36.58790 37.85588 DYNA EXTERN> -142.40793 -483.62572 0.00000 -268.36881 0.00000 DYNA PRESS> 0.00000 -50.01159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.63138 248.65905 -648.29043 301.15746 DYNA PROP> 21.27675 -397.58891 255.43627 2.04247 75.01739 DYNA INTERN> 76.78950 94.87876 0.00000 36.58790 37.85588 DYNA EXTERN> -142.40793 -483.62572 0.00000 -268.36881 0.00000 DYNA PRESS> 0.00000 -50.01159 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 -400.06166 251.68418 -651.74584 304.82127 DYNA PROP> 20.89809 -397.44095 258.24563 2.62071 327.48178 DYNA INTERN> 84.02192 110.11575 0.00000 42.06754 28.54377 DYNA EXTERN> -161.11640 -482.38995 0.00000 -272.98847 0.00000 DYNA PRESS> 0.00000 -218.32119 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 -399.98147 254.59101 -654.57248 308.34181 DYNA PROP> 21.25118 -397.38669 261.17117 2.59478 466.45120 DYNA INTERN> 79.85205 101.30705 0.00000 39.85996 34.40701 DYNA EXTERN> -155.60925 -484.11780 0.00000 -270.27149 0.00000 DYNA PRESS> 0.00000 -310.96746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.42375 247.14908 -644.57283 299.32870 AVER PROP> 20.78563 -395.18592 253.86446 2.23783 246.90135 AVER INTERN> 78.96286 107.21099 0.00000 41.98272 37.45486 AVER EXTERN> -155.77361 -482.95996 0.00000 -271.45069 0.00000 AVER PRESS> 0.00000 -164.60090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 820.00000 1.86659 8.80691 9.16530 10.66628 FLUC PROP> 0.59844 1.83190 8.60732 0.36120 273.82683 FLUC INTERN> 6.21314 7.56399 0.00000 4.93612 4.16347 FLUC EXTERN> 5.82435 5.48432 0.00000 1.99943 0.00000 FLUC PRESS> 0.00000 182.55122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.40806804E-03 -5.40806804E-03 E AT STEP 0 : -392.47918 -392.47918 CORR. COEFFICIENT : -0.85221413 -0.85221413 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.98147 254.59101 -654.57248 308.34181 DYNA PROP> 21.25118 -398.20097 261.17117 1.78051 466.45120 DYNA INTERN> 79.85205 101.30705 0.00000 39.85996 34.40701 DYNA EXTERN> -155.60925 -484.11780 0.00000 -270.27149 0.00000 DYNA PRESS> 0.00000 -310.96746 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 -400.17892 272.46509 -672.64401 329.98958 DYNA PROP> 19.90847 -397.41117 278.77853 2.76775 7.16432 DYNA INTERN> 70.97176 101.93341 0.00000 34.80999 34.25314 DYNA EXTERN> -153.40606 -491.85692 0.00000 -269.34933 0.00000 DYNA PRESS> 0.00000 -4.77622 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 -400.13266 254.62275 -654.75540 308.38025 DYNA PROP> 19.64711 -397.25537 260.74090 2.87729 162.75928 DYNA INTERN> 71.85637 105.89007 0.00000 38.52356 42.54984 DYNA EXTERN> -145.80031 -498.60344 0.00000 -269.17151 0.00000 DYNA PRESS> 0.00000 -108.50618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98225 OLD TEMPERATURE - 308.3803 NEW TEMPERATURE - 297.5321 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5919556 VELOCITY : -1.80480878E-15 2.49520758E-15 1.64390710E-03 ANGULAR MOMENTUM : 67.000346 -9.8107776 1.02067875E-10 KINETIC ENERGY : 4.75244777E-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> 410200 820.40000 -409.09850 245.65691 -654.75540 297.52149 DYNA PROP> 19.64711 -407.06123 251.77349 2.03726 161.77624 DYNA INTERN> 71.85637 105.89007 0.00000 38.52356 42.54984 DYNA EXTERN> -145.80031 -498.60344 0.00000 -269.17151 0.00000 DYNA PRESS> 0.00000 -107.85083 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 -408.66095 252.77734 -661.43829 306.14523 DYNA PROP> 20.71110 -406.57529 259.45933 2.08565 115.93245 DYNA INTERN> 72.38684 108.42411 0.00000 40.97381 41.76078 DYNA EXTERN> -160.24015 -493.74066 0.00000 -271.00301 0.00000 DYNA PRESS> 0.00000 -77.28830 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 -408.86826 234.60513 -643.47339 284.13640 DYNA PROP> 20.49105 -406.52779 240.85930 2.34047 264.20498 DYNA INTERN> 82.83174 114.23543 0.00000 31.56393 44.25850 DYNA EXTERN> -163.89673 -482.57547 0.00000 -269.89079 0.00000 DYNA PRESS> 0.00000 -176.13665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86826 234.60513 -643.47339 284.13640 DYNA PROP> 20.49105 -408.27596 240.85930 0.59230 264.20498 DYNA INTERN> 82.83174 114.23543 0.00000 31.56393 44.25850 DYNA EXTERN> -163.89673 -482.57547 0.00000 -269.89079 0.00000 DYNA PRESS> 0.00000 -176.13665 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 -407.63937 239.99732 -647.63669 290.66702 DYNA PROP> 22.10158 -406.55375 247.61953 1.08561 -41.72656 DYNA INTERN> 82.96341 113.12631 0.00000 27.60377 36.42906 DYNA EXTERN> -150.90406 -489.54042 0.00000 -267.31476 0.00000 DYNA PRESS> 0.00000 27.81771 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 -409.04673 260.55495 -669.60168 315.56490 DYNA PROP> 20.62249 -406.46316 266.88855 2.58358 882.11757 DYNA INTERN> 81.66862 108.11213 0.00000 25.70830 31.55117 DYNA EXTERN> -158.48380 -487.12466 0.00000 -271.03343 0.00000 DYNA PRESS> 0.00000 -588.07838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.04673 260.55495 -669.60168 315.56490 DYNA PROP> 20.62249 -408.08793 266.88855 0.95881 882.11757 DYNA INTERN> 81.66862 108.11213 0.00000 25.70830 31.55117 DYNA EXTERN> -158.48380 -487.12466 0.00000 -271.03343 0.00000 DYNA PRESS> 0.00000 -588.07838 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 -408.87795 248.94865 -657.82660 301.50820 DYNA PROP> 20.73392 -406.55861 255.53315 2.31934 391.10079 DYNA INTERN> 73.79652 108.40999 0.00000 33.80501 39.94868 DYNA EXTERN> -165.35179 -478.49943 0.00000 -269.93558 0.00000 DYNA PRESS> 0.00000 -260.73386 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 -409.45627 259.59534 -669.05161 314.40269 DYNA PROP> 20.18526 -406.64335 265.86004 2.81292 -132.77358 DYNA INTERN> 73.60402 108.18662 0.00000 32.63895 30.72385 DYNA EXTERN> -157.95405 -482.38870 0.00000 -273.86230 0.00000 DYNA PRESS> 0.00000 88.51572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.45627 259.59534 -669.05161 314.40269 DYNA PROP> 20.18526 -408.02130 265.86004 1.43498 -132.77358 DYNA INTERN> 73.60402 108.18662 0.00000 32.63895 30.72385 DYNA EXTERN> -157.95405 -482.38870 0.00000 -273.86230 0.00000 DYNA PRESS> 0.00000 88.51572 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 -408.39846 242.01797 -650.41643 293.11428 DYNA PROP> 21.90833 -406.65946 249.21463 1.73900 183.48930 DYNA INTERN> 89.45072 100.12253 0.00000 44.37021 33.12590 DYNA EXTERN> -149.57335 -494.35261 0.00000 -273.55982 0.00000 DYNA PRESS> 0.00000 -122.32620 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 -408.50201 225.95482 -634.45683 273.65978 DYNA PROP> 21.83944 -406.68183 233.14301 1.82018 116.08357 DYNA INTERN> 85.23284 116.15388 0.00000 42.57560 36.16190 DYNA EXTERN> -166.29608 -473.32346 0.00000 -274.96152 0.00000 DYNA PRESS> 0.00000 -77.38905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.94119 245.78824 -652.72943 297.68055 AVER PROP> 20.90893 -404.71173 252.47927 2.22945 246.99710 AVER INTERN> 80.79815 106.89031 0.00000 35.51325 36.96191 AVER EXTERN> -157.42182 -484.44201 0.00000 -271.02922 0.00000 AVER PRESS> 0.00000 -164.66473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 822.00000 3.66840 9.91453 9.60649 12.00774 FLUC PROP> 0.61746 3.67631 9.75380 0.37205 275.71926 FLUC INTERN> 6.28014 7.30693 0.00000 5.03203 4.44449 FLUC EXTERN> 6.46274 6.29809 0.00000 2.26578 0.00000 FLUC PRESS> 0.00000 183.81284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.90413412E-03 -8.90413412E-03 E AT STEP 0 : -400.25521 -400.25521 CORR. COEFFICIENT : -0.69917916 -0.69917916 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.50201 225.95482 -634.45683 273.65978 DYNA PROP> 21.83944 -408.14679 233.14301 0.35522 116.08357 DYNA INTERN> 85.23284 116.15388 0.00000 42.57560 36.16190 DYNA EXTERN> -166.29608 -473.32346 0.00000 -274.96152 0.00000 DYNA PRESS> 0.00000 -77.38905 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 -408.74888 230.89208 -639.64096 279.63942 DYNA PROP> 21.61383 -406.60126 237.92677 2.14761 914.30740 DYNA INTERN> 95.00226 105.99781 0.00000 30.01082 36.34813 DYNA EXTERN> -163.00881 -470.94733 0.00000 -273.04384 0.00000 DYNA PRESS> 0.00000 -609.53827 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 -408.81941 232.88456 -641.70397 282.05257 DYNA PROP> 21.17104 -406.57630 239.59714 2.24311 174.10904 DYNA INTERN> 82.53018 108.21263 0.00000 42.34894 35.19323 DYNA EXTERN> -165.32368 -471.23040 0.00000 -273.43487 0.00000 DYNA PRESS> 0.00000 -116.07270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.81941 232.88456 -641.70397 282.05257 DYNA PROP> 21.17104 -405.12840 239.59714 3.69101 174.10904 DYNA INTERN> 82.53018 108.21263 0.00000 42.34894 35.19323 DYNA EXTERN> -165.32368 -471.23040 0.00000 -273.43487 0.00000 DYNA PRESS> 0.00000 -116.07270 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 -408.70439 230.34342 -639.04781 278.97493 DYNA PROP> 20.95100 -406.47690 237.14032 2.22750 429.47455 DYNA INTERN> 94.81683 99.37602 0.00000 38.19416 35.58619 DYNA EXTERN> -152.78562 -485.22023 0.00000 -269.01518 0.00000 DYNA PRESS> 0.00000 -286.31636 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 -408.63430 234.64992 -643.28421 284.19064 DYNA PROP> 21.29612 -406.47671 241.51280 2.15759 326.85702 DYNA INTERN> 79.60060 113.13055 0.00000 37.68113 38.60572 DYNA EXTERN> -153.17223 -490.67477 0.00000 -268.45521 0.00000 DYNA PRESS> 0.00000 -217.90468 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> 411400 822.80000 -408.63430 234.64992 -643.28421 284.19064 DYNA PROP> 21.29612 -405.53296 241.51280 3.10134 326.85702 DYNA INTERN> 79.60060 113.13055 0.00000 37.68113 38.60572 DYNA EXTERN> -153.17223 -490.67477 0.00000 -268.45521 0.00000 DYNA PRESS> 0.00000 -217.90468 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 -408.90419 242.26308 -651.16727 293.41114 DYNA PROP> 21.14240 -406.49888 248.98728 2.40531 786.88431 DYNA INTERN> 95.27047 101.70520 0.00000 34.50711 36.01098 DYNA EXTERN> -167.25186 -480.11002 0.00000 -271.29916 0.00000 DYNA PRESS> 0.00000 -524.58954 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 -408.63599 238.01949 -646.65548 288.27161 DYNA PROP> 21.46965 -406.56409 244.98850 2.07190 -55.47300 DYNA INTERN> 76.11262 112.73941 0.00000 30.78928 37.31121 DYNA EXTERN> -148.33153 -483.83450 0.00000 -271.44198 0.00000 DYNA PRESS> 0.00000 36.98200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.63599 238.01949 -646.65548 288.27161 DYNA PROP> 21.46965 -406.97127 244.98850 1.66472 -55.47300 DYNA INTERN> 76.11262 112.73941 0.00000 30.78928 37.31121 DYNA EXTERN> -148.33153 -483.83450 0.00000 -271.44198 0.00000 DYNA PRESS> 0.00000 36.98200 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 -408.66927 232.81287 -641.48214 281.96575 DYNA PROP> 20.26813 -406.33616 239.59455 2.33311 412.71765 DYNA INTERN> 78.60590 118.46434 0.00000 43.01679 35.75804 DYNA EXTERN> -168.30178 -479.00681 0.00000 -270.01862 0.00000 DYNA PRESS> 0.00000 -275.14510 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 -409.18323 240.82971 -650.01294 291.67514 DYNA PROP> 20.83704 -406.61358 247.39023 2.56965 233.55502 DYNA INTERN> 87.81169 104.60603 0.00000 30.89419 36.92867 DYNA EXTERN> -154.55428 -485.70646 0.00000 -269.99277 0.00000 DYNA PRESS> 0.00000 -155.70334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03879 OLD TEMPERATURE - 291.6751 NEW TEMPERATURE - 314.7431 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9142670 VELOCITY : 7.53729257E-15 -1.12152186E-14 -5.40799976E-03 ANGULAR MOMENTUM : 85.485697 -11.678020 -2.31573432E-10 KINETIC ENERGY : 5.14323226E-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> 411800 823.60000 -390.19450 259.81843 -650.01294 314.67288 DYNA PROP> 20.83704 -388.00477 266.38259 2.18973 235.44963 DYNA INTERN> 87.81169 104.60603 0.00000 30.89419 36.92867 DYNA EXTERN> -154.55428 -485.70646 0.00000 -269.99277 0.00000 DYNA PRESS> 0.00000 -156.96642 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 -388.94985 250.79304 -639.74289 303.74200 DYNA PROP> 22.27931 -387.16607 258.52598 1.78378 -183.40464 DYNA INTERN> 81.42485 118.09443 0.00000 45.19827 35.45099 DYNA EXTERN> -160.85284 -486.21334 0.00000 -272.84523 0.00000 DYNA PRESS> 0.00000 122.26976 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 -389.21977 256.20662 -645.42639 310.29852 DYNA PROP> 22.15074 -387.23503 263.53314 1.98474 85.78455 DYNA INTERN> 74.93654 108.79763 0.00000 39.09949 42.09272 DYNA EXTERN> -149.13499 -490.92816 0.00000 -270.28961 0.00000 DYNA PRESS> 0.00000 -57.18970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.93289 244.66020 -649.59309 296.31435 AVER PROP> 21.15703 -402.64576 251.52001 2.28713 255.93873 AVER INTERN> 82.46163 105.69658 0.00000 36.29943 36.99410 AVER EXTERN> -157.12421 -482.71993 0.00000 -271.20069 0.00000 AVER PRESS> 0.00000 -170.62582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 824.00000 7.70094 10.60258 9.46570 12.84106 FLUC PROP> 0.65105 7.73271 10.49267 0.40242 256.35797 FLUC INTERN> 6.16024 7.23312 0.00000 4.74196 4.29568 FLUC EXTERN> 6.01743 6.29069 0.00000 2.16729 0.00000 FLUC PRESS> 0.00000 170.90532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86557523E-02 1.86557523E-02 E AT STEP 0 : -411.98297 -411.98297 CORR. COEFFICIENT : 0.69645010 0.69645010 VELOCITIES HAVE BEEN SCALED - 0.96774 OLD TEMPERATURE - 310.2985 NEW TEMPERATURE - 290.5999 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9100560 VELOCITY : 9.08651269E-15 -1.51124641E-15 1.40088883E-03 ANGULAR MOMENTUM : 33.829313 10.431598 -3.74638469E-11 KINETIC ENERGY : 3.45120020E-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> 412000 824.00000 -405.48890 239.93749 -645.42639 290.59455 DYNA PROP> 22.15074 -403.05067 247.25757 2.43823 83.28431 DYNA INTERN> 74.93654 108.79763 0.00000 39.09949 42.09272 DYNA EXTERN> -149.13499 -490.92816 0.00000 -270.28961 0.00000 DYNA PRESS> 0.00000 -55.52288 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 -405.95323 257.72502 -663.67825 312.13749 DYNA PROP> 21.37379 -403.74688 264.70074 2.20635 234.85455 DYNA INTERN> 77.48974 101.01388 0.00000 37.95089 34.21037 DYNA EXTERN> -159.92262 -480.71530 0.00000 -273.70521 0.00000 DYNA PRESS> 0.00000 -156.56970 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 -406.03362 246.32106 -652.35468 298.32586 DYNA PROP> 20.46983 -403.70572 253.17161 2.32789 420.68035 DYNA INTERN> 69.32479 102.08721 0.00000 46.50750 46.65998 DYNA EXTERN> -155.92010 -490.00284 0.00000 -271.01121 0.00000 DYNA PRESS> 0.00000 -280.45357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03362 246.32106 -652.35468 298.32586 DYNA PROP> 20.46983 -402.89683 253.17161 3.13679 420.68035 DYNA INTERN> 69.32479 102.08721 0.00000 46.50750 46.65998 DYNA EXTERN> -155.92010 -490.00284 0.00000 -271.01121 0.00000 DYNA PRESS> 0.00000 -280.45357 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 -405.91527 247.67479 -653.59006 299.96540 DYNA PROP> 21.62792 -403.72646 254.67512 2.18881 251.37169 DYNA INTERN> 86.75165 104.66152 0.00000 39.67359 33.84537 DYNA EXTERN> -160.41370 -486.57142 0.00000 -271.53706 0.00000 DYNA PRESS> 0.00000 -167.58112 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 -405.71798 238.03261 -643.75059 288.28750 DYNA PROP> 21.84059 -403.57116 245.12711 2.14683 -97.89665 DYNA INTERN> 80.87583 106.32497 0.00000 30.19924 44.63376 DYNA EXTERN> -159.77436 -479.96486 0.00000 -266.04518 0.00000 DYNA PRESS> 0.00000 65.26443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71798 238.03261 -643.75059 288.28750 DYNA PROP> 21.84059 -402.51833 245.12711 3.19966 -97.89665 DYNA INTERN> 80.87583 106.32497 0.00000 30.19924 44.63376 DYNA EXTERN> -159.77436 -479.96486 0.00000 -266.04518 0.00000 DYNA PRESS> 0.00000 65.26443 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 -405.96847 247.06084 -653.02931 299.22183 DYNA PROP> 20.97426 -403.65341 253.70213 2.31506 296.97091 DYNA INTERN> 82.97872 106.87089 0.00000 44.39286 33.38138 DYNA EXTERN> -171.74492 -479.95772 0.00000 -268.95052 0.00000 DYNA PRESS> 0.00000 -197.98061 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 -406.20551 243.16976 -649.37528 294.50925 DYNA PROP> 20.97552 -403.49694 249.75702 2.70858 125.71950 DYNA INTERN> 76.09169 109.00832 0.00000 39.93698 34.46603 DYNA EXTERN> -159.42233 -483.21246 0.00000 -266.24350 0.00000 DYNA PRESS> 0.00000 -83.81300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20551 243.16976 -649.37528 294.50925 DYNA PROP> 20.97552 -403.57391 249.75702 2.63160 125.71950 DYNA INTERN> 76.09169 109.00832 0.00000 39.93698 34.46603 DYNA EXTERN> -159.42233 -483.21246 0.00000 -266.24350 0.00000 DYNA PRESS> 0.00000 -83.81300 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 -405.99082 231.89465 -637.88547 280.85366 DYNA PROP> 21.34527 -403.59231 239.00518 2.39851 207.50269 DYNA INTERN> 89.76502 106.29875 0.00000 41.57173 36.71383 DYNA EXTERN> -158.49986 -487.34910 0.00000 -266.38583 0.00000 DYNA PRESS> 0.00000 -138.33512 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 -405.41423 233.52569 -638.93992 282.82905 DYNA PROP> 22.14108 -403.80295 241.17180 1.61129 412.41952 DYNA INTERN> 87.50902 106.24098 0.00000 40.48665 41.08777 DYNA EXTERN> -158.80320 -484.95045 0.00000 -270.51068 0.00000 DYNA PRESS> 0.00000 -274.94634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41423 233.52569 -638.93992 282.82905 DYNA PROP> 22.14108 -404.34686 241.17180 1.06737 412.41952 DYNA INTERN> 87.50902 106.24098 0.00000 40.48665 41.08777 DYNA EXTERN> -158.80320 -484.95045 0.00000 -270.51068 0.00000 DYNA PRESS> 0.00000 -274.94634 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 -406.12905 254.82564 -660.95469 308.62598 DYNA PROP> 21.22320 -403.70685 262.02321 2.42220 270.95719 DYNA INTERN> 72.84518 96.76445 0.00000 36.24249 35.78446 DYNA EXTERN> -145.69823 -487.20312 0.00000 -269.68992 0.00000 DYNA PRESS> 0.00000 -180.63813 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 -405.95189 237.39683 -643.34872 287.51750 DYNA PROP> 20.95870 -403.63344 244.27664 2.31845 56.21410 DYNA INTERN> 77.50046 126.27043 0.00000 33.32487 31.03869 DYNA EXTERN> -160.28018 -484.08720 0.00000 -267.11578 0.00000 DYNA PRESS> 0.00000 -37.47607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.97277 244.58897 -650.56174 296.22809 AVER PROP> 21.25987 -403.66324 251.51670 2.30953 253.96945 AVER INTERN> 81.59667 105.89263 0.00000 37.53077 36.77040 AVER EXTERN> -158.20242 -484.62830 0.00000 -269.52150 0.00000 AVER PRESS> 0.00000 -169.31297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 826.00000 0.33157 7.79041 8.00138 9.43517 FLUC PROP> 0.58717 0.07847 7.60420 0.35236 261.27941 FLUC INTERN> 5.75707 6.61557 0.00000 4.79385 4.30641 FLUC EXTERN> 6.61030 5.51454 0.00000 2.33224 0.00000 FLUC PRESS> 0.00000 174.18627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.53951488E-05 7.53951488E-05 E AT STEP 0 : -403.70097 -403.70097 CORR. COEFFICIENT : 0.27735391 0.27735391 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95189 237.39683 -643.34872 287.51750 DYNA PROP> 20.95870 -403.81166 244.27664 2.14023 56.21410 DYNA INTERN> 77.50046 126.27043 0.00000 33.32487 31.03869 DYNA EXTERN> -160.28018 -484.08720 0.00000 -267.11578 0.00000 DYNA PRESS> 0.00000 -37.47607 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 -405.79386 247.86682 -653.66068 300.19797 DYNA PROP> 21.11541 -403.59770 254.86455 2.19617 -432.71036 DYNA INTERN> 71.36033 105.62104 0.00000 34.87542 36.20298 DYNA EXTERN> -144.44713 -486.79660 0.00000 -270.47672 0.00000 DYNA PRESS> 0.00000 288.47358 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 -406.46462 250.24023 -656.70485 303.07248 DYNA PROP> 20.26132 -403.72326 256.76009 2.74136 113.42577 DYNA INTERN> 76.56555 106.41871 0.00000 34.21702 32.81460 DYNA EXTERN> -159.71627 -474.54227 0.00000 -272.46220 0.00000 DYNA PRESS> 0.00000 -75.61718 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> 413200 826.40000 -406.46462 250.24023 -656.70485 303.07248 DYNA PROP> 20.26132 -405.49142 256.76009 0.97320 113.42577 DYNA INTERN> 76.56555 106.41871 0.00000 34.21702 32.81460 DYNA EXTERN> -159.71627 -474.54227 0.00000 -272.46220 0.00000 DYNA PRESS> 0.00000 -75.61718 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 -405.97472 246.28346 -652.25817 298.28032 DYNA PROP> 20.94183 -403.71204 253.05445 2.26268 169.61930 DYNA INTERN> 79.93301 115.73721 0.00000 32.30764 31.49509 DYNA EXTERN> -161.32478 -481.65891 0.00000 -268.74743 0.00000 DYNA PRESS> 0.00000 -113.07954 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 -405.97576 248.86021 -654.83597 301.40110 DYNA PROP> 20.98072 -403.50895 255.36257 2.46680 218.49118 DYNA INTERN> 84.17643 110.69685 0.00000 40.61888 32.28223 DYNA EXTERN> -167.91372 -486.27832 0.00000 -268.41832 0.00000 DYNA PRESS> 0.00000 -145.66078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97576 248.86021 -654.83597 301.40110 DYNA PROP> 20.98072 -406.12405 255.36257 -0.14829 218.49118 DYNA INTERN> 84.17643 110.69685 0.00000 40.61888 32.28223 DYNA EXTERN> -167.91372 -486.27832 0.00000 -268.41832 0.00000 DYNA PRESS> 0.00000 -145.66078 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 -404.53655 231.08932 -635.62587 279.87831 DYNA PROP> 23.05225 -403.58610 239.29048 0.95045 388.59463 DYNA INTERN> 85.28354 115.24461 0.00000 41.09104 36.02193 DYNA EXTERN> -166.79963 -477.15894 0.00000 -269.30843 0.00000 DYNA PRESS> 0.00000 -259.06309 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 -405.54606 230.07608 -635.62214 278.65115 DYNA PROP> 20.86375 -403.40201 237.09681 2.14405 257.63640 DYNA INTERN> 81.37149 118.39332 0.00000 35.76283 41.08173 DYNA EXTERN> -156.86578 -486.99716 0.00000 -268.36857 0.00000 DYNA PRESS> 0.00000 -171.75760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.54606 230.07608 -635.62214 278.65115 DYNA PROP> 20.86375 -401.76350 237.09681 3.78256 257.63640 DYNA INTERN> 81.37149 118.39332 0.00000 35.76283 41.08173 DYNA EXTERN> -156.86578 -486.99716 0.00000 -268.36857 0.00000 DYNA PRESS> 0.00000 -171.75760 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 -405.22446 234.58453 -639.80899 284.11144 DYNA PROP> 22.46064 -403.41677 242.23960 1.80769 351.51582 DYNA INTERN> 95.24931 101.30183 0.00000 40.56991 37.25702 DYNA EXTERN> -162.68792 -485.31398 0.00000 -266.18516 0.00000 DYNA PRESS> 0.00000 -234.34388 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 -405.91902 243.68821 -649.60723 295.13715 DYNA PROP> 21.85375 -403.50337 250.86044 2.41564 -284.49695 DYNA INTERN> 83.63175 109.69557 0.00000 33.84032 39.77202 DYNA EXTERN> -158.01136 -493.58597 0.00000 -264.94956 0.00000 DYNA PRESS> 0.00000 189.66463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.91902 243.68821 -649.60723 295.13715 DYNA PROP> 21.85375 -402.39321 250.86044 3.52581 -284.49695 DYNA INTERN> 83.63175 109.69557 0.00000 33.84032 39.77202 DYNA EXTERN> -158.01136 -493.58597 0.00000 -264.94956 0.00000 DYNA PRESS> 0.00000 189.66463 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 -405.81599 242.62270 -648.43868 293.84668 DYNA PROP> 22.21674 -403.50961 249.95563 2.30637 228.54819 DYNA INTERN> 100.08937 98.85259 0.00000 33.74274 49.56017 DYNA EXTERN> -173.93044 -492.83207 0.00000 -263.92105 0.00000 DYNA PRESS> 0.00000 -152.36546 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 -405.72679 245.40652 -651.13331 297.21824 DYNA PROP> 22.39895 -403.65631 252.90314 2.07049 290.46532 DYNA INTERN> 85.01575 110.93153 0.00000 34.03866 35.86938 DYNA EXTERN> -159.40590 -489.43768 0.00000 -268.14506 0.00000 DYNA PRESS> 0.00000 -193.64354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.86290 245.06262 -650.92552 296.80173 AVER PROP> 21.30343 -403.54027 252.03202 2.32263 240.05645 AVER INTERN> 81.76781 108.69884 0.00000 35.07562 35.95131 AVER EXTERN> -158.39180 -486.30013 0.00000 -267.72715 0.00000 AVER PRESS> 0.00000 -160.03763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 828.00000 0.36676 8.53420 8.77105 10.33599 FLUC PROP> 0.63970 0.11879 8.37452 0.38664 256.38234 FLUC INTERN> 6.26123 6.31522 0.00000 4.09058 4.00637 FLUC EXTERN> 7.43643 5.84822 0.00000 2.69041 0.00000 FLUC PRESS> 0.00000 170.92156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.47215748E-04 2.47215748E-04 E AT STEP 0 : -403.66400 -403.66400 CORR. COEFFICIENT : 0.60078958 0.60078958 VELOCITIES HAVE BEEN SCALED - 0.99061 OLD TEMPERATURE - 297.2182 NEW TEMPERATURE - 291.6604 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.158672 VELOCITY : -1.53232826E-14 -1.15568873E-14 -3.07973120E-03 ANGULAR MOMENTUM : 343.31448 59.541748 -1.16493120E-10 KINETIC ENERGY : 1.66797077E-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> 414000 828.00000 -410.42744 240.70587 -651.13331 291.52517 DYNA PROP> 22.39895 -407.92798 248.20159 2.49946 289.94010 DYNA INTERN> 85.01575 110.93153 0.00000 34.03866 35.86938 DYNA EXTERN> -159.40590 -489.43768 0.00000 -268.14506 0.00000 DYNA PRESS> 0.00000 -193.29340 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 -410.76397 250.94687 -661.71085 303.92830 DYNA PROP> 21.94706 -408.51444 258.39442 2.24954 349.68501 DYNA INTERN> 84.23065 104.25902 0.00000 35.04958 34.74494 DYNA EXTERN> -161.05374 -486.85659 0.00000 -272.08471 0.00000 DYNA PRESS> 0.00000 -233.12334 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 -410.48024 237.45221 -647.93245 287.58457 DYNA PROP> 22.41696 -408.69698 245.36661 1.78326 226.78045 DYNA INTERN> 90.39644 105.25409 0.00000 32.97558 35.05085 DYNA EXTERN> -141.88093 -499.03862 0.00000 -270.68986 0.00000 DYNA PRESS> 0.00000 -151.18696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48024 237.45221 -647.93245 287.58457 DYNA PROP> 22.41696 -409.40709 245.36661 1.07315 226.78045 DYNA INTERN> 90.39644 105.25409 0.00000 32.97558 35.05085 DYNA EXTERN> -141.88093 -499.03862 0.00000 -270.68986 0.00000 DYNA PRESS> 0.00000 -151.18696 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 -410.51869 229.97512 -640.49382 278.52887 DYNA PROP> 21.81984 -408.50599 237.59144 2.01270 183.02080 DYNA INTERN> 82.09587 109.22114 0.00000 36.94903 41.84228 DYNA EXTERN> -150.60909 -485.84820 0.00000 -274.14485 0.00000 DYNA PRESS> 0.00000 -122.01387 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 -411.45770 256.09264 -667.55035 310.16048 DYNA PROP> 20.37139 -408.22991 262.67885 3.22779 365.15283 DYNA INTERN> 73.60111 100.68332 0.00000 34.00933 39.72017 DYNA EXTERN> -156.85838 -487.13597 0.00000 -271.56994 0.00000 DYNA PRESS> 0.00000 -243.43522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.45770 256.09264 -667.55035 310.16048 DYNA PROP> 20.37139 -408.83770 262.67885 2.62001 365.15283 DYNA INTERN> 73.60111 100.68332 0.00000 34.00933 39.72017 DYNA EXTERN> -156.85838 -487.13597 0.00000 -271.56994 0.00000 DYNA PRESS> 0.00000 -243.43522 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 -410.88222 245.61761 -656.49983 297.47390 DYNA PROP> 21.87500 -408.19614 252.89228 2.68608 150.40506 DYNA INTERN> 92.46594 103.56619 0.00000 33.59024 31.03541 DYNA EXTERN> -163.87688 -488.12122 0.00000 -265.15951 0.00000 DYNA PRESS> 0.00000 -100.27004 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 -411.30737 254.71581 -666.02319 308.49297 DYNA PROP> 21.11100 -408.21941 261.45187 3.08796 -101.24643 DYNA INTERN> 75.10040 93.74135 0.00000 35.79790 33.44034 DYNA EXTERN> -158.13668 -476.58716 0.00000 -269.37933 0.00000 DYNA PRESS> 0.00000 67.49762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.30737 254.71581 -666.02319 308.49297 DYNA PROP> 21.11100 -408.74765 261.45187 2.55972 -101.24643 DYNA INTERN> 75.10040 93.74135 0.00000 35.79790 33.44034 DYNA EXTERN> -158.13668 -476.58716 0.00000 -269.37933 0.00000 DYNA PRESS> 0.00000 67.49762 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 -410.80241 243.69340 -654.49581 295.14344 DYNA PROP> 22.17092 -408.36499 251.08003 2.43742 127.84149 DYNA INTERN> 82.52618 103.32029 0.00000 35.36372 35.17786 DYNA EXTERN> -156.59830 -484.79350 0.00000 -269.49206 0.00000 DYNA PRESS> 0.00000 -85.22766 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 -410.24730 236.20468 -646.45198 286.07365 DYNA PROP> 22.53583 -408.46487 244.05761 1.78243 222.17291 DYNA INTERN> 86.46940 115.74594 0.00000 31.14148 33.16806 DYNA EXTERN> -163.82337 -475.17168 0.00000 -273.98181 0.00000 DYNA PRESS> 0.00000 -148.11527 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24730 236.20468 -646.45198 286.07365 DYNA PROP> 22.53583 -407.53104 244.05761 2.71626 222.17291 DYNA INTERN> 86.46940 115.74594 0.00000 31.14148 33.16806 DYNA EXTERN> -163.82337 -475.17168 0.00000 -273.98181 0.00000 DYNA PRESS> 0.00000 -148.11527 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 -410.44800 237.87508 -648.32308 288.09671 DYNA PROP> 22.23119 -408.42322 245.44099 2.02478 239.41248 DYNA INTERN> 78.61628 116.40214 0.00000 28.29642 39.93238 DYNA EXTERN> -150.01508 -490.20391 0.00000 -271.35130 0.00000 DYNA PRESS> 0.00000 -159.60832 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 -411.12097 245.37211 -656.49308 297.17656 DYNA PROP> 20.57435 -408.18790 252.11587 2.93308 418.83354 DYNA INTERN> 77.53271 104.90653 0.00000 33.08901 37.77607 DYNA EXTERN> -160.26984 -478.84686 0.00000 -270.68071 0.00000 DYNA PRESS> 0.00000 -279.22236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.81834 243.68756 -654.50590 295.13636 AVER PROP> 21.75897 -408.38556 250.98218 2.43278 272.40541 AVER INTERN> 84.67468 106.11158 0.00000 34.56738 36.90444 AVER EXTERN> -158.25643 -487.97076 0.00000 -270.53678 0.00000 AVER PRESS> 0.00000 -181.60361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 830.00000 0.39125 8.44986 8.69236 10.23385 FLUC PROP> 0.64145 0.13041 8.20487 0.40840 215.62680 FLUC INTERN> 6.20309 7.39153 0.00000 4.04279 4.07019 FLUC EXTERN> 7.52308 6.68089 0.00000 2.41696 0.00000 FLUC PRESS> 0.00000 143.75120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07225982E-04 2.07225982E-04 E AT STEP 0 : -408.48928 -408.48928 CORR. COEFFICIENT : 0.45871986 0.45871986 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.12097 245.37211 -656.49308 297.17656 DYNA PROP> 20.57435 -407.42120 252.11587 3.69977 418.83354 DYNA INTERN> 77.53271 104.90653 0.00000 33.08901 37.77607 DYNA EXTERN> -160.26984 -478.84686 0.00000 -270.68071 0.00000 DYNA PRESS> 0.00000 -279.22236 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 -410.35125 239.40994 -649.76119 289.95562 DYNA PROP> 22.03487 -408.30955 246.58309 2.04170 134.48106 DYNA INTERN> 84.79578 107.41168 0.00000 28.78989 41.88726 DYNA EXTERN> -148.72803 -495.00335 0.00000 -268.91443 0.00000 DYNA PRESS> 0.00000 -89.65404 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 -410.91824 261.22581 -672.14406 316.37740 DYNA PROP> 20.48174 -408.19719 267.62090 2.72105 184.50530 DYNA INTERN> 79.33515 100.67205 0.00000 28.11901 36.00439 DYNA EXTERN> -159.25363 -487.60580 0.00000 -269.41522 0.00000 DYNA PRESS> 0.00000 -123.00354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.91824 261.22581 -672.14406 316.37740 DYNA PROP> 20.48174 -409.80088 267.62090 1.11737 184.50530 DYNA INTERN> 79.33515 100.67205 0.00000 28.11901 36.00439 DYNA EXTERN> -159.25363 -487.60580 0.00000 -269.41522 0.00000 DYNA PRESS> 0.00000 -123.00354 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 -409.90528 244.15789 -654.06317 295.70600 DYNA PROP> 22.11336 -408.33235 251.59587 1.57293 249.91155 DYNA INTERN> 90.93281 106.89024 0.00000 31.47816 32.64303 DYNA EXTERN> -150.96380 -494.32673 0.00000 -270.71689 0.00000 DYNA PRESS> 0.00000 -166.60770 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 -410.62737 250.51691 -661.14428 303.40757 DYNA PROP> 20.26641 -408.08859 256.91318 2.53878 105.31062 DYNA INTERN> 78.02375 100.36964 0.00000 34.64602 32.37922 DYNA EXTERN> -146.52279 -493.68239 0.00000 -266.35772 0.00000 DYNA PRESS> 0.00000 -70.20708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.62737 250.51691 -661.14428 303.40757 DYNA PROP> 20.26641 -407.22561 256.91318 3.40175 105.31062 DYNA INTERN> 78.02375 100.36964 0.00000 34.64602 32.37922 DYNA EXTERN> -146.52279 -493.68239 0.00000 -266.35772 0.00000 DYNA PRESS> 0.00000 -70.20708 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 -410.57401 247.25126 -657.82527 299.45245 DYNA PROP> 20.72679 -408.13907 253.73738 2.43494 488.27565 DYNA INTERN> 82.62570 111.55946 0.00000 32.37616 33.36265 DYNA EXTERN> -157.88028 -492.51784 0.00000 -267.35112 0.00000 DYNA PRESS> 0.00000 -325.51710 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 -410.83206 243.93252 -654.76457 295.43304 DYNA PROP> 19.67830 -408.23319 250.17866 2.59887 767.72125 DYNA INTERN> 72.04200 117.55290 0.00000 32.62082 34.13550 DYNA EXTERN> -166.63012 -472.78865 0.00000 -271.69703 0.00000 DYNA PRESS> 0.00000 -511.81417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.83206 243.93252 -654.76457 295.43304 DYNA PROP> 19.67830 -408.59506 250.17866 2.23700 767.72125 DYNA INTERN> 72.04200 117.55290 0.00000 32.62082 34.13550 DYNA EXTERN> -166.63012 -472.78865 0.00000 -271.69703 0.00000 DYNA PRESS> 0.00000 -511.81417 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 -410.72433 245.64933 -656.37366 297.51231 DYNA PROP> 20.15739 -408.23849 252.11527 2.48584 437.52946 DYNA INTERN> 84.77866 103.92407 0.00000 32.15724 33.88050 DYNA EXTERN> -155.93737 -484.02456 0.00000 -271.15220 0.00000 DYNA PRESS> 0.00000 -291.68630 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 -411.12435 256.53605 -667.66040 310.69751 DYNA PROP> 19.97577 -408.35932 262.75710 2.76503 773.63548 DYNA INTERN> 78.95481 106.33634 0.00000 45.04092 35.64825 DYNA EXTERN> -179.73888 -480.30393 0.00000 -273.59791 0.00000 DYNA PRESS> 0.00000 -515.75699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.12435 256.53605 -667.66040 310.69751 DYNA PROP> 19.97577 -408.07246 262.75710 3.05189 773.63548 DYNA INTERN> 78.95481 106.33634 0.00000 45.04092 35.64825 DYNA EXTERN> -179.73888 -480.30393 0.00000 -273.59791 0.00000 DYNA PRESS> 0.00000 -515.75699 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 -411.17332 256.73374 -667.90706 310.93693 DYNA PROP> 20.68656 -408.12728 262.93308 3.04604 -128.17794 DYNA INTERN> 76.60155 89.21014 0.00000 35.72086 35.02091 DYNA EXTERN> -152.97267 -483.50302 0.00000 -267.98483 0.00000 DYNA PRESS> 0.00000 85.45196 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 -410.55878 245.72918 -656.28796 297.60902 DYNA PROP> 21.00308 -408.19166 252.54769 2.36712 423.63182 DYNA INTERN> 75.80216 118.38882 0.00000 36.69670 32.31798 DYNA EXTERN> -166.84186 -485.47712 0.00000 -267.17464 0.00000 DYNA PRESS> 0.00000 -282.42122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.49413 242.21473 -652.70886 293.35258 AVER PROP> 21.02950 -408.22809 249.01521 2.26604 249.88442 AVER INTERN> 82.44817 108.27721 0.00000 34.94003 35.40673 AVER EXTERN> -158.27851 -485.85962 0.00000 -269.64287 0.00000 AVER PRESS> 0.00000 -166.58961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 832.00000 0.37408 8.28927 8.54188 10.03935 FLUC PROP> 0.66145 0.08641 8.05421 0.39453 261.53232 FLUC INTERN> 6.68813 7.20038 0.00000 4.50622 4.13768 FLUC EXTERN> 7.89718 7.71642 0.00000 2.06536 0.00000 FLUC PRESS> 0.00000 174.35488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.31255375E-05 -3.31255375E-05 E AT STEP 0 : -408.21151 -408.21151 CORR. COEFFICIENT : -0.11066348 -0.11066348 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.55878 245.72918 -656.28796 297.60902 DYNA PROP> 21.00308 -408.55931 252.54769 1.99947 423.63182 DYNA INTERN> 75.80216 118.38882 0.00000 36.69670 32.31798 DYNA EXTERN> -166.84186 -485.47712 0.00000 -267.17464 0.00000 DYNA PRESS> 0.00000 -282.42122 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 -410.85783 254.49042 -665.34825 308.21998 DYNA PROP> 20.96726 -408.05803 261.12384 2.79980 301.41040 DYNA INTERN> 84.88492 101.16552 0.00000 32.19833 35.46736 DYNA EXTERN> -161.58987 -487.52134 0.00000 -269.95318 0.00000 DYNA PRESS> 0.00000 -200.94027 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 -410.37816 235.22002 -645.59818 284.88110 DYNA PROP> 21.66752 -408.03154 242.32611 2.34662 509.70225 DYNA INTERN> 99.23742 101.38635 0.00000 34.63483 38.67573 DYNA EXTERN> -142.64673 -511.77438 0.00000 -265.11140 0.00000 DYNA PRESS> 0.00000 -339.80150 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> 416200 832.40000 -410.37816 235.22002 -645.59818 284.88110 DYNA PROP> 21.66752 -408.11478 242.32611 2.26338 509.70225 DYNA INTERN> 99.23742 101.38635 0.00000 34.63483 38.67573 DYNA EXTERN> -142.64673 -511.77438 0.00000 -265.11140 0.00000 DYNA PRESS> 0.00000 -339.80150 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 -410.90393 258.42107 -669.32500 312.98050 DYNA PROP> 21.63995 -408.08314 265.30118 2.82079 404.29107 DYNA INTERN> 89.07227 94.82439 0.00000 41.48269 31.47354 DYNA EXTERN> -163.13675 -495.86095 0.00000 -267.18019 0.00000 DYNA PRESS> 0.00000 -269.52738 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 -410.85731 247.64716 -658.50446 299.93193 DYNA PROP> 21.32865 -408.04199 254.62622 2.81531 -213.20023 DYNA INTERN> 80.67734 99.08883 0.00000 33.54246 43.82633 DYNA EXTERN> -147.60318 -502.17828 0.00000 -265.85796 0.00000 DYNA PRESS> 0.00000 142.13349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.85731 247.64716 -658.50446 299.93193 DYNA PROP> 21.32865 -407.35134 254.62622 3.50596 -213.20023 DYNA INTERN> 80.67734 99.08883 0.00000 33.54246 43.82633 DYNA EXTERN> -147.60318 -502.17828 0.00000 -265.85796 0.00000 DYNA PRESS> 0.00000 142.13349 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 -410.19289 240.52949 -650.72238 291.31154 DYNA PROP> 22.14940 -408.06550 247.95382 2.12739 -109.14956 DYNA INTERN> 93.31826 101.32256 0.00000 38.10582 37.01163 DYNA EXTERN> -165.65929 -490.45984 0.00000 -264.36153 0.00000 DYNA PRESS> 0.00000 72.76638 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 -410.67468 239.55215 -650.22683 290.12787 DYNA PROP> 20.93418 -408.16929 246.47900 2.50539 857.98659 DYNA INTERN> 92.86383 118.70142 0.00000 32.92524 31.87633 DYNA EXTERN> -167.25080 -487.53382 0.00000 -271.80904 0.00000 DYNA PRESS> 0.00000 -571.99106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.67468 239.55215 -650.22683 290.12787 DYNA PROP> 20.93418 -407.66214 246.47900 3.01253 857.98659 DYNA INTERN> 92.86383 118.70142 0.00000 32.92524 31.87633 DYNA EXTERN> -167.25080 -487.53382 0.00000 -271.80904 0.00000 DYNA PRESS> 0.00000 -571.99106 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 -410.14975 233.32402 -643.47377 282.58481 DYNA PROP> 21.90674 -408.33078 240.81772 1.81897 612.30003 DYNA INTERN> 87.81962 112.64813 0.00000 29.07934 38.63205 DYNA EXTERN> -153.79153 -485.75364 0.00000 -272.10774 0.00000 DYNA PRESS> 0.00000 -408.20002 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 -410.02200 238.85841 -648.88041 289.28765 DYNA PROP> 22.23861 -408.23761 246.43466 1.78439 179.35501 DYNA INTERN> 96.28203 100.29442 0.00000 38.77740 38.68843 DYNA EXTERN> -159.15188 -491.31436 0.00000 -272.45645 0.00000 DYNA PRESS> 0.00000 -119.57000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.02200 238.85841 -648.88041 289.28765 DYNA PROP> 22.23861 -407.17826 246.43466 2.84373 179.35501 DYNA INTERN> 96.28203 100.29442 0.00000 38.77740 38.68843 DYNA EXTERN> -159.15188 -491.31436 0.00000 -272.45645 0.00000 DYNA PRESS> 0.00000 -119.57000 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 -410.16241 227.60259 -637.76500 275.65544 DYNA PROP> 21.99706 -408.20198 235.01689 1.96043 364.71990 DYNA INTERN> 81.60591 104.74336 0.00000 44.65374 44.98633 DYNA EXTERN> -164.35499 -475.10810 0.00000 -274.29125 0.00000 DYNA PRESS> 0.00000 -243.14660 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 -410.58759 245.44607 -656.03366 297.26614 DYNA PROP> 21.70454 -408.11081 252.38242 2.47678 37.70257 DYNA INTERN> 88.99238 105.28019 0.00000 36.35711 33.65044 DYNA EXTERN> -160.72358 -485.73754 0.00000 -273.85266 0.00000 DYNA PRESS> 0.00000 -25.13505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.49086 242.12478 -652.61564 293.24364 AVER PROP> 21.41779 -408.12376 249.22624 2.36710 251.97959 AVER INTERN> 84.28588 106.23770 0.00000 37.24712 36.42611 AVER EXTERN> -158.07729 -489.42350 0.00000 -269.31165 0.00000 AVER PRESS> 0.00000 -167.98639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 834.00000 0.34382 8.31817 8.53261 10.07435 FLUC PROP> 0.59539 0.09451 8.11190 0.36302 274.66324 FLUC INTERN> 6.52729 7.33425 0.00000 4.55518 4.33363 FLUC EXTERN> 6.09171 8.65206 0.00000 3.18265 0.00000 FLUC PRESS> 0.00000 183.10882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.44848390E-04 -1.44848390E-04 E AT STEP 0 : -408.05126 -408.05126 CORR. COEFFICIENT : -0.44243694 -0.44243694 VELOCITIES HAVE BEEN SCALED - 1.04244 OLD TEMPERATURE - 297.2661 NEW TEMPERATURE - 323.0340 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6507191 VELOCITY : 9.04853898E-15 2.56804567E-14 7.07705610E-03 ANGULAR MOMENTUM : 84.633656 -18.941729 3.32899899E-10 KINETIC ENERGY : 8.80781300E-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> 417000 834.00000 -389.40618 266.62748 -656.03366 322.91950 DYNA PROP> 21.70454 -387.09276 273.56876 2.31342 40.01775 DYNA INTERN> 88.99238 105.28019 0.00000 36.35711 33.65044 DYNA EXTERN> -160.72358 -485.73754 0.00000 -273.85266 0.00000 DYNA PRESS> 0.00000 -26.67850 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 -388.96493 251.17148 -640.13641 304.20034 DYNA PROP> 21.62940 -386.42584 258.40357 2.53909 -85.20059 DYNA INTERN> 80.82099 110.11639 0.00000 35.61661 47.50952 DYNA EXTERN> -150.16810 -493.51934 0.00000 -270.51249 0.00000 DYNA PRESS> 0.00000 56.80039 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 -388.82753 259.22987 -648.05739 313.96005 DYNA PROP> 21.41803 -386.52325 266.76440 2.30428 393.52574 DYNA INTERN> 88.59595 113.56253 0.00000 34.91636 33.63958 DYNA EXTERN> -153.08473 -497.88210 0.00000 -267.80499 0.00000 DYNA PRESS> 0.00000 -262.35049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97866 OLD TEMPERATURE - 313.9601 NEW TEMPERATURE - 300.7046 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6561541 VELOCITY : 3.69901203E-15 5.76013547E-16 -6.47405805E-04 ANGULAR MOMENTUM : -3.8675042 10.898669 -7.01470185E-11 KINETIC ENERGY : 7.37082308E-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> 417200 834.40000 -399.77313 248.28426 -648.05739 300.70354 DYNA PROP> 21.41803 -397.26174 255.81629 2.51140 392.36016 DYNA INTERN> 88.59595 113.56253 0.00000 34.91636 33.63958 DYNA EXTERN> -153.08473 -497.88210 0.00000 -267.80499 0.00000 DYNA PRESS> 0.00000 -261.57344 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 -400.36625 254.19293 -654.55917 307.85969 DYNA PROP> 21.16771 -397.66584 261.20531 2.70041 196.20518 DYNA INTERN> 82.27984 113.03643 0.00000 40.89429 35.92435 DYNA EXTERN> -167.91311 -490.03856 0.00000 -268.74242 0.00000 DYNA PRESS> 0.00000 -130.80346 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 -399.61534 247.29127 -646.90661 299.50091 DYNA PROP> 22.71967 -397.75903 255.34754 1.85631 292.35956 DYNA INTERN> 91.16897 106.97934 0.00000 44.86636 33.45957 DYNA EXTERN> -157.35274 -500.80332 0.00000 -265.22479 0.00000 DYNA PRESS> 0.00000 -194.90637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.61534 247.29127 -646.90661 299.50091 DYNA PROP> 22.71967 -396.68923 255.34754 2.92611 292.35956 DYNA INTERN> 91.16897 106.97934 0.00000 44.86636 33.45957 DYNA EXTERN> -157.35274 -500.80332 0.00000 -265.22479 0.00000 DYNA PRESS> 0.00000 -194.90637 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 -400.49966 236.32882 -636.82848 286.22400 DYNA PROP> 21.60013 -397.70441 243.42455 2.79525 391.58317 DYNA INTERN> 92.20597 108.09541 0.00000 42.02059 34.22280 DYNA EXTERN> -160.52768 -484.15837 0.00000 -268.68720 0.00000 DYNA PRESS> 0.00000 -261.05545 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 -399.88829 242.43866 -642.32695 293.62378 DYNA PROP> 22.36025 -397.75514 250.09338 2.13316 209.20498 DYNA INTERN> 88.61411 112.34278 0.00000 36.57755 29.19950 DYNA EXTERN> -150.77067 -488.14446 0.00000 -270.14576 0.00000 DYNA PRESS> 0.00000 -139.46999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.88829 242.43866 -642.32695 293.62378 DYNA PROP> 22.36025 -396.52956 250.09338 3.35874 209.20498 DYNA INTERN> 88.61411 112.34278 0.00000 36.57755 29.19950 DYNA EXTERN> -150.77067 -488.14446 0.00000 -270.14576 0.00000 DYNA PRESS> 0.00000 -139.46999 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 -400.11793 241.01626 -641.13419 291.90108 DYNA PROP> 22.68163 -397.89551 248.69592 2.22242 656.04541 DYNA INTERN> 94.54259 105.38931 0.00000 39.37962 38.32257 DYNA EXTERN> -165.86009 -476.25138 0.00000 -276.65681 0.00000 DYNA PRESS> 0.00000 -437.36361 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 -400.25964 240.09247 -640.35211 290.78225 DYNA PROP> 22.36899 -397.73334 247.70150 2.52629 -243.80255 DYNA INTERN> 89.20655 101.43417 0.00000 32.87680 36.19357 DYNA EXTERN> -148.66737 -481.21720 0.00000 -270.17863 0.00000 DYNA PRESS> 0.00000 162.53503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.25964 240.09247 -640.35211 290.78225 DYNA PROP> 22.36899 -398.85487 247.70150 1.40477 -243.80255 DYNA INTERN> 89.20655 101.43417 0.00000 32.87680 36.19357 DYNA EXTERN> -148.66737 -481.21720 0.00000 -270.17863 0.00000 DYNA PRESS> 0.00000 162.53503 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 -400.50849 232.87624 -633.38473 282.04250 DYNA PROP> 22.32504 -397.75079 240.24633 2.75769 492.61663 DYNA INTERN> 92.77976 114.73979 0.00000 34.62300 47.46686 DYNA EXTERN> -161.68319 -491.38264 0.00000 -269.92831 0.00000 DYNA PRESS> 0.00000 -328.41108 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 -401.05062 261.53053 -662.58115 316.74645 DYNA PROP> 20.52189 -397.67984 268.17196 3.37078 523.39805 DYNA INTERN> 72.29022 97.00255 0.00000 37.54695 37.39246 DYNA EXTERN> -161.69931 -473.66574 0.00000 -271.44828 0.00000 DYNA PRESS> 0.00000 -348.93203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.96203 247.34982 -645.31184 299.57182 AVER PROP> 21.97867 -395.49273 254.75623 2.46930 247.53350 AVER INTERN> 87.85681 107.96825 0.00000 37.50644 35.60486 AVER EXTERN> -157.27755 -486.71426 0.00000 -270.25640 0.00000 AVER PRESS> 0.00000 -165.02233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 836.00000 4.54445 9.56407 9.59171 11.58329 FLUC PROP> 0.75686 4.51212 9.25984 0.49457 265.75813 FLUC INTERN> 7.18046 7.23982 0.00000 5.20021 4.21591 FLUC EXTERN> 7.06739 9.00970 0.00000 2.82857 0.00000 FLUC PRESS> 0.00000 177.17209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09407981E-02 -1.09407981E-02 E AT STEP 0 : -390.01686 -390.01686 CORR. COEFFICIENT : -0.69996710 -0.69996710 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.05062 261.53053 -662.58115 316.74645 DYNA PROP> 20.52189 -398.67045 268.17196 2.38017 523.39805 DYNA INTERN> 72.29022 97.00255 0.00000 37.54695 37.39246 DYNA EXTERN> -161.69931 -473.66574 0.00000 -271.44828 0.00000 DYNA PRESS> 0.00000 -348.93203 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 -400.30760 261.90591 -662.21351 317.20108 DYNA PROP> 21.81138 -397.63523 269.11752 2.67237 315.61842 DYNA INTERN> 86.20432 98.33401 0.00000 34.39313 40.72364 DYNA EXTERN> -167.16630 -487.76166 0.00000 -266.94065 0.00000 DYNA PRESS> 0.00000 -210.41228 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 -400.27914 249.17033 -649.44947 301.77669 DYNA PROP> 22.40959 -397.75641 256.65625 2.52273 355.38576 DYNA INTERN> 89.43773 103.76465 0.00000 34.66545 38.21018 DYNA EXTERN> -162.99165 -481.08141 0.00000 -271.45442 0.00000 DYNA PRESS> 0.00000 -236.92384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.27914 249.17033 -649.44947 301.77669 DYNA PROP> 22.40959 -396.89127 256.65625 3.38787 355.38576 DYNA INTERN> 89.43773 103.76465 0.00000 34.66545 38.21018 DYNA EXTERN> -162.99165 -481.08141 0.00000 -271.45442 0.00000 DYNA PRESS> 0.00000 -236.92384 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 -400.14753 242.86637 -643.01389 294.14179 DYNA PROP> 22.32646 -397.62557 250.33957 2.52195 235.57020 DYNA INTERN> 87.86375 110.51938 0.00000 31.62417 37.36944 DYNA EXTERN> -155.19072 -483.75273 0.00000 -271.44717 0.00000 DYNA PRESS> 0.00000 -157.04680 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 -400.15394 249.99751 -650.15145 302.77850 DYNA PROP> 21.94825 -397.76873 257.43080 2.38522 250.36778 DYNA INTERN> 80.68748 108.71363 0.00000 41.69284 40.10159 DYNA EXTERN> -162.57171 -489.88946 0.00000 -268.88582 0.00000 DYNA PRESS> 0.00000 -166.91185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.15394 249.99751 -650.15145 302.77850 DYNA PROP> 21.94825 -398.99627 257.43080 1.15767 250.36778 DYNA INTERN> 80.68748 108.71363 0.00000 41.69284 40.10159 DYNA EXTERN> -162.57171 -489.88946 0.00000 -268.88582 0.00000 DYNA PRESS> 0.00000 -166.91185 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 -400.07538 247.81656 -647.89193 300.13710 DYNA PROP> 22.30724 -397.71770 255.43712 2.35768 -301.29623 DYNA INTERN> 92.94639 109.73071 0.00000 38.86929 30.16780 DYNA EXTERN> -145.79461 -508.06707 0.00000 -265.74445 0.00000 DYNA PRESS> 0.00000 200.86416 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 -399.92191 247.35367 -647.27559 299.57649 DYNA PROP> 21.98764 -397.78869 255.05271 2.13323 422.62501 DYNA INTERN> 88.26335 106.55171 0.00000 37.37921 37.51995 DYNA EXTERN> -168.43729 -479.42151 0.00000 -269.13101 0.00000 DYNA PRESS> 0.00000 -281.75000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.92191 247.35367 -647.27559 299.57649 DYNA PROP> 21.98764 -400.81497 255.05271 -0.89305 422.62501 DYNA INTERN> 88.26335 106.55171 0.00000 37.37921 37.51995 DYNA EXTERN> -168.43729 -479.42151 0.00000 -269.13101 0.00000 DYNA PRESS> 0.00000 -281.75000 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 -399.87653 242.54525 -642.42177 293.75288 DYNA PROP> 22.61778 -397.70687 250.20839 2.16966 186.20742 DYNA INTERN> 83.39097 107.98415 0.00000 36.03366 36.02367 DYNA EXTERN> -158.67650 -478.42339 0.00000 -268.75434 0.00000 DYNA PRESS> 0.00000 -124.13828 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 -400.59316 247.65189 -648.24505 299.93766 DYNA PROP> 21.37311 -397.49660 254.52597 3.09656 443.76476 DYNA INTERN> 75.93853 115.95247 0.00000 42.00327 37.61836 DYNA EXTERN> -161.69305 -486.86060 0.00000 -271.20402 0.00000 DYNA PRESS> 0.00000 -295.84317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.59316 247.65189 -648.24505 299.93766 DYNA PROP> 21.37311 -397.65996 254.52597 2.93320 443.76476 DYNA INTERN> 75.93853 115.95247 0.00000 42.00327 37.61836 DYNA EXTERN> -161.69305 -486.86060 0.00000 -271.20402 0.00000 DYNA PRESS> 0.00000 -295.84317 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 -400.30244 246.09885 -646.40129 298.05674 DYNA PROP> 22.54163 -397.73982 253.65303 2.56262 1046.28583 DYNA INTERN> 94.08735 110.05774 0.00000 32.83210 32.15203 DYNA EXTERN> -161.42857 -480.59034 0.00000 -273.51160 0.00000 DYNA PRESS> 0.00000 -697.52389 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 -400.50679 251.94249 -652.44928 305.13412 DYNA PROP> 21.76808 -397.71436 259.19821 2.79243 537.22701 DYNA INTERN> 86.66225 105.85937 0.00000 35.26132 33.87613 DYNA EXTERN> -162.42348 -480.17791 0.00000 -271.50695 0.00000 DYNA PRESS> 0.00000 -358.15134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.16574 247.24296 -647.40870 299.44240 AVER PROP> 22.13468 -397.67868 254.70643 2.48705 239.03817 AVER INTERN> 86.10617 107.93269 0.00000 37.20358 36.99265 AVER EXTERN> -158.75573 -487.39934 0.00000 -269.48872 0.00000 AVER PRESS> 0.00000 -159.35878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 838.00000 0.39479 8.24578 8.50961 9.98668 FLUC PROP> 0.64017 0.08047 7.99015 0.42345 272.12724 FLUC INTERN> 6.31316 7.15679 0.00000 4.51222 4.18820 FLUC EXTERN> 7.50219 7.81742 0.00000 2.12435 0.00000 FLUC PRESS> 0.00000 181.41816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.76980853E-05 -2.76980853E-05 E AT STEP 0 : -397.66482 -397.66482 CORR. COEFFICIENT : -9.93626016E-02 -9.93626016E-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> 419000 838.00000 -400.50679 251.94249 -652.44928 305.13412 DYNA PROP> 21.76808 -399.07338 259.19821 1.43340 537.22701 DYNA INTERN> 86.66225 105.85937 0.00000 35.26132 33.87613 DYNA EXTERN> -162.42348 -480.17791 0.00000 -271.50695 0.00000 DYNA PRESS> 0.00000 -358.15134 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 -399.56797 245.83500 -645.40296 297.73718 DYNA PROP> 23.13803 -397.78838 253.79542 1.77959 -204.39992 DYNA INTERN> 86.85011 99.71208 0.00000 37.46762 34.88922 DYNA EXTERN> -141.88345 -492.88498 0.00000 -269.55356 0.00000 DYNA PRESS> 0.00000 136.26662 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 -400.36834 249.41042 -649.77876 302.06746 DYNA PROP> 21.31092 -397.60478 256.55796 2.76356 -191.49670 DYNA INTERN> 71.80135 117.71570 0.00000 33.08569 37.97318 DYNA EXTERN> -157.57741 -485.01670 0.00000 -267.76056 0.00000 DYNA PRESS> 0.00000 127.66447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.36834 249.41042 -649.77876 302.06746 DYNA PROP> 21.31092 -397.78867 256.55796 2.57968 -191.49670 DYNA INTERN> 71.80135 117.71570 0.00000 33.08569 37.97318 DYNA EXTERN> -157.57741 -485.01670 0.00000 -267.76056 0.00000 DYNA PRESS> 0.00000 127.66447 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 -399.85553 240.47916 -640.33469 291.25058 DYNA PROP> 22.27302 -397.62860 248.03874 2.22693 79.31893 DYNA INTERN> 90.58731 106.44292 0.00000 40.08633 31.87901 DYNA EXTERN> -158.05550 -482.49540 0.00000 -268.77935 0.00000 DYNA PRESS> 0.00000 -52.87929 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 -400.34864 253.20226 -653.55090 306.65987 DYNA PROP> 21.73362 -397.67637 260.50090 2.67227 948.59195 DYNA INTERN> 84.45762 111.29861 0.00000 34.31999 35.94071 DYNA EXTERN> -159.96090 -489.66728 0.00000 -269.93966 0.00000 DYNA PRESS> 0.00000 -632.39464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.34864 253.20226 -653.55090 306.65987 DYNA PROP> 21.73362 -398.96416 260.50090 1.38448 948.59195 DYNA INTERN> 84.45762 111.29861 0.00000 34.31999 35.94071 DYNA EXTERN> -159.96090 -489.66728 0.00000 -269.93966 0.00000 DYNA PRESS> 0.00000 -632.39464 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 -400.60228 248.88979 -649.49206 301.43691 DYNA PROP> 22.07147 -397.73457 256.40937 2.86770 321.72460 DYNA INTERN> 82.11516 112.87342 0.00000 30.51622 32.75782 DYNA EXTERN> -158.58490 -478.20516 0.00000 -270.96462 0.00000 DYNA PRESS> 0.00000 -214.48307 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 -400.02414 246.79516 -646.81930 298.90005 DYNA PROP> 22.08170 -397.63023 254.34229 2.39391 41.70878 DYNA INTERN> 91.31637 108.15148 0.00000 31.62090 42.78263 DYNA EXTERN> -163.02692 -485.63244 0.00000 -272.03132 0.00000 DYNA PRESS> 0.00000 -27.80586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.02414 246.79516 -646.81930 298.90005 DYNA PROP> 22.08170 -397.92897 254.34229 2.09517 41.70878 DYNA INTERN> 91.31637 108.15148 0.00000 31.62090 42.78263 DYNA EXTERN> -163.02692 -485.63244 0.00000 -272.03132 0.00000 DYNA PRESS> 0.00000 -27.80586 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 -400.40216 246.87339 -647.27555 298.99480 DYNA PROP> 21.49276 -397.62500 254.16919 2.77716 305.01507 DYNA INTERN> 85.68461 105.55608 0.00000 43.05863 44.29029 DYNA EXTERN> -158.99018 -497.32268 0.00000 -269.55229 0.00000 DYNA PRESS> 0.00000 -203.34338 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 -399.82182 251.06128 -650.88311 304.06687 DYNA PROP> 22.49061 -397.61010 258.94271 2.21173 470.90765 DYNA INTERN> 83.75275 107.35149 0.00000 30.28533 34.44519 DYNA EXTERN> -152.34058 -485.29880 0.00000 -269.07849 0.00000 DYNA PRESS> 0.00000 -313.93844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.82182 251.06128 -650.88311 304.06687 DYNA PROP> 22.49061 -396.33596 258.94271 3.48587 470.90765 DYNA INTERN> 83.75275 107.35149 0.00000 30.28533 34.44519 DYNA EXTERN> -152.34058 -485.29880 0.00000 -269.07849 0.00000 DYNA PRESS> 0.00000 -313.93844 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 -400.53762 247.91805 -648.45567 300.26002 DYNA PROP> 21.84158 -397.68719 255.23521 2.85043 86.01427 DYNA INTERN> 80.57054 125.86270 0.00000 26.70342 33.31121 DYNA EXTERN> -166.25450 -477.83783 0.00000 -270.81122 0.00000 DYNA PRESS> 0.00000 -57.34285 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 -399.76198 246.43036 -646.19234 298.45824 DYNA PROP> 22.97605 -397.60046 254.50982 2.16152 234.14284 DYNA INTERN> 86.83072 117.43872 0.00000 28.48554 40.85280 DYNA EXTERN> -161.82558 -487.72753 0.00000 -270.24699 0.00000 DYNA PRESS> 0.00000 -156.09523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.17427 247.95225 -648.12652 300.30144 AVER PROP> 22.04193 -397.67205 255.46018 2.50221 259.98047 AVER INTERN> 85.03428 109.24668 0.00000 34.85730 36.94720 AVER EXTERN> -159.07709 -485.02236 0.00000 -270.11252 0.00000 AVER PRESS> 0.00000 -173.32031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 840.00000 0.40944 8.49377 8.74898 10.28702 FLUC PROP> 0.68298 0.08347 8.24750 0.44009 287.99566 FLUC INTERN> 6.31043 6.95819 0.00000 3.62958 3.92504 FLUC EXTERN> 6.87725 7.43529 0.00000 2.02544 0.00000 FLUC PRESS> 0.00000 191.99711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.06083278E-04 1.06083278E-04 E AT STEP 0 : -397.72515 -397.72515 CORR. COEFFICIENT : 0.36688704 0.36688704 VELOCITIES HAVE BEEN SCALED - 0.99042 OLD TEMPERATURE - 298.4582 NEW TEMPERATURE - 292.7682 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9482378 VELOCITY : 2.33157961E-15 -7.51866872E-15 -9.19144236E-04 ANGULAR MOMENTUM : -166.91524 104.14089 1.70438406E-10 KINETIC ENERGY : 1.48569665E-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> 420000 840.00000 -404.50179 241.69055 -646.19234 292.71773 DYNA PROP> 22.97605 -401.80972 249.76912 2.69207 233.63212 DYNA INTERN> 86.83072 117.43872 0.00000 28.48554 40.85280 DYNA EXTERN> -161.82558 -487.72753 0.00000 -270.24699 0.00000 DYNA PRESS> 0.00000 -155.75474 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 -405.50604 249.52646 -655.03251 302.20801 DYNA PROP> 20.83099 -402.36274 256.47346 3.14330 293.67449 DYNA INTERN> 79.12353 108.95788 0.00000 35.94892 30.97187 DYNA EXTERN> -141.57988 -496.41523 0.00000 -272.03959 0.00000 DYNA PRESS> 0.00000 -195.78299 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 -404.97127 254.60285 -659.57412 308.35615 DYNA PROP> 21.67882 -402.31461 261.88753 2.65667 381.57822 DYNA INTERN> 83.45375 106.06391 0.00000 30.50314 35.17423 DYNA EXTERN> -161.49397 -483.27812 0.00000 -269.99706 0.00000 DYNA PRESS> 0.00000 -254.38548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97127 254.60285 -659.57412 308.35615 DYNA PROP> 21.67882 -402.05402 261.88753 2.91725 381.57822 DYNA INTERN> 83.45375 106.06391 0.00000 30.50314 35.17423 DYNA EXTERN> -161.49397 -483.27812 0.00000 -269.99706 0.00000 DYNA PRESS> 0.00000 -254.38548 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 -405.14066 235.73621 -640.87686 285.50627 DYNA PROP> 21.49261 -402.26926 242.79978 2.87140 4.93379 DYNA INTERN> 83.98999 115.74836 0.00000 41.52765 33.64617 DYNA EXTERN> -158.71877 -488.08516 0.00000 -268.98512 0.00000 DYNA PRESS> 0.00000 -3.28919 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 -403.99652 237.53586 -641.53238 287.68588 DYNA PROP> 23.20810 -402.26747 245.72972 1.72905 2.13102 DYNA INTERN> 94.58068 116.43385 0.00000 32.06285 33.73786 DYNA EXTERN> -165.25646 -486.10216 0.00000 -266.98899 0.00000 DYNA PRESS> 0.00000 -1.42068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.99652 237.53586 -641.53238 287.68588 DYNA PROP> 23.20810 -401.86211 245.72972 2.13441 2.13102 DYNA INTERN> 94.58068 116.43385 0.00000 32.06285 33.73786 DYNA EXTERN> -165.25646 -486.10216 0.00000 -266.98899 0.00000 DYNA PRESS> 0.00000 -1.42068 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 -404.68854 254.36811 -659.05665 308.07185 DYNA PROP> 21.81680 -402.31820 261.91671 2.37034 103.13010 DYNA INTERN> 81.30428 107.09817 0.00000 31.95020 31.92999 DYNA EXTERN> -163.80556 -478.58704 0.00000 -268.94670 0.00000 DYNA PRESS> 0.00000 -68.75340 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 -405.08568 264.46041 -669.54610 320.29491 DYNA PROP> 21.42085 -402.38163 271.78570 2.70405 203.61267 DYNA INTERN> 82.79772 90.43668 0.00000 43.76939 29.37136 DYNA EXTERN> -162.33909 -484.54862 0.00000 -269.03354 0.00000 DYNA PRESS> 0.00000 -135.74178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08568 264.46041 -669.54610 320.29491 DYNA PROP> 21.42085 -404.20053 271.78570 0.88516 203.61267 DYNA INTERN> 82.79772 90.43668 0.00000 43.76939 29.37136 DYNA EXTERN> -162.33909 -484.54862 0.00000 -269.03354 0.00000 DYNA PRESS> 0.00000 -135.74178 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 -404.23961 235.23476 -639.47437 284.89896 DYNA PROP> 23.21461 -402.50122 243.33762 1.73839 455.53034 DYNA INTERN> 92.79919 113.90267 0.00000 26.50409 38.52887 DYNA EXTERN> -156.62133 -486.56860 0.00000 -268.01926 0.00000 DYNA PRESS> 0.00000 -303.68690 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 -405.23781 251.22999 -656.46780 304.27120 DYNA PROP> 20.90796 -402.34413 258.21858 2.89367 436.55263 DYNA INTERN> 87.19666 121.87422 0.00000 30.14886 30.59962 DYNA EXTERN> -164.30609 -490.51522 0.00000 -271.46584 0.00000 DYNA PRESS> 0.00000 -291.03509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.23781 251.22999 -656.46780 304.27120 DYNA PROP> 20.90796 -400.91104 258.21858 4.32676 436.55263 DYNA INTERN> 87.19666 121.87422 0.00000 30.14886 30.59962 DYNA EXTERN> -164.30609 -490.51522 0.00000 -271.46584 0.00000 DYNA PRESS> 0.00000 -291.03509 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 -404.80494 245.50499 -650.30993 297.33750 DYNA PROP> 21.68122 -402.30623 252.62958 2.49871 216.24926 DYNA INTERN> 81.30955 108.68589 0.00000 34.73535 34.30842 DYNA EXTERN> -150.78398 -487.52484 0.00000 -271.04032 0.00000 DYNA PRESS> 0.00000 -144.16617 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 -405.30855 248.64574 -653.95429 301.14134 DYNA PROP> 20.92862 -402.30513 255.40042 3.00342 176.35851 DYNA INTERN> 77.87898 108.90576 0.00000 37.70595 38.26291 DYNA EXTERN> -160.23471 -485.23633 0.00000 -271.23685 0.00000 DYNA PRESS> 0.00000 -117.57234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.81141 245.26242 -650.07383 297.04372 AVER PROP> 21.84775 -402.33877 252.67792 2.47264 257.23480 AVER INTERN> 86.75035 109.60937 0.00000 33.71495 35.11224 AVER EXTERN> -158.38436 -486.86548 0.00000 -270.01090 0.00000 AVER PRESS> 0.00000 -171.48986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 842.00000 0.42693 8.76824 9.04057 10.61945 FLUC PROP> 0.69530 0.09320 8.50458 0.45935 248.45958 FLUC INTERN> 6.82032 6.55802 0.00000 4.42503 3.95218 FLUC EXTERN> 6.67697 6.68928 0.00000 1.95151 0.00000 FLUC PRESS> 0.00000 165.63972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.20504302E-05 3.20504302E-05 E AT STEP 0 : -402.35481 -402.35481 CORR. COEFFICIENT : 9.92683115E-02 9.92683115E-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> 421000 842.00000 -405.30855 248.64574 -653.95429 301.14134 DYNA PROP> 20.92862 -403.45797 255.40042 1.85058 176.35851 DYNA INTERN> 77.87898 108.90576 0.00000 37.70595 38.26291 DYNA EXTERN> -160.23471 -485.23633 0.00000 -271.23685 0.00000 DYNA PRESS> 0.00000 -117.57234 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 -404.96238 247.56875 -652.53114 299.83698 DYNA PROP> 21.57551 -402.45123 254.69640 2.51115 89.02471 DYNA INTERN> 86.15466 109.11802 0.00000 35.65190 36.73772 DYNA EXTERN> -153.40101 -492.53084 0.00000 -274.26159 0.00000 DYNA PRESS> 0.00000 -59.34981 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 -406.12297 261.99125 -668.11422 317.30444 DYNA PROP> 20.31581 -402.44540 268.10214 3.67757 263.06023 DYNA INTERN> 77.58570 104.07065 0.00000 36.28412 32.34095 DYNA EXTERN> -159.55109 -486.20045 0.00000 -272.64410 0.00000 DYNA PRESS> 0.00000 -175.37348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.12297 261.99125 -668.11422 317.30444 DYNA PROP> 20.31581 -403.02912 268.10214 3.09385 263.06023 DYNA INTERN> 77.58570 104.07065 0.00000 36.28412 32.34095 DYNA EXTERN> -159.55109 -486.20045 0.00000 -272.64410 0.00000 DYNA PRESS> 0.00000 -175.37348 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 -404.81474 256.53844 -661.35317 310.70039 DYNA PROP> 21.79637 -402.47468 263.79510 2.34006 169.18839 DYNA INTERN> 82.09905 117.10509 0.00000 36.22859 31.22496 DYNA EXTERN> -168.53415 -491.88089 0.00000 -267.59583 0.00000 DYNA PRESS> 0.00000 -112.79226 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 -405.05181 238.50178 -643.55358 288.85572 DYNA PROP> 21.47010 -402.52453 245.69262 2.52728 640.53686 DYNA INTERN> 84.33887 117.52880 0.00000 36.71043 37.39410 DYNA EXTERN> -166.73260 -480.39336 0.00000 -272.39982 0.00000 DYNA PRESS> 0.00000 -427.02458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.05181 238.50178 -643.55358 288.85572 DYNA PROP> 21.47010 -405.27219 245.69262 -0.22038 640.53686 DYNA INTERN> 84.33887 117.52880 0.00000 36.71043 37.39410 DYNA EXTERN> -166.73260 -480.39336 0.00000 -272.39982 0.00000 DYNA PRESS> 0.00000 -427.02458 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 -405.11965 244.97564 -650.09529 296.69639 DYNA PROP> 21.48924 -402.48211 252.12779 2.63754 186.82007 DYNA INTERN> 87.08299 100.26511 0.00000 39.51201 37.84192 DYNA EXTERN> -164.00126 -480.01513 0.00000 -270.78094 0.00000 DYNA PRESS> 0.00000 -124.54671 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 -405.08282 244.27164 -649.35446 295.84376 DYNA PROP> 21.32439 -402.64607 251.51878 2.43675 32.48392 DYNA INTERN> 79.86717 116.45847 0.00000 39.29714 35.25014 DYNA EXTERN> -159.05560 -492.53522 0.00000 -268.63656 0.00000 DYNA PRESS> 0.00000 -21.65595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08282 244.27164 -649.35446 295.84376 DYNA PROP> 21.32439 -405.01521 251.51878 0.06761 32.48392 DYNA INTERN> 79.86717 116.45847 0.00000 39.29714 35.25014 DYNA EXTERN> -159.05560 -492.53522 0.00000 -268.63656 0.00000 DYNA PRESS> 0.00000 -21.65595 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 -404.71025 231.43621 -636.14647 280.29843 DYNA PROP> 21.94506 -402.33962 238.92554 2.37064 235.90431 DYNA INTERN> 87.82888 108.07668 0.00000 42.63129 38.33489 DYNA EXTERN> -154.00553 -489.22223 0.00000 -269.79044 0.00000 DYNA PRESS> 0.00000 -157.26954 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 -405.58642 246.04873 -651.63516 297.99604 DYNA PROP> 21.24027 -402.34340 252.77981 3.24302 650.31285 DYNA INTERN> 84.64993 110.06560 0.00000 44.00085 33.03687 DYNA EXTERN> -174.00304 -478.93804 0.00000 -270.44733 0.00000 DYNA PRESS> 0.00000 -433.54190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58642 246.04873 -651.63516 297.99604 DYNA PROP> 21.24027 -403.89886 252.77981 1.68756 650.31285 DYNA INTERN> 84.64993 110.06560 0.00000 44.00085 33.03687 DYNA EXTERN> -174.00304 -478.93804 0.00000 -270.44733 0.00000 DYNA PRESS> 0.00000 -433.54190 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 -404.79849 248.13835 -652.93684 300.52683 DYNA PROP> 21.94517 -402.27065 255.39443 2.52784 117.91363 DYNA INTERN> 86.36511 95.99982 0.00000 41.24979 40.66807 DYNA EXTERN> -160.98175 -492.39926 0.00000 -263.83862 0.00000 DYNA PRESS> 0.00000 -78.60909 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 -405.40163 257.97211 -663.37374 312.43675 DYNA PROP> 20.36169 -402.19573 264.51947 3.20590 -39.47077 DYNA INTERN> 77.90538 111.33958 0.00000 34.21874 29.24295 DYNA EXTERN> -159.63390 -490.05371 0.00000 -266.39278 0.00000 DYNA PRESS> 0.00000 26.31385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.88849 245.65151 -650.54000 297.51495 AVER PROP> 21.80268 -402.45129 252.96257 2.43720 252.81853 AVER INTERN> 86.28641 108.90779 0.00000 37.46823 35.50389 AVER EXTERN> -161.46887 -487.00003 0.00000 -270.23741 0.00000 AVER PRESS> 0.00000 -168.54569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 844.00000 0.38248 8.25787 8.48991 10.00132 FLUC PROP> 0.59654 0.12375 8.02651 0.39822 252.90152 FLUC INTERN> 6.15462 6.55462 0.00000 4.84265 4.14073 FLUC EXTERN> 6.57734 5.95842 0.00000 2.87422 0.00000 FLUC PRESS> 0.00000 168.60102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.23854502E-04 2.23854502E-04 E AT STEP 0 : -402.56333 -402.56333 CORR. COEFFICIENT : 0.52217636 0.52217636 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.40163 257.97211 -663.37374 312.43675 DYNA PROP> 20.36169 -403.38635 264.51947 2.01528 -39.47077 DYNA INTERN> 77.90538 111.33958 0.00000 34.21874 29.24295 DYNA EXTERN> -159.63390 -490.05371 0.00000 -266.39278 0.00000 DYNA PRESS> 0.00000 26.31385 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 -404.86240 241.51823 -646.38063 292.50903 DYNA PROP> 21.68400 -402.38086 248.61973 2.48154 405.55017 DYNA INTERN> 86.43052 107.25910 0.00000 33.63861 35.57026 DYNA EXTERN> -157.07095 -481.86500 0.00000 -270.34316 0.00000 DYNA PRESS> 0.00000 -270.36678 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 -405.15800 244.25067 -649.40867 295.81836 DYNA PROP> 21.90718 -402.45354 251.40493 2.70446 263.53699 DYNA INTERN> 87.90630 108.37880 0.00000 34.17566 34.45845 DYNA EXTERN> -159.97383 -485.42123 0.00000 -268.93281 0.00000 DYNA PRESS> 0.00000 -175.69133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.15800 244.25067 -649.40867 295.81836 DYNA PROP> 21.90718 -402.93578 251.40493 2.22222 263.53699 DYNA INTERN> 87.90630 108.37880 0.00000 34.17566 34.45845 DYNA EXTERN> -159.97383 -485.42123 0.00000 -268.93281 0.00000 DYNA PRESS> 0.00000 -175.69133 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 -405.51330 249.91006 -655.42336 302.67259 DYNA PROP> 20.77247 -402.46154 256.82331 3.05176 268.11730 DYNA INTERN> 82.75121 102.37875 0.00000 36.98911 38.65309 DYNA EXTERN> -163.65163 -482.21909 0.00000 -270.32480 0.00000 DYNA PRESS> 0.00000 -178.74487 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 -404.65970 231.38995 -636.04965 280.24241 DYNA PROP> 22.56044 -402.63557 239.25150 2.02413 473.71879 DYNA INTERN> 90.94196 111.99680 0.00000 35.77969 39.50531 DYNA EXTERN> -154.82622 -486.52532 0.00000 -272.92187 0.00000 DYNA PRESS> 0.00000 -315.81252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.65970 231.38995 -636.04965 280.24241 DYNA PROP> 22.56044 -401.90053 239.25150 2.75917 473.71879 DYNA INTERN> 90.94196 111.99680 0.00000 35.77969 39.50531 DYNA EXTERN> -154.82622 -486.52532 0.00000 -272.92187 0.00000 DYNA PRESS> 0.00000 -315.81252 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 -405.61531 251.46375 -657.07906 304.55431 DYNA PROP> 21.02626 -402.35112 258.43827 3.26419 315.27694 DYNA INTERN> 72.27545 126.26739 0.00000 39.34958 29.55391 DYNA EXTERN> -162.08086 -491.56049 0.00000 -270.88405 0.00000 DYNA PRESS> 0.00000 -210.18462 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 -405.31762 241.67428 -646.99190 292.69802 DYNA PROP> 21.97777 -402.48824 248.86053 2.82938 533.25707 DYNA INTERN> 88.91925 111.20298 0.00000 42.94903 33.00806 DYNA EXTERN> -159.57764 -495.10983 0.00000 -268.38374 0.00000 DYNA PRESS> 0.00000 -355.50471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.31762 241.67428 -646.99190 292.69802 DYNA PROP> 21.97777 -402.92035 248.86053 2.39727 533.25707 DYNA INTERN> 88.91925 111.20298 0.00000 42.94903 33.00806 DYNA EXTERN> -159.57764 -495.10983 0.00000 -268.38374 0.00000 DYNA PRESS> 0.00000 -355.50471 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 -405.10646 248.50918 -653.61564 300.97595 DYNA PROP> 22.29167 -402.32703 255.89239 2.77943 287.51712 DYNA INTERN> 89.07504 101.64616 0.00000 41.49384 41.80226 DYNA EXTERN> -176.07907 -480.12715 0.00000 -271.42671 0.00000 DYNA PRESS> 0.00000 -191.67808 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 -404.75135 248.88497 -653.63633 301.43109 DYNA PROP> 21.43599 -402.23926 256.26338 2.51210 23.55756 DYNA INTERN> 88.59840 108.42636 0.00000 33.83414 37.62895 DYNA EXTERN> -173.56577 -481.46184 0.00000 -267.09657 0.00000 DYNA PRESS> 0.00000 -15.70504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.75135 248.88497 -653.63633 301.43109 DYNA PROP> 21.43599 -402.74615 256.26338 2.00520 23.55756 DYNA INTERN> 88.59840 108.42636 0.00000 33.83414 37.62895 DYNA EXTERN> -173.56577 -481.46184 0.00000 -267.09657 0.00000 DYNA PRESS> 0.00000 -15.70504 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 -404.36595 233.28800 -637.65395 282.54118 DYNA PROP> 22.63449 -402.40069 241.15246 1.96526 26.14917 DYNA INTERN> 98.25711 107.92475 0.00000 31.45889 36.16447 DYNA EXTERN> -163.02214 -479.86214 0.00000 -268.57487 0.00000 DYNA PRESS> 0.00000 -17.43278 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 -403.81262 224.86581 -628.67843 272.34084 DYNA PROP> 23.37311 -402.48878 233.40799 1.32384 324.54009 DYNA INTERN> 99.38000 109.85584 0.00000 41.63578 38.17677 DYNA EXTERN> -170.54174 -475.95234 0.00000 -271.23274 0.00000 DYNA PRESS> 0.00000 -216.36006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.88170 245.18916 -650.07086 296.95499 AVER PROP> 21.87481 -402.40132 252.63402 2.48038 251.38066 AVER INTERN> 85.57221 108.99767 0.00000 35.49949 36.58195 AVER EXTERN> -161.50451 -485.72640 0.00000 -269.49126 0.00000 AVER PRESS> 0.00000 -167.58711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 846.00000 0.42974 8.32608 8.59617 10.08394 FLUC PROP> 0.67345 0.10732 8.08009 0.45577 253.21919 FLUC INTERN> 6.48615 6.78815 0.00000 3.95373 4.10781 FLUC EXTERN> 5.87254 5.59700 0.00000 1.96953 0.00000 FLUC PRESS> 0.00000 168.81279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.78971472E-05 3.78971472E-05 E AT STEP 0 : -402.42029 -402.42029 CORR. COEFFICIENT : 0.10194131 0.10194131 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.81262 224.86581 -628.67843 272.34084 DYNA PROP> 23.37311 -401.26822 233.40799 2.54440 324.54009 DYNA INTERN> 99.38000 109.85584 0.00000 41.63578 38.17677 DYNA EXTERN> -170.54174 -475.95234 0.00000 -271.23274 0.00000 DYNA PRESS> 0.00000 -216.36006 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 -405.20894 257.68864 -662.89758 312.09343 DYNA PROP> 20.72769 -402.30986 264.66970 2.89909 -198.90973 DYNA INTERN> 71.59756 98.23534 0.00000 38.80001 38.61889 DYNA EXTERN> -152.28823 -489.16640 0.00000 -268.69474 0.00000 DYNA PRESS> 0.00000 132.60649 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 -405.09841 252.87220 -657.97061 306.26012 DYNA PROP> 21.70966 -402.46113 260.36595 2.63728 237.24676 DYNA INTERN> 77.35321 103.41432 0.00000 33.18659 40.98485 DYNA EXTERN> -152.60850 -487.25423 0.00000 -273.04684 0.00000 DYNA PRESS> 0.00000 -158.16451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.09841 252.87220 -657.97061 306.26012 DYNA PROP> 21.70966 -401.02131 260.36595 4.07709 237.24676 DYNA INTERN> 77.35321 103.41432 0.00000 33.18659 40.98485 DYNA EXTERN> -152.60850 -487.25423 0.00000 -273.04684 0.00000 DYNA PRESS> 0.00000 -158.16451 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 -404.52792 233.28695 -637.81487 282.53991 DYNA PROP> 22.69138 -402.49737 241.11370 2.03056 -106.24018 DYNA INTERN> 93.12600 99.73754 0.00000 39.62364 41.72316 DYNA EXTERN> -164.63070 -475.86545 0.00000 -271.52906 0.00000 DYNA PRESS> 0.00000 70.82679 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 -404.46373 245.09220 -649.55593 296.83756 DYNA PROP> 22.29160 -402.40071 252.86552 2.06302 337.23571 DYNA INTERN> 85.31646 108.30276 0.00000 37.64774 45.35409 DYNA EXTERN> -158.44233 -496.96260 0.00000 -270.77205 0.00000 DYNA PRESS> 0.00000 -224.82381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46373 245.09220 -649.55593 296.83756 DYNA PROP> 22.29160 -401.19111 252.86552 3.27262 337.23571 DYNA INTERN> 85.31646 108.30276 0.00000 37.64774 45.35409 DYNA EXTERN> -158.44233 -496.96260 0.00000 -270.77205 0.00000 DYNA PRESS> 0.00000 -224.82381 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 -404.27951 254.35698 -658.63649 308.05838 DYNA PROP> 21.77580 -402.45352 262.37912 1.82599 186.17826 DYNA INTERN> 77.73653 112.35641 0.00000 36.48633 38.22367 DYNA EXTERN> -162.78490 -492.25969 0.00000 -268.39483 0.00000 DYNA PRESS> 0.00000 -124.11884 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 -405.11269 245.07273 -650.18542 296.81397 DYNA PROP> 20.99255 -402.17458 252.15095 2.93812 241.94900 DYNA INTERN> 79.19250 97.90298 0.00000 46.07712 36.00103 DYNA EXTERN> -156.48013 -486.46466 0.00000 -266.41424 0.00000 DYNA PRESS> 0.00000 -161.29934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.11269 245.07273 -650.18542 296.81397 DYNA PROP> 20.99255 -400.95284 252.15095 4.15985 241.94900 DYNA INTERN> 79.19250 97.90298 0.00000 46.07712 36.00103 DYNA EXTERN> -156.48013 -486.46466 0.00000 -266.41424 0.00000 DYNA PRESS> 0.00000 -161.29934 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 -404.87037 245.59558 -650.46595 297.44722 DYNA PROP> 22.39822 -402.35546 253.10310 2.51491 819.60225 DYNA INTERN> 95.99889 96.38356 0.00000 42.75555 38.12211 DYNA EXTERN> -168.82000 -484.15703 0.00000 -270.74903 0.00000 DYNA PRESS> 0.00000 -546.40150 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 -405.47867 268.35001 -673.82868 325.00570 DYNA PROP> 20.49939 -402.20653 274.96909 3.27214 171.04474 DYNA INTERN> 73.52806 104.71757 0.00000 29.42570 44.67943 DYNA EXTERN> -171.34268 -483.37487 0.00000 -271.46189 0.00000 DYNA PRESS> 0.00000 -114.02982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.47867 268.35001 -673.82868 325.00570 DYNA PROP> 20.49939 -404.63547 274.96909 0.84320 171.04474 DYNA INTERN> 73.52806 104.71757 0.00000 29.42570 44.67943 DYNA EXTERN> -171.34268 -483.37487 0.00000 -271.46189 0.00000 DYNA PRESS> 0.00000 -114.02982 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 -405.09411 250.91891 -656.01303 303.89444 DYNA PROP> 21.27731 -402.39235 258.09737 2.70176 -125.80107 DYNA INTERN> 77.82975 108.55134 0.00000 32.30666 38.32152 DYNA EXTERN> -154.64062 -489.62089 0.00000 -268.76079 0.00000 DYNA PRESS> 0.00000 83.86738 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 -404.81010 239.74388 -644.55399 290.36007 DYNA PROP> 21.81459 -402.39502 247.04156 2.41509 -112.26468 DYNA INTERN> 88.45236 105.84159 0.00000 35.60581 38.50105 DYNA EXTERN> -158.11857 -479.89461 0.00000 -274.94162 0.00000 DYNA PRESS> 0.00000 74.84312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.83926 246.41883 -651.25810 298.44428 AVER PROP> 21.93977 -402.34847 253.88791 2.49079 248.62340 AVER INTERN> 85.79281 103.22667 0.00000 36.81822 40.15371 AVER EXTERN> -159.56875 -487.10454 0.00000 -270.57622 0.00000 AVER PRESS> 0.00000 -165.74893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 848.00000 0.45351 9.11225 9.40260 11.03609 FLUC PROP> 0.72103 0.10092 8.81719 0.48645 278.11564 FLUC INTERN> 6.91323 7.10356 0.00000 4.39918 4.14742 FLUC EXTERN> 6.38928 5.62077 0.00000 2.35279 0.00000 FLUC PRESS> 0.00000 185.41043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32326344E-04 1.32326344E-04 E AT STEP 0 : -402.41470 -402.41470 CORR. COEFFICIENT : 0.37850664 0.37850664 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81010 239.74388 -644.55399 290.36007 DYNA PROP> 21.81459 -401.62139 247.04156 3.18871 -112.26468 DYNA INTERN> 88.45236 105.84159 0.00000 35.60581 38.50105 DYNA EXTERN> -158.11857 -479.89461 0.00000 -274.94162 0.00000 DYNA PRESS> 0.00000 74.84312 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 -405.06568 251.49669 -656.56237 304.59420 DYNA PROP> 21.83892 -402.29309 258.78762 2.77258 319.95097 DYNA INTERN> 91.46851 104.77477 0.00000 30.72554 38.94851 DYNA EXTERN> -161.47562 -491.33788 0.00000 -269.66619 0.00000 DYNA PRESS> 0.00000 -213.30064 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 -404.83927 255.60788 -660.44716 309.57338 DYNA PROP> 21.76785 -402.19098 262.99364 2.64829 127.31147 DYNA INTERN> 79.27778 109.05229 0.00000 24.48894 36.49545 DYNA EXTERN> -152.05045 -488.63356 0.00000 -269.07760 0.00000 DYNA PRESS> 0.00000 -84.87431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83927 255.60788 -660.44716 309.57338 DYNA PROP> 21.76785 -401.72686 262.99364 3.11241 127.31147 DYNA INTERN> 79.27778 109.05229 0.00000 24.48894 36.49545 DYNA EXTERN> -152.05045 -488.63356 0.00000 -269.07760 0.00000 DYNA PRESS> 0.00000 -84.87431 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 -404.50137 257.42472 -661.92609 311.77379 DYNA PROP> 21.40449 -402.14469 264.90540 2.35668 152.13455 DYNA INTERN> 80.22391 110.76195 0.00000 31.29083 40.57217 DYNA EXTERN> -161.69909 -496.72545 0.00000 -266.35041 0.00000 DYNA PRESS> 0.00000 -101.42303 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 -404.83838 256.65398 -661.49236 310.84034 DYNA PROP> 20.53625 -402.26867 263.61179 2.56971 -145.39462 DYNA INTERN> 73.25389 110.08079 0.00000 34.72598 37.21223 DYNA EXTERN> -161.96042 -486.17093 0.00000 -268.63390 0.00000 DYNA PRESS> 0.00000 96.92975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98936 OLD TEMPERATURE - 310.8403 NEW TEMPERATURE - 304.2597 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3630694 VELOCITY : -9.96293839E-15 -1.71671482E-14 -8.81746731E-03 ANGULAR MOMENTUM : 268.10274 231.51078 2.92693972E-10 KINETIC ENERGY : 0.13672582 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.50092 250.99143 -661.49236 303.98227 DYNA PROP> 20.53625 -408.18524 257.94789 2.31569 -146.04999 DYNA INTERN> 73.25389 110.08079 0.00000 34.72598 37.21223 DYNA EXTERN> -161.96042 -486.17093 0.00000 -268.63390 0.00000 DYNA PRESS> 0.00000 97.36666 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 -410.08114 233.80031 -643.88145 283.16165 DYNA PROP> 22.42644 -408.07496 241.38090 2.00618 145.52451 DYNA INTERN> 93.96832 100.95924 0.00000 30.01148 40.53375 DYNA EXTERN> -155.89420 -484.79489 0.00000 -268.66515 0.00000 DYNA PRESS> 0.00000 -97.01634 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 -410.58609 239.74113 -650.32722 290.35673 DYNA PROP> 22.10009 -408.11288 247.00618 2.47321 447.63041 DYNA INTERN> 85.68527 106.81100 0.00000 34.49466 46.34677 DYNA EXTERN> -173.93903 -475.47152 0.00000 -274.25436 0.00000 DYNA PRESS> 0.00000 -298.42028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58609 239.74113 -650.32722 290.35673 DYNA PROP> 22.10009 -407.05472 247.00618 3.53137 447.63041 DYNA INTERN> 85.68527 106.81100 0.00000 34.49466 46.34677 DYNA EXTERN> -173.93903 -475.47152 0.00000 -274.25436 0.00000 DYNA PRESS> 0.00000 -298.42028 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 -410.15498 246.92641 -657.08140 299.05902 DYNA PROP> 21.05462 -408.03712 254.30712 2.11787 58.36791 DYNA INTERN> 76.45229 113.34810 0.00000 37.84428 30.07633 DYNA EXTERN> -161.98252 -484.27837 0.00000 -268.54149 0.00000 DYNA PRESS> 0.00000 -38.91194 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 -410.65498 247.08153 -657.73651 299.24689 DYNA PROP> 21.20321 -407.75034 253.95005 2.90463 567.77014 DYNA INTERN> 82.64930 103.62279 0.00000 33.64123 36.40015 DYNA EXTERN> -158.00526 -489.71266 0.00000 -266.33206 0.00000 DYNA PRESS> 0.00000 -378.51343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.65498 247.08153 -657.73651 299.24689 DYNA PROP> 21.20321 -406.51092 253.95005 4.14405 567.77014 DYNA INTERN> 82.64930 103.62279 0.00000 33.64123 36.40015 DYNA EXTERN> -158.00526 -489.71266 0.00000 -266.33206 0.00000 DYNA PRESS> 0.00000 -378.51343 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 -410.43463 242.77373 -653.20836 294.02960 DYNA PROP> 21.82474 -407.96514 249.92612 2.46949 252.66987 DYNA INTERN> 96.03077 111.17848 0.00000 37.48756 31.45821 DYNA EXTERN> -176.50887 -481.96624 0.00000 -270.88827 0.00000 DYNA PRESS> 0.00000 -168.44658 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 -410.14679 242.12335 -652.27014 293.24190 DYNA PROP> 21.47631 -408.14305 249.75493 2.00374 262.96719 DYNA INTERN> 79.07123 124.63764 0.00000 36.15692 38.19537 DYNA EXTERN> -167.60738 -494.46605 0.00000 -268.25787 0.00000 DYNA PRESS> 0.00000 -175.31146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.13554 246.43148 -654.56703 298.45960 AVER PROP> 21.77901 -405.69906 253.74275 2.43648 254.17097 AVER INTERN> 85.61484 107.16870 0.00000 32.66745 37.40007 AVER EXTERN> -161.39764 -487.04499 0.00000 -268.97546 0.00000 AVER PRESS> 0.00000 -169.44731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 850.00000 2.80042 9.04056 9.01461 10.94926 FLUC PROP> 0.64018 2.81458 8.85691 0.39940 241.46501 FLUC INTERN> 6.66348 6.46157 0.00000 3.91375 3.94161 FLUC EXTERN> 7.83040 6.46583 0.00000 2.18125 0.00000 FLUC PRESS> 0.00000 160.97668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.17552446E-03 -8.17552446E-03 E AT STEP 0 : -401.60721 -401.60721 CORR. COEFFICIENT : -0.83851496 -0.83851496 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.14679 242.12335 -652.27014 293.24190 DYNA PROP> 21.47631 -408.03036 249.75493 2.11643 262.96719 DYNA INTERN> 79.07123 124.63764 0.00000 36.15692 38.19537 DYNA EXTERN> -167.60738 -494.46605 0.00000 -268.25787 0.00000 DYNA PRESS> 0.00000 -175.31146 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 -409.70786 231.93241 -641.64027 280.89939 DYNA PROP> 23.32114 -408.17101 240.21446 1.53685 -75.45284 DYNA INTERN> 98.57030 119.47101 0.00000 28.05309 36.18441 DYNA EXTERN> -160.66331 -495.60000 0.00000 -267.65576 0.00000 DYNA PRESS> 0.00000 50.30189 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 -410.70956 249.27123 -659.98079 301.89889 DYNA PROP> 21.42375 -407.92954 256.29743 2.78003 385.69250 DYNA INTERN> 75.44783 112.82568 0.00000 41.48617 36.73524 DYNA EXTERN> -156.25130 -500.00101 0.00000 -270.22341 0.00000 DYNA PRESS> 0.00000 -257.12833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.70956 249.27123 -659.98079 301.89889 DYNA PROP> 21.42375 -408.16294 256.29743 2.54662 385.69250 DYNA INTERN> 75.44783 112.82568 0.00000 41.48617 36.73524 DYNA EXTERN> -156.25130 -500.00101 0.00000 -270.22341 0.00000 DYNA PRESS> 0.00000 -257.12833 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 -411.08529 246.53974 -657.62503 298.59071 DYNA PROP> 21.58011 -408.04610 253.63466 3.03918 -111.76043 DYNA INTERN> 82.55954 99.95872 0.00000 28.95723 36.99580 DYNA EXTERN> -143.15249 -494.95644 0.00000 -267.98739 0.00000 DYNA PRESS> 0.00000 74.50695 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 -411.07993 251.50618 -662.58611 304.60570 DYNA PROP> 21.33436 -407.96192 258.52681 3.11801 -12.66008 DYNA INTERN> 77.86552 103.31548 0.00000 35.36705 34.84779 DYNA EXTERN> -161.94741 -480.72447 0.00000 -271.31008 0.00000 DYNA PRESS> 0.00000 8.44005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.07993 251.50618 -662.58611 304.60570 DYNA PROP> 21.33436 -409.81291 258.52681 1.26702 -12.66008 DYNA INTERN> 77.86552 103.31548 0.00000 35.36705 34.84779 DYNA EXTERN> -161.94741 -480.72447 0.00000 -271.31008 0.00000 DYNA PRESS> 0.00000 8.44005 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 -410.73439 239.14300 -649.87739 289.63232 DYNA PROP> 21.84136 -407.93780 246.45588 2.79659 827.38973 DYNA INTERN> 94.78569 95.32989 0.00000 42.41180 38.36815 DYNA EXTERN> -164.96603 -485.60439 0.00000 -270.20250 0.00000 DYNA PRESS> 0.00000 -551.59316 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 -410.29605 249.24988 -659.54593 301.87304 DYNA PROP> 21.75075 -407.85037 256.61178 2.44568 334.14219 DYNA INTERN> 88.10793 106.90480 0.00000 34.68236 28.45271 DYNA EXTERN> -161.29853 -487.33033 0.00000 -269.06488 0.00000 DYNA PRESS> 0.00000 -222.76146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29605 249.24988 -659.54593 301.87304 DYNA PROP> 21.75075 -407.31755 256.61178 2.97850 334.14219 DYNA INTERN> 88.10793 106.90480 0.00000 34.68236 28.45271 DYNA EXTERN> -161.29853 -487.33033 0.00000 -269.06488 0.00000 DYNA PRESS> 0.00000 -222.76146 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 -410.86804 252.97382 -663.84186 306.38320 DYNA PROP> 20.82404 -407.75477 259.62604 3.11327 66.03394 DYNA INTERN> 78.66503 96.72921 0.00000 37.62311 26.36651 DYNA EXTERN> -153.63766 -478.48192 0.00000 -271.10615 0.00000 DYNA PRESS> 0.00000 -44.02263 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 -410.45144 231.18953 -641.64097 279.99967 DYNA PROP> 21.21463 -407.79342 238.16058 2.65802 187.10433 DYNA INTERN> 79.33892 110.64252 0.00000 43.81777 39.77807 DYNA EXTERN> -156.11792 -489.61035 0.00000 -269.48998 0.00000 DYNA PRESS> 0.00000 -124.73622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45144 231.18953 -641.64097 279.99967 DYNA PROP> 21.21463 -406.73526 238.16058 3.71617 187.10433 DYNA INTERN> 79.33892 110.64252 0.00000 43.81777 39.77807 DYNA EXTERN> -156.11792 -489.61035 0.00000 -269.48998 0.00000 DYNA PRESS> 0.00000 -124.73622 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 -410.27480 237.29547 -647.57026 287.39473 DYNA PROP> 21.25565 -407.82623 244.64702 2.44856 123.98452 DYNA INTERN> 86.25379 103.44954 0.00000 37.92096 41.83781 DYNA EXTERN> -164.96093 -481.68039 0.00000 -270.39105 0.00000 DYNA PRESS> 0.00000 -82.65635 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 -410.32981 257.97404 -668.30385 312.43909 DYNA PROP> 21.76000 -407.72733 265.32952 2.60247 458.10032 DYNA INTERN> 81.16750 100.03280 0.00000 37.27448 34.45593 DYNA EXTERN> -168.64486 -485.58666 0.00000 -267.00305 0.00000 DYNA PRESS> 0.00000 -305.40021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.39124 243.87287 -654.26411 295.36079 AVER PROP> 21.74412 -407.92965 251.25308 2.46159 261.61937 AVER INTERN> 83.67839 107.22705 0.00000 33.98506 35.85776 AVER EXTERN> -159.98062 -485.70500 0.00000 -269.32675 0.00000 AVER PRESS> 0.00000 -174.41291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 852.00000 0.37305 8.77626 9.01352 10.62916 FLUC PROP> 0.60284 0.11016 8.59420 0.38707 270.73581 FLUC INTERN> 6.31620 7.54997 0.00000 4.85000 4.47630 FLUC EXTERN> 6.71698 6.85146 0.00000 1.54947 0.00000 FLUC PRESS> 0.00000 180.49054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79075856E-04 2.79075856E-04 E AT STEP 0 : -408.06933 -408.06933 CORR. COEFFICIENT : 0.73131589 0.73131589 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.32981 257.97404 -668.30385 312.43909 DYNA PROP> 21.76000 -404.21613 265.32952 6.11368 458.10032 DYNA INTERN> 81.16750 100.03280 0.00000 37.27448 34.45593 DYNA EXTERN> -168.64486 -485.58666 0.00000 -267.00305 0.00000 DYNA PRESS> 0.00000 -305.40021 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 -410.29065 234.66150 -644.95216 284.20467 DYNA PROP> 21.89063 -407.85238 242.02327 2.43827 497.89474 DYNA INTERN> 83.09454 122.52702 0.00000 30.79132 34.52841 DYNA EXTERN> -161.96786 -486.83458 0.00000 -267.09100 0.00000 DYNA PRESS> 0.00000 -331.92983 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 -409.85209 236.81130 -646.66339 286.80835 DYNA PROP> 22.06476 -407.94691 244.67336 1.90518 90.14418 DYNA INTERN> 75.01188 123.45611 0.00000 33.80660 39.29549 DYNA EXTERN> -162.86152 -490.16903 0.00000 -265.20293 0.00000 DYNA PRESS> 0.00000 -60.09612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85209 236.81130 -646.66339 286.80835 DYNA PROP> 22.06476 -408.33377 244.67336 1.51833 90.14418 DYNA INTERN> 75.01188 123.45611 0.00000 33.80660 39.29549 DYNA EXTERN> -162.86152 -490.16903 0.00000 -265.20293 0.00000 DYNA PRESS> 0.00000 -60.09612 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 -410.51224 238.14800 -648.66025 288.42726 DYNA PROP> 21.27648 -408.11658 245.64082 2.39567 268.40554 DYNA INTERN> 82.47386 115.80579 0.00000 28.07221 37.85242 DYNA EXTERN> -159.07226 -480.41876 0.00000 -273.37351 0.00000 DYNA PRESS> 0.00000 -178.93703 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 -409.83081 237.50801 -647.33881 287.65214 DYNA PROP> 22.68370 -408.02689 245.48263 1.80392 -52.26561 DYNA INTERN> 89.26770 115.41575 0.00000 30.09991 32.56327 DYNA EXTERN> -153.32000 -494.43782 0.00000 -266.92762 0.00000 DYNA PRESS> 0.00000 34.84374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.83081 237.50801 -647.33881 287.65214 DYNA PROP> 22.68370 -408.80981 245.48263 1.02100 -52.26561 DYNA INTERN> 89.26770 115.41575 0.00000 30.09991 32.56327 DYNA EXTERN> -153.32000 -494.43782 0.00000 -266.92762 0.00000 DYNA PRESS> 0.00000 34.84374 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 -410.19062 242.71700 -652.90763 293.96089 DYNA PROP> 22.43545 -408.20200 250.55176 1.98862 451.23892 DYNA INTERN> 93.16683 115.99326 0.00000 35.23572 25.93907 DYNA EXTERN> -161.77712 -486.41749 0.00000 -275.04790 0.00000 DYNA PRESS> 0.00000 -300.82595 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 -409.28400 228.29618 -637.58018 276.49546 DYNA PROP> 23.52385 -408.02359 236.89252 1.26041 94.35576 DYNA INTERN> 93.72527 105.01966 0.00000 25.74153 35.04431 DYNA EXTERN> -155.36190 -471.61438 0.00000 -270.13469 0.00000 DYNA PRESS> 0.00000 -62.90384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.28400 228.29618 -637.58018 276.49546 DYNA PROP> 23.52385 -407.15917 236.89252 2.12484 94.35576 DYNA INTERN> 93.72527 105.01966 0.00000 25.74153 35.04431 DYNA EXTERN> -155.36190 -471.61438 0.00000 -270.13469 0.00000 DYNA PRESS> 0.00000 -62.90384 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 -410.80248 262.05706 -672.85954 317.38414 DYNA PROP> 20.52906 -408.06004 268.94640 2.74244 408.02680 DYNA INTERN> 75.73286 107.01237 0.00000 28.58762 30.53176 DYNA EXTERN> -164.77756 -472.17979 0.00000 -277.76680 0.00000 DYNA PRESS> 0.00000 -272.01786 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 -409.65781 240.27819 -649.93601 291.00719 DYNA PROP> 22.31230 -408.15653 248.04764 1.50128 363.87103 DYNA INTERN> 79.55164 111.64515 0.00000 40.48702 36.49182 DYNA EXTERN> -157.73512 -484.30294 0.00000 -276.07358 0.00000 DYNA PRESS> 0.00000 -242.58069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.65781 240.27819 -649.93601 291.00719 DYNA PROP> 22.31230 -407.36980 248.04764 2.28801 363.87103 DYNA INTERN> 79.55164 111.64515 0.00000 40.48702 36.49182 DYNA EXTERN> -157.73512 -484.30294 0.00000 -276.07358 0.00000 DYNA PRESS> 0.00000 -242.58069 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 -410.87625 250.99903 -661.87528 303.99147 DYNA PROP> 20.43837 -408.04691 257.58954 2.82934 272.08107 DYNA INTERN> 72.88372 100.21960 0.00000 36.47565 39.90777 DYNA EXTERN> -161.84476 -475.61394 0.00000 -273.90332 0.00000 DYNA PRESS> 0.00000 -181.38738 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 -410.33750 243.07536 -653.41286 294.39491 DYNA PROP> 21.22123 -407.87999 249.98773 2.45752 310.99965 DYNA INTERN> 77.39641 114.45630 0.00000 32.45284 33.12220 DYNA EXTERN> -157.95981 -479.71536 0.00000 -273.16545 0.00000 DYNA PRESS> 0.00000 -207.33310 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 854.00000 -410.41487 244.77941 -655.19428 296.45873 AVER PROP> 21.62248 -407.98854 252.05952 2.42633 248.55671 AVER INTERN> 82.71565 108.24836 0.00000 33.59954 33.99688 AVER EXTERN> -159.04645 -483.31496 0.00000 -271.39331 0.00000 AVER PRESS> 0.00000 -165.70447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 854.00000 0.46860 9.07748 9.39156 10.99397 FLUC PROP> 0.75661 0.10073 8.80304 0.50487 277.93873 FLUC INTERN> 6.15416 7.06664 0.00000 4.46221 3.87272 FLUC EXTERN> 6.22427 7.54534 0.00000 3.78713 0.00000 FLUC PRESS> 0.00000 185.29248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.52928487E-04 -1.52928487E-04 E AT STEP 0 : -407.91200 -407.91200 CORR. COEFFICIENT : -0.43828378 -0.43828378 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33750 243.07536 -653.41286 294.39491 DYNA PROP> 21.22123 -405.93983 249.98773 4.39767 310.99965 DYNA INTERN> 77.39641 114.45630 0.00000 32.45284 33.12220 DYNA EXTERN> -157.95981 -479.71536 0.00000 -273.16545 0.00000 DYNA PRESS> 0.00000 -207.33310 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 -410.62649 247.85591 -658.48240 300.18476 DYNA PROP> 20.68616 -408.11210 254.75732 2.51439 477.99218 DYNA INTERN> 79.82694 119.92904 0.00000 23.82053 36.94511 DYNA EXTERN> -165.99884 -484.83755 0.00000 -268.16763 0.00000 DYNA PRESS> 0.00000 -318.66146 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 -410.02663 244.76229 -654.78891 296.43799 DYNA PROP> 21.99101 -407.97878 252.06581 2.04785 297.37622 DYNA INTERN> 93.55228 106.60784 0.00000 33.07782 30.62679 DYNA EXTERN> -160.39746 -490.22268 0.00000 -268.03351 0.00000 DYNA PRESS> 0.00000 -198.25081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.02663 244.76229 -654.78891 296.43799 DYNA PROP> 21.99101 -405.94544 252.06581 4.08118 297.37622 DYNA INTERN> 93.55228 106.60784 0.00000 33.07782 30.62679 DYNA EXTERN> -160.39746 -490.22268 0.00000 -268.03351 0.00000 DYNA PRESS> 0.00000 -198.25081 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 -410.25590 241.69319 -651.94908 292.72093 DYNA PROP> 21.78132 -407.95436 248.82878 2.30154 111.14752 DYNA INTERN> 88.16249 110.50761 0.00000 25.57607 31.20304 DYNA EXTERN> -156.04675 -483.68493 0.00000 -267.66661 0.00000 DYNA PRESS> 0.00000 -74.09835 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 -410.74874 243.37776 -654.12650 294.76116 DYNA PROP> 20.84548 -407.95693 250.14390 2.79181 223.72915 DYNA INTERN> 80.46845 114.96737 0.00000 31.06375 36.69328 DYNA EXTERN> -164.49607 -482.09692 0.00000 -270.72637 0.00000 DYNA PRESS> 0.00000 -149.15277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.74874 243.37776 -654.12650 294.76116 DYNA PROP> 20.84548 -406.97616 250.14390 3.77258 223.72915 DYNA INTERN> 80.46845 114.96737 0.00000 31.06375 36.69328 DYNA EXTERN> -164.49607 -482.09692 0.00000 -270.72637 0.00000 DYNA PRESS> 0.00000 -149.15277 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 -410.11131 243.32066 -653.43197 294.69199 DYNA PROP> 21.30567 -407.84595 250.37834 2.26536 73.92887 DYNA INTERN> 82.41803 112.21788 0.00000 30.94678 28.98448 DYNA EXTERN> -144.67289 -496.14725 0.00000 -267.17900 0.00000 DYNA PRESS> 0.00000 -49.28591 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 -410.27303 251.41332 -661.68635 304.49323 DYNA PROP> 20.53379 -407.89927 258.19470 2.37376 195.21655 DYNA INTERN> 79.66116 98.45343 0.00000 34.87040 38.04179 DYNA EXTERN> -158.56964 -482.69877 0.00000 -271.44473 0.00000 DYNA PRESS> 0.00000 -130.14437 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> 427600 855.20000 -410.27303 251.41332 -661.68635 304.49323 DYNA PROP> 20.53379 -407.50683 258.19470 2.76620 195.21655 DYNA INTERN> 79.66116 98.45343 0.00000 34.87040 38.04179 DYNA EXTERN> -158.56964 -482.69877 0.00000 -271.44473 0.00000 DYNA PRESS> 0.00000 -130.14437 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 -410.58335 246.20354 -656.78689 298.18353 DYNA PROP> 20.43564 -408.17081 252.94241 2.41254 517.32251 DYNA INTERN> 81.32606 108.32681 0.00000 28.59805 32.43965 DYNA EXTERN> -156.65934 -471.93822 0.00000 -278.87990 0.00000 DYNA PRESS> 0.00000 -344.88168 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 -410.08882 241.69841 -651.78723 292.72725 DYNA PROP> 20.67864 -408.16404 248.83387 1.92478 283.51457 DYNA INTERN> 85.02059 105.30013 0.00000 33.61243 29.37370 DYNA EXTERN> -155.52234 -472.72620 0.00000 -276.84554 0.00000 DYNA PRESS> 0.00000 -189.00971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.08882 241.69841 -651.78723 292.72725 DYNA PROP> 20.67864 -408.58991 248.83387 1.49891 283.51457 DYNA INTERN> 85.02059 105.30013 0.00000 33.61243 29.37370 DYNA EXTERN> -155.52234 -472.72620 0.00000 -276.84554 0.00000 DYNA PRESS> 0.00000 -189.00971 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 -410.76443 245.37958 -656.14400 297.18561 DYNA PROP> 19.69986 -408.12639 251.88565 2.63804 566.48018 DYNA INTERN> 75.42876 114.51577 0.00000 30.16285 35.98962 DYNA EXTERN> -164.14088 -466.63900 0.00000 -281.46112 0.00000 DYNA PRESS> 0.00000 -377.65345 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 -410.03151 245.53684 -655.56834 297.37607 DYNA PROP> 21.05660 -407.90617 252.58780 2.12533 186.91570 DYNA INTERN> 77.42554 115.66771 0.00000 25.21085 40.99757 DYNA EXTERN> -167.70220 -474.86950 0.00000 -272.29832 0.00000 DYNA PRESS> 0.00000 -124.61047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.33563 244.59065 -654.92628 296.23012 AVER PROP> 20.93984 -408.02079 251.54040 2.31484 254.47152 AVER INTERN> 80.61017 111.47817 0.00000 30.66222 34.81239 AVER EXTERN> -157.92109 -482.16799 0.00000 -272.40015 0.00000 AVER PRESS> 0.00000 -169.64768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 856.00000 0.39012 7.91745 8.15668 9.58903 FLUC PROP> 0.68641 0.10372 7.69705 0.41705 291.79717 FLUC INTERN> 6.25573 6.70242 0.00000 3.65703 3.69594 FLUC EXTERN> 6.73092 8.21783 0.00000 4.68707 0.00000 FLUC PRESS> 0.00000 194.53144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.67305117E-05 -8.67305117E-05 E AT STEP 0 : -407.97738 -407.97738 CORR. COEFFICIENT : -0.24137917 -0.24137917 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.03151 245.53684 -655.56834 297.37607 DYNA PROP> 21.05660 -410.38466 252.58780 -0.35316 186.91570 DYNA INTERN> 77.42554 115.66771 0.00000 25.21085 40.99757 DYNA EXTERN> -167.70220 -474.86950 0.00000 -272.29832 0.00000 DYNA PRESS> 0.00000 -124.61047 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 -409.84955 235.36624 -645.21579 285.05820 DYNA PROP> 20.72747 -407.75646 242.50186 2.09309 -92.58841 DYNA INTERN> 73.63431 121.06301 0.00000 34.04568 36.98104 DYNA EXTERN> -168.01731 -472.96129 0.00000 -269.96122 0.00000 DYNA PRESS> 0.00000 61.72561 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 -409.68670 229.13285 -638.81955 277.50877 DYNA PROP> 21.38903 -407.94059 236.38768 1.74611 -205.80611 DYNA INTERN> 85.58176 127.31654 0.00000 26.56394 41.86690 DYNA EXTERN> -171.81722 -477.90469 0.00000 -270.42678 0.00000 DYNA PRESS> 0.00000 137.20407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.68670 229.13285 -638.81955 277.50877 DYNA PROP> 21.38903 -407.17229 236.38768 2.51441 -205.80611 DYNA INTERN> 85.58176 127.31654 0.00000 26.56394 41.86690 DYNA EXTERN> -171.81722 -477.90469 0.00000 -270.42678 0.00000 DYNA PRESS> 0.00000 137.20407 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 -410.25105 242.17530 -652.42635 293.30483 DYNA PROP> 20.83709 -407.80395 249.12918 2.44710 398.23394 DYNA INTERN> 79.96941 112.02774 0.00000 41.35163 37.23244 DYNA EXTERN> -162.64385 -492.08403 0.00000 -268.27970 0.00000 DYNA PRESS> 0.00000 -265.48929 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 -409.90684 235.33368 -645.24052 285.01876 DYNA PROP> 21.40124 -408.03508 242.84890 1.87177 768.01976 DYNA INTERN> 85.79708 109.36235 0.00000 46.51945 31.43241 DYNA EXTERN> -159.04199 -484.19677 0.00000 -275.11306 0.00000 DYNA PRESS> 0.00000 -512.01317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90684 235.33368 -645.24052 285.01876 DYNA PROP> 21.40124 -406.35190 242.84890 3.55494 768.01976 DYNA INTERN> 85.79708 109.36235 0.00000 46.51945 31.43241 DYNA EXTERN> -159.04199 -484.19677 0.00000 -275.11306 0.00000 DYNA PRESS> 0.00000 -512.01317 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 -409.80397 245.14684 -654.95080 296.90373 DYNA PROP> 21.40766 -407.75859 252.53622 2.04538 498.02462 DYNA INTERN> 77.98408 112.81748 0.00000 34.10722 39.42389 DYNA EXTERN> -153.40503 -500.62734 0.00000 -265.25110 0.00000 DYNA PRESS> 0.00000 -332.01641 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 -410.69047 256.23202 -666.92249 310.32928 DYNA PROP> 20.37048 -407.83180 262.84258 2.85867 1.44286 DYNA INTERN> 75.29578 111.43954 0.00000 24.88541 32.82775 DYNA EXTERN> -141.52187 -499.44826 0.00000 -270.40082 0.00000 DYNA PRESS> 0.00000 -0.96191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.69047 256.23202 -666.92249 310.32928 DYNA PROP> 20.37048 -408.15456 262.84258 2.53591 1.44286 DYNA INTERN> 75.29578 111.43954 0.00000 24.88541 32.82775 DYNA EXTERN> -141.52187 -499.44826 0.00000 -270.40082 0.00000 DYNA PRESS> 0.00000 -0.96191 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 -410.62314 238.51697 -649.14011 288.87412 DYNA PROP> 20.46414 -407.94393 245.21369 2.67921 496.14419 DYNA INTERN> 80.98954 116.79851 0.00000 40.60880 31.27933 DYNA EXTERN> -164.08161 -479.67609 0.00000 -275.05859 0.00000 DYNA PRESS> 0.00000 -330.76279 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 -410.46343 231.07086 -641.53429 279.85595 DYNA PROP> 21.20322 -407.91712 237.98059 2.54632 379.86300 DYNA INTERN> 89.43878 110.21606 0.00000 37.00843 33.58089 DYNA EXTERN> -166.01349 -472.51017 0.00000 -273.25479 0.00000 DYNA PRESS> 0.00000 -253.24200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.46343 231.07086 -641.53429 279.85595 DYNA PROP> 21.20322 -407.64360 237.98059 2.81983 379.86300 DYNA INTERN> 89.43878 110.21606 0.00000 37.00843 33.58089 DYNA EXTERN> -166.01349 -472.51017 0.00000 -273.25479 0.00000 DYNA PRESS> 0.00000 -253.24200 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 -410.33079 249.32619 -659.65698 301.96545 DYNA PROP> 20.92017 -407.82462 256.15325 2.50617 -541.56767 DYNA INTERN> 71.70707 109.92961 0.00000 32.77743 32.96133 DYNA EXTERN> -155.79340 -478.32996 0.00000 -272.90906 0.00000 DYNA PRESS> 0.00000 361.04512 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 -409.66303 249.39500 -659.05803 302.04880 DYNA PROP> 21.38505 -407.84756 256.82948 1.81547 -269.53971 DYNA INTERN> 75.18620 105.01536 0.00000 29.77731 34.22330 DYNA EXTERN> -157.19474 -471.87330 0.00000 -274.19216 0.00000 DYNA PRESS> 0.00000 179.69314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.19481 244.74907 -654.94388 296.42199 AVER PROP> 20.95536 -407.86242 251.74548 2.33239 231.76768 AVER INTERN> 80.01316 111.13756 0.00000 34.80647 34.49526 AVER EXTERN> -160.23588 -483.73450 0.00000 -271.42595 0.00000 AVER PRESS> 0.00000 -154.51179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 858.00000 0.31405 8.24961 8.42235 9.99132 FLUC PROP> 0.52429 0.09448 8.07414 0.32783 277.79605 FLUC INTERN> 6.10778 7.05530 0.00000 4.55943 3.94649 FLUC EXTERN> 6.69445 7.80982 0.00000 2.75932 0.00000 FLUC PRESS> 0.00000 185.19736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.51621527E-05 -5.51621527E-05 E AT STEP 0 : -407.83481 -407.83481 CORR. COEFFICIENT : -0.16853429 -0.16853429 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66303 249.39500 -659.05803 302.04880 DYNA PROP> 21.38505 -408.37988 256.82948 1.28314 -269.53971 DYNA INTERN> 75.18620 105.01536 0.00000 29.77731 34.22330 DYNA EXTERN> -157.19474 -471.87330 0.00000 -274.19216 0.00000 DYNA PRESS> 0.00000 179.69314 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 -410.35715 243.97753 -654.33468 295.48755 DYNA PROP> 21.02015 -407.86212 250.94017 2.49503 334.04521 DYNA INTERN> 81.09922 106.56283 0.00000 33.87771 30.73436 DYNA EXTERN> -143.02970 -486.29587 0.00000 -277.28322 0.00000 DYNA PRESS> 0.00000 -222.69680 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 -410.41051 243.74557 -654.15608 295.20662 DYNA PROP> 21.21259 -407.90273 250.69099 2.50777 434.38893 DYNA INTERN> 84.65189 112.88684 0.00000 31.96235 29.98319 DYNA EXTERN> -156.21091 -480.18787 0.00000 -277.24156 0.00000 DYNA PRESS> 0.00000 -289.59262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.41051 243.74557 -654.15608 295.20662 DYNA PROP> 21.21259 -409.66619 250.69099 0.74432 434.38893 DYNA INTERN> 84.65189 112.88684 0.00000 31.96235 29.98319 DYNA EXTERN> -156.21091 -480.18787 0.00000 -277.24156 0.00000 DYNA PRESS> 0.00000 -289.59262 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 -410.42683 256.96554 -667.39237 311.21766 DYNA PROP> 21.46005 -407.85662 263.91196 2.57021 690.64007 DYNA INTERN> 82.82661 107.80453 0.00000 30.91070 30.14864 DYNA EXTERN> -167.10728 -476.31912 0.00000 -275.65643 0.00000 DYNA PRESS> 0.00000 -460.42671 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 -409.91228 235.37984 -645.29212 285.07467 DYNA PROP> 21.98906 -407.84576 242.75782 2.06652 30.43094 DYNA INTERN> 86.37426 106.15871 0.00000 37.39156 28.37078 DYNA EXTERN> -164.01609 -466.58724 0.00000 -272.98410 0.00000 DYNA PRESS> 0.00000 -20.28729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.91228 235.37984 -645.29212 285.07467 DYNA PROP> 21.98906 -406.31924 242.75782 3.59303 30.43094 DYNA INTERN> 86.37426 106.15871 0.00000 37.39156 28.37078 DYNA EXTERN> -164.01609 -466.58724 0.00000 -272.98410 0.00000 DYNA PRESS> 0.00000 -20.28729 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 -410.14079 238.33158 -648.47237 288.64959 DYNA PROP> 21.41326 -407.81257 245.45364 2.32822 166.64157 DYNA INTERN> 82.89349 108.43692 0.00000 40.09051 32.40222 DYNA EXTERN> -158.81040 -480.25425 0.00000 -273.23085 0.00000 DYNA PRESS> 0.00000 -111.09438 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 -410.35586 248.39447 -658.75033 300.83702 DYNA PROP> 20.77416 -407.74163 255.34238 2.61424 176.12341 DYNA INTERN> 86.24744 107.03164 0.00000 32.38449 35.52365 DYNA EXTERN> -158.98636 -487.68470 0.00000 -273.26649 0.00000 DYNA PRESS> 0.00000 -117.41561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.35586 248.39447 -658.75033 300.83702 DYNA PROP> 20.77416 -409.77385 255.34238 0.58201 176.12341 DYNA INTERN> 86.24744 107.03164 0.00000 32.38449 35.52365 DYNA EXTERN> -158.98636 -487.68470 0.00000 -273.26649 0.00000 DYNA PRESS> 0.00000 -117.41561 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 -410.30531 244.03444 -654.33975 295.55648 DYNA PROP> 21.12110 -407.85822 250.90768 2.44709 359.48042 DYNA INTERN> 80.73105 116.41893 0.00000 36.82202 35.83161 DYNA EXTERN> -155.75043 -496.09781 0.00000 -272.29511 0.00000 DYNA PRESS> 0.00000 -239.65361 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 -409.94230 229.87033 -639.81263 278.40196 DYNA PROP> 21.81320 -407.82196 237.34579 2.12034 11.84703 DYNA INTERN> 78.74679 115.77804 0.00000 33.89243 33.98522 DYNA EXTERN> -144.29596 -486.06373 0.00000 -271.85542 0.00000 DYNA PRESS> 0.00000 -7.89802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94230 229.87033 -639.81263 278.40196 DYNA PROP> 21.81320 -406.96167 237.34579 2.98064 11.84703 DYNA INTERN> 78.74679 115.77804 0.00000 33.89243 33.98522 DYNA EXTERN> -144.29596 -486.06373 0.00000 -271.85542 0.00000 DYNA PRESS> 0.00000 -7.89802 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 -410.30771 247.36636 -657.67407 299.59185 DYNA PROP> 21.44775 -407.83784 254.54184 2.46988 401.26986 DYNA INTERN> 91.30838 113.52050 0.00000 28.36652 36.30288 DYNA EXTERN> -158.64912 -497.96442 0.00000 -270.55881 0.00000 DYNA PRESS> 0.00000 -267.51324 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 -410.47454 252.42676 -662.90129 305.72063 DYNA PROP> 20.73660 -407.72343 259.24269 2.75111 303.55573 DYNA INTERN> 77.43716 107.55614 0.00000 37.09906 35.43074 DYNA EXTERN> -146.44125 -502.55704 0.00000 -271.42611 0.00000 DYNA PRESS> 0.00000 -202.37048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.20585 243.07064 -653.27649 294.38919 AVER PROP> 21.20485 -407.84151 250.15877 2.36434 260.88237 AVER INTERN> 81.78018 111.32911 0.00000 34.93323 33.54885 AVER EXTERN> -159.55840 -480.98019 0.00000 -274.32927 0.00000 AVER PRESS> 0.00000 -173.92158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 860.00000 0.35430 8.65000 8.88635 10.47624 FLUC PROP> 0.60060 0.06361 8.43314 0.37967 247.17127 FLUC INTERN> 5.96126 7.06871 0.00000 4.48557 3.82481 FLUC EXTERN> 6.58796 9.23345 0.00000 2.48841 0.00000 FLUC PRESS> 0.00000 164.78084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.07034315E-06 -1.07034315E-06 E AT STEP 0 : -407.84097 -407.84097 CORR. COEFFICIENT : -4.85711261E-03 -4.85711261E-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> 430000 860.00000 -410.47454 252.42676 -662.90129 305.72063 DYNA PROP> 20.73660 -405.93185 259.24269 4.54269 303.55573 DYNA INTERN> 77.43716 107.55614 0.00000 37.09906 35.43074 DYNA EXTERN> -146.44125 -502.55704 0.00000 -271.42611 0.00000 DYNA PRESS> 0.00000 -202.37048 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 -410.07746 233.01142 -643.08888 282.20621 DYNA PROP> 21.51611 -407.74682 240.05615 2.33064 234.60421 DYNA INTERN> 85.19285 107.02874 0.00000 39.97969 37.58099 DYNA EXTERN> -153.11974 -488.15407 0.00000 -271.59733 0.00000 DYNA PRESS> 0.00000 -156.40281 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 -410.33133 245.01523 -655.34656 296.74434 DYNA PROP> 21.00862 -407.83021 251.89727 2.50112 -0.59006 DYNA INTERN> 80.90871 99.93017 0.00000 41.16860 32.45847 DYNA EXTERN> -147.23583 -489.62122 0.00000 -272.95544 0.00000 DYNA PRESS> 0.00000 0.39337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33133 245.01523 -655.34656 296.74434 DYNA PROP> 21.00862 -409.67735 251.89727 0.65398 -0.59006 DYNA INTERN> 80.90871 99.93017 0.00000 41.16860 32.45847 DYNA EXTERN> -147.23583 -489.62122 0.00000 -272.95544 0.00000 DYNA PRESS> 0.00000 0.39337 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 -410.42856 247.27875 -657.70731 299.48575 DYNA PROP> 20.76270 -407.81479 254.03980 2.61377 93.82424 DYNA INTERN> 81.70400 110.57823 0.00000 29.54273 31.51327 DYNA EXTERN> -160.47178 -478.48469 0.00000 -272.08908 0.00000 DYNA PRESS> 0.00000 -62.54949 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 -410.29310 247.60153 -657.89464 299.87668 DYNA PROP> 21.30433 -407.75724 254.51126 2.53587 22.59205 DYNA INTERN> 83.90684 107.88199 0.00000 27.64535 36.99475 DYNA EXTERN> -156.35673 -489.90542 0.00000 -268.06142 0.00000 DYNA PRESS> 0.00000 -15.06137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29310 247.60153 -657.89464 299.87668 DYNA PROP> 21.30433 -409.08662 254.51126 1.20648 22.59205 DYNA INTERN> 83.90684 107.88199 0.00000 27.64535 36.99475 DYNA EXTERN> -156.35673 -489.90542 0.00000 -268.06142 0.00000 DYNA PRESS> 0.00000 -15.06137 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 -410.37423 243.16569 -653.53992 294.50431 DYNA PROP> 20.38512 -407.71570 249.91516 2.65853 195.70212 DYNA INTERN> 75.73888 114.00029 0.00000 39.02422 37.27365 DYNA EXTERN> -165.93679 -484.73359 0.00000 -268.90657 0.00000 DYNA PRESS> 0.00000 -130.46808 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 -409.59230 242.27945 -651.87176 293.43097 DYNA PROP> 21.30778 -407.75197 249.56045 1.84033 180.20658 DYNA INTERN> 80.38645 108.50982 0.00000 35.48902 37.09067 DYNA EXTERN> -151.52726 -493.17885 0.00000 -268.64160 0.00000 DYNA PRESS> 0.00000 -120.13772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.59230 242.27945 -651.87176 293.43097 DYNA PROP> 21.30778 -408.00102 249.56045 1.59129 180.20658 DYNA INTERN> 80.38645 108.50982 0.00000 35.48902 37.09067 DYNA EXTERN> -151.52726 -493.17885 0.00000 -268.64160 0.00000 DYNA PRESS> 0.00000 -120.13772 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 -410.60030 240.84586 -651.44615 291.69470 DYNA PROP> 20.03469 -407.88639 247.26148 2.71390 416.63154 DYNA INTERN> 78.50148 106.65152 0.00000 31.76418 36.32142 DYNA EXTERN> -162.10360 -468.40017 0.00000 -274.18098 0.00000 DYNA PRESS> 0.00000 -277.75436 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 -409.76151 247.47784 -657.23936 299.72687 DYNA PROP> 21.03960 -407.86231 254.52722 1.89920 219.81543 DYNA INTERN> 78.08962 111.38275 0.00000 30.67857 34.74203 DYNA EXTERN> -166.08544 -472.72834 0.00000 -273.31854 0.00000 DYNA PRESS> 0.00000 -146.54362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76151 247.47784 -657.23936 299.72687 DYNA PROP> 21.03960 -407.18859 254.52722 2.57292 219.81543 DYNA INTERN> 78.08962 111.38275 0.00000 30.67857 34.74203 DYNA EXTERN> -166.08544 -472.72834 0.00000 -273.31854 0.00000 DYNA PRESS> 0.00000 -146.54362 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 -410.36187 241.94076 -652.30263 293.02076 DYNA PROP> 20.20277 -407.85948 248.43691 2.50240 361.54874 DYNA INTERN> 83.49158 117.88850 0.00000 33.84680 30.86269 DYNA EXTERN> -162.22873 -487.59005 0.00000 -268.57342 0.00000 DYNA PRESS> 0.00000 -241.03249 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 -410.24414 245.84897 -656.09311 297.75410 DYNA PROP> 20.24691 -407.76927 252.34507 2.47487 43.83658 DYNA INTERN> 73.26916 108.70749 0.00000 31.71875 33.92201 DYNA EXTERN> -151.75538 -482.40815 0.00000 -269.54698 0.00000 DYNA PRESS> 0.00000 -29.22438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.11261 244.62316 -654.73578 296.26950 AVER PROP> 20.98715 -407.79825 251.56848 2.31436 262.85809 AVER INTERN> 79.69421 111.20266 0.00000 33.92904 35.38363 AVER EXTERN> -160.94466 -482.81622 0.00000 -271.18442 0.00000 AVER PRESS> 0.00000 -175.23873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 862.00000 0.39800 9.07850 9.32290 10.99521 FLUC PROP> 0.68820 0.08026 8.86032 0.43361 230.18944 FLUC INTERN> 6.34353 7.00938 0.00000 4.09263 3.90499 FLUC EXTERN> 6.52389 7.12693 0.00000 2.17661 0.00000 FLUC PRESS> 0.00000 153.45963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.90772664E-05 -7.90772664E-05 E AT STEP 0 : -407.75867 -407.75867 CORR. COEFFICIENT : -0.28441601 -0.28441601 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24414 245.84897 -656.09311 297.75410 DYNA PROP> 20.24691 -408.11795 252.34507 2.12619 43.83658 DYNA INTERN> 73.26916 108.70749 0.00000 31.71875 33.92201 DYNA EXTERN> -151.75538 -482.40815 0.00000 -269.54698 0.00000 DYNA PRESS> 0.00000 -29.22438 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 -409.65447 235.74553 -645.40000 285.51756 DYNA PROP> 21.01714 -407.82166 242.81001 1.83281 18.37345 DYNA INTERN> 78.17567 103.00181 0.00000 35.03757 45.51978 DYNA EXTERN> -145.49161 -495.40856 0.00000 -266.23466 0.00000 DYNA PRESS> 0.00000 -12.24897 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 -410.50141 258.54353 -669.04494 313.12882 DYNA PROP> 19.79967 -407.74878 264.72561 2.75262 375.63811 DYNA INTERN> 70.02192 108.09730 0.00000 34.16635 34.84857 DYNA EXTERN> -158.53723 -492.00037 0.00000 -265.64148 0.00000 DYNA PRESS> 0.00000 -250.42541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.50141 258.54353 -669.04494 313.12882 DYNA PROP> 19.79967 -407.41997 264.72561 3.08144 375.63811 DYNA INTERN> 70.02192 108.09730 0.00000 34.16635 34.84857 DYNA EXTERN> -158.53723 -492.00037 0.00000 -265.64148 0.00000 DYNA PRESS> 0.00000 -250.42541 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 -410.32976 239.63703 -649.96679 290.23066 DYNA PROP> 20.38925 -407.75203 246.19258 2.57773 352.55096 DYNA INTERN> 73.16300 108.13099 0.00000 32.25104 43.97543 DYNA EXTERN> -149.23460 -488.91452 0.00000 -269.33813 0.00000 DYNA PRESS> 0.00000 -235.03397 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 -409.98124 258.56960 -668.55084 313.16038 DYNA PROP> 20.49808 -407.72674 265.23184 2.25450 141.54628 DYNA INTERN> 75.91533 96.93972 0.00000 38.06464 32.90137 DYNA EXTERN> -153.12259 -487.98854 0.00000 -271.26076 0.00000 DYNA PRESS> 0.00000 -94.36418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98124 258.56960 -668.55084 313.16038 DYNA PROP> 20.49808 -407.28830 265.23184 2.69294 141.54628 DYNA INTERN> 75.91533 96.93972 0.00000 38.06464 32.90137 DYNA EXTERN> -153.12259 -487.98854 0.00000 -271.26076 0.00000 DYNA PRESS> 0.00000 -94.36418 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 -409.96254 242.14595 -652.10849 293.26928 DYNA PROP> 20.70619 -407.74263 248.83238 2.21990 -157.94303 DYNA INTERN> 82.28101 98.14222 0.00000 39.23074 44.49255 DYNA EXTERN> -156.28402 -491.60020 0.00000 -268.37078 0.00000 DYNA PRESS> 0.00000 105.29535 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 -409.85395 233.80967 -643.66362 283.17299 DYNA PROP> 21.20343 -407.97849 240.72899 1.87546 155.26429 DYNA INTERN> 81.88219 109.45094 0.00000 35.86780 45.54179 DYNA EXTERN> -168.99479 -473.41708 0.00000 -273.99447 0.00000 DYNA PRESS> 0.00000 -103.50953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85395 233.80967 -643.66362 283.17299 DYNA PROP> 21.20343 -408.04514 240.72899 1.80880 155.26429 DYNA INTERN> 81.88219 109.45094 0.00000 35.86780 45.54179 DYNA EXTERN> -168.99479 -473.41708 0.00000 -273.99447 0.00000 DYNA PRESS> 0.00000 -103.50953 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 -410.03580 241.90295 -651.93875 292.97497 DYNA PROP> 20.31276 -407.91048 248.58698 2.12532 477.95338 DYNA INTERN> 81.76376 119.85000 0.00000 31.83207 29.91917 DYNA EXTERN> -163.74733 -472.79192 0.00000 -278.76450 0.00000 DYNA PRESS> 0.00000 -318.63559 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 -409.95866 241.74764 -651.70630 292.78687 DYNA PROP> 20.30067 -407.92957 248.49395 2.02909 299.56406 DYNA INTERN> 69.22319 107.97682 0.00000 36.67734 37.82326 DYNA EXTERN> -148.80944 -480.99465 0.00000 -273.60281 0.00000 DYNA PRESS> 0.00000 -199.70938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.95866 241.74764 -651.70630 292.78687 DYNA PROP> 20.30067 -407.97493 248.49395 1.98373 299.56406 DYNA INTERN> 69.22319 107.97682 0.00000 36.67734 37.82326 DYNA EXTERN> -148.80944 -480.99465 0.00000 -273.60281 0.00000 DYNA PRESS> 0.00000 -199.70938 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 -409.80509 246.57975 -656.38484 298.63917 DYNA PROP> 21.00693 -407.87387 253.55645 1.93121 604.91752 DYNA INTERN> 84.82034 113.45492 0.00000 29.11597 33.12492 DYNA EXTERN> -170.32624 -468.70927 0.00000 -277.86548 0.00000 DYNA PRESS> 0.00000 -403.27835 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 -410.18357 237.25800 -647.44157 287.34935 DYNA PROP> 20.37774 -407.97669 243.85330 2.20688 480.92821 DYNA INTERN> 81.43503 109.21282 0.00000 40.60765 35.11523 DYNA EXTERN> -170.57731 -464.75263 0.00000 -278.48235 0.00000 DYNA PRESS> 0.00000 -320.61881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.05360 243.94877 -654.00237 295.45273 AVER PROP> 20.64114 -407.82468 250.63577 2.22892 239.74945 AVER INTERN> 78.98934 107.27286 0.00000 35.08418 37.61977 AVER EXTERN> -157.65230 -483.62251 0.00000 -271.69371 0.00000 AVER PRESS> 0.00000 -159.83296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 864.00000 0.32967 8.32748 8.52949 10.08562 FLUC PROP> 0.55210 0.08549 8.13461 0.35007 272.38064 FLUC INTERN> 6.03665 6.35133 0.00000 4.64335 4.43181 FLUC EXTERN> 7.41037 9.04300 0.00000 3.64471 0.00000 FLUC PRESS> 0.00000 181.58709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24504479E-04 -1.24504479E-04 E AT STEP 0 : -407.76237 -407.76237 CORR. COEFFICIENT : -0.42043619 -0.42043619 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18357 237.25800 -647.44157 287.34935 DYNA PROP> 20.37774 -408.10896 243.85330 2.07461 480.92821 DYNA INTERN> 81.43503 109.21282 0.00000 40.60765 35.11523 DYNA EXTERN> -170.57731 -464.75263 0.00000 -278.48235 0.00000 DYNA PRESS> 0.00000 -320.61881 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 -409.53840 229.33802 -638.87642 277.75726 DYNA PROP> 21.74943 -408.06893 236.69095 1.46947 617.64361 DYNA INTERN> 92.99611 103.52895 0.00000 34.08895 36.90959 DYNA EXTERN> -147.22667 -483.57522 0.00000 -275.59814 0.00000 DYNA PRESS> 0.00000 -411.76241 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 -410.22392 238.62101 -648.84494 289.00014 DYNA PROP> 20.01065 -407.73819 244.82624 2.48573 -104.02680 DYNA INTERN> 74.74212 114.28370 0.00000 37.28299 32.04588 DYNA EXTERN> -164.59961 -469.86067 0.00000 -272.73934 0.00000 DYNA PRESS> 0.00000 69.35120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04431 OLD TEMPERATURE - 289.0001 NEW TEMPERATURE - 315.1781 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5879008 VELOCITY : -1.11448899E-14 9.30232838E-15 -2.17538876E-03 ANGULAR MOMENTUM : -278.68632 -36.857675 -3.24346392E-10 KINETIC ENERGY : 8.32216971E-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> 432200 864.40000 -388.67619 260.16875 -648.84494 315.09716 DYNA PROP> 20.01065 -386.60560 266.38202 2.07059 -101.37839 DYNA INTERN> 74.74212 114.28370 0.00000 37.28299 32.04588 DYNA EXTERN> -164.59961 -469.86067 0.00000 -272.73934 0.00000 DYNA PRESS> 0.00000 67.58559 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 -388.05198 256.83860 -644.89058 311.06393 DYNA PROP> 20.95952 -385.94136 263.74804 2.11062 70.11308 DYNA INTERN> 84.65450 115.16992 0.00000 32.74868 34.49851 DYNA EXTERN> -156.23780 -485.60376 0.00000 -270.12064 0.00000 DYNA PRESS> 0.00000 -46.74205 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 -387.97212 260.72520 -648.69732 315.77109 DYNA PROP> 21.16851 -385.97514 267.59073 1.99698 244.56453 DYNA INTERN> 72.52973 107.49678 0.00000 36.64642 39.34307 DYNA EXTERN> -155.57108 -475.78978 0.00000 -273.35245 0.00000 DYNA PRESS> 0.00000 -163.04302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96427 OLD TEMPERATURE - 315.7711 NEW TEMPERATURE - 293.6080 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5859479 VELOCITY : -6.39473523E-15 -1.01023332E-14 4.05276688E-04 ANGULAR MOMENTUM : 3.9164994 30.123691 -3.49379426E-11 KINETIC ENERGY : 2.88845800E-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> 432400 864.80000 -406.27288 242.42444 -648.69732 293.60656 DYNA PROP> 21.16851 -403.98547 249.28563 2.28741 242.40312 DYNA INTERN> 72.52973 107.49678 0.00000 36.64642 39.34307 DYNA EXTERN> -155.57108 -475.78978 0.00000 -273.35245 0.00000 DYNA PRESS> 0.00000 -161.60208 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 -406.00220 236.16193 -642.16412 286.02187 DYNA PROP> 21.48296 -404.55265 243.41054 1.44954 440.79749 DYNA INTERN> 91.61728 112.89346 0.00000 37.82591 40.88444 DYNA EXTERN> -167.02285 -487.00634 0.00000 -271.35602 0.00000 DYNA PRESS> 0.00000 -293.86499 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 -406.42197 247.09390 -653.51588 299.26187 DYNA PROP> 20.56018 -404.39142 253.86177 2.03055 147.34068 DYNA INTERN> 77.85556 110.57220 0.00000 36.39129 35.90852 DYNA EXTERN> -154.72382 -491.12495 0.00000 -268.39468 0.00000 DYNA PRESS> 0.00000 -98.22712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.42197 247.09390 -653.51588 299.26187 DYNA PROP> 20.56018 -404.24020 253.86177 2.18178 147.34068 DYNA INTERN> 77.85556 110.57220 0.00000 36.39129 35.90852 DYNA EXTERN> -154.72382 -491.12495 0.00000 -268.39468 0.00000 DYNA PRESS> 0.00000 -98.22712 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 -407.28034 257.88845 -665.16879 312.33543 DYNA PROP> 19.58883 -404.37343 263.85142 2.90692 719.76527 DYNA INTERN> 69.95330 104.44744 0.00000 36.14710 38.35285 DYNA EXTERN> -159.02080 -480.66485 0.00000 -274.38382 0.00000 DYNA PRESS> 0.00000 -479.84351 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 -406.55221 254.13899 -660.69120 307.79436 DYNA PROP> 20.56220 -404.42200 260.85981 2.13021 397.67858 DYNA INTERN> 73.32469 101.98832 0.00000 38.58697 38.94696 DYNA EXTERN> -160.31174 -477.52616 0.00000 -275.70024 0.00000 DYNA PRESS> 0.00000 -265.11906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55221 254.13899 -660.69120 307.79436 DYNA PROP> 20.56220 -403.59371 260.85981 2.95850 397.67858 DYNA INTERN> 73.32469 101.98832 0.00000 38.58697 38.94696 DYNA EXTERN> -160.31174 -477.52616 0.00000 -275.70024 0.00000 DYNA PRESS> 0.00000 -265.11906 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 -405.98064 234.85165 -640.83228 284.43496 DYNA PROP> 21.27459 -404.30432 241.87740 1.67632 96.25898 DYNA INTERN> 77.85668 101.44696 0.00000 37.31067 46.78952 DYNA EXTERN> -162.64675 -467.37768 0.00000 -274.21170 0.00000 DYNA PRESS> 0.00000 -64.17265 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 -405.86317 238.74042 -644.60359 289.14475 DYNA PROP> 21.64399 -404.19126 245.74843 1.67192 209.55191 DYNA INTERN> 89.51564 103.35520 0.00000 37.00443 40.06506 DYNA EXTERN> -170.51066 -475.00936 0.00000 -269.02390 0.00000 DYNA PRESS> 0.00000 -139.70128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.61172 247.37290 -650.98462 299.59978 AVER PROP> 20.71352 -401.39936 254.01039 2.21236 253.93246 AVER INTERN> 79.41146 107.13036 0.00000 35.99613 37.47774 AVER EXTERN> -158.68341 -479.26098 0.00000 -273.05593 0.00000 AVER PRESS> 0.00000 -169.28831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 866.00000 7.86781 10.60092 9.71897 12.83905 FLUC PROP> 0.60596 7.88057 10.46939 0.38221 272.49836 FLUC INTERN> 5.76364 6.66570 0.00000 3.46464 4.30273 FLUC EXTERN> 7.05239 10.56311 0.00000 3.02989 0.00000 FLUC PRESS> 0.00000 181.66558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.36248977E-03 -5.36248977E-03 E AT STEP 0 : -398.71543 -398.71543 CORR. COEFFICIENT : -0.19643451 -0.19643451 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86317 238.74042 -644.60359 289.14475 DYNA PROP> 21.64399 -402.57054 245.74843 3.29263 209.55191 DYNA INTERN> 89.51564 103.35520 0.00000 37.00443 40.06506 DYNA EXTERN> -170.51066 -475.00936 0.00000 -269.02390 0.00000 DYNA PRESS> 0.00000 -139.70128 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 -406.69313 237.89143 -644.58457 288.11652 DYNA PROP> 19.66233 -404.22226 244.17461 2.47087 172.67183 DYNA INTERN> 69.46459 93.86750 0.00000 48.82077 37.90136 DYNA EXTERN> -145.75741 -482.26833 0.00000 -266.61305 0.00000 DYNA PRESS> 0.00000 -115.11455 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 -406.34004 248.77056 -655.11060 301.29252 DYNA PROP> 20.62749 -404.27093 255.43679 2.06911 19.10738 DYNA INTERN> 72.48811 97.95723 0.00000 34.72136 44.42432 DYNA EXTERN> -166.45398 -469.47890 0.00000 -268.76875 0.00000 DYNA PRESS> 0.00000 -12.73825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.34004 248.77056 -655.11060 301.29252 DYNA PROP> 20.62749 -407.86035 255.43679 -1.52031 19.10738 DYNA INTERN> 72.48811 97.95723 0.00000 34.72136 44.42432 DYNA EXTERN> -166.45398 -469.47890 0.00000 -268.76875 0.00000 DYNA PRESS> 0.00000 -12.73825 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 -406.35927 245.93325 -652.29252 297.85617 DYNA PROP> 20.80264 -404.31472 252.79094 2.04455 198.07723 DYNA INTERN> 67.02113 110.15613 0.00000 34.09388 39.79802 DYNA EXTERN> -156.23303 -476.29665 0.00000 -270.83200 0.00000 DYNA PRESS> 0.00000 -132.05149 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 -406.65126 236.42179 -643.07305 286.33660 DYNA PROP> 20.62047 -404.39044 243.10643 2.26082 440.18463 DYNA INTERN> 77.57205 107.68411 0.00000 42.66673 34.42987 DYNA EXTERN> -156.39332 -476.17512 0.00000 -272.85737 0.00000 DYNA PRESS> 0.00000 -293.45642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65126 236.42179 -643.07305 286.33660 DYNA PROP> 20.62047 -404.21454 243.10643 2.43672 440.18463 DYNA INTERN> 77.57205 107.68411 0.00000 42.66673 34.42987 DYNA EXTERN> -156.39332 -476.17512 0.00000 -272.85737 0.00000 DYNA PRESS> 0.00000 -293.45642 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 -406.74990 242.28215 -649.03205 293.43424 DYNA PROP> 20.88787 -404.37630 248.93071 2.37359 459.44073 DYNA INTERN> 85.20413 100.85163 0.00000 37.76608 41.82243 DYNA EXTERN> -161.44558 -480.97525 0.00000 -272.25548 0.00000 DYNA PRESS> 0.00000 -306.29382 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 -406.84328 249.30392 -656.14720 301.93849 DYNA PROP> 20.38543 -404.37301 255.97202 2.47027 268.38362 DYNA INTERN> 72.95811 106.24252 0.00000 33.69345 43.74463 DYNA EXTERN> -155.68131 -488.59119 0.00000 -268.51341 0.00000 DYNA PRESS> 0.00000 -178.92241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.84328 249.30392 -656.14720 301.93849 DYNA PROP> 20.38543 -405.93978 255.97202 0.90350 268.38362 DYNA INTERN> 72.95811 106.24252 0.00000 33.69345 43.74463 DYNA EXTERN> -155.68131 -488.59119 0.00000 -268.51341 0.00000 DYNA PRESS> 0.00000 -178.92241 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 -407.19270 258.11432 -665.30702 312.60899 DYNA PROP> 19.33780 -404.34980 264.16886 2.84290 64.29921 DYNA INTERN> 66.76019 110.42502 0.00000 40.06725 30.60954 DYNA EXTERN> -164.13641 -479.64812 0.00000 -269.38448 0.00000 DYNA PRESS> 0.00000 -42.86614 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 -406.59554 244.89217 -651.48771 296.59529 DYNA PROP> 19.90900 -404.10338 251.50997 2.49217 118.47944 DYNA INTERN> 78.35908 103.00861 0.00000 38.58050 36.30364 DYNA EXTERN> -156.56355 -482.88461 0.00000 -268.29138 0.00000 DYNA PRESS> 0.00000 -78.98629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59554 244.89217 -651.48771 296.59529 DYNA PROP> 19.90900 -404.07960 251.50997 2.51594 118.47944 DYNA INTERN> 78.35908 103.00861 0.00000 38.58050 36.30364 DYNA EXTERN> -156.56355 -482.88461 0.00000 -268.29138 0.00000 DYNA PRESS> 0.00000 -78.98629 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 -405.96942 232.70688 -638.67630 281.83738 DYNA PROP> 21.52137 -404.21680 240.27603 1.75263 343.01620 DYNA INTERN> 85.96567 111.75745 0.00000 32.28473 42.52515 DYNA EXTERN> -165.62457 -473.99597 0.00000 -271.58877 0.00000 DYNA PRESS> 0.00000 -228.67747 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 -406.15335 251.28612 -657.43947 304.33918 DYNA PROP> 21.70879 -404.27071 258.55363 1.88264 404.02970 DYNA INTERN> 86.70784 105.88876 0.00000 34.84644 34.61853 DYNA EXTERN> -167.71929 -486.15782 0.00000 -265.62394 0.00000 DYNA PRESS> 0.00000 -269.35313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.50876 245.12933 -651.63809 296.88253 AVER PROP> 20.60515 -404.26889 251.84918 2.23987 245.14303 AVER INTERN> 76.56479 106.04250 0.00000 37.29347 38.61434 AVER EXTERN> -160.33791 -479.81987 0.00000 -269.99542 0.00000 AVER PRESS> 0.00000 -163.42869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 868.00000 0.34992 9.40034 9.60964 11.38500 FLUC PROP> 0.57574 0.09813 9.21087 0.36789 230.80270 FLUC INTERN> 5.66938 6.72270 0.00000 4.93226 4.52051 FLUC EXTERN> 6.69125 6.20791 0.00000 2.07328 0.00000 FLUC PRESS> 0.00000 153.86846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.00163848E-04 1.00163848E-04 E AT STEP 0 : -404.31902 -404.31902 CORR. COEFFICIENT : 0.29466272 0.29466272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15335 251.28612 -657.43947 304.33918 DYNA PROP> 21.70879 -403.04226 258.55363 3.11109 404.02970 DYNA INTERN> 86.70784 105.88876 0.00000 34.84644 34.61853 DYNA EXTERN> -167.71929 -486.15782 0.00000 -265.62394 0.00000 DYNA PRESS> 0.00000 -269.35313 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 -406.55050 244.05692 -650.60741 295.58370 DYNA PROP> 20.57478 -404.18840 250.71152 2.36210 160.99790 DYNA INTERN> 75.41689 109.61052 0.00000 33.30926 37.71031 DYNA EXTERN> -157.67765 -478.81679 0.00000 -270.15996 0.00000 DYNA PRESS> 0.00000 -107.33193 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 -405.97275 248.32252 -654.29527 300.74989 DYNA PROP> 21.92502 -404.18834 255.60648 1.78441 197.18268 DYNA INTERN> 87.37749 111.23918 0.00000 34.59947 38.56695 DYNA EXTERN> -169.90951 -484.20383 0.00000 -271.96502 0.00000 DYNA PRESS> 0.00000 -131.45512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97275 248.32252 -654.29527 300.74989 DYNA PROP> 21.92502 -405.65356 255.60648 0.31919 197.18268 DYNA INTERN> 87.37749 111.23918 0.00000 34.59947 38.56695 DYNA EXTERN> -169.90951 -484.20383 0.00000 -271.96502 0.00000 DYNA PRESS> 0.00000 -131.45512 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 -405.94653 228.04747 -633.99400 276.19424 DYNA PROP> 21.66854 -404.22304 235.40263 1.72349 616.24044 DYNA INTERN> 78.42287 125.54675 0.00000 35.86864 38.63151 DYNA EXTERN> -162.82047 -476.75624 0.00000 -272.88705 0.00000 DYNA PRESS> 0.00000 -410.82696 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 -406.15046 260.39545 -666.54591 315.37172 DYNA PROP> 21.18971 -404.20639 267.43756 1.94406 530.72815 DYNA INTERN> 83.95512 104.34414 0.00000 27.33001 26.10643 DYNA EXTERN> -152.10339 -485.97454 0.00000 -270.20367 0.00000 DYNA PRESS> 0.00000 -353.81877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15046 260.39545 -666.54591 315.37172 DYNA PROP> 21.18971 -404.19773 267.43756 1.95272 530.72815 DYNA INTERN> 83.95512 104.34414 0.00000 27.33001 26.10643 DYNA EXTERN> -152.10339 -485.97454 0.00000 -270.20367 0.00000 DYNA PRESS> 0.00000 -353.81877 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 -406.35756 242.01429 -648.37185 293.10983 DYNA PROP> 20.81741 -404.32566 248.94783 2.03190 -38.76071 DYNA INTERN> 73.53260 114.21835 0.00000 37.08462 33.66114 DYNA EXTERN> -164.48165 -469.13674 0.00000 -273.25017 0.00000 DYNA PRESS> 0.00000 25.84047 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 -407.01241 252.51085 -659.52326 305.82248 DYNA PROP> 20.48953 -404.38306 258.94740 2.62935 64.59347 DYNA INTERN> 71.46394 106.39073 0.00000 34.64127 30.61076 DYNA EXTERN> -159.70292 -464.57916 0.00000 -278.34787 0.00000 DYNA PRESS> 0.00000 -43.06231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.01241 252.51085 -659.52326 305.82248 DYNA PROP> 20.48953 -405.34577 258.94740 1.66664 64.59347 DYNA INTERN> 71.46394 106.39073 0.00000 34.64127 30.61076 DYNA EXTERN> -159.70292 -464.57916 0.00000 -278.34787 0.00000 DYNA PRESS> 0.00000 -43.06231 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 -407.39931 250.95620 -658.35551 303.93960 DYNA PROP> 19.64937 -404.49842 257.05920 2.90090 313.98280 DYNA INTERN> 72.76593 107.85615 0.00000 29.88069 25.44082 DYNA EXTERN> -147.59512 -467.23874 0.00000 -279.46524 0.00000 DYNA PRESS> 0.00000 -209.32186 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 -406.76963 250.67840 -657.44803 303.60315 DYNA PROP> 20.01358 -404.25398 256.95095 2.51565 288.66547 DYNA INTERN> 70.72879 101.25564 0.00000 35.95372 41.39143 DYNA EXTERN> -162.90848 -466.25803 0.00000 -277.61109 0.00000 DYNA PRESS> 0.00000 -192.44365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76963 250.67840 -657.44803 303.60315 DYNA PROP> 20.01358 -403.94718 256.95095 2.82245 288.66547 DYNA INTERN> 70.72879 101.25564 0.00000 35.95372 41.39143 DYNA EXTERN> -162.90848 -466.25803 0.00000 -277.61109 0.00000 DYNA PRESS> 0.00000 -192.44365 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 -407.40324 261.24133 -668.64457 316.39619 DYNA PROP> 19.24383 -404.07764 266.84167 3.32560 384.16801 DYNA INTERN> 64.83530 108.67478 0.00000 32.37903 30.55469 DYNA EXTERN> -148.16726 -481.93071 0.00000 -274.99041 0.00000 DYNA PRESS> 0.00000 -256.11201 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 -407.11145 253.67111 -660.78256 307.22769 DYNA PROP> 19.73354 -404.05711 259.50178 3.05435 335.06406 DYNA INTERN> 80.25615 98.52659 0.00000 36.69900 27.12408 DYNA EXTERN> -159.15774 -467.09947 0.00000 -277.13117 0.00000 DYNA PRESS> 0.00000 -223.37604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.50586 244.54487 -651.05073 296.17468 AVER PROP> 20.69997 -404.25841 251.28679 2.24745 270.87905 AVER INTERN> 78.41361 108.46851 0.00000 35.30756 34.72995 AVER EXTERN> -156.05865 -478.11370 0.00000 -273.79801 0.00000 AVER PRESS> 0.00000 -180.58603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 870.00000 0.40237 8.43983 8.66505 10.22170 FLUC PROP> 0.65965 0.12840 8.21740 0.42050 267.25042 FLUC INTERN> 6.17219 7.18669 0.00000 3.72469 4.46720 FLUC EXTERN> 7.00697 7.19678 0.00000 3.86226 0.00000 FLUC PRESS> 0.00000 178.16695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21830131E-04 -1.21830131E-04 E AT STEP 0 : -404.19743 -404.19743 CORR. COEFFICIENT : -0.27390988 -0.27390988 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.11145 253.67111 -660.78256 307.22769 DYNA PROP> 19.73354 -406.44573 259.50178 0.66572 335.06406 DYNA INTERN> 80.25615 98.52659 0.00000 36.69900 27.12408 DYNA EXTERN> -159.15774 -467.09947 0.00000 -277.13117 0.00000 DYNA PRESS> 0.00000 -223.37604 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 -406.42825 248.06541 -654.49365 300.43849 DYNA PROP> 20.40547 -403.99063 254.40386 2.43762 692.69409 DYNA INTERN> 76.87871 106.61037 0.00000 33.62395 38.95722 DYNA EXTERN> -151.94605 -486.22221 0.00000 -272.39565 0.00000 DYNA PRESS> 0.00000 -461.79606 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 -406.31334 240.24353 -646.55687 290.96520 DYNA PROP> 20.82463 -404.23700 246.98526 2.07634 565.37327 DYNA INTERN> 82.13546 106.90994 0.00000 40.16294 35.86061 DYNA EXTERN> -159.73089 -475.98732 0.00000 -275.90760 0.00000 DYNA PRESS> 0.00000 -376.91551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.31334 240.24353 -646.55687 290.96520 DYNA PROP> 20.82463 -403.50541 246.98526 2.80794 565.37327 DYNA INTERN> 82.13546 106.90994 0.00000 40.16294 35.86061 DYNA EXTERN> -159.73089 -475.98732 0.00000 -275.90760 0.00000 DYNA PRESS> 0.00000 -376.91551 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 -406.91539 259.38307 -666.29846 314.14560 DYNA PROP> 19.70811 -403.95224 265.51414 2.96315 81.25003 DYNA INTERN> 71.31419 102.71549 0.00000 33.99921 31.14950 DYNA EXTERN> -154.04320 -482.11763 0.00000 -269.31602 0.00000 DYNA PRESS> 0.00000 -54.16668 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 -405.92515 239.86774 -645.79289 290.51008 DYNA PROP> 20.84305 -404.09483 246.87255 1.83033 105.67012 DYNA INTERN> 74.41429 108.78992 0.00000 32.92116 38.22760 DYNA EXTERN> -148.65321 -479.84937 0.00000 -271.64329 0.00000 DYNA PRESS> 0.00000 -70.44675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92515 239.86774 -645.79289 290.51008 DYNA PROP> 20.84305 -403.42869 246.87255 2.49647 105.67012 DYNA INTERN> 74.41429 108.78992 0.00000 32.92116 38.22760 DYNA EXTERN> -148.65321 -479.84937 0.00000 -271.64329 0.00000 DYNA PRESS> 0.00000 -70.44675 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 -406.11196 235.79311 -641.90507 285.57519 DYNA PROP> 20.73502 -403.97623 242.63088 2.13572 -75.37937 DYNA INTERN> 75.93527 106.51031 0.00000 36.08170 34.53398 DYNA EXTERN> -141.02440 -483.93817 0.00000 -270.00376 0.00000 DYNA PRESS> 0.00000 50.25292 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 -405.78352 237.79600 -643.57951 288.00094 DYNA PROP> 21.96722 -404.16597 244.95830 1.61755 585.27827 DYNA INTERN> 90.49679 107.00112 0.00000 30.52425 30.95099 DYNA EXTERN> -152.09125 -476.27314 0.00000 -274.18826 0.00000 DYNA PRESS> 0.00000 -390.18551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.78352 237.79600 -643.57951 288.00094 DYNA PROP> 21.96722 -404.68233 244.95830 1.10119 585.27827 DYNA INTERN> 90.49679 107.00112 0.00000 30.52425 30.95099 DYNA EXTERN> -152.09125 -476.27314 0.00000 -274.18826 0.00000 DYNA PRESS> 0.00000 -390.18551 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 -406.51937 242.78411 -649.30348 294.04217 DYNA PROP> 20.93582 -404.18139 249.37215 2.33798 801.03822 DYNA INTERN> 91.62754 103.20974 0.00000 32.89319 30.63116 DYNA EXTERN> -154.88102 -477.32812 0.00000 -275.45596 0.00000 DYNA PRESS> 0.00000 -534.02548 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 -406.09105 251.53026 -657.62131 304.63486 DYNA PROP> 20.86843 -404.20747 258.49229 1.88358 93.21858 DYNA INTERN> 84.27604 102.15275 0.00000 27.27164 31.54200 DYNA EXTERN> -150.58341 -476.69560 0.00000 -275.58474 0.00000 DYNA PRESS> 0.00000 -62.14572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09105 251.53026 -657.62131 304.63486 DYNA PROP> 20.86843 -405.62208 258.49229 0.46897 93.21858 DYNA INTERN> 84.27604 102.15275 0.00000 27.27164 31.54200 DYNA EXTERN> -150.58341 -476.69560 0.00000 -275.58474 0.00000 DYNA PRESS> 0.00000 -62.14572 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 -406.95616 244.11318 -651.06933 295.65184 DYNA PROP> 19.35534 -404.21284 250.18782 2.74332 665.91624 DYNA INTERN> 68.95558 108.16647 0.00000 33.97573 31.54554 DYNA EXTERN> -161.87391 -452.23548 0.00000 -279.60328 0.00000 DYNA PRESS> 0.00000 -443.94416 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 -406.15894 246.60536 -652.76430 298.67018 DYNA PROP> 20.88398 -404.27791 253.31168 1.88103 119.61915 DYNA INTERN> 76.36881 108.41564 0.00000 30.18098 29.50754 DYNA EXTERN> -161.27771 -456.14748 0.00000 -279.81206 0.00000 DYNA PRESS> 0.00000 -79.74610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.33532 241.50394 -647.83926 292.49172 AVER PROP> 20.54398 -404.12024 248.15071 2.21508 239.54096 AVER INTERN> 77.72892 110.17983 0.00000 35.22897 33.14109 AVER EXTERN> -154.33041 -475.35567 0.00000 -274.43199 0.00000 AVER PRESS> 0.00000 -159.69398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 872.00000 0.35428 8.79863 9.00017 10.65626 FLUC PROP> 0.58315 0.09656 8.61095 0.37407 270.63689 FLUC INTERN> 6.43939 6.84159 0.00000 4.23910 3.92177 FLUC EXTERN> 5.38787 9.17797 0.00000 2.80063 0.00000 FLUC PRESS> 0.00000 180.42459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74626495E-04 -1.74626495E-04 E AT STEP 0 : -404.03284 -404.03284 CORR. COEFFICIENT : -0.52205805 -0.52205805 VELOCITIES HAVE BEEN SCALED - 1.04109 OLD TEMPERATURE - 298.6702 NEW TEMPERATURE - 323.7173 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8368280 VELOCITY : -1.03503934E-14 -4.48770362E-14 2.10850683E-03 ANGULAR MOMENTUM : 80.327788 -323.89632 -1.79126604E-10 KINETIC ENERGY : 7.81830904E-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> 436000 872.00000 -385.60450 267.15979 -652.76430 323.56420 DYNA PROP> 20.88398 -383.37098 273.86935 2.23352 121.64033 DYNA INTERN> 76.36881 108.41564 0.00000 30.18098 29.50754 DYNA EXTERN> -161.27771 -456.14748 0.00000 -279.81206 0.00000 DYNA PRESS> 0.00000 -81.09355 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 -385.72496 254.61866 -640.34362 308.37531 DYNA PROP> 20.40610 -383.34235 261.36297 2.38261 -33.36031 DYNA INTERN> 83.24725 112.85987 0.00000 36.36301 32.48755 DYNA EXTERN> -148.81948 -479.57706 0.00000 -276.90478 0.00000 DYNA PRESS> 0.00000 22.24020 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 -385.30602 251.94604 -637.25206 305.13842 DYNA PROP> 21.01582 -383.35041 258.98607 1.95560 361.39564 DYNA INTERN> 78.48295 112.13663 0.00000 34.05059 38.58226 DYNA EXTERN> -163.06481 -464.59590 0.00000 -272.84377 0.00000 DYNA PRESS> 0.00000 -240.93042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97788 OLD TEMPERATURE - 305.1384 NEW TEMPERATURE - 291.7865 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8352640 VELOCITY : -5.17982897E-15 1.42950666E-15 1.94281689E-04 ANGULAR MOMENTUM : -19.810927 -40.710579 4.88762429E-11 KINETIC ENERGY : 6.63783650E-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> 436200 872.40000 -396.33235 240.91971 -637.25206 291.78414 DYNA PROP> 21.01582 -393.98700 247.95727 2.34535 360.05789 DYNA INTERN> 78.48295 112.13663 0.00000 34.05059 38.58226 DYNA EXTERN> -163.06481 -464.59590 0.00000 -272.84377 0.00000 DYNA PRESS> 0.00000 -240.03859 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 -396.56521 248.84212 -645.40733 301.37918 DYNA PROP> 20.58127 -394.49282 255.59755 2.07239 215.17000 DYNA INTERN> 70.61612 113.82879 0.00000 35.89826 40.70084 DYNA EXTERN> -166.01749 -467.97126 0.00000 -272.46259 0.00000 DYNA PRESS> 0.00000 -143.44667 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 -396.41123 233.69102 -630.10225 283.02929 DYNA PROP> 20.78976 -394.41390 240.50712 1.99733 681.69020 DYNA INTERN> 79.33881 119.69558 0.00000 31.99691 36.05915 DYNA EXTERN> -159.44588 -469.00749 0.00000 -268.73932 0.00000 DYNA PRESS> 0.00000 -454.46013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.41123 233.69102 -630.10225 283.02929 DYNA PROP> 20.78976 -394.28779 240.50712 2.12344 681.69020 DYNA INTERN> 79.33881 119.69558 0.00000 31.99691 36.05915 DYNA EXTERN> -159.44588 -469.00749 0.00000 -268.73932 0.00000 DYNA PRESS> 0.00000 -454.46013 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 -396.55485 260.28267 -656.83753 315.23514 DYNA PROP> 20.83505 -394.43555 267.27470 2.11931 104.76973 DYNA INTERN> 74.45909 107.17996 0.00000 30.34606 37.86503 DYNA EXTERN> -153.14327 -483.75422 0.00000 -269.79017 0.00000 DYNA PRESS> 0.00000 -69.84649 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 -396.54795 258.59753 -655.14548 313.19422 DYNA PROP> 20.44991 -394.32123 265.43494 2.22672 -15.42909 DYNA INTERN> 72.04668 113.84998 0.00000 36.54186 36.10529 DYNA EXTERN> -169.91318 -472.33509 0.00000 -271.44102 0.00000 DYNA PRESS> 0.00000 10.28606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.54795 258.59753 -655.14548 313.19422 DYNA PROP> 20.44991 -393.71436 265.43494 2.83359 -15.42909 DYNA INTERN> 72.04668 113.84998 0.00000 36.54186 36.10529 DYNA EXTERN> -169.91318 -472.33509 0.00000 -271.44102 0.00000 DYNA PRESS> 0.00000 10.28606 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 -396.54914 245.19193 -641.74108 296.95835 DYNA PROP> 20.72420 -394.29785 251.94951 2.25129 253.35513 DYNA INTERN> 75.79450 106.61527 0.00000 41.96929 40.78792 DYNA EXTERN> -152.49934 -484.78177 0.00000 -269.62695 0.00000 DYNA PRESS> 0.00000 -168.90342 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 -396.93920 256.22841 -653.16761 310.32492 DYNA PROP> 19.79370 -394.50387 262.72079 2.43533 486.45533 DYNA INTERN> 71.69180 109.40873 0.00000 35.68345 37.30345 DYNA EXTERN> -156.50822 -477.92519 0.00000 -272.82164 0.00000 DYNA PRESS> 0.00000 -324.30356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.93920 256.22841 -653.16761 310.32492 DYNA PROP> 19.79370 -395.99067 262.72079 0.94853 486.45533 DYNA INTERN> 71.69180 109.40873 0.00000 35.68345 37.30345 DYNA EXTERN> -156.50822 -477.92519 0.00000 -272.82164 0.00000 DYNA PRESS> 0.00000 -324.30356 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 -396.99365 265.60932 -662.60297 321.68637 DYNA PROP> 20.44287 -394.50383 272.20347 2.48983 206.19811 DYNA INTERN> 78.79102 104.69724 0.00000 38.38348 31.89878 DYNA EXTERN> -167.92866 -476.27926 0.00000 -272.16557 0.00000 DYNA PRESS> 0.00000 -137.46541 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 -397.07706 248.98857 -646.06563 301.55656 DYNA PROP> 20.80446 -394.35976 255.61184 2.71730 352.27135 DYNA INTERN> 81.40782 102.56260 0.00000 41.01796 33.16680 DYNA EXTERN> -155.63493 -481.14071 0.00000 -267.44516 0.00000 DYNA PRESS> 0.00000 -234.84757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.47538 248.86380 -643.33919 301.40545 AVER PROP> 20.66266 -392.22166 255.62388 2.25373 242.22626 AVER INTERN> 78.30158 111.17581 0.00000 36.73436 33.90957 AVER EXTERN> -156.20727 -475.40960 0.00000 -271.84365 0.00000 AVER PRESS> 0.00000 -161.48417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 874.00000 4.44718 8.76753 8.97127 10.61858 FLUC PROP> 0.60029 4.44002 8.61020 0.36903 276.51639 FLUC INTERN> 5.88299 6.74568 0.00000 4.72515 3.64498 FLUC EXTERN> 6.77597 7.07331 0.00000 3.17329 0.00000 FLUC PRESS> 0.00000 184.34426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06847114E-02 -1.06847114E-02 E AT STEP 0 : -386.87396 -386.87396 CORR. COEFFICIENT : -0.69468376 -0.69468376 VELOCITIES HAVE BEEN SCALED - 0.98940 OLD TEMPERATURE - 301.5566 NEW TEMPERATURE - 295.2000 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8447502 VELOCITY : 1.61013590E-14 -8.53237428E-15 1.20206536E-04 ANGULAR MOMENTUM : -158.62206 -63.988362 -1.49722105E-10 KINETIC ENERGY : 2.54108374E-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> 437000 874.00000 -402.34785 243.71778 -646.06563 295.17296 DYNA PROP> 20.80446 -400.13938 250.34005 2.20847 351.69565 DYNA INTERN> 81.40782 102.56260 0.00000 41.01796 33.16680 DYNA EXTERN> -155.63493 -481.14071 0.00000 -267.44516 0.00000 DYNA PRESS> 0.00000 -234.46376 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 -402.01617 251.93124 -653.94740 305.12049 DYNA PROP> 20.54264 -399.60854 258.54255 2.40763 455.02033 DYNA INTERN> 74.80037 110.85489 0.00000 37.69240 35.67609 DYNA EXTERN> -161.53281 -483.27948 0.00000 -268.15886 0.00000 DYNA PRESS> 0.00000 -303.34688 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 -401.99039 261.48420 -663.47458 316.69033 DYNA PROP> 20.66248 -399.55932 268.22382 2.43107 -116.02207 DYNA INTERN> 74.50049 109.93395 0.00000 31.25764 25.46768 DYNA EXTERN> -159.61774 -477.65540 0.00000 -267.36120 0.00000 DYNA PRESS> 0.00000 77.34805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99039 261.48420 -663.47458 316.69033 DYNA PROP> 20.66248 -399.74161 268.22382 2.24877 -116.02207 DYNA INTERN> 74.50049 109.93395 0.00000 31.25764 25.46768 DYNA EXTERN> -159.61774 -477.65540 0.00000 -267.36120 0.00000 DYNA PRESS> 0.00000 77.34805 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 -401.46928 238.04337 -639.51265 288.30053 DYNA PROP> 21.18588 -399.51611 245.08983 1.95317 -286.92139 DYNA INTERN> 80.75571 117.76497 0.00000 35.00354 32.90431 DYNA EXTERN> -167.29241 -471.25053 0.00000 -267.39823 0.00000 DYNA PRESS> 0.00000 191.28093 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 -401.80858 242.71576 -644.52434 293.95939 DYNA PROP> 20.75010 -399.57678 249.53585 2.23180 330.44850 DYNA INTERN> 73.53783 124.44003 0.00000 45.35768 34.05599 DYNA EXTERN> -168.23314 -484.77274 0.00000 -268.90998 0.00000 DYNA PRESS> 0.00000 -220.29900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98237 OLD TEMPERATURE - 293.9594 NEW TEMPERATURE - 283.6830 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8177264 VELOCITY : -5.19236061E-15 -5.30861762E-15 4.35003366E-03 ANGULAR MOMENTUM : -71.034645 134.79940 3.37050669E-12 KINETIC ENERGY : 3.32772970E-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> 437400 874.80000 -410.35164 234.17270 -644.52434 283.61267 DYNA PROP> 20.75010 -408.07920 240.98926 2.27244 329.28400 DYNA INTERN> 73.53783 124.44003 0.00000 45.35768 34.05599 DYNA EXTERN> -168.23314 -484.77274 0.00000 -268.90998 0.00000 DYNA PRESS> 0.00000 -219.52266 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 -410.07964 237.43015 -647.50979 287.55785 DYNA PROP> 21.36890 -408.32140 244.54643 1.75824 316.23832 DYNA INTERN> 91.06112 113.37500 0.00000 38.70574 29.94677 DYNA EXTERN> -160.86426 -489.26792 0.00000 -270.46625 0.00000 DYNA PRESS> 0.00000 -210.82555 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 -410.77431 241.66312 -652.43744 292.68451 DYNA PROP> 20.28007 -408.35196 248.15001 2.42236 758.60648 DYNA INTERN> 81.79506 108.00630 0.00000 35.85586 35.01103 DYNA EXTERN> -156.05511 -483.50957 0.00000 -273.54101 0.00000 DYNA PRESS> 0.00000 -505.73766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.77431 241.66312 -652.43744 292.68451 DYNA PROP> 20.28007 -408.49878 248.15001 2.27553 758.60648 DYNA INTERN> 81.79506 108.00630 0.00000 35.85586 35.01103 DYNA EXTERN> -156.05511 -483.50957 0.00000 -273.54101 0.00000 DYNA PRESS> 0.00000 -505.73766 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 -411.29102 258.72655 -670.01757 313.35047 DYNA PROP> 19.99985 -408.55441 264.97748 2.73661 -306.08464 DYNA INTERN> 63.57284 105.19809 0.00000 32.81068 35.08603 DYNA EXTERN> -145.55730 -487.67302 0.00000 -273.45489 0.00000 DYNA PRESS> 0.00000 204.05642 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 -410.49176 244.30593 -654.79769 295.88528 DYNA PROP> 21.32044 -408.55658 251.37896 1.93519 140.52460 DYNA INTERN> 74.22623 108.23511 0.00000 38.55202 33.70606 DYNA EXTERN> -152.14042 -485.33536 0.00000 -272.04133 0.00000 DYNA PRESS> 0.00000 -93.68306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.49176 244.30593 -654.79769 295.88528 DYNA PROP> 21.32044 -407.59990 251.37896 2.89186 140.52460 DYNA INTERN> 74.22623 108.23511 0.00000 38.55202 33.70606 DYNA EXTERN> -152.14042 -485.33536 0.00000 -272.04133 0.00000 DYNA PRESS> 0.00000 -93.68306 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 -411.14793 248.20601 -659.35393 300.60877 DYNA PROP> 20.44602 -408.50958 254.88059 2.63835 446.39872 DYNA INTERN> 83.71296 112.28962 0.00000 29.20039 30.42786 DYNA EXTERN> -164.48567 -474.69819 0.00000 -275.80090 0.00000 DYNA PRESS> 0.00000 -297.59914 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 -410.93735 250.64854 -661.58590 303.56699 DYNA PROP> 20.10140 -408.41059 257.25550 2.52676 164.39855 DYNA INTERN> 74.63885 102.79477 0.00000 28.29744 41.38187 DYNA EXTERN> -145.27324 -492.43493 0.00000 -270.99065 0.00000 DYNA PRESS> 0.00000 -109.59903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.18809 246.45406 -653.64214 298.48694 AVER PROP> 20.80675 -404.92604 253.23860 2.26205 270.33951 AVER INTERN> 79.07562 109.64203 0.00000 35.11306 34.11674 AVER EXTERN> -158.34267 -482.41208 0.00000 -270.83485 0.00000 AVER PRESS> 0.00000 -180.22634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 876.00000 4.34429 8.58717 8.41856 10.40014 FLUC PROP> 0.55109 4.33380 8.41802 0.34419 261.13819 FLUC INTERN> 5.95480 6.85444 0.00000 4.32352 4.09257 FLUC EXTERN> 7.03770 6.17120 0.00000 2.63375 0.00000 FLUC PRESS> 0.00000 174.09213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.28265992E-02 -1.28265992E-02 E AT STEP 0 : -398.50632 -398.50632 CORR. COEFFICIENT : -0.85438109 -0.85438109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.93735 250.64854 -661.58590 303.56699 DYNA PROP> 20.10140 -407.63967 257.25550 3.29768 164.39855 DYNA INTERN> 74.63885 102.79477 0.00000 28.29744 41.38187 DYNA EXTERN> -145.27324 -492.43493 0.00000 -270.99065 0.00000 DYNA PRESS> 0.00000 -109.59903 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 -410.42776 245.26385 -655.69161 297.04545 DYNA PROP> 20.64050 -408.31429 252.29898 2.11347 148.33490 DYNA INTERN> 75.62037 103.83875 0.00000 36.47673 39.91313 DYNA EXTERN> -156.09379 -487.12994 0.00000 -268.31686 0.00000 DYNA PRESS> 0.00000 -98.88993 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 -411.08973 240.50731 -651.59704 291.28468 DYNA PROP> 19.98882 -408.28175 246.98670 2.80798 84.26206 DYNA INTERN> 76.26135 111.02350 0.00000 33.44799 41.02349 DYNA EXTERN> -160.10978 -483.09288 0.00000 -270.15072 0.00000 DYNA PRESS> 0.00000 -56.17471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.08973 240.50731 -651.59704 291.28468 DYNA PROP> 19.98882 -409.07857 246.98670 2.01117 84.26206 DYNA INTERN> 76.26135 111.02350 0.00000 33.44799 41.02349 DYNA EXTERN> -160.10978 -483.09288 0.00000 -270.15072 0.00000 DYNA PRESS> 0.00000 -56.17471 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 -410.54946 238.65138 -649.20084 289.03692 DYNA PROP> 21.13629 -408.38739 245.88255 2.16206 377.91290 DYNA INTERN> 80.40759 106.79483 0.00000 38.61789 38.24865 DYNA EXTERN> -155.14752 -486.36318 0.00000 -271.75911 0.00000 DYNA PRESS> 0.00000 -251.94193 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 -411.33442 256.85604 -668.19046 311.08505 DYNA PROP> 19.88126 -408.28972 263.05155 3.04470 547.72214 DYNA INTERN> 76.62326 103.64474 0.00000 37.36931 29.37201 DYNA EXTERN> -155.30788 -486.94674 0.00000 -272.94516 0.00000 DYNA PRESS> 0.00000 -365.14810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.33442 256.85604 -668.19046 311.08505 DYNA PROP> 19.88126 -407.50835 263.05155 3.82606 547.72214 DYNA INTERN> 76.62326 103.64474 0.00000 37.36931 29.37201 DYNA EXTERN> -155.30788 -486.94674 0.00000 -272.94516 0.00000 DYNA PRESS> 0.00000 -365.14810 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 -410.71214 247.83996 -658.55209 300.16544 DYNA PROP> 21.29874 -408.37876 254.69589 2.33338 -11.65222 DYNA INTERN> 84.20545 90.22308 0.00000 33.14730 33.98577 DYNA EXTERN> -135.74048 -492.36367 0.00000 -272.00955 0.00000 DYNA PRESS> 0.00000 7.76814 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 -410.39746 238.63602 -649.03349 289.01831 DYNA PROP> 21.45173 -408.38513 245.75641 2.01233 308.10646 DYNA INTERN> 83.20698 108.92001 0.00000 41.31887 35.77283 DYNA EXTERN> -161.97791 -483.76647 0.00000 -272.50779 0.00000 DYNA PRESS> 0.00000 -205.40431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.39746 238.63602 -649.03349 289.01831 DYNA PROP> 21.45173 -407.71325 245.75641 2.68421 308.10646 DYNA INTERN> 83.20698 108.92001 0.00000 41.31887 35.77283 DYNA EXTERN> -161.97791 -483.76647 0.00000 -272.50779 0.00000 DYNA PRESS> 0.00000 -205.40431 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 -411.10060 262.25975 -673.36035 317.62963 DYNA PROP> 20.38608 -408.47853 268.86386 2.62207 523.80841 DYNA INTERN> 85.13477 104.02948 0.00000 27.90768 34.12029 DYNA EXTERN> -166.24390 -483.20579 0.00000 -275.10287 0.00000 DYNA PRESS> 0.00000 -349.20561 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 -410.38419 233.53139 -643.91558 282.83596 DYNA PROP> 21.33977 -408.46322 240.65389 1.92097 365.32811 DYNA INTERN> 88.13965 111.02478 0.00000 36.13050 33.88734 DYNA EXTERN> -165.20940 -476.70764 0.00000 -271.18082 0.00000 DYNA PRESS> 0.00000 -243.55207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38419 233.53139 -643.91558 282.83596 DYNA PROP> 21.33977 -409.82934 240.65389 0.55485 365.32811 DYNA INTERN> 88.13965 111.02478 0.00000 36.13050 33.88734 DYNA EXTERN> -165.20940 -476.70764 0.00000 -271.18082 0.00000 DYNA PRESS> 0.00000 -243.55207 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 -411.01595 258.27372 -669.28966 312.80204 DYNA PROP> 20.28581 -408.26597 264.61088 2.74998 170.07483 DYNA INTERN> 75.02121 102.47360 0.00000 26.00545 34.71034 DYNA EXTERN> -159.57131 -476.70691 0.00000 -271.22204 0.00000 DYNA PRESS> 0.00000 -113.38322 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 -410.71858 247.89310 -658.61168 300.22980 DYNA PROP> 20.40463 -408.27166 254.49118 2.44692 -111.22740 DYNA INTERN> 72.94956 108.51524 0.00000 32.91116 43.43512 DYNA EXTERN> -154.14976 -489.94673 0.00000 -272.32628 0.00000 DYNA PRESS> 0.00000 74.15160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.64184 242.76856 -653.41040 294.02333 AVER PROP> 20.98828 -408.35417 249.63506 2.28767 243.45295 AVER INTERN> 80.74832 108.61170 0.00000 34.19406 36.32295 AVER EXTERN> -157.95639 -484.32147 0.00000 -271.00956 0.00000 AVER PRESS> 0.00000 -162.30197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 878.00000 0.35032 8.45903 8.69709 10.24496 FLUC PROP> 0.57517 0.09182 8.23559 0.36722 244.88349 FLUC INTERN> 6.02452 6.51071 0.00000 4.10422 4.49964 FLUC EXTERN> 6.12452 5.80948 0.00000 2.02172 0.00000 FLUC PRESS> 0.00000 163.25566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.33838450E-05 -5.33838450E-05 E AT STEP 0 : -408.32745 -408.32745 CORR. COEFFICIENT : -0.16783520 -0.16783520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.71858 247.89310 -658.61168 300.22980 DYNA PROP> 20.40463 -410.70544 254.49118 0.01315 -111.22740 DYNA INTERN> 72.94956 108.51524 0.00000 32.91116 43.43512 DYNA EXTERN> -154.14976 -489.94673 0.00000 -272.32628 0.00000 DYNA PRESS> 0.00000 74.15160 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 -410.92647 248.42887 -659.35534 300.87868 DYNA PROP> 20.59688 -408.38550 254.96180 2.54097 166.62684 DYNA INTERN> 78.29240 106.53281 0.00000 31.39487 35.96582 DYNA EXTERN> -155.67490 -486.47784 0.00000 -269.38850 0.00000 DYNA PRESS> 0.00000 -111.08456 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 -410.81084 238.32831 -649.13914 288.64563 DYNA PROP> 20.41240 -408.49588 244.85597 2.31496 483.47509 DYNA INTERN> 74.54580 114.97000 0.00000 37.51641 32.52814 DYNA EXTERN> -152.84885 -481.90657 0.00000 -273.94408 0.00000 DYNA PRESS> 0.00000 -322.31673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.81084 238.32831 -649.13914 288.64563 DYNA PROP> 20.41240 -409.04565 244.85597 1.76519 483.47509 DYNA INTERN> 74.54580 114.97000 0.00000 37.51641 32.52814 DYNA EXTERN> -152.84885 -481.90657 0.00000 -273.94408 0.00000 DYNA PRESS> 0.00000 -322.31673 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 -411.11929 240.60362 -651.72291 291.40132 DYNA PROP> 20.09920 -408.37468 246.84551 2.74461 404.88603 DYNA INTERN> 80.83813 106.73852 0.00000 33.39829 40.27595 DYNA EXTERN> -168.23689 -473.18176 0.00000 -271.55515 0.00000 DYNA PRESS> 0.00000 -269.92402 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 -410.25673 239.26723 -649.52396 289.78278 DYNA PROP> 21.71209 -408.56802 246.44607 1.68872 367.28820 DYNA INTERN> 87.65073 100.67635 0.00000 36.06846 38.68468 DYNA EXTERN> -151.10289 -488.51297 0.00000 -272.98833 0.00000 DYNA PRESS> 0.00000 -244.85880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.25673 239.26723 -649.52396 289.78278 DYNA PROP> 21.71209 -410.89669 246.44607 -0.63995 367.28820 DYNA INTERN> 87.65073 100.67635 0.00000 36.06846 38.68468 DYNA EXTERN> -151.10289 -488.51297 0.00000 -272.98833 0.00000 DYNA PRESS> 0.00000 -244.85880 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 -411.28612 243.89794 -655.18406 295.39116 DYNA PROP> 19.53397 -408.56790 250.15539 2.71822 24.81075 DYNA INTERN> 70.49108 121.75566 0.00000 36.08260 37.67471 DYNA EXTERN> -161.44194 -484.04588 0.00000 -275.70029 0.00000 DYNA PRESS> 0.00000 -16.54050 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 -410.30080 231.90780 -642.20860 280.86959 DYNA PROP> 20.80676 -408.53216 238.93788 1.76864 20.64224 DYNA INTERN> 72.59258 110.10803 0.00000 36.67885 34.37370 DYNA EXTERN> -139.46036 -488.35426 0.00000 -268.14714 0.00000 DYNA PRESS> 0.00000 -13.76149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30080 231.90780 -642.20860 280.86959 DYNA PROP> 20.80676 -410.06197 238.93788 0.23883 20.64224 DYNA INTERN> 72.59258 110.10803 0.00000 36.67885 34.37370 DYNA EXTERN> -139.46036 -488.35426 0.00000 -268.14714 0.00000 DYNA PRESS> 0.00000 -13.76149 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 -411.43955 251.37138 -662.81093 304.44244 DYNA PROP> 19.64535 -408.41626 257.37440 3.02329 337.16305 DYNA INTERN> 74.76932 101.18306 0.00000 40.21148 35.35328 DYNA EXTERN> -157.49731 -480.70536 0.00000 -276.12541 0.00000 DYNA PRESS> 0.00000 -224.77537 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 -410.71063 246.15844 -656.86907 298.12890 DYNA PROP> 20.54600 -408.37443 252.89207 2.33620 647.02556 DYNA INTERN> 78.87782 108.46995 0.00000 31.08660 35.80082 DYNA EXTERN> -166.50602 -471.12248 0.00000 -273.47576 0.00000 DYNA PRESS> 0.00000 -431.35037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.71063 246.15844 -656.86907 298.12890 DYNA PROP> 20.54600 -407.92260 252.89207 2.78804 647.02556 DYNA INTERN> 78.87782 108.46995 0.00000 31.08660 35.80082 DYNA EXTERN> -166.50602 -471.12248 0.00000 -273.47576 0.00000 DYNA PRESS> 0.00000 -431.35037 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 -410.41038 250.55006 -660.96044 303.44771 DYNA PROP> 21.16324 -408.30968 257.60543 2.10070 943.98319 DYNA INTERN> 94.50033 94.39181 0.00000 32.39220 36.79021 DYNA EXTERN> -164.95436 -481.01390 0.00000 -273.06673 0.00000 DYNA PRESS> 0.00000 -629.32212 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 -410.58880 242.66210 -653.25090 293.89440 DYNA PROP> 21.02440 -408.12211 249.50820 2.46670 474.12130 DYNA INTERN> 75.73636 104.99806 0.00000 32.09149 39.66455 DYNA EXTERN> -156.14946 -479.32924 0.00000 -270.26267 0.00000 DYNA PRESS> 0.00000 -316.08087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.67638 243.41315 -654.08953 294.80402 AVER PROP> 20.72918 -408.42806 250.15530 2.24832 255.16740 AVER INTERN> 78.26077 107.04220 0.00000 33.58360 37.94583 AVER EXTERN> -155.99825 -482.84126 0.00000 -272.08242 0.00000 AVER PRESS> 0.00000 -170.11160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 880.00000 0.37834 8.79851 9.02115 10.65611 FLUC PROP> 0.65908 0.10805 8.59562 0.40541 298.53682 FLUC INTERN> 6.37120 6.97800 0.00000 4.02230 4.28202 FLUC EXTERN> 7.11233 6.21769 0.00000 2.15036 0.00000 FLUC PRESS> 0.00000 199.02454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.21691581E-04 1.21691581E-04 E AT STEP 0 : -408.48897 -408.48897 CORR. COEFFICIENT : 0.32511411 0.32511411 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58880 242.66210 -653.25090 293.89440 DYNA PROP> 21.02440 -407.32122 249.50820 3.26759 474.12130 DYNA INTERN> 75.73636 104.99806 0.00000 32.09149 39.66455 DYNA EXTERN> -156.14946 -479.32924 0.00000 -270.26267 0.00000 DYNA PRESS> 0.00000 -316.08087 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 -410.06585 225.79016 -635.85601 273.46035 DYNA PROP> 21.96890 -408.17669 233.16839 1.88917 598.08684 DYNA INTERN> 96.51161 110.57284 0.00000 32.73457 30.67940 DYNA EXTERN> -157.66468 -475.84871 0.00000 -272.84103 0.00000 DYNA PRESS> 0.00000 -398.72456 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 -410.53319 250.09397 -660.62716 302.89533 DYNA PROP> 21.03608 -408.07798 257.02560 2.45521 -67.27908 DYNA INTERN> 71.40519 115.60229 0.00000 30.40759 38.00301 DYNA EXTERN> -159.64532 -483.63935 0.00000 -272.76058 0.00000 DYNA PRESS> 0.00000 44.85272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03676 OLD TEMPERATURE - 302.8953 NEW TEMPERATURE - 325.5727 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9116577 VELOCITY : 1.27791169E-15 1.49706704E-14 3.73769912E-03 ANGULAR MOMENTUM : -218.24707 343.94966 5.60746869E-10 KINETIC ENERGY : 2.45680952E-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> 440200 880.40000 -391.99976 268.62740 -660.62716 325.34166 DYNA PROP> 21.03608 -389.68650 275.56459 2.31326 -64.90881 DYNA INTERN> 71.40519 115.60229 0.00000 30.40759 38.00301 DYNA EXTERN> -159.64532 -483.63935 0.00000 -272.76058 0.00000 DYNA PRESS> 0.00000 43.27254 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 -391.86189 246.98866 -638.85055 299.13441 DYNA PROP> 21.18722 -389.21769 253.98812 2.64420 -142.38923 DYNA INTERN> 91.61182 101.61518 0.00000 37.80203 39.92136 DYNA EXTERN> -150.41629 -492.27061 0.00000 -267.11403 0.00000 DYNA PRESS> 0.00000 94.92616 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 -391.39968 255.63373 -647.03341 309.60468 DYNA PROP> 21.84444 -389.20063 262.97441 2.19905 640.78666 DYNA INTERN> 88.40256 104.11929 0.00000 39.68877 37.40817 DYNA EXTERN> -156.13665 -496.67221 0.00000 -263.84334 0.00000 DYNA PRESS> 0.00000 -427.19110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99123 OLD TEMPERATURE - 309.6047 NEW TEMPERATURE - 304.1951 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9166511 VELOCITY : -2.83915840E-15 1.76806613E-15 -1.83366568E-03 ANGULAR MOMENTUM : 9.9564968 13.090832 -1.08528506E-10 KINETIC ENERGY : 5.91293522E-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> 440400 880.80000 -395.87235 251.16106 -647.03341 304.18771 DYNA PROP> 21.84444 -393.42507 258.50068 2.44728 640.22971 DYNA INTERN> 88.40256 104.11929 0.00000 39.68877 37.40817 DYNA EXTERN> -156.13665 -496.67221 0.00000 -263.84334 0.00000 DYNA PRESS> 0.00000 -426.81981 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 -396.18836 238.73750 -634.92587 289.14122 DYNA PROP> 21.65570 -394.01828 245.98923 2.17008 310.30704 DYNA INTERN> 78.22076 123.80452 0.00000 34.76159 40.53879 DYNA EXTERN> -154.49312 -490.68171 0.00000 -267.07669 0.00000 DYNA PRESS> 0.00000 -206.87136 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 -396.18886 251.33455 -647.52342 304.39784 DYNA PROP> 20.91410 -394.02777 258.63782 2.16110 -10.99883 DYNA INTERN> 72.79246 115.14924 0.00000 42.88882 32.47544 DYNA EXTERN> -161.63792 -476.46179 0.00000 -272.72967 0.00000 DYNA PRESS> 0.00000 7.33255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98840 OLD TEMPERATURE - 304.3978 NEW TEMPERATURE - 297.3760 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9247340 VELOCITY : 6.79609495E-15 -1.01751319E-15 -2.22242531E-03 ANGULAR MOMENTUM : -1.2131534 -52.336714 -3.93818266E-11 KINETIC ENERGY : 8.68594665E-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> 440600 881.20000 -401.99781 245.52560 -647.52342 297.36246 DYNA PROP> 20.91410 -399.55911 252.82676 2.43870 -11.81780 DYNA INTERN> 72.79246 115.14924 0.00000 42.88882 32.47544 DYNA EXTERN> -161.63792 -476.46179 0.00000 -272.72967 0.00000 DYNA PRESS> 0.00000 7.87854 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 -402.67208 242.97177 -645.64385 294.26945 DYNA PROP> 20.70082 -399.97839 249.50025 2.69369 502.90795 DYNA INTERN> 84.89243 114.64549 0.00000 40.26078 33.49828 DYNA EXTERN> -162.25953 -484.41926 0.00000 -272.26204 0.00000 DYNA PRESS> 0.00000 -335.27197 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 -402.01477 241.62045 -643.63522 292.63283 DYNA PROP> 21.16210 -399.80787 248.57210 2.20690 -15.41902 DYNA INTERN> 72.30190 109.85373 0.00000 38.98477 35.96381 DYNA EXTERN> -143.75909 -486.78276 0.00000 -270.19758 0.00000 DYNA PRESS> 0.00000 10.27935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.01477 241.62045 -643.63522 292.63283 DYNA PROP> 21.16210 -399.10954 248.57210 2.90523 -15.41902 DYNA INTERN> 72.30190 109.85373 0.00000 38.98477 35.96381 DYNA EXTERN> -143.75909 -486.78276 0.00000 -270.19758 0.00000 DYNA PRESS> 0.00000 10.27935 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 -402.32403 239.69077 -642.01480 290.29575 DYNA PROP> 20.47113 -399.66920 246.13227 2.65483 832.68968 DYNA INTERN> 82.38305 108.34485 0.00000 39.83899 37.67939 DYNA EXTERN> -165.21765 -474.70943 0.00000 -270.33399 0.00000 DYNA PRESS> 0.00000 -555.12646 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 -402.32716 249.32827 -651.65544 301.96798 DYNA PROP> 20.55284 -399.74795 255.68660 2.57922 535.42934 DYNA INTERN> 77.67280 112.58020 0.00000 37.01070 35.74062 DYNA EXTERN> -168.54617 -473.75810 0.00000 -272.35550 0.00000 DYNA PRESS> 0.00000 -356.95290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.52783 245.43366 -645.96149 297.25111 AVER PROP> 21.18197 -398.19535 252.43104 2.33249 248.26677 AVER INTERN> 81.68756 108.52898 0.00000 37.40289 37.21673 AVER EXTERN> -154.58273 -486.76492 0.00000 -269.44999 0.00000 AVER PRESS> 0.00000 -165.51118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 882.00000 6.32870 9.34735 8.88248 11.32082 FLUC PROP> 0.67507 6.34498 9.18384 0.41759 299.09539 FLUC INTERN> 6.76771 7.39604 0.00000 3.99800 4.09362 FLUC EXTERN> 7.00934 6.74409 0.00000 2.42997 0.00000 FLUC PRESS> 0.00000 199.39693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89346538E-03 2.89346538E-03 E AT STEP 0 : -399.64353 -399.64353 CORR. COEFFICIENT : 0.13164279 0.13164279 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.32716 249.32827 -651.65544 301.96798 DYNA PROP> 20.55284 -399.58072 255.68660 2.74644 535.42934 DYNA INTERN> 77.67280 112.58020 0.00000 37.01070 35.74062 DYNA EXTERN> -168.54617 -473.75810 0.00000 -272.35550 0.00000 DYNA PRESS> 0.00000 -356.95290 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 -402.41615 254.37423 -656.79038 308.07927 DYNA PROP> 20.10395 -399.73742 260.64127 2.67873 -63.13695 DYNA INTERN> 80.29135 100.05664 0.00000 32.06368 30.59886 DYNA EXTERN> -155.71979 -472.50178 0.00000 -271.57934 0.00000 DYNA PRESS> 0.00000 42.09130 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 -401.97514 250.54788 -652.52302 303.44507 DYNA PROP> 20.97989 -399.71106 257.25808 2.26408 100.60890 DYNA INTERN> 79.64142 97.91788 0.00000 34.51720 39.97110 DYNA EXTERN> -163.72223 -470.76110 0.00000 -270.08729 0.00000 DYNA PRESS> 0.00000 -67.07260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.97514 250.54788 -652.52302 303.44507 DYNA PROP> 20.97989 -400.31785 257.25808 1.65729 100.60890 DYNA INTERN> 79.64142 97.91788 0.00000 34.51720 39.97110 DYNA EXTERN> -163.72223 -470.76110 0.00000 -270.08729 0.00000 DYNA PRESS> 0.00000 -67.07260 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 -402.32449 256.58514 -658.90963 310.75696 DYNA PROP> 20.60680 -399.64418 263.04563 2.68031 201.12808 DYNA INTERN> 79.27613 104.47892 0.00000 28.19742 37.20207 DYNA EXTERN> -153.83412 -487.93308 0.00000 -266.29698 0.00000 DYNA PRESS> 0.00000 -134.08538 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 -401.80982 252.09535 -653.90517 305.31925 DYNA PROP> 20.16547 -399.60667 259.01597 2.20315 121.47680 DYNA INTERN> 77.11307 109.81392 0.00000 36.14471 31.78561 DYNA EXTERN> -147.55336 -498.11516 0.00000 -263.09396 0.00000 DYNA PRESS> 0.00000 -80.98453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80982 252.09535 -653.90517 305.31925 DYNA PROP> 20.16547 -398.09690 259.01597 3.71292 121.47680 DYNA INTERN> 77.11307 109.81392 0.00000 36.14471 31.78561 DYNA EXTERN> -147.55336 -498.11516 0.00000 -263.09396 0.00000 DYNA PRESS> 0.00000 -80.98453 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 -401.99478 246.35559 -648.35036 298.36768 DYNA PROP> 21.05579 -399.61816 253.31402 2.37662 513.65369 DYNA INTERN> 81.41471 113.21864 0.00000 34.63872 37.90845 DYNA EXTERN> -168.26397 -480.89488 0.00000 -266.37203 0.00000 DYNA PRESS> 0.00000 -342.43579 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 -402.14984 254.67028 -656.82012 308.43782 DYNA PROP> 20.55144 -399.58413 261.37131 2.56571 199.51973 DYNA INTERN> 72.62909 112.60956 0.00000 29.48084 33.78164 DYNA EXTERN> -155.29749 -486.23907 0.00000 -263.78470 0.00000 DYNA PRESS> 0.00000 -133.01315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98539 OLD TEMPERATURE - 308.4378 NEW TEMPERATURE - 299.4938 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1343202 VELOCITY : 4.88784490E-15 5.88690391E-15 -4.72619803E-03 ANGULAR MOMENTUM : -1.8273562 -57.186557 -6.23094604E-11 KINETIC ENERGY : 3.92813711E-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> 441600 883.20000 -409.57697 247.24315 -656.82012 299.44263 DYNA PROP> 20.55144 -407.34564 253.94286 2.23133 198.72547 DYNA INTERN> 72.62909 112.60956 0.00000 29.48084 33.78164 DYNA EXTERN> -155.29749 -486.23907 0.00000 -263.78470 0.00000 DYNA PRESS> 0.00000 -132.48364 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 -409.79832 253.71877 -663.51709 307.28542 DYNA PROP> 19.99660 -407.22511 259.97283 2.57321 377.22036 DYNA INTERN> 70.77364 107.64926 0.00000 30.45686 33.51315 DYNA EXTERN> -156.37029 -484.58096 0.00000 -264.95874 0.00000 DYNA PRESS> 0.00000 -251.48024 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 -409.51727 245.11959 -654.63686 296.87073 DYNA PROP> 20.70042 -407.31190 251.87452 2.20537 287.19379 DYNA INTERN> 74.26964 107.12422 0.00000 37.48336 37.91091 DYNA EXTERN> -157.48565 -487.68324 0.00000 -266.25609 0.00000 DYNA PRESS> 0.00000 -191.46253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.51727 245.11959 -654.63686 296.87073 DYNA PROP> 20.70042 -408.05574 251.87452 1.46153 287.19379 DYNA INTERN> 74.26964 107.12422 0.00000 37.48336 37.91091 DYNA EXTERN> -157.48565 -487.68324 0.00000 -266.25609 0.00000 DYNA PRESS> 0.00000 -191.46253 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 -409.71494 240.95703 -650.67197 291.82935 DYNA PROP> 20.65411 -407.29364 247.42608 2.42130 35.88421 DYNA INTERN> 79.46712 97.77214 0.00000 34.29001 36.29038 DYNA EXTERN> -149.10074 -480.38271 0.00000 -269.00816 0.00000 DYNA PRESS> 0.00000 -23.92281 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 -409.76622 240.84053 -650.60675 291.68825 DYNA PROP> 20.37191 -407.46162 247.27974 2.30460 628.04166 DYNA INTERN> 78.32602 112.94258 0.00000 46.49260 32.73848 DYNA EXTERN> -170.33238 -479.30330 0.00000 -271.47076 0.00000 DYNA PRESS> 0.00000 -418.69444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.99165 247.13474 -652.12639 299.31133 AVER PROP> 20.82040 -402.73482 253.90783 2.25683 250.25107 AVER INTERN> 78.83735 107.81709 0.00000 33.83056 34.64408 AVER EXTERN> -157.54526 -482.47756 0.00000 -267.23264 0.00000 AVER PRESS> 0.00000 -166.83405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 884.00000 3.74319 8.70266 8.90402 10.54001 FLUC PROP> 0.62437 3.74871 8.52551 0.38105 245.47867 FLUC INTERN> 5.74718 7.21740 0.00000 4.02350 3.88812 FLUC EXTERN> 7.11840 8.10640 0.00000 3.02881 0.00000 FLUC PRESS> 0.00000 163.65245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09644270E-02 -1.09644270E-02 E AT STEP 0 : -397.24713 -397.24713 CORR. COEFFICIENT : -0.84433228 -0.84433228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76622 240.84053 -650.60675 291.68825 DYNA PROP> 20.37191 -409.52871 247.27974 0.23752 628.04166 DYNA INTERN> 78.32602 112.94258 0.00000 46.49260 32.73848 DYNA EXTERN> -170.33238 -479.30330 0.00000 -271.47076 0.00000 DYNA PRESS> 0.00000 -418.69444 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 -409.55613 241.17368 -650.72981 292.09174 DYNA PROP> 20.87670 -407.56158 248.02479 1.99456 47.73932 DYNA INTERN> 75.72350 108.87069 0.00000 44.03976 29.70213 DYNA EXTERN> -155.95283 -480.46640 0.00000 -272.64666 0.00000 DYNA PRESS> 0.00000 -31.82621 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 -409.53066 232.21720 -641.74786 281.24431 DYNA PROP> 21.39379 -407.53236 239.22438 1.99830 661.62188 DYNA INTERN> 85.16747 116.11564 0.00000 32.07322 33.00431 DYNA EXTERN> -148.48713 -485.71157 0.00000 -273.90980 0.00000 DYNA PRESS> 0.00000 -441.08126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.53066 232.21720 -641.74786 281.24431 DYNA PROP> 21.39379 -408.80431 239.22438 0.72634 661.62188 DYNA INTERN> 85.16747 116.11564 0.00000 32.07322 33.00431 DYNA EXTERN> -148.48713 -485.71157 0.00000 -273.90980 0.00000 DYNA PRESS> 0.00000 -441.08126 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 -409.62619 238.77348 -648.39968 289.18480 DYNA PROP> 20.48838 -407.48082 245.49680 2.14538 181.61873 DYNA INTERN> 78.43265 117.30164 0.00000 27.77907 37.86781 DYNA EXTERN> -163.11117 -475.84867 0.00000 -270.82100 0.00000 DYNA PRESS> 0.00000 -121.07915 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 -409.44199 241.57583 -651.01782 292.57879 DYNA PROP> 20.60771 -407.29432 248.32974 2.14767 137.53677 DYNA INTERN> 74.79226 106.11444 0.00000 31.35373 38.24694 DYNA EXTERN> -157.68595 -474.68750 0.00000 -269.15174 0.00000 DYNA PRESS> 0.00000 -91.69118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.44199 241.57583 -651.01782 292.57879 DYNA PROP> 20.60771 -406.49942 248.32974 2.94257 137.53677 DYNA INTERN> 74.79226 106.11444 0.00000 31.35373 38.24694 DYNA EXTERN> -157.68595 -474.68750 0.00000 -269.15174 0.00000 DYNA PRESS> 0.00000 -91.69118 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 -409.89591 245.16994 -655.06585 296.93171 DYNA PROP> 19.74600 -407.25899 251.48663 2.63692 -171.79449 DYNA INTERN> 69.50966 92.05245 0.00000 31.81901 32.87504 DYNA EXTERN> -140.11952 -478.64663 0.00000 -262.55585 0.00000 DYNA PRESS> 0.00000 114.52966 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 -409.55552 245.75552 -655.31104 297.64092 DYNA PROP> 20.82472 -407.19015 252.55263 2.36537 206.38549 DYNA INTERN> 77.38672 108.56393 0.00000 27.51538 33.93227 DYNA EXTERN> -166.51607 -469.01061 0.00000 -267.18265 0.00000 DYNA PRESS> 0.00000 -137.59032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.55552 245.75552 -655.31104 297.64092 DYNA PROP> 20.82472 -404.94754 252.55263 4.60798 206.38549 DYNA INTERN> 77.38672 108.56393 0.00000 27.51538 33.93227 DYNA EXTERN> -166.51607 -469.01061 0.00000 -267.18265 0.00000 DYNA PRESS> 0.00000 -137.59032 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 -409.21390 240.66045 -649.87435 291.47015 DYNA PROP> 21.42114 -407.37814 247.78893 1.83576 127.78970 DYNA INTERN> 85.32083 107.52410 0.00000 28.19766 39.84214 DYNA EXTERN> -146.24926 -499.85925 0.00000 -264.65056 0.00000 DYNA PRESS> 0.00000 -85.19314 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 -408.91981 249.64373 -658.56354 302.35003 DYNA PROP> 21.62996 -407.33693 256.95403 1.58289 487.99771 DYNA INTERN> 91.68315 99.12459 0.00000 39.18026 35.25766 DYNA EXTERN> -164.87256 -492.43154 0.00000 -266.50511 0.00000 DYNA PRESS> 0.00000 -325.33181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.91981 249.64373 -658.56354 302.35003 DYNA PROP> 21.62996 -406.00774 256.95403 2.91208 487.99771 DYNA INTERN> 91.68315 99.12459 0.00000 39.18026 35.25766 DYNA EXTERN> -164.87256 -492.43154 0.00000 -266.50511 0.00000 DYNA PRESS> 0.00000 -325.33181 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 -409.31561 240.47743 -649.79303 291.24848 DYNA PROP> 21.11945 -407.22984 247.35616 2.08577 475.57186 DYNA INTERN> 90.10082 114.17912 0.00000 35.71271 33.84183 DYNA EXTERN> -167.71680 -490.97232 0.00000 -264.93839 0.00000 DYNA PRESS> 0.00000 -317.04790 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 -408.96983 234.58314 -643.55297 284.10976 DYNA PROP> 21.03983 -407.06114 241.53191 1.90869 -4.76626 DYNA INTERN> 78.62555 114.05435 0.00000 38.66006 38.91870 DYNA EXTERN> -166.35597 -485.77442 0.00000 -261.68122 0.00000 DYNA PRESS> 0.00000 3.17751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.57099 243.49086 -653.06185 294.89813 AVER PROP> 20.76493 -407.33354 250.20294 2.23745 254.55092 AVER INTERN> 79.26800 107.66057 0.00000 33.39215 35.34868 AVER EXTERN> -157.25090 -483.72519 0.00000 -267.75517 0.00000 AVER PRESS> 0.00000 -169.70061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 886.00000 0.33463 8.12741 8.29310 9.84332 FLUC PROP> 0.58796 0.12809 7.95813 0.33839 255.91004 FLUC INTERN> 5.84850 6.37345 0.00000 5.39879 4.12492 FLUC EXTERN> 6.52192 7.60890 0.00000 3.84156 0.00000 FLUC PRESS> 0.00000 170.60669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.51127557E-04 3.51127557E-04 E AT STEP 0 : -407.50928 -407.50928 CORR. COEFFICIENT : 0.79133685 0.79133685 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.96983 234.58314 -643.55297 284.10976 DYNA PROP> 21.03983 -406.98603 241.53191 1.98380 -4.76626 DYNA INTERN> 78.62555 114.05435 0.00000 38.66006 38.91870 DYNA EXTERN> -166.35597 -485.77442 0.00000 -261.68122 0.00000 DYNA PRESS> 0.00000 3.17751 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 -409.83154 257.43317 -667.26472 311.78403 DYNA PROP> 20.16277 -407.04779 263.75160 2.78375 446.23632 DYNA INTERN> 78.85583 105.02574 0.00000 36.65207 34.66807 DYNA EXTERN> -158.60892 -502.13372 0.00000 -261.72378 0.00000 DYNA PRESS> 0.00000 -297.49088 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 -409.36002 253.61996 -662.97998 307.16575 DYNA PROP> 21.07636 -407.27087 260.56282 2.08915 282.86126 DYNA INTERN> 81.28359 101.07218 0.00000 36.47369 29.47927 DYNA EXTERN> -154.87459 -489.99727 0.00000 -266.41685 0.00000 DYNA PRESS> 0.00000 -188.57417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.36002 253.61996 -662.97998 307.16575 DYNA PROP> 21.07636 -408.56928 260.56282 0.79074 282.86126 DYNA INTERN> 81.28359 101.07218 0.00000 36.47369 29.47927 DYNA EXTERN> -154.87459 -489.99727 0.00000 -266.41685 0.00000 DYNA PRESS> 0.00000 -188.57417 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 -409.37559 239.58296 -648.95854 290.16517 DYNA PROP> 20.87691 -407.31394 246.51956 2.06165 254.47958 DYNA INTERN> 88.07423 109.26393 0.00000 24.87706 34.46535 DYNA EXTERN> -166.27168 -470.98983 0.00000 -268.37760 0.00000 DYNA PRESS> 0.00000 -169.65305 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 -409.69192 240.95508 -650.64700 291.82698 DYNA PROP> 20.59181 -407.24073 247.51474 2.45120 110.40814 DYNA INTERN> 79.40426 110.65273 0.00000 32.03661 39.16874 DYNA EXTERN> -156.94271 -485.54812 0.00000 -269.41852 0.00000 DYNA PRESS> 0.00000 -73.60543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69192 240.95508 -650.64700 291.82698 DYNA PROP> 20.59181 -407.08378 247.51474 2.60814 110.40814 DYNA INTERN> 79.40426 110.65273 0.00000 32.03661 39.16874 DYNA EXTERN> -156.94271 -485.54812 0.00000 -269.41852 0.00000 DYNA PRESS> 0.00000 -73.60543 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 -409.75462 263.37533 -673.12995 318.98073 DYNA PROP> 19.94092 -407.12670 269.48696 2.62791 218.15364 DYNA INTERN> 78.25718 98.75513 0.00000 27.65047 36.86152 DYNA EXTERN> -156.96534 -489.70817 0.00000 -267.98073 0.00000 DYNA PRESS> 0.00000 -145.43576 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 -409.46971 234.47300 -643.94271 283.97637 DYNA PROP> 20.44876 -407.21126 240.86301 2.25846 223.72233 DYNA INTERN> 76.42423 125.67387 0.00000 34.45493 28.56736 DYNA EXTERN> -158.96161 -482.34495 0.00000 -267.75654 0.00000 DYNA PRESS> 0.00000 -149.14822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.46971 234.47300 -643.94271 283.97637 DYNA PROP> 20.44876 -408.73832 240.86301 0.73139 223.72233 DYNA INTERN> 76.42423 125.67387 0.00000 34.45493 28.56736 DYNA EXTERN> -158.96161 -482.34495 0.00000 -267.75654 0.00000 DYNA PRESS> 0.00000 -149.14822 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 -409.46505 241.74944 -651.21449 292.78906 DYNA PROP> 20.35194 -407.13164 248.02223 2.33341 262.42870 DYNA INTERN> 77.55891 100.84620 0.00000 41.29146 38.43816 DYNA EXTERN> -156.31059 -486.69458 0.00000 -266.34405 0.00000 DYNA PRESS> 0.00000 -174.95247 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 -409.24204 242.47779 -651.71983 293.67118 DYNA PROP> 21.15013 -407.30059 249.39789 1.94145 357.14368 DYNA INTERN> 83.55100 107.93625 0.00000 33.35495 26.48028 DYNA EXTERN> -151.18727 -482.91301 0.00000 -268.94203 0.00000 DYNA PRESS> 0.00000 -238.09579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.24204 242.47779 -651.71983 293.67118 DYNA PROP> 21.15013 -408.85597 249.39789 0.38607 357.14368 DYNA INTERN> 83.55100 107.93625 0.00000 33.35495 26.48028 DYNA EXTERN> -151.18727 -482.91301 0.00000 -268.94203 0.00000 DYNA PRESS> 0.00000 -238.09579 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 -409.80276 263.95375 -673.75651 319.68127 DYNA PROP> 20.60182 -407.33879 270.51567 2.46397 694.99234 DYNA INTERN> 90.54026 108.53192 0.00000 28.34772 24.45022 DYNA EXTERN> -173.15415 -481.50510 0.00000 -270.96737 0.00000 DYNA PRESS> 0.00000 -463.32822 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 -409.06267 230.07173 -639.13440 278.64588 DYNA PROP> 20.94534 -407.20309 237.19424 1.85958 196.37464 DYNA INTERN> 79.79836 127.07233 0.00000 25.90172 43.26091 DYNA EXTERN> -161.77002 -487.07866 0.00000 -266.31903 0.00000 DYNA PRESS> 0.00000 -130.91643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.45236 244.46546 -653.91782 296.07850 AVER PROP> 20.69905 -407.22954 251.13515 2.22282 246.51031 AVER INTERN> 80.51504 109.11100 0.00000 33.03739 34.74047 AVER EXTERN> -155.89102 -488.41060 0.00000 -267.02010 0.00000 AVER PRESS> 0.00000 -164.34021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 888.00000 0.36588 9.16325 9.37926 11.09785 FLUC PROP> 0.59940 0.09698 8.96801 0.38114 263.68720 FLUC INTERN> 5.74925 6.77913 0.00000 4.84224 4.06327 FLUC EXTERN> 6.48308 6.63100 0.00000 2.57154 0.00000 FLUC PRESS> 0.00000 175.79147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01045032E-04 -1.01045032E-04 E AT STEP 0 : -407.17896 -407.17896 CORR. COEFFICIENT : -0.30078945 -0.30078945 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.06267 230.07173 -639.13440 278.64588 DYNA PROP> 20.94534 -408.17085 237.19424 0.89182 196.37464 DYNA INTERN> 79.79836 127.07233 0.00000 25.90172 43.26091 DYNA EXTERN> -161.77002 -487.07866 0.00000 -266.31903 0.00000 DYNA PRESS> 0.00000 -130.91643 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 -409.30391 254.50803 -663.81194 308.24132 DYNA PROP> 20.43004 -407.16079 261.28374 2.14311 344.34292 DYNA INTERN> 78.73710 109.76968 0.00000 29.61943 31.00045 DYNA EXTERN> -161.54382 -482.29033 0.00000 -269.10444 0.00000 DYNA PRESS> 0.00000 -229.56195 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 -409.12306 237.51517 -646.63824 287.66082 DYNA PROP> 21.58920 -407.16686 244.50082 1.95620 516.36832 DYNA INTERN> 89.67906 99.99501 0.00000 28.69632 39.58422 DYNA EXTERN> -159.52885 -478.20621 0.00000 -266.85778 0.00000 DYNA PRESS> 0.00000 -344.24555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.12306 237.51517 -646.63824 287.66082 DYNA PROP> 21.58920 -404.31804 244.50082 4.80503 516.36832 DYNA INTERN> 89.67906 99.99501 0.00000 28.69632 39.58422 DYNA EXTERN> -159.52885 -478.20621 0.00000 -266.85778 0.00000 DYNA PRESS> 0.00000 -344.24555 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 -409.36427 241.23399 -650.59826 292.16478 DYNA PROP> 20.71178 -407.14697 247.87987 2.21730 -141.77084 DYNA INTERN> 78.72141 110.60003 0.00000 34.76502 33.05880 DYNA EXTERN> -151.42264 -491.65984 0.00000 -264.66104 0.00000 DYNA PRESS> 0.00000 94.51389 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 -409.31249 236.79906 -646.11155 286.79352 DYNA PROP> 20.65446 -406.99639 243.53344 2.31609 319.40529 DYNA INTERN> 79.19521 109.03509 0.00000 33.43431 36.39579 DYNA EXTERN> -156.49037 -484.73883 0.00000 -262.94274 0.00000 DYNA PRESS> 0.00000 -212.93686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31249 236.79906 -646.11155 286.79352 DYNA PROP> 20.65446 -405.97137 243.53344 3.34112 319.40529 DYNA INTERN> 79.19521 109.03509 0.00000 33.43431 36.39579 DYNA EXTERN> -156.49037 -484.73883 0.00000 -262.94274 0.00000 DYNA PRESS> 0.00000 -212.93686 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 -409.13530 247.77213 -656.90743 300.08329 DYNA PROP> 20.93633 -407.01910 254.77045 2.11621 159.87108 DYNA INTERN> 83.56654 103.73223 0.00000 27.18824 37.60530 DYNA EXTERN> -149.22909 -498.79426 0.00000 -260.97639 0.00000 DYNA PRESS> 0.00000 -106.58072 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 -409.10295 238.21217 -647.31512 288.50497 DYNA PROP> 20.87974 -407.02486 245.03355 2.07809 577.88782 DYNA INTERN> 81.40884 109.43451 0.00000 37.20920 38.02955 DYNA EXTERN> -149.64920 -502.92314 0.00000 -260.82487 0.00000 DYNA PRESS> 0.00000 -385.25855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.10295 238.21217 -647.31512 288.50497 DYNA PROP> 20.87974 -408.42588 245.03355 0.67707 577.88782 DYNA INTERN> 81.40884 109.43451 0.00000 37.20920 38.02955 DYNA EXTERN> -149.64920 -502.92314 0.00000 -260.82487 0.00000 DYNA PRESS> 0.00000 -385.25855 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 -410.06223 271.73781 -681.80003 329.10875 DYNA PROP> 19.44680 -407.02820 277.74332 3.03403 -59.22980 DYNA INTERN> 68.36726 109.78132 0.00000 29.80505 40.67278 DYNA EXTERN> -158.20777 -511.74229 0.00000 -260.47638 0.00000 DYNA PRESS> 0.00000 39.48653 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 -409.85564 253.78795 -663.64359 307.36920 DYNA PROP> 19.31431 -406.87901 259.90016 2.97663 -77.97774 DYNA INTERN> 67.55758 110.26510 0.00000 37.29727 36.42915 DYNA EXTERN> -155.85002 -496.76060 0.00000 -262.58206 0.00000 DYNA PRESS> 0.00000 51.98516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85564 253.78795 -663.64359 307.36920 DYNA PROP> 19.31431 -405.31231 259.90016 4.54333 -77.97774 DYNA INTERN> 67.55758 110.26510 0.00000 37.29727 36.42915 DYNA EXTERN> -155.85002 -496.76060 0.00000 -262.58206 0.00000 DYNA PRESS> 0.00000 51.98516 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 -409.16906 236.68381 -645.85287 286.65394 DYNA PROP> 20.30638 -407.04300 243.41213 2.12607 251.58897 DYNA INTERN> 73.72717 117.08600 0.00000 31.29328 36.60676 DYNA EXTERN> -150.18400 -488.51555 0.00000 -265.86654 0.00000 DYNA PRESS> 0.00000 -167.72598 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 -409.10702 231.11071 -640.21772 279.90420 DYNA PROP> 21.49004 -407.20410 238.31829 1.90292 553.57763 DYNA INTERN> 90.41468 103.65437 0.00000 41.66871 38.55983 DYNA EXTERN> -155.62767 -489.77661 0.00000 -269.11104 0.00000 DYNA PRESS> 0.00000 -369.05175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.32437 246.89325 -656.21762 299.01886 AVER PROP> 20.71407 -407.08025 253.62340 2.24412 242.23642 AVER INTERN> 79.37442 108.29981 0.00000 31.21891 36.14885 AVER EXTERN> -156.65887 -490.28313 0.00000 -264.31761 0.00000 AVER PRESS> 0.00000 -161.49095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 890.00000 0.40248 8.90366 9.15697 10.78346 FLUC PROP> 0.67701 0.09818 8.67113 0.43042 286.92633 FLUC INTERN> 6.10117 6.65105 0.00000 3.98929 4.41731 FLUC EXTERN> 7.67422 8.64398 0.00000 3.09178 0.00000 FLUC PRESS> 0.00000 191.28422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.57342174E-04 1.57342174E-04 E AT STEP 0 : -407.15900 -407.15900 CORR. COEFFICIENT : 0.46262720 0.46262720 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.10702 231.11071 -640.21772 279.90420 DYNA PROP> 21.49004 -405.92742 238.31829 3.17960 553.57763 DYNA INTERN> 90.41468 103.65437 0.00000 41.66871 38.55983 DYNA EXTERN> -155.62767 -489.77661 0.00000 -269.11104 0.00000 DYNA PRESS> 0.00000 -369.05175 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 -409.53370 256.17958 -665.71328 310.26577 DYNA PROP> 20.88850 -407.32921 263.06211 2.20449 441.15092 DYNA INTERN> 70.01959 110.22602 0.00000 25.59012 35.88126 DYNA EXTERN> -158.26436 -480.24834 0.00000 -268.91756 0.00000 DYNA PRESS> 0.00000 -294.10061 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 -409.90493 239.48503 -649.38995 290.04656 DYNA PROP> 20.86357 -407.26926 246.11563 2.63567 301.72070 DYNA INTERN> 85.60971 101.60734 0.00000 37.35679 36.54988 DYNA EXTERN> -161.47962 -477.04866 0.00000 -271.98541 0.00000 DYNA PRESS> 0.00000 -201.14713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90493 239.48503 -649.38995 290.04656 DYNA PROP> 20.86357 -408.22398 246.11563 1.68095 301.72070 DYNA INTERN> 85.60971 101.60734 0.00000 37.35679 36.54988 DYNA EXTERN> -161.47962 -477.04866 0.00000 -271.98541 0.00000 DYNA PRESS> 0.00000 -201.14713 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 -409.22430 232.96476 -642.18906 282.14970 DYNA PROP> 21.88814 -407.30222 240.33778 1.92207 358.53278 DYNA INTERN> 90.05248 102.79188 0.00000 34.54487 36.29864 DYNA EXTERN> -148.58368 -490.01890 0.00000 -267.27436 0.00000 DYNA PRESS> 0.00000 -239.02185 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 -409.41705 246.62600 -656.04305 298.69518 DYNA PROP> 21.02865 -407.00439 253.55339 2.41266 -34.32557 DYNA INTERN> 78.20573 113.13538 0.00000 32.46905 33.65537 DYNA EXTERN> -162.24884 -484.68352 0.00000 -266.57623 0.00000 DYNA PRESS> 0.00000 22.88371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.41705 246.62600 -656.04305 298.69518 DYNA PROP> 21.02865 -407.51911 253.55339 1.89794 -34.32557 DYNA INTERN> 78.20573 113.13538 0.00000 32.46905 33.65537 DYNA EXTERN> -162.24884 -484.68352 0.00000 -266.57623 0.00000 DYNA PRESS> 0.00000 22.88371 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 -409.33664 248.51650 -657.85314 300.98482 DYNA PROP> 20.67254 -407.07413 255.39045 2.26251 405.80874 DYNA INTERN> 81.17361 111.84658 0.00000 29.64087 28.52718 DYNA EXTERN> -156.49191 -488.21111 0.00000 -264.33837 0.00000 DYNA PRESS> 0.00000 -270.53916 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 -409.02269 243.91757 -652.94026 295.41493 DYNA PROP> 21.27843 -406.94507 250.99809 2.07762 315.08470 DYNA INTERN> 82.96928 104.45289 0.00000 31.38917 35.13964 DYNA EXTERN> -144.58315 -499.48144 0.00000 -262.82665 0.00000 DYNA PRESS> 0.00000 -210.05647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.02269 243.91757 -652.94026 295.41493 DYNA PROP> 21.27843 -405.90974 250.99809 3.11295 315.08470 DYNA INTERN> 82.96928 104.45289 0.00000 31.38917 35.13964 DYNA EXTERN> -144.58315 -499.48144 0.00000 -262.82665 0.00000 DYNA PRESS> 0.00000 -210.05647 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 -409.61444 258.46616 -668.08060 313.03511 DYNA PROP> 19.49512 -406.72120 264.59250 2.89324 147.78840 DYNA INTERN> 69.09116 106.51615 0.00000 35.62211 29.01823 DYNA EXTERN> -162.76842 -485.79898 0.00000 -259.76085 0.00000 DYNA PRESS> 0.00000 -98.52560 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 -409.13060 238.49819 -647.62880 288.85139 DYNA PROP> 20.67858 -406.88416 245.26529 2.24644 139.31852 DYNA INTERN> 74.26567 121.14915 0.00000 35.84503 32.10644 DYNA EXTERN> -163.95980 -485.29728 0.00000 -261.73801 0.00000 DYNA PRESS> 0.00000 -92.87901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.13060 238.49819 -647.62880 288.85139 DYNA PROP> 20.67858 -407.84093 245.26529 1.28967 139.31852 DYNA INTERN> 74.26567 121.14915 0.00000 35.84503 32.10644 DYNA EXTERN> -163.95980 -485.29728 0.00000 -261.73801 0.00000 DYNA PRESS> 0.00000 -92.87901 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 -409.05087 236.92305 -645.97392 286.94368 DYNA PROP> 20.59515 -406.74715 243.94109 2.30372 465.81438 DYNA INTERN> 81.21922 117.11370 0.00000 33.26875 36.89289 DYNA EXTERN> -155.76219 -498.48657 0.00000 -260.21972 0.00000 DYNA PRESS> 0.00000 -310.54292 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 -409.69839 252.97396 -662.67234 306.38336 DYNA PROP> 19.80112 -406.94163 259.51498 2.75676 522.64875 DYNA INTERN> 68.76058 107.38038 0.00000 36.82598 33.32416 DYNA EXTERN> -161.38755 -481.94529 0.00000 -265.63061 0.00000 DYNA PRESS> 0.00000 -348.43250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.34652 243.34875 -652.69527 294.72603 AVER PROP> 20.87223 -407.05540 250.21935 2.29111 254.63511 AVER INTERN> 80.18994 108.50615 0.00000 34.39679 34.64087 AVER EXTERN> -158.37102 -487.28141 0.00000 -264.77659 0.00000 AVER PRESS> 0.00000 -169.75674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 892.00000 0.41577 8.42657 8.63872 10.20564 FLUC PROP> 0.62548 0.19671 8.20944 0.39795 238.58837 FLUC INTERN> 6.13153 6.78449 0.00000 4.17544 3.65932 FLUC EXTERN> 6.20929 6.57566 0.00000 3.83551 0.00000 FLUC PRESS> 0.00000 159.05891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.02764738E-04 6.02764738E-04 E AT STEP 0 : -407.35709 -407.35709 CORR. COEFFICIENT : 0.88458068 0.88458068 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69839 252.97396 -662.67234 306.38336 DYNA PROP> 19.80112 -405.24974 259.51498 4.44865 522.64875 DYNA INTERN> 68.76058 107.38038 0.00000 36.82598 33.32416 DYNA EXTERN> -161.38755 -481.94529 0.00000 -265.63061 0.00000 DYNA PRESS> 0.00000 -348.43250 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 -408.86221 238.12681 -646.98901 288.40159 DYNA PROP> 21.66314 -406.88673 245.17191 1.97548 30.79769 DYNA INTERN> 93.32650 107.61126 0.00000 34.42592 29.18477 DYNA EXTERN> -166.44523 -480.49128 0.00000 -264.60095 0.00000 DYNA PRESS> 0.00000 -20.53180 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 -408.98835 232.95733 -641.94567 282.14070 DYNA PROP> 21.19922 -406.91144 240.14361 2.07691 -294.90217 DYNA INTERN> 78.38941 120.15941 0.00000 29.79826 42.29437 DYNA EXTERN> -153.64739 -492.79474 0.00000 -266.14499 0.00000 DYNA PRESS> 0.00000 196.60145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.98835 232.95733 -641.94567 282.14070 DYNA PROP> 21.19922 -405.48564 240.14361 3.50271 -294.90217 DYNA INTERN> 78.38941 120.15941 0.00000 29.79826 42.29437 DYNA EXTERN> -153.64739 -492.79474 0.00000 -266.14499 0.00000 DYNA PRESS> 0.00000 196.60145 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 -409.64339 246.38207 -656.02546 298.39975 DYNA PROP> 21.13852 -407.11807 253.03351 2.52531 129.95010 DYNA INTERN> 82.55284 105.70363 0.00000 36.67393 34.30990 DYNA EXTERN> -152.88950 -492.56459 0.00000 -269.81168 0.00000 DYNA PRESS> 0.00000 -86.63340 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 -409.08144 242.49684 -651.57828 293.69425 DYNA PROP> 21.40081 -406.96718 249.72392 2.11425 119.43370 DYNA INTERN> 83.50477 104.80509 0.00000 34.04531 36.96397 DYNA EXTERN> -149.25206 -495.01391 0.00000 -266.63144 0.00000 DYNA PRESS> 0.00000 -79.62247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.08144 242.49684 -651.57828 293.69425 DYNA PROP> 21.40081 -407.03665 249.72392 2.04479 119.43370 DYNA INTERN> 83.50477 104.80509 0.00000 34.04531 36.96397 DYNA EXTERN> -149.25206 -495.01391 0.00000 -266.63144 0.00000 DYNA PRESS> 0.00000 -79.62247 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 -409.17564 241.94714 -651.12278 293.02849 DYNA PROP> 21.09634 -406.89722 248.91382 2.27842 232.38237 DYNA INTERN> 87.81733 103.46491 0.00000 35.22683 30.75478 DYNA EXTERN> -146.38491 -496.34656 0.00000 -265.65518 0.00000 DYNA PRESS> 0.00000 -154.92158 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 -408.92300 229.84107 -638.76407 278.36651 DYNA PROP> 21.60130 -406.79591 236.94344 2.12710 -164.78136 DYNA INTERN> 83.74871 116.04221 0.00000 29.23409 37.09888 DYNA EXTERN> -160.86241 -479.93487 0.00000 -264.09068 0.00000 DYNA PRESS> 0.00000 109.85424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.92300 229.84107 -638.76407 278.36651 DYNA PROP> 21.60130 -404.39179 236.94344 4.53121 -164.78136 DYNA INTERN> 83.74871 116.04221 0.00000 29.23409 37.09888 DYNA EXTERN> -160.86241 -479.93487 0.00000 -264.09068 0.00000 DYNA PRESS> 0.00000 109.85424 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 -409.44547 244.99204 -654.43751 296.71626 DYNA PROP> 20.89935 -406.82410 251.54263 2.62137 382.68101 DYNA INTERN> 87.52090 99.68567 0.00000 27.73504 33.04473 DYNA EXTERN> -153.28617 -484.63201 0.00000 -264.50566 0.00000 DYNA PRESS> 0.00000 -255.12067 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 -409.56457 250.09251 -659.65708 302.89357 DYNA PROP> 20.35468 -406.69740 256.35515 2.86718 163.89584 DYNA INTERN> 85.69892 107.59906 0.00000 25.37371 28.91717 DYNA EXTERN> -154.11763 -486.25864 0.00000 -266.86968 0.00000 DYNA PRESS> 0.00000 -109.26389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.56457 250.09251 -659.65708 302.89357 DYNA PROP> 20.35468 -408.32650 256.35515 1.23807 163.89584 DYNA INTERN> 85.69892 107.59906 0.00000 25.37371 28.91717 DYNA EXTERN> -154.11763 -486.25864 0.00000 -266.86968 0.00000 DYNA PRESS> 0.00000 -109.26389 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 -409.03801 246.85895 -655.89695 298.97731 DYNA PROP> 20.59587 -406.89255 253.74185 2.14546 -200.18553 DYNA INTERN> 71.02456 110.57487 0.00000 29.49689 38.73762 DYNA EXTERN> -149.87398 -490.68323 0.00000 -265.17367 0.00000 DYNA PRESS> 0.00000 133.45702 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 -409.20745 237.53834 -646.74579 287.68888 DYNA PROP> 20.22366 -406.75411 244.25796 2.45334 216.57476 DYNA INTERN> 75.70721 117.02508 0.00000 33.27719 35.52518 DYNA EXTERN> -143.95135 -500.36256 0.00000 -263.96654 0.00000 DYNA PRESS> 0.00000 -144.38317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.19066 241.96768 -651.15834 293.05337 AVER PROP> 21.00170 -406.90374 248.82944 2.28692 263.15216 AVER INTERN> 81.25020 109.70030 0.00000 32.09380 33.88438 AVER EXTERN> -155.80773 -486.32576 0.00000 -265.95352 0.00000 AVER PRESS> 0.00000 -175.43478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 894.00000 0.35659 8.54176 8.75717 10.34515 FLUC PROP> 0.60647 0.08301 8.34046 0.37828 276.03444 FLUC INTERN> 6.36039 7.73904 0.00000 4.13046 3.81192 FLUC EXTERN> 6.18647 5.37949 0.00000 1.70273 0.00000 FLUC PRESS> 0.00000 184.02296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42638303E-04 1.42638303E-04 E AT STEP 0 : -406.97513 -406.97513 CORR. COEFFICIENT : 0.49606386 0.49606386 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20745 237.53834 -646.74579 287.68888 DYNA PROP> 20.22366 -405.03996 244.25796 4.16749 216.57476 DYNA INTERN> 75.70721 117.02508 0.00000 33.27719 35.52518 DYNA EXTERN> -143.95135 -500.36256 0.00000 -263.96654 0.00000 DYNA PRESS> 0.00000 -144.38317 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 -409.23441 251.13681 -660.37122 304.15834 DYNA PROP> 20.23343 -406.86866 257.84246 2.36575 296.08191 DYNA INTERN> 72.55041 118.59156 0.00000 36.71132 36.15093 DYNA EXTERN> -156.76516 -504.20594 0.00000 -263.40434 0.00000 DYNA PRESS> 0.00000 -197.38794 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 -409.30343 243.75088 -653.05431 295.21305 DYNA PROP> 20.10831 -406.95876 250.39883 2.34467 127.11515 DYNA INTERN> 67.19732 115.38550 0.00000 37.84025 36.03490 DYNA EXTERN> -154.83144 -492.41613 0.00000 -262.26471 0.00000 DYNA PRESS> 0.00000 -84.74343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.30343 243.75088 -653.05431 295.21305 DYNA PROP> 20.10831 -405.98002 250.39883 3.32341 127.11515 DYNA INTERN> 67.19732 115.38550 0.00000 37.84025 36.03490 DYNA EXTERN> -154.83144 -492.41613 0.00000 -262.26471 0.00000 DYNA PRESS> 0.00000 -84.74343 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 -409.74232 248.95831 -658.70064 301.51991 DYNA PROP> 19.86976 -406.81534 255.08172 2.92699 289.48860 DYNA INTERN> 75.69702 113.33593 0.00000 36.27533 27.59975 DYNA EXTERN> -164.08028 -483.44727 0.00000 -264.08113 0.00000 DYNA PRESS> 0.00000 -192.99240 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 -409.19286 250.58162 -659.77449 303.48594 DYNA PROP> 20.90469 -407.00482 257.21042 2.18804 -187.18565 DYNA INTERN> 73.96971 108.74183 0.00000 29.85994 33.71631 DYNA EXTERN> -144.81727 -498.18038 0.00000 -263.06462 0.00000 DYNA PRESS> 0.00000 124.79043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19286 250.58162 -659.77449 303.48594 DYNA PROP> 20.90469 -408.31114 257.21042 0.88173 -187.18565 DYNA INTERN> 73.96971 108.74183 0.00000 29.85994 33.71631 DYNA EXTERN> -144.81727 -498.18038 0.00000 -263.06462 0.00000 DYNA PRESS> 0.00000 124.79043 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 -408.32168 223.08942 -631.41109 270.18941 DYNA PROP> 21.81461 -406.85279 230.21555 1.46889 265.04316 DYNA INTERN> 91.53599 114.09081 0.00000 26.97913 33.33604 DYNA EXTERN> -143.70353 -491.43074 0.00000 -262.21880 0.00000 DYNA PRESS> 0.00000 -176.69544 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 -409.85227 244.74566 -654.59793 296.41785 DYNA PROP> 19.08996 -406.83300 250.45001 3.01927 419.66210 DYNA INTERN> 71.61799 113.17711 0.00000 34.12740 29.19930 DYNA EXTERN> -155.50662 -476.57794 0.00000 -270.63517 0.00000 DYNA PRESS> 0.00000 -279.77473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.85227 244.74566 -654.59793 296.41785 DYNA PROP> 19.08996 -408.59985 250.45001 1.25242 419.66210 DYNA INTERN> 71.61799 113.17711 0.00000 34.12740 29.19930 DYNA EXTERN> -155.50662 -476.57794 0.00000 -270.63517 0.00000 DYNA PRESS> 0.00000 -279.77473 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 -408.97158 238.00250 -646.97408 288.25104 DYNA PROP> 21.37702 -407.03551 244.88441 1.93608 108.64659 DYNA INTERN> 82.84948 115.64926 0.00000 27.41086 32.73986 DYNA EXTERN> -158.74215 -476.56628 0.00000 -270.31512 0.00000 DYNA PRESS> 0.00000 -72.43106 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 -409.26106 236.71566 -645.97672 286.69251 DYNA PROP> 20.65983 -407.03617 243.02585 2.22489 523.42084 DYNA INTERN> 83.10945 109.93611 0.00000 34.89751 35.62858 DYNA EXTERN> -167.98954 -466.21693 0.00000 -275.34191 0.00000 DYNA PRESS> 0.00000 -348.94723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.26106 236.71566 -645.97672 286.69251 DYNA PROP> 20.65983 -407.82817 243.02585 1.43289 523.42084 DYNA INTERN> 83.10945 109.93611 0.00000 34.89751 35.62858 DYNA EXTERN> -167.98954 -466.21693 0.00000 -275.34191 0.00000 DYNA PRESS> 0.00000 -348.94723 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 -408.66615 233.54234 -642.20849 282.84922 DYNA PROP> 21.25015 -407.06068 240.56792 1.60547 244.28261 DYNA INTERN> 81.20565 110.06529 0.00000 29.76561 43.29019 DYNA EXTERN> -145.21732 -492.00821 0.00000 -269.30971 0.00000 DYNA PRESS> 0.00000 -162.85508 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 -409.71020 253.39447 -663.10467 306.89265 DYNA PROP> 20.17378 -406.97033 259.50595 2.73986 370.43379 DYNA INTERN> 75.89240 98.15975 0.00000 39.81489 37.92843 DYNA EXTERN> -156.89882 -489.42252 0.00000 -268.57879 0.00000 DYNA PRESS> 0.00000 -246.95586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.13547 241.09679 -650.23227 291.99862 AVER PROP> 20.63446 -406.93177 247.70730 2.20370 258.94595 AVER INTERN> 79.41702 109.67939 0.00000 33.58267 32.55577 AVER EXTERN> -155.02660 -483.49305 0.00000 -266.94746 0.00000 AVER PRESS> 0.00000 -172.63063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 896.00000 0.35141 8.87828 9.07921 10.75272 FLUC PROP> 0.62035 0.09634 8.67918 0.36997 233.71632 FLUC INTERN> 6.13012 6.69110 0.00000 4.60966 3.88734 FLUC EXTERN> 7.82311 10.35582 0.00000 4.28487 0.00000 FLUC PRESS> 0.00000 155.81088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.84292976E-04 -1.84292976E-04 E AT STEP 0 : -406.83953 -406.83953 CORR. COEFFICIENT : -0.55221059 -0.55221059 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.71020 253.39447 -663.10467 306.89265 DYNA PROP> 20.17378 -406.25235 259.50595 3.45785 370.43379 DYNA INTERN> 75.89240 98.15975 0.00000 39.81489 37.92843 DYNA EXTERN> -156.89882 -489.42252 0.00000 -268.57879 0.00000 DYNA PRESS> 0.00000 -246.95586 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 -409.46162 255.91300 -665.37462 309.94291 DYNA PROP> 20.72595 -406.88871 262.28257 2.57291 223.69333 DYNA INTERN> 78.59050 101.49864 0.00000 31.32206 30.96512 DYNA EXTERN> -164.02350 -476.56902 0.00000 -267.15841 0.00000 DYNA PRESS> 0.00000 -149.12889 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 -409.05974 245.74994 -654.80968 297.63416 DYNA PROP> 20.82786 -406.78994 252.38566 2.26980 79.87227 DYNA INTERN> 74.26705 119.09946 0.00000 35.91072 32.45198 DYNA EXTERN> -161.01807 -490.58994 0.00000 -264.93089 0.00000 DYNA PRESS> 0.00000 -53.24818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05974 245.74994 -654.80968 297.63416 DYNA PROP> 20.82786 -406.57906 252.38566 2.48068 79.87227 DYNA INTERN> 74.26705 119.09946 0.00000 35.91072 32.45198 DYNA EXTERN> -161.01807 -490.58994 0.00000 -264.93089 0.00000 DYNA PRESS> 0.00000 -53.24818 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 -408.24259 230.45292 -638.69551 279.10755 DYNA PROP> 22.48163 -406.73525 237.96008 1.50734 31.13802 DYNA INTERN> 96.76508 105.20582 0.00000 29.18392 33.54347 DYNA EXTERN> -130.80504 -513.21062 0.00000 -259.37814 0.00000 DYNA PRESS> 0.00000 -20.75868 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 -409.37019 241.23902 -650.60921 292.17088 DYNA PROP> 20.10335 -406.73431 247.58590 2.63587 -171.04930 DYNA INTERN> 82.27665 102.24850 0.00000 34.53727 32.86110 DYNA EXTERN> -133.50361 -505.94719 0.00000 -263.08192 0.00000 DYNA PRESS> 0.00000 114.03286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.37019 241.23902 -650.60921 292.17088 DYNA PROP> 20.10335 -408.48005 247.58590 0.89013 -171.04930 DYNA INTERN> 82.27665 102.24850 0.00000 34.53727 32.86110 DYNA EXTERN> -133.50361 -505.94719 0.00000 -263.08192 0.00000 DYNA PRESS> 0.00000 114.03286 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 -408.87964 231.54761 -640.42725 280.43335 DYNA PROP> 21.74970 -406.74195 238.64930 2.13769 348.54020 DYNA INTERN> 85.63902 111.93219 0.00000 35.06523 31.46855 DYNA EXTERN> -146.84472 -492.29279 0.00000 -265.39473 0.00000 DYNA PRESS> 0.00000 -232.36013 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 -409.17668 245.83393 -655.01061 297.73589 DYNA PROP> 20.70453 -406.85517 252.67846 2.32151 520.12117 DYNA INTERN> 81.87012 112.03323 0.00000 36.10422 31.42867 DYNA EXTERN> -163.32912 -486.98896 0.00000 -266.12879 0.00000 DYNA PRESS> 0.00000 -346.74744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17668 245.83393 -655.01061 297.73589 DYNA PROP> 20.70453 -408.01470 252.67846 1.16198 520.12117 DYNA INTERN> 81.87012 112.03323 0.00000 36.10422 31.42867 DYNA EXTERN> -163.32912 -486.98896 0.00000 -266.12879 0.00000 DYNA PRESS> 0.00000 -346.74744 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 -408.61755 221.95000 -630.56755 268.80944 DYNA PROP> 21.89311 -407.03701 229.32969 1.58053 690.75416 DYNA INTERN> 88.90308 121.98627 0.00000 33.36751 36.89332 DYNA EXTERN> -170.13496 -470.22161 0.00000 -271.36117 0.00000 DYNA PRESS> 0.00000 -460.50277 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 -408.94663 232.52611 -641.47274 281.61844 DYNA PROP> 21.26037 -407.02291 239.62892 1.92372 395.85358 DYNA INTERN> 85.31406 99.35662 0.00000 43.02287 31.08270 DYNA EXTERN> -156.02804 -474.28130 0.00000 -269.93966 0.00000 DYNA PRESS> 0.00000 -263.90239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03716 OLD TEMPERATURE - 281.6184 NEW TEMPERATURE - 302.9347 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1002545 VELOCITY : -5.04914637E-15 8.30939315E-15 4.93591187E-04 ANGULAR MOMENTUM : 239.90999 -707.92591 3.13390264E-10 KINETIC ENERGY : 4.28447489E-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> 448800 897.60000 -391.79282 249.67992 -641.47274 302.39387 DYNA PROP> 21.26037 -389.42270 256.78554 2.37012 397.61262 DYNA INTERN> 85.31406 99.35662 0.00000 43.02287 31.08270 DYNA EXTERN> -156.02804 -474.28130 0.00000 -269.93966 0.00000 DYNA PRESS> 0.00000 -265.07508 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 -392.28948 251.58764 -643.87713 304.70436 DYNA PROP> 20.57941 -389.47913 258.22782 2.81035 375.99600 DYNA INTERN> 82.12617 105.03071 0.00000 36.00231 34.91950 DYNA EXTERN> -158.83758 -472.84802 0.00000 -270.27022 0.00000 DYNA PRESS> 0.00000 -250.66400 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 -391.81856 245.01583 -636.83439 296.74506 DYNA PROP> 21.64528 -389.52522 252.06132 2.29334 251.33076 DYNA INTERN> 84.63960 108.71107 0.00000 40.11110 33.15849 DYNA EXTERN> -150.28161 -481.16817 0.00000 -272.00486 0.00000 DYNA PRESS> 0.00000 -167.55384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.65895 243.18269 -648.84164 294.52491 AVER PROP> 21.08026 -403.38179 250.01580 2.27716 235.72415 AVER INTERN> 82.37829 106.33495 0.00000 35.48078 32.79431 AVER EXTERN> -151.57279 -487.94353 0.00000 -266.31365 0.00000 AVER PRESS> 0.00000 -157.14944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 898.00000 6.89496 8.48755 10.30143 10.27950 FLUC PROP> 0.64442 6.92015 8.27810 0.38959 246.63948 FLUC INTERN> 6.19149 6.60620 0.00000 4.04297 3.80661 FLUC EXTERN> 7.05017 9.87893 0.00000 3.33422 0.00000 FLUC PRESS> 0.00000 164.42632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65183706E-02 1.65183706E-02 E AT STEP 0 : -411.64923 -411.64923 CORR. COEFFICIENT : 0.68906653 0.68906653 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.81856 245.01583 -636.83439 296.74506 DYNA PROP> 21.64528 -387.97540 252.06132 3.84316 251.33076 DYNA INTERN> 84.63960 108.71107 0.00000 40.11110 33.15849 DYNA EXTERN> -150.28161 -481.16817 0.00000 -272.00486 0.00000 DYNA PRESS> 0.00000 -167.55384 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 -391.95754 253.14133 -645.09887 306.58606 DYNA PROP> 21.36797 -389.45010 260.12194 2.50744 179.53367 DYNA INTERN> 83.84791 113.11196 0.00000 33.22675 27.16141 DYNA EXTERN> -153.47677 -478.88577 0.00000 -270.08435 0.00000 DYNA PRESS> 0.00000 -119.68911 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 -391.99436 251.47556 -643.46993 304.56862 DYNA PROP> 20.87634 -389.25178 258.32863 2.74258 -44.52919 DYNA INTERN> 76.40963 116.76466 0.00000 31.44451 32.99656 DYNA EXTERN> -147.33586 -487.51569 0.00000 -266.23373 0.00000 DYNA PRESS> 0.00000 29.68613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.99436 251.47556 -643.46993 304.56862 DYNA PROP> 20.87634 -386.70888 258.32863 5.28549 -44.52919 DYNA INTERN> 76.40963 116.76466 0.00000 31.44451 32.99656 DYNA EXTERN> -147.33586 -487.51569 0.00000 -266.23373 0.00000 DYNA PRESS> 0.00000 29.68613 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 -392.12666 267.39731 -659.52397 323.85186 DYNA PROP> 20.71046 -389.16754 274.33862 2.95912 542.20558 DYNA INTERN> 80.12525 100.33715 0.00000 29.44574 34.79561 DYNA EXTERN> -152.38111 -486.39249 0.00000 -265.45411 0.00000 DYNA PRESS> 0.00000 -361.47039 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 -391.84834 255.18790 -647.03624 309.06473 DYNA PROP> 20.99274 -389.24272 262.22575 2.60561 -98.51923 DYNA INTERN> 78.35041 94.07641 0.00000 36.11555 35.71043 DYNA EXTERN> -134.63840 -492.28754 0.00000 -264.36309 0.00000 DYNA PRESS> 0.00000 65.67949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98314 OLD TEMPERATURE - 309.0647 NEW TEMPERATURE - 298.7318 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1157320 VELOCITY : -1.77488436E-15 -3.59130936E-15 -3.43710770E-04 ANGULAR MOMENTUM : 38.459471 50.648707 1.71934199E-10 KINETIC ENERGY : 2.07753854E-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> 449400 898.80000 -400.38346 246.65278 -647.03624 298.72762 DYNA PROP> 20.99274 -398.03990 253.68852 2.34355 -99.51657 DYNA INTERN> 78.35041 94.07641 0.00000 36.11555 35.71043 DYNA EXTERN> -134.63840 -492.28754 0.00000 -264.36309 0.00000 DYNA PRESS> 0.00000 66.34438 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 -401.08187 249.80599 -650.88786 302.54655 DYNA PROP> 20.79319 -398.00268 256.41554 3.07919 559.98745 DYNA INTERN> 85.08922 105.15542 0.00000 32.66902 36.14933 DYNA EXTERN> -141.63603 -498.56541 0.00000 -269.74942 0.00000 DYNA PRESS> 0.00000 -373.32497 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 -400.28389 248.95578 -649.23966 301.51684 DYNA PROP> 22.34941 -398.10119 256.31340 2.18270 370.16547 DYNA INTERN> 88.30494 95.93305 0.00000 36.61326 36.56593 DYNA EXTERN> -140.02271 -501.84085 0.00000 -264.79329 0.00000 DYNA PRESS> 0.00000 -246.77698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.28389 248.95578 -649.23966 301.51684 DYNA PROP> 22.34941 -397.19188 256.31340 3.09201 370.16547 DYNA INTERN> 88.30494 95.93305 0.00000 36.61326 36.56593 DYNA EXTERN> -140.02271 -501.84085 0.00000 -264.79329 0.00000 DYNA PRESS> 0.00000 -246.77698 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 -400.53919 250.24771 -650.78690 303.08153 DYNA PROP> 21.32997 -398.07472 257.34422 2.46447 485.40938 DYNA INTERN> 77.47126 109.46906 0.00000 29.86704 31.66415 DYNA EXTERN> -148.85672 -483.81493 0.00000 -266.58677 0.00000 DYNA PRESS> 0.00000 -323.60625 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 -400.09077 236.62803 -636.71881 286.58638 DYNA PROP> 22.31093 -398.12232 243.98270 1.96845 106.79883 DYNA INTERN> 91.60778 99.88144 0.00000 31.65903 31.77783 DYNA EXTERN> -141.86182 -482.42350 0.00000 -267.35956 0.00000 DYNA PRESS> 0.00000 -71.19922 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> 449800 899.60000 -400.09077 236.62803 -636.71881 286.58638 DYNA PROP> 22.31093 -398.84428 243.98270 1.24650 106.79883 DYNA INTERN> 91.60778 99.88144 0.00000 31.65903 31.77783 DYNA EXTERN> -141.86182 -482.42350 0.00000 -267.35956 0.00000 DYNA PRESS> 0.00000 -71.19922 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 -400.18121 249.04948 -649.23070 301.63033 DYNA PROP> 21.50945 -398.14894 256.34799 2.03227 559.19053 DYNA INTERN> 83.01241 111.01244 0.00000 26.03439 35.36140 DYNA EXTERN> -150.55155 -480.79650 0.00000 -273.30328 0.00000 DYNA PRESS> 0.00000 -372.79369 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 -400.98279 247.89994 -648.88273 300.23808 DYNA PROP> 20.53468 -398.18411 254.39864 2.79868 384.34720 DYNA INTERN> 84.31426 104.08827 0.00000 28.83164 30.65041 DYNA EXTERN> -142.41506 -480.59745 0.00000 -273.75479 0.00000 DYNA PRESS> 0.00000 -256.23147 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 900.00000 -396.97506 245.77683 -642.75189 297.66673 AVER PROP> 21.51239 -394.59881 252.90448 2.37625 244.55405 AVER INTERN> 83.14171 107.58643 0.00000 34.77781 34.48352 AVER EXTERN> -148.54667 -485.89551 0.00000 -268.29918 0.00000 AVER PRESS> 0.00000 -163.03603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 900.00000 4.28685 9.96426 9.46608 12.06797 FLUC PROP> 0.64719 4.28191 9.77969 0.41628 263.10779 FLUC INTERN> 6.05581 7.34283 0.00000 4.40669 4.04404 FLUC EXTERN> 7.36027 8.98340 0.00000 3.31546 0.00000 FLUC PRESS> 0.00000 175.40520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.25677519E-02 -1.25677519E-02 E AT STEP 0 : -388.30865 -388.30865 CORR. COEFFICIENT : -0.84728425 -0.84728425 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.98279 247.89994 -648.88273 300.23808 DYNA PROP> 20.53468 -397.37970 254.39864 3.60309 384.34720 DYNA INTERN> 84.31426 104.08827 0.00000 28.83164 30.65041 DYNA EXTERN> -142.41506 -480.59745 0.00000 -273.75479 0.00000 DYNA PRESS> 0.00000 -256.23147 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 -400.90448 241.97305 -642.87753 293.05988 DYNA PROP> 20.47512 -398.28742 248.66207 2.61706 132.69676 DYNA INTERN> 78.70354 111.22053 0.00000 36.95010 32.07496 DYNA EXTERN> -148.41554 -477.20743 0.00000 -276.20369 0.00000 DYNA PRESS> 0.00000 -88.46450 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 -400.88281 239.13369 -640.01650 289.62105 DYNA PROP> 20.88935 -398.22767 245.85493 2.65514 160.10694 DYNA INTERN> 74.90860 110.00255 0.00000 42.91404 33.77174 DYNA EXTERN> -144.96625 -483.27674 0.00000 -273.37044 0.00000 DYNA PRESS> 0.00000 -106.73796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03902 OLD TEMPERATURE - 289.6210 NEW TEMPERATURE - 312.6669 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1199916 VELOCITY : 4.46896613E-15 -9.52070090E-15 5.86866021E-04 ANGULAR MOMENTUM : -9.4687662 4.4228189 -8.20282674E-11 KINETIC ENERGY : 6.05676520E-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> 450200 900.40000 -381.85502 258.16148 -640.01650 312.66611 DYNA PROP> 20.88935 -379.60940 264.88749 2.24561 162.23348 DYNA INTERN> 74.90860 110.00255 0.00000 42.91404 33.77174 DYNA EXTERN> -144.96625 -483.27674 0.00000 -273.37044 0.00000 DYNA PRESS> 0.00000 -108.15566 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 -381.35587 255.86817 -637.22404 309.88862 DYNA PROP> 20.92504 -378.75796 262.86447 2.59791 153.99220 DYNA INTERN> 75.86385 114.05036 0.00000 40.71080 34.32458 DYNA EXTERN> -155.04276 -476.18915 0.00000 -270.94171 0.00000 DYNA PRESS> 0.00000 -102.66147 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 -380.85232 270.17091 -651.02323 327.21104 DYNA PROP> 21.74030 -378.59424 277.33558 2.25807 679.59530 DYNA INTERN> 93.28055 105.10310 0.00000 29.34240 35.28639 DYNA EXTERN> -160.33239 -486.29072 0.00000 -267.41257 0.00000 DYNA PRESS> 0.00000 -453.06353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97386 OLD TEMPERATURE - 327.2110 NEW TEMPERATURE - 310.3295 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1210018 VELOCITY : 3.14307436E-15 -2.02214751E-15 -9.57651333E-05 ANGULAR MOMENTUM : -38.393923 -6.1603963 -3.04889433E-12 KINETIC ENERGY : 1.61278934E-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> 450400 900.80000 -394.79220 256.23103 -651.02323 310.32809 DYNA PROP> 21.74030 -392.40719 263.39337 2.38501 678.16468 DYNA INTERN> 93.28055 105.10310 0.00000 29.34240 35.28639 DYNA EXTERN> -160.33239 -486.29072 0.00000 -267.41257 0.00000 DYNA PRESS> 0.00000 -452.10979 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 -394.74110 253.51538 -648.25648 307.03909 DYNA PROP> 21.73135 -392.76827 260.70204 1.97284 310.59755 DYNA INTERN> 88.44137 95.81326 0.00000 34.62245 36.31003 DYNA EXTERN> -152.17126 -490.92135 0.00000 -260.35099 0.00000 DYNA PRESS> 0.00000 -207.06503 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 -395.14738 249.78176 -644.92914 302.51720 DYNA PROP> 21.04335 -392.74682 256.64075 2.40056 270.39748 DYNA INTERN> 80.77529 101.07129 0.00000 31.09103 37.51282 DYNA EXTERN> -138.11908 -497.16319 0.00000 -260.09731 0.00000 DYNA PRESS> 0.00000 -180.26499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98138 OLD TEMPERATURE - 302.5172 NEW TEMPERATURE - 291.3537 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1112563 VELOCITY : 2.70582427E-15 1.65897457E-15 2.76364767E-03 ANGULAR MOMENTUM : -47.549574 -1.0685351 -4.17782044E-11 KINETIC ENERGY : 1.34316127E-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> 450600 901.20000 -404.38005 240.54909 -644.92914 291.33528 DYNA PROP> 21.04335 -402.09364 247.40510 2.28641 269.00324 DYNA INTERN> 80.77529 101.07129 0.00000 31.09103 37.51282 DYNA EXTERN> -138.11908 -497.16319 0.00000 -260.09731 0.00000 DYNA PRESS> 0.00000 -179.33549 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 -404.79542 241.89823 -646.69365 292.96926 DYNA PROP> 20.90845 -402.42586 248.64220 2.36955 -214.56379 DYNA INTERN> 68.79057 113.91980 0.00000 32.83569 34.26393 DYNA EXTERN> -143.97134 -487.94815 0.00000 -264.58416 0.00000 DYNA PRESS> 0.00000 143.04252 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 -404.84634 247.95838 -652.80472 300.30886 DYNA PROP> 20.57209 -402.41354 254.52084 2.43281 58.71864 DYNA INTERN> 76.50173 110.84396 0.00000 30.36955 34.57099 DYNA EXTERN> -156.87387 -482.65302 0.00000 -265.56405 0.00000 DYNA PRESS> 0.00000 -39.14576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84634 247.95838 -652.80472 300.30886 DYNA PROP> 20.57209 -403.36286 254.52084 1.48348 58.71864 DYNA INTERN> 76.50173 110.84396 0.00000 30.36955 34.57099 DYNA EXTERN> -156.87387 -482.65302 0.00000 -265.56405 0.00000 DYNA PRESS> 0.00000 -39.14576 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 -405.07297 249.63885 -654.71182 302.34412 DYNA PROP> 20.42401 -402.31780 255.90692 2.75517 252.14552 DYNA INTERN> 76.52354 103.99714 0.00000 34.92840 33.91524 DYNA EXTERN> -156.57168 -476.92722 0.00000 -270.57726 0.00000 DYNA PRESS> 0.00000 -168.09702 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 -405.00032 243.98095 -648.98127 295.49170 DYNA PROP> 20.60956 -402.33198 250.48635 2.66834 -66.60247 DYNA INTERN> 79.52553 98.22259 0.00000 29.99032 41.72043 DYNA EXTERN> -147.58642 -484.85478 0.00000 -265.99894 0.00000 DYNA PRESS> 0.00000 44.40165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.21998 246.61980 -643.83979 298.68768 AVER PROP> 21.24461 -394.91337 253.54163 2.30662 246.64019 AVER INTERN> 82.92763 107.29870 0.00000 33.55278 35.92734 AVER EXTERN> -148.39617 -487.24251 0.00000 -267.90756 0.00000 AVER PRESS> 0.00000 -164.42679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 902.00000 8.78412 10.27968 10.35128 12.44999 FLUC PROP> 0.72944 8.81875 10.10905 0.45422 282.70528 FLUC INTERN> 6.76514 7.13117 0.00000 4.33265 4.21392 FLUC EXTERN> 7.21562 8.54830 0.00000 4.95892 0.00000 FLUC PRESS> 0.00000 188.47019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.53058135E-02 -1.53058135E-02 E AT STEP 0 : -387.25281 -387.25281 CORR. COEFFICIENT : -0.50102390 -0.50102390 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.00032 243.98095 -648.98127 295.49170 DYNA PROP> 20.60956 -403.24212 250.48635 1.75820 -66.60247 DYNA INTERN> 79.52553 98.22259 0.00000 29.99032 41.72043 DYNA EXTERN> -147.58642 -484.85478 0.00000 -265.99894 0.00000 DYNA PRESS> 0.00000 44.40165 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 -405.33577 257.50172 -662.83748 311.86705 DYNA PROP> 19.88799 -402.21999 263.63833 3.11578 135.13123 DYNA INTERN> 70.73255 89.43650 0.00000 47.83078 28.89485 DYNA EXTERN> -141.63562 -490.68290 0.00000 -267.41364 0.00000 DYNA PRESS> 0.00000 -90.08749 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 -404.85951 240.16261 -645.02212 290.86720 DYNA PROP> 20.84152 -402.36526 246.72259 2.49425 159.05471 DYNA INTERN> 72.47270 114.24840 0.00000 29.36268 35.91180 DYNA EXTERN> -151.55290 -474.06552 0.00000 -271.39927 0.00000 DYNA PRESS> 0.00000 -106.03647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.85951 240.16261 -645.02212 290.86720 DYNA PROP> 20.84152 -404.72943 246.72259 0.13008 159.05471 DYNA INTERN> 72.47270 114.24840 0.00000 29.36268 35.91180 DYNA EXTERN> -151.55290 -474.06552 0.00000 -271.39927 0.00000 DYNA PRESS> 0.00000 -106.03647 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 -404.62750 241.12699 -645.75449 292.03519 DYNA PROP> 20.88438 -402.21652 247.82220 2.41097 642.54272 DYNA INTERN> 86.85331 102.69151 0.00000 32.44517 34.32259 DYNA EXTERN> -165.94208 -464.22974 0.00000 -271.89524 0.00000 DYNA PRESS> 0.00000 -428.36182 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 -404.08207 238.49323 -642.57530 288.84537 DYNA PROP> 21.02423 -402.29895 245.55768 1.78312 409.63452 DYNA INTERN> 77.51546 119.05024 0.00000 33.20262 33.28090 DYNA EXTERN> -160.32439 -472.43798 0.00000 -272.86214 0.00000 DYNA PRESS> 0.00000 -273.08968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.08207 238.49323 -642.57530 288.84537 DYNA PROP> 21.02423 -401.07136 245.55768 3.01071 409.63452 DYNA INTERN> 77.51546 119.05024 0.00000 33.20262 33.28090 DYNA EXTERN> -160.32439 -472.43798 0.00000 -272.86214 0.00000 DYNA PRESS> 0.00000 -273.08968 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 -404.85339 267.76152 -672.61491 324.29296 DYNA PROP> 20.21393 -402.20646 274.01674 2.64694 302.23490 DYNA INTERN> 73.49293 96.46859 0.00000 35.08006 30.50591 DYNA EXTERN> -150.29461 -492.73039 0.00000 -265.13741 0.00000 DYNA PRESS> 0.00000 -201.48993 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 -403.73143 234.97318 -638.70461 284.58215 DYNA PROP> 21.93495 -402.26568 242.27040 1.46575 402.65351 DYNA INTERN> 91.32854 112.75754 0.00000 40.54868 39.08387 DYNA EXTERN> -163.35838 -492.46256 0.00000 -266.60230 0.00000 DYNA PRESS> 0.00000 -268.43567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99315 OLD TEMPERATURE - 284.5821 NEW TEMPERATURE - 280.6990 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9097774 VELOCITY : 1.33694613E-14 -6.95753847E-15 2.93482297E-03 ANGULAR MOMENTUM : -69.285346 24.001486 -6.14821350E-11 KINETIC ENERGY : 1.51470001E-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> 451600 903.20000 -406.95689 231.74771 -638.70461 280.67570 DYNA PROP> 21.93495 -404.52374 239.04442 2.43315 402.31540 DYNA INTERN> 91.32854 112.75754 0.00000 40.54868 39.08387 DYNA EXTERN> -163.35838 -492.46256 0.00000 -266.60230 0.00000 DYNA PRESS> 0.00000 -268.21027 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 -407.80058 241.40560 -649.20618 292.37263 DYNA PROP> 20.89917 -405.48249 248.06595 2.31808 57.20841 DYNA INTERN> 80.32243 101.70199 0.00000 38.14425 37.25317 DYNA EXTERN> -153.91727 -489.16235 0.00000 -263.54840 0.00000 DYNA PRESS> 0.00000 -38.13894 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 -408.07872 262.58717 -670.66589 318.02618 DYNA PROP> 20.66767 -405.43667 269.05721 2.64206 9.11253 DYNA INTERN> 70.49564 104.53579 0.00000 29.27818 31.90746 DYNA EXTERN> -150.25744 -496.58122 0.00000 -260.04430 0.00000 DYNA PRESS> 0.00000 -6.07502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.07872 262.58717 -670.66589 318.02618 DYNA PROP> 20.66767 -406.71647 269.05721 1.36225 9.11253 DYNA INTERN> 70.49564 104.53579 0.00000 29.27818 31.90746 DYNA EXTERN> -150.25744 -496.58122 0.00000 -260.04430 0.00000 DYNA PRESS> 0.00000 -6.07502 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 -407.67262 235.17277 -642.84539 284.82388 DYNA PROP> 20.59404 -405.44716 241.94870 2.22546 66.84852 DYNA INTERN> 82.90533 115.20129 0.00000 34.59940 33.03619 DYNA EXTERN> -152.60061 -494.09348 0.00000 -261.89351 0.00000 DYNA PRESS> 0.00000 -44.56568 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 -407.93833 251.00349 -658.94183 303.99688 DYNA PROP> 21.00373 -405.61545 257.54109 2.32288 12.86797 DYNA INTERN> 87.35781 94.73615 0.00000 22.80432 37.49259 DYNA EXTERN> -144.83171 -490.93951 0.00000 -265.56148 0.00000 DYNA PRESS> 0.00000 -8.57865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.81469 243.73337 -649.54806 295.19184 AVER PROP> 20.92145 -403.57217 250.46001 2.24253 248.12044 AVER INTERN> 81.71542 106.51231 0.00000 32.86993 34.17813 AVER EXTERN> -152.58387 -485.75399 0.00000 -266.48599 0.00000 AVER PRESS> 0.00000 -165.41363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 904.00000 1.61913 9.11912 9.30901 11.04440 FLUC PROP> 0.64374 1.58416 8.91244 0.37508 276.18067 FLUC INTERN> 6.75315 6.29942 0.00000 4.34570 3.91894 FLUC EXTERN> 6.52746 9.65773 0.00000 3.96974 0.00000 FLUC PRESS> 0.00000 184.12045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.57685082E-03 -4.57685082E-03 E AT STEP 0 : -401.28145 -401.28145 CORR. COEFFICIENT : -0.83402206 -0.83402206 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.93833 251.00349 -658.94183 303.99688 DYNA PROP> 21.00373 -404.89675 257.54109 3.04158 12.86797 DYNA INTERN> 87.35781 94.73615 0.00000 22.80432 37.49259 DYNA EXTERN> -144.83171 -490.93951 0.00000 -265.56148 0.00000 DYNA PRESS> 0.00000 -8.57865 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 -407.37379 245.12459 -652.49838 296.87679 DYNA PROP> 21.67707 -405.54864 252.29528 1.82515 369.98834 DYNA INTERN> 80.63586 110.85732 0.00000 26.37575 30.71205 DYNA EXTERN> -147.38257 -484.84013 0.00000 -268.85665 0.00000 DYNA PRESS> 0.00000 -246.65889 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 -407.59650 222.90396 -630.50045 269.96480 DYNA PROP> 21.64880 -405.57274 229.87160 2.02376 554.52785 DYNA INTERN> 86.90578 108.37008 0.00000 38.57719 39.43433 DYNA EXTERN> -152.40301 -479.68890 0.00000 -271.69593 0.00000 DYNA PRESS> 0.00000 -369.68523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.59650 222.90396 -630.50045 269.96480 DYNA PROP> 21.64880 -403.42177 229.87160 4.17473 554.52785 DYNA INTERN> 86.90578 108.37008 0.00000 38.57719 39.43433 DYNA EXTERN> -152.40301 -479.68890 0.00000 -271.69593 0.00000 DYNA PRESS> 0.00000 -369.68523 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 -407.58200 242.31552 -649.89752 293.47465 DYNA PROP> 20.61896 -405.48172 249.09265 2.10028 53.08782 DYNA INTERN> 77.51529 105.95086 0.00000 29.02586 34.82904 DYNA EXTERN> -149.49192 -480.46719 0.00000 -267.25947 0.00000 DYNA PRESS> 0.00000 -35.39188 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 -408.05641 233.88159 -641.93799 283.26009 DYNA PROP> 20.72995 -405.58321 240.34397 2.47319 129.30513 DYNA INTERN> 80.96712 104.54812 0.00000 33.26167 37.00909 DYNA EXTERN> -157.73578 -472.39369 0.00000 -267.59452 0.00000 DYNA PRESS> 0.00000 -86.20342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.05352 OLD TEMPERATURE - 283.2601 NEW TEMPERATURE - 314.3907 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9069352 VELOCITY : -1.57513569E-15 1.06350384E-14 -2.41841126E-03 ANGULAR MOMENTUM : 182.31764 -117.35929 8.15208207E-11 KINETIC ENERGY : 1.02854459E-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> 452400 904.80000 -382.39835 259.53964 -641.93799 314.33524 DYNA PROP> 20.72995 -380.23731 266.00988 2.16104 132.83909 DYNA INTERN> 80.96712 104.54812 0.00000 33.26167 37.00909 DYNA EXTERN> -157.73578 -472.39369 0.00000 -267.59452 0.00000 DYNA PRESS> 0.00000 -88.55940 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 -381.38534 237.04013 -618.42547 287.08548 DYNA PROP> 21.80360 -379.56987 244.51545 1.81547 696.42994 DYNA INTERN> 85.38452 113.51453 0.00000 35.45350 36.55768 DYNA EXTERN> -158.63936 -461.03168 0.00000 -269.66466 0.00000 DYNA PRESS> 0.00000 -464.28663 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 -381.66865 243.31298 -624.98162 294.68270 DYNA PROP> 21.36136 -379.46976 250.59506 2.19889 212.59267 DYNA INTERN> 85.34556 107.87107 0.00000 36.15089 40.55622 DYNA EXTERN> -150.39701 -475.13372 0.00000 -269.37464 0.00000 DYNA PRESS> 0.00000 -141.72844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98842 OLD TEMPERATURE - 294.6827 NEW TEMPERATURE - 287.8950 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9137350 VELOCITY : -3.97982179E-16 -2.96466420E-16 -1.86430903E-03 ANGULAR MOMENTUM : 23.475651 0.11941307 -9.79875272E-13 KINETIC ENERGY : 6.11221489E-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> 452600 905.20000 -387.27962 237.70201 -624.98162 287.88710 DYNA PROP> 21.36136 -384.85366 244.98290 2.42595 211.96380 DYNA INTERN> 85.34556 107.87107 0.00000 36.15089 40.55622 DYNA EXTERN> -150.39701 -475.13372 0.00000 -269.37464 0.00000 DYNA PRESS> 0.00000 -141.30920 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 -387.35708 243.66269 -631.01977 295.10624 DYNA PROP> 21.62354 -385.05434 250.83387 2.30274 -127.82072 DYNA INTERN> 95.93180 93.36196 0.00000 28.30906 37.65987 DYNA EXTERN> -132.03948 -493.17160 0.00000 -261.07138 0.00000 DYNA PRESS> 0.00000 85.21381 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 -387.74435 260.95879 -648.70313 316.05399 DYNA PROP> 21.25927 -385.22070 267.97508 2.52365 265.44425 DYNA INTERN> 84.48746 101.08276 0.00000 32.31102 31.55248 DYNA EXTERN> -153.34214 -478.29739 0.00000 -266.49732 0.00000 DYNA PRESS> 0.00000 -176.96284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.74435 260.95879 -648.70313 316.05399 DYNA PROP> 21.25927 -384.43816 267.97508 3.30618 265.44425 DYNA INTERN> 84.48746 101.08276 0.00000 32.31102 31.55248 DYNA EXTERN> -153.34214 -478.29739 0.00000 -266.49732 0.00000 DYNA PRESS> 0.00000 -176.96284 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 -387.48624 248.31683 -635.80307 300.74299 DYNA PROP> 21.29431 -385.04323 255.41179 2.44301 545.20014 DYNA INTERN> 82.98031 108.37902 0.00000 30.76090 37.09563 DYNA EXTERN> -142.67607 -486.93770 0.00000 -265.40516 0.00000 DYNA PRESS> 0.00000 -363.46676 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 -387.54261 260.43207 -647.97468 315.41608 DYNA PROP> 21.55455 -385.15874 267.65570 2.38387 -177.47738 DYNA INTERN> 81.45867 113.13393 0.00000 23.34211 40.23105 DYNA EXTERN> -150.42188 -492.50356 0.00000 -263.21500 0.00000 DYNA PRESS> 0.00000 118.31826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.49940 245.46125 -639.96065 297.28452 AVER PROP> 21.12666 -392.18765 252.40093 2.31175 268.75289 AVER INTERN> 83.65886 108.03414 0.00000 31.67954 35.72526 AVER EXTERN> -151.08254 -480.75110 0.00000 -267.22481 0.00000 AVER PRESS> 0.00000 -179.16859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 906.00000 11.05628 9.92125 10.64951 12.01588 FLUC PROP> 0.61644 11.11368 9.85708 0.34959 258.89504 FLUC INTERN> 6.23633 6.52756 0.00000 3.81158 4.35331 FLUC EXTERN> 7.20943 8.16846 0.00000 2.61619 0.00000 FLUC PRESS> 0.00000 172.59669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.93933196E-02 2.93933196E-02 E AT STEP 0 : -406.89901 -406.89901 CORR. COEFFICIENT : 0.76348385 0.76348385 VELOCITIES HAVE BEEN SCALED - 0.99206 OLD TEMPERATURE - 315.4161 NEW TEMPERATURE - 310.4293 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9100931 VELOCITY : 2.10190651E-15 -2.43644134E-15 3.09608847E-03 ANGULAR MOMENTUM : 153.64264 -78.014789 8.01731283E-11 KINETIC ENERGY : 1.68573589E-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> 453000 906.00000 -391.70013 256.27455 -647.97468 310.38080 DYNA PROP> 21.55455 -389.29283 263.49739 2.40729 -177.91773 DYNA INTERN> 81.45867 113.13393 0.00000 23.34211 40.23105 DYNA EXTERN> -150.42188 -492.50356 0.00000 -263.21500 0.00000 DYNA PRESS> 0.00000 118.61182 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 -391.20886 252.16942 -643.37827 305.40896 DYNA PROP> 21.98793 -389.37310 259.78898 1.83576 -16.85604 DYNA INTERN> 89.95772 103.49666 0.00000 30.63329 34.08635 DYNA EXTERN> -140.46021 -495.96177 0.00000 -265.13031 0.00000 DYNA PRESS> 0.00000 11.23736 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 -391.62392 251.49894 -643.12287 304.59693 DYNA PROP> 21.99742 -389.34241 258.85915 2.28152 576.66076 DYNA INTERN> 86.23159 99.26868 0.00000 29.45860 36.18704 DYNA EXTERN> -146.70906 -483.07736 0.00000 -264.48235 0.00000 DYNA PRESS> 0.00000 -384.44051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97423 OLD TEMPERATURE - 304.5969 NEW TEMPERATURE - 289.1015 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9080322 VELOCITY : -8.60573330E-15 3.72855766E-16 3.08321467E-04 ANGULAR MOMENTUM : 22.739738 -17.606665 -8.63707004E-11 KINETIC ENERGY : 1.67174617E-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> 453200 906.40000 -404.41900 238.70387 -643.12287 289.10049 DYNA PROP> 21.99742 -401.96715 246.06113 2.45185 575.09090 DYNA INTERN> 86.23159 99.26868 0.00000 29.45860 36.18704 DYNA EXTERN> -146.70906 -483.07736 0.00000 -264.48235 0.00000 DYNA PRESS> 0.00000 -383.39393 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 -404.78012 243.84598 -648.62610 295.32823 DYNA PROP> 21.31486 -402.32366 250.90834 2.45646 455.45488 DYNA INTERN> 82.08432 103.01716 0.00000 37.74355 37.52519 DYNA EXTERN> -162.50472 -478.30146 0.00000 -268.19014 0.00000 DYNA PRESS> 0.00000 -303.63659 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 -404.72012 256.14445 -660.86457 310.22323 DYNA PROP> 21.48727 -402.31348 263.12674 2.40664 370.61516 DYNA INTERN> 81.63612 106.78655 0.00000 22.04570 30.65127 DYNA EXTERN> -158.99334 -477.46196 0.00000 -265.52892 0.00000 DYNA PRESS> 0.00000 -247.07677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72012 256.14445 -660.86457 310.22323 DYNA PROP> 21.48727 -403.99736 263.12674 0.72276 370.61516 DYNA INTERN> 81.63612 106.78655 0.00000 22.04570 30.65127 DYNA EXTERN> -158.99334 -477.46196 0.00000 -265.52892 0.00000 DYNA PRESS> 0.00000 -247.07677 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 -405.25796 237.76655 -643.02451 287.96527 DYNA PROP> 20.20240 -402.24197 244.14631 3.01599 95.24259 DYNA INTERN> 79.19936 111.18557 0.00000 30.13577 35.49750 DYNA EXTERN> -162.39512 -467.01260 0.00000 -269.63499 0.00000 DYNA PRESS> 0.00000 -63.49506 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 -404.77128 259.64324 -664.41453 314.46071 DYNA PROP> 21.34182 -402.33876 266.68729 2.43252 -138.13997 DYNA INTERN> 75.29681 103.90916 0.00000 28.37195 30.49674 DYNA EXTERN> -150.94871 -480.51143 0.00000 -271.02904 0.00000 DYNA PRESS> 0.00000 92.09332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77128 259.64324 -664.41453 314.46071 DYNA PROP> 21.34182 -400.93438 266.68729 3.83691 -138.13997 DYNA INTERN> 75.29681 103.90916 0.00000 28.37195 30.49674 DYNA EXTERN> -150.94871 -480.51143 0.00000 -271.02904 0.00000 DYNA PRESS> 0.00000 92.09332 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 -404.65637 243.69789 -648.35427 295.14888 DYNA PROP> 21.32333 -402.26054 250.76818 2.39584 288.98758 DYNA INTERN> 83.32076 115.74156 0.00000 32.95068 36.04067 DYNA EXTERN> -162.26707 -485.74073 0.00000 -268.40014 0.00000 DYNA PRESS> 0.00000 -192.65839 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 -404.69591 253.41538 -658.11130 306.91798 DYNA PROP> 20.94308 -402.18039 260.21187 2.51552 215.54708 DYNA INTERN> 81.34770 111.82301 0.00000 26.61112 29.28447 DYNA EXTERN> -155.79494 -490.59565 0.00000 -260.78701 0.00000 DYNA PRESS> 0.00000 -143.69805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69591 253.41538 -658.11130 306.91798 DYNA PROP> 20.94308 -404.26339 260.21187 0.43252 215.54708 DYNA INTERN> 81.34770 111.82301 0.00000 26.61112 29.28447 DYNA EXTERN> -155.79494 -490.59565 0.00000 -260.78701 0.00000 DYNA PRESS> 0.00000 -143.69805 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 -404.26027 246.69663 -650.95690 298.78073 DYNA PROP> 22.13416 -402.22474 254.12587 2.03553 177.57251 DYNA INTERN> 92.71554 99.13954 0.00000 28.79739 36.59937 DYNA EXTERN> -150.96088 -496.97674 0.00000 -260.27112 0.00000 DYNA PRESS> 0.00000 -118.38167 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 -404.23095 237.29145 -641.52240 287.38986 DYNA PROP> 21.92642 -402.14483 244.63919 2.08612 -61.89118 DYNA INTERN> 84.97654 112.27824 0.00000 32.40928 33.18628 DYNA EXTERN> -151.42886 -495.70021 0.00000 -257.24368 0.00000 DYNA PRESS> 0.00000 41.26079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.02436 245.73085 -647.75521 297.61104 AVER PROP> 21.34179 -399.66211 252.81699 2.36225 253.82752 AVER INTERN> 83.24127 107.34717 0.00000 30.43041 36.05305 AVER EXTERN> -153.58855 -485.61650 0.00000 -265.62206 0.00000 AVER PRESS> 0.00000 -169.21834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 908.00000 5.18350 9.98356 9.38011 12.09135 FLUC PROP> 0.74054 5.18177 9.75548 0.48190 263.87994 FLUC INTERN> 6.53104 7.23085 0.00000 3.76565 4.60503 FLUC EXTERN> 7.22352 8.59908 0.00000 3.93489 0.00000 FLUC PRESS> 0.00000 175.91996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23142377E-02 -1.23142377E-02 E AT STEP 0 : -393.49883 -393.49883 CORR. COEFFICIENT : -0.68602236 -0.68602236 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23095 237.29145 -641.52240 287.38986 DYNA PROP> 21.92642 -403.21613 244.63919 1.01481 -61.89118 DYNA INTERN> 84.97654 112.27824 0.00000 32.40928 33.18628 DYNA EXTERN> -151.42886 -495.70021 0.00000 -257.24368 0.00000 DYNA PRESS> 0.00000 41.26079 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 -404.39531 234.65020 -639.04551 284.19098 DYNA PROP> 21.61851 -402.25882 242.07505 2.13649 476.56851 DYNA INTERN> 84.87210 110.58934 0.00000 35.92593 32.47635 DYNA EXTERN> -152.73861 -486.64852 0.00000 -263.52210 0.00000 DYNA PRESS> 0.00000 -317.71234 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 -404.86210 246.79297 -651.65506 298.89740 DYNA PROP> 21.11666 -402.35069 253.98808 2.51140 695.46172 DYNA INTERN> 91.87423 100.99101 0.00000 29.37375 27.92336 DYNA EXTERN> -156.77582 -477.15075 0.00000 -267.89084 0.00000 DYNA PRESS> 0.00000 -463.64115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86210 246.79297 -651.65506 298.89740 DYNA PROP> 21.11666 -403.59169 253.98808 1.27040 695.46172 DYNA INTERN> 91.87423 100.99101 0.00000 29.37375 27.92336 DYNA EXTERN> -156.77582 -477.15075 0.00000 -267.89084 0.00000 DYNA PRESS> 0.00000 -463.64115 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 -404.60745 250.69748 -655.30492 303.62625 DYNA PROP> 21.21241 -402.27504 257.83593 2.33241 -152.07097 DYNA INTERN> 80.24974 98.90634 0.00000 34.81361 40.98064 DYNA EXTERN> -151.77043 -489.58470 0.00000 -268.90013 0.00000 DYNA PRESS> 0.00000 101.38065 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 -404.72339 252.86787 -657.59126 306.25487 DYNA PROP> 21.13796 -402.11547 259.80649 2.60792 353.92883 DYNA INTERN> 86.66002 95.78274 0.00000 30.55953 37.76719 DYNA EXTERN> -148.22743 -493.11554 0.00000 -267.01777 0.00000 DYNA PRESS> 0.00000 -235.95255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72339 252.86787 -657.59126 306.25487 DYNA PROP> 21.13796 -401.60382 259.80649 3.11957 353.92883 DYNA INTERN> 86.66002 95.78274 0.00000 30.55953 37.76719 DYNA EXTERN> -148.22743 -493.11554 0.00000 -267.01777 0.00000 DYNA PRESS> 0.00000 -235.95255 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 -404.25311 235.84336 -640.09647 285.63605 DYNA PROP> 21.94326 -402.31712 243.47509 1.93599 166.79542 DYNA INTERN> 75.34913 105.54192 0.00000 39.85547 44.68173 DYNA EXTERN> -153.17487 -486.11196 0.00000 -266.23789 0.00000 DYNA PRESS> 0.00000 -111.19695 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 -405.50291 244.35026 -649.85317 295.93898 DYNA PROP> 20.71945 -402.28498 250.92814 3.21793 91.21270 DYNA INTERN> 79.97189 112.33040 0.00000 30.62466 31.53252 DYNA EXTERN> -148.86728 -489.32339 0.00000 -266.12199 0.00000 DYNA PRESS> 0.00000 -60.80847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.50291 244.35026 -649.85317 295.93898 DYNA PROP> 20.71945 -404.38133 250.92814 1.12158 91.21270 DYNA INTERN> 79.97189 112.33040 0.00000 30.62466 31.53252 DYNA EXTERN> -148.86728 -489.32339 0.00000 -266.12199 0.00000 DYNA PRESS> 0.00000 -60.80847 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 -404.59322 263.75663 -668.34986 319.44254 DYNA PROP> 22.15815 -402.31540 271.36408 2.27782 90.62403 DYNA INTERN> 93.88099 89.94941 0.00000 29.84892 25.13478 DYNA EXTERN> -153.12842 -486.83955 0.00000 -267.19599 0.00000 DYNA PRESS> 0.00000 -60.41602 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 -405.29838 242.73478 -648.03316 293.98242 DYNA PROP> 21.17557 -402.26570 249.48820 3.03268 746.22134 DYNA INTERN> 82.50909 114.39957 0.00000 23.04238 39.96525 DYNA EXTERN> -156.08128 -483.61841 0.00000 -268.24977 0.00000 DYNA PRESS> 0.00000 -497.48089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99034 OLD TEMPERATURE - 293.9824 NEW TEMPERATURE - 288.3305 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9478578 VELOCITY : -4.32969762E-15 -3.45658634E-15 7.30820187E-04 ANGULAR MOMENTUM : 222.25105 -1.4420688 8.13856704E-11 KINETIC ENERGY : 9.39255787E-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> 454800 909.60000 -410.00288 238.03028 -648.03316 288.28468 DYNA PROP> 21.17557 -407.75152 244.78235 2.25136 745.62400 DYNA INTERN> 82.50909 114.39957 0.00000 23.04238 39.96525 DYNA EXTERN> -156.08128 -483.61841 0.00000 -268.24977 0.00000 DYNA PRESS> 0.00000 -497.08267 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 -409.67825 250.77351 -660.45176 303.71834 DYNA PROP> 20.81837 -406.95681 257.46102 2.72143 -143.18432 DYNA INTERN> 66.81290 97.65376 0.00000 33.45848 43.41918 DYNA EXTERN> -152.58616 -483.85668 0.00000 -265.35322 0.00000 DYNA PRESS> 0.00000 95.45621 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 -410.30939 254.46205 -664.77144 308.18563 DYNA PROP> 20.07530 -407.00417 260.72502 3.30522 101.85259 DYNA INTERN> 70.92605 107.88562 0.00000 29.71795 35.22057 DYNA EXTERN> -145.97118 -497.65914 0.00000 -264.89132 0.00000 DYNA PRESS> 0.00000 -67.90173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.61314 245.48672 -651.09986 297.31537 AVER PROP> 21.54964 -403.21854 252.66865 2.39460 256.96393 AVER INTERN> 83.45158 105.44162 0.00000 29.99897 36.87481 AVER EXTERN> -152.65997 -487.85124 0.00000 -266.35564 0.00000 AVER PRESS> 0.00000 -171.30929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 910.00000 1.93428 9.21594 9.32695 11.16167 FLUC PROP> 0.69832 1.90719 8.98389 0.44958 282.19718 FLUC INTERN> 6.62316 6.29070 0.00000 3.73303 4.51191 FLUC EXTERN> 6.07894 5.06098 0.00000 2.46883 0.00000 FLUC PRESS> 0.00000 188.13145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.63891690E-03 -4.63891690E-03 E AT STEP 0 : -400.89676 -400.89676 CORR. COEFFICIENT : -0.70215464 -0.70215464 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30939 254.46205 -664.77144 308.18563 DYNA PROP> 20.07530 -410.23934 260.72502 0.07005 101.85259 DYNA INTERN> 70.92605 107.88562 0.00000 29.71795 35.22057 DYNA EXTERN> -145.97118 -497.65914 0.00000 -264.89132 0.00000 DYNA PRESS> 0.00000 -67.90173 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 -409.57907 245.36136 -654.94043 297.16354 DYNA PROP> 21.35583 -407.09419 252.38045 2.48488 -56.05205 DYNA INTERN> 75.30171 107.72543 0.00000 34.42176 31.96887 DYNA EXTERN> -142.80568 -497.46278 0.00000 -264.08974 0.00000 DYNA PRESS> 0.00000 37.36804 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 -409.67748 241.98173 -651.65921 293.07039 DYNA PROP> 21.42170 -407.15763 248.76025 2.51984 922.45839 DYNA INTERN> 93.14886 106.58506 0.00000 27.22848 30.57359 DYNA EXTERN> -154.35495 -487.30380 0.00000 -267.53644 0.00000 DYNA PRESS> 0.00000 -614.97226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.67748 241.98173 -651.65921 293.07039 DYNA PROP> 21.42170 -408.56913 248.76025 1.10835 922.45839 DYNA INTERN> 93.14886 106.58506 0.00000 27.22848 30.57359 DYNA EXTERN> -154.35495 -487.30380 0.00000 -267.53644 0.00000 DYNA PRESS> 0.00000 -614.97226 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 -409.73596 244.32966 -654.06562 295.91403 DYNA PROP> 21.65619 -407.23265 251.40833 2.50331 416.36588 DYNA INTERN> 88.10627 118.14468 0.00000 18.13785 35.36915 DYNA EXTERN> -159.66623 -483.01753 0.00000 -271.13983 0.00000 DYNA PRESS> 0.00000 -277.57726 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 -409.06459 232.51680 -641.58139 281.60717 DYNA PROP> 22.63409 -407.31010 240.29800 1.75448 3.09574 DYNA INTERN> 88.52470 92.83614 0.00000 34.14635 41.53766 DYNA EXTERN> -141.19502 -486.37243 0.00000 -271.05879 0.00000 DYNA PRESS> 0.00000 -2.06383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.06459 232.51680 -641.58139 281.60717 DYNA PROP> 22.63409 -403.42938 240.29800 5.63521 3.09574 DYNA INTERN> 88.52470 92.83614 0.00000 34.14635 41.53766 DYNA EXTERN> -141.19502 -486.37243 0.00000 -271.05879 0.00000 DYNA PRESS> 0.00000 -2.06383 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 -410.81505 254.33640 -665.15145 308.03345 DYNA PROP> 19.51086 -407.37598 260.50718 3.43907 599.77544 DYNA INTERN> 66.05503 100.32873 0.00000 31.11831 32.03722 DYNA EXTERN> -144.84999 -476.00250 0.00000 -273.83824 0.00000 DYNA PRESS> 0.00000 -399.85030 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 -409.28186 223.76688 -633.04874 271.00991 DYNA PROP> 21.62882 -407.31226 231.08760 1.96960 543.62681 DYNA INTERN> 89.57781 122.32678 0.00000 31.44267 32.32286 DYNA EXTERN> -157.68735 -475.81415 0.00000 -275.21736 0.00000 DYNA PRESS> 0.00000 -362.41787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.05715 OLD TEMPERATURE - 271.0099 NEW TEMPERATURE - 302.8693 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9382145 VELOCITY : -6.60332233E-15 -9.03951115E-15 -7.41760827E-04 ANGULAR MOMENTUM : -73.275987 24.025220 1.40492652E-10 KINETIC ENERGY : 9.67588275E-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> 455600 911.20000 -382.98165 250.06709 -633.04874 302.86278 DYNA PROP> 21.62882 -380.54136 257.39446 2.44029 546.90322 DYNA INTERN> 89.57781 122.32678 0.00000 31.44267 32.32286 DYNA EXTERN> -157.68735 -475.81415 0.00000 -275.21736 0.00000 DYNA PRESS> 0.00000 -364.60215 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 -382.99096 258.57139 -641.56235 313.16255 DYNA PROP> 21.13963 -380.33667 265.69974 2.65429 -117.72362 DYNA INTERN> 78.28898 115.48154 0.00000 29.07896 34.90990 DYNA EXTERN> -146.16903 -485.03191 0.00000 -268.12079 0.00000 DYNA PRESS> 0.00000 78.48241 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 -382.54784 241.50705 -624.05489 292.49549 DYNA PROP> 22.23717 -380.22367 249.15866 2.32417 448.33411 DYNA INTERN> 85.76525 119.03516 0.00000 45.43536 33.22262 DYNA EXTERN> -146.97345 -488.18725 0.00000 -272.35257 0.00000 DYNA PRESS> 0.00000 -298.88940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98482 OLD TEMPERATURE - 292.4955 NEW TEMPERATURE - 283.6816 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9445338 VELOCITY : -1.55404970E-15 1.14063182E-15 -1.68840466E-03 ANGULAR MOMENTUM : -35.498677 19.526710 6.97095526E-11 KINETIC ENERGY : 5.01320997E-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> 455800 911.60000 -389.83154 234.22334 -624.05489 283.67400 DYNA PROP> 22.23717 -387.28145 241.87120 2.55010 447.17959 DYNA INTERN> 85.76525 119.03516 0.00000 45.43536 33.22262 DYNA EXTERN> -146.97345 -488.18725 0.00000 -272.35257 0.00000 DYNA PRESS> 0.00000 -298.11973 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 -390.19412 243.17816 -633.37228 294.51941 DYNA PROP> 21.50127 -387.53958 250.34343 2.65455 69.69601 DYNA INTERN> 80.21973 106.13343 0.00000 30.85616 38.43342 DYNA EXTERN> -134.78304 -490.29877 0.00000 -263.93322 0.00000 DYNA PRESS> 0.00000 -46.46401 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 -389.22286 233.76219 -622.98505 283.11549 DYNA PROP> 22.73856 -387.55792 241.77321 1.66494 735.72474 DYNA INTERN> 93.43427 118.56311 0.00000 31.44146 29.82060 DYNA EXTERN> -141.97565 -485.95850 0.00000 -268.31034 0.00000 DYNA PRESS> 0.00000 -490.48316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.32401 243.10436 -643.42837 294.43003 AVER PROP> 21.54399 -397.92233 250.30962 2.40168 253.94982 AVER INTERN> 84.17010 108.68921 0.00000 30.67685 35.37678 AVER EXTERN> -145.91904 -487.14895 0.00000 -269.27331 0.00000 AVER PRESS> 0.00000 -169.29988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 912.00000 11.60620 9.89103 11.32624 11.97928 FLUC PROP> 0.67223 11.64052 9.75229 0.41201 316.67868 FLUC INTERN> 7.01921 7.00850 0.00000 4.88474 4.25885 FLUC EXTERN> 6.34817 8.51663 0.00000 3.35547 0.00000 FLUC PRESS> 0.00000 211.11912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.17187680E-02 3.17187680E-02 E AT STEP 0 : -413.79758 -413.79758 CORR. COEFFICIENT : 0.78659838 0.78659838 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.22286 233.76219 -622.98505 283.11549 DYNA PROP> 22.73856 -384.87144 241.77321 4.35142 735.72474 DYNA INTERN> 93.43427 118.56311 0.00000 31.44146 29.82060 DYNA EXTERN> -141.97565 -485.95850 0.00000 -268.31034 0.00000 DYNA PRESS> 0.00000 -490.48316 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 -390.00456 254.66044 -644.66499 308.42590 DYNA PROP> 21.79207 -387.70787 261.93291 2.29669 147.25192 DYNA INTERN> 81.30489 107.93774 0.00000 36.49721 36.28772 DYNA EXTERN> -157.44087 -481.72975 0.00000 -267.52194 0.00000 DYNA PRESS> 0.00000 -98.16794 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 -389.71420 251.18406 -640.89825 304.21556 DYNA PROP> 21.97642 -387.68080 258.78415 2.03340 -113.23541 DYNA INTERN> 91.48335 107.55632 0.00000 27.16832 34.68082 DYNA EXTERN> -142.17368 -492.36233 0.00000 -267.25106 0.00000 DYNA PRESS> 0.00000 75.49027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.71420 251.18406 -640.89825 304.21556 DYNA PROP> 21.97642 -385.87389 258.78415 3.84031 -113.23541 DYNA INTERN> 91.48335 107.55632 0.00000 27.16832 34.68082 DYNA EXTERN> -142.17368 -492.36233 0.00000 -267.25106 0.00000 DYNA PRESS> 0.00000 75.49027 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 -390.26653 253.98839 -644.25491 307.61196 DYNA PROP> 21.12822 -387.79416 261.08509 2.47237 3.52479 DYNA INTERN> 75.37975 128.40435 0.00000 23.66826 34.20290 DYNA EXTERN> -148.01100 -488.72905 0.00000 -269.17012 0.00000 DYNA PRESS> 0.00000 -2.34986 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 -389.55158 247.14447 -636.69605 299.32312 DYNA PROP> 21.80354 -387.78477 254.74350 1.76680 97.49268 DYNA INTERN> 82.42115 119.37332 0.00000 29.57161 36.28542 DYNA EXTERN> -150.03512 -487.10027 0.00000 -267.21216 0.00000 DYNA PRESS> 0.00000 -64.99512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98348 OLD TEMPERATURE - 299.3231 NEW TEMPERATURE - 289.5175 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9537266 VELOCITY : 2.30657946E-15 7.25518861E-15 -1.89583798E-03 ANGULAR MOMENTUM : -122.97258 70.282757 3.16962053E-11 KINETIC ENERGY : 6.32070104E-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> 456400 912.80000 -397.67000 239.02606 -636.69605 289.49069 DYNA PROP> 21.80354 -395.13601 246.62383 2.53398 96.64245 DYNA INTERN> 82.42115 119.37332 0.00000 29.57161 36.28542 DYNA EXTERN> -150.03512 -487.10027 0.00000 -267.21216 0.00000 DYNA PRESS> 0.00000 -64.42830 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 -398.17635 235.60288 -633.77923 285.34479 DYNA PROP> 20.49145 -395.72950 242.58048 2.44686 435.97347 DYNA INTERN> 74.34183 119.73504 0.00000 32.64794 34.47279 DYNA EXTERN> -148.73350 -476.87712 0.00000 -269.36620 0.00000 DYNA PRESS> 0.00000 -290.64898 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 -397.32866 233.40320 -630.73186 282.68071 DYNA PROP> 22.51345 -395.88273 241.22887 1.44593 -176.95365 DYNA INTERN> 86.37288 105.37697 0.00000 32.36199 31.39550 DYNA EXTERN> -136.56113 -481.79044 0.00000 -267.88763 0.00000 DYNA PRESS> 0.00000 117.96910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.32866 233.40320 -630.73186 282.68071 DYNA PROP> 22.51345 -397.74469 241.22887 -0.41603 -176.95365 DYNA INTERN> 86.37288 105.37697 0.00000 32.36199 31.39550 DYNA EXTERN> -136.56113 -481.79044 0.00000 -267.88763 0.00000 DYNA PRESS> 0.00000 117.96910 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 -398.64059 241.45695 -640.09754 292.43481 DYNA PROP> 21.35344 -396.02773 248.23736 2.61286 634.21326 DYNA INTERN> 83.25200 113.83994 0.00000 37.86378 35.21587 DYNA EXTERN> -163.94032 -472.46812 0.00000 -273.86068 0.00000 DYNA PRESS> 0.00000 -422.80884 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 -398.12511 241.15166 -639.27677 292.06507 DYNA PROP> 21.93429 -396.05780 248.44269 2.06731 65.93383 DYNA INTERN> 82.88432 114.55302 0.00000 33.89397 33.36199 DYNA EXTERN> -150.73433 -483.53623 0.00000 -269.69950 0.00000 DYNA PRESS> 0.00000 -43.95589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.12511 241.15166 -639.27677 292.06507 DYNA PROP> 21.93429 -394.99718 248.44269 3.12794 65.93383 DYNA INTERN> 82.88432 114.55302 0.00000 33.89397 33.36199 DYNA EXTERN> -150.73433 -483.53623 0.00000 -269.69950 0.00000 DYNA PRESS> 0.00000 -43.95589 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 -398.85979 257.00939 -655.86918 311.27078 DYNA PROP> 20.75884 -395.91229 263.42237 2.94750 72.27816 DYNA INTERN> 80.72674 103.90137 0.00000 31.45636 34.75835 DYNA EXTERN> -143.34177 -495.48734 0.00000 -267.88290 0.00000 DYNA PRESS> 0.00000 -48.18544 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 -397.87692 244.43587 -642.31279 296.04266 DYNA PROP> 22.14592 -396.00164 251.84824 1.87528 465.32985 DYNA INTERN> 91.40991 91.88305 0.00000 41.34583 36.26967 DYNA EXTERN> -148.22429 -487.01511 0.00000 -267.98185 0.00000 DYNA PRESS> 0.00000 -310.21990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.00621 247.44148 -642.44769 299.68283 AVER PROP> 21.44659 -392.63741 254.55068 2.36880 238.87364 AVER INTERN> 82.57108 110.28148 0.00000 32.26106 34.27039 AVER EXTERN> -148.77992 -484.05457 0.00000 -268.99722 0.00000 AVER PRESS> 0.00000 -159.24909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 914.00000 4.03306 9.34473 9.71701 11.31765 FLUC PROP> 0.63980 4.04647 9.15202 0.41208 288.18645 FLUC INTERN> 6.24873 7.51287 0.00000 4.52472 3.90166 FLUC EXTERN> 7.46796 6.74783 0.00000 1.99894 0.00000 FLUC PRESS> 0.00000 192.12430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.20075754E-02 -1.20075754E-02 E AT STEP 0 : -386.62761 -386.62761 CORR. COEFFICIENT : -0.85662085 -0.85662085 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.87692 244.43587 -642.31279 296.04266 DYNA PROP> 22.14592 -397.66029 251.84824 0.21663 465.32985 DYNA INTERN> 91.40991 91.88305 0.00000 41.34583 36.26967 DYNA EXTERN> -148.22429 -487.01511 0.00000 -267.98185 0.00000 DYNA PRESS> 0.00000 -310.21990 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 -398.47312 246.31860 -644.79172 298.32289 DYNA PROP> 20.94617 -395.88232 253.08618 2.59079 151.94183 DYNA INTERN> 78.38672 114.03283 0.00000 36.00575 30.35552 DYNA EXTERN> -156.62817 -475.28569 0.00000 -271.65869 0.00000 DYNA PRESS> 0.00000 -101.29455 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 -397.80529 245.67548 -643.48076 297.54398 DYNA PROP> 21.87919 -395.74671 252.92025 2.05858 377.74977 DYNA INTERN> 89.19764 108.64830 0.00000 31.16475 35.43462 DYNA EXTERN> -152.83633 -485.26938 0.00000 -269.82036 0.00000 DYNA PRESS> 0.00000 -251.83318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.80529 245.67548 -643.48076 297.54398 DYNA PROP> 21.87919 -396.38996 252.92025 1.41532 377.74977 DYNA INTERN> 89.19764 108.64830 0.00000 31.16475 35.43462 DYNA EXTERN> -152.83633 -485.26938 0.00000 -269.82036 0.00000 DYNA PRESS> 0.00000 -251.83318 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 -398.25134 252.09773 -650.34907 305.32214 DYNA PROP> 21.09593 -395.80769 258.98446 2.44365 218.33484 DYNA INTERN> 75.18281 112.94753 0.00000 31.51975 35.40855 DYNA EXTERN> -137.27296 -497.55270 0.00000 -270.58204 0.00000 DYNA PRESS> 0.00000 -145.55656 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 -398.07494 246.27029 -644.34524 298.26438 DYNA PROP> 21.42928 -395.83821 253.27508 2.23673 174.24544 DYNA INTERN> 83.53218 117.86087 0.00000 31.66472 28.64571 DYNA EXTERN> -140.82854 -497.04892 0.00000 -268.17125 0.00000 DYNA PRESS> 0.00000 -116.16362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.07494 246.27029 -644.34524 298.26438 DYNA PROP> 21.42928 -395.59694 253.27508 2.47800 174.24544 DYNA INTERN> 83.53218 117.86087 0.00000 31.66472 28.64571 DYNA EXTERN> -140.82854 -497.04892 0.00000 -268.17125 0.00000 DYNA PRESS> 0.00000 -116.16362 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 -398.62903 259.33046 -657.95949 314.08189 DYNA PROP> 20.33928 -395.80146 265.71710 2.82757 151.51232 DYNA INTERN> 75.01893 101.90462 0.00000 28.59866 31.00155 DYNA EXTERN> -139.75685 -485.69397 0.00000 -269.03245 0.00000 DYNA PRESS> 0.00000 -101.00821 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 -398.52716 259.58414 -658.11130 314.38913 DYNA PROP> 21.06363 -395.88153 266.23472 2.64563 636.38576 DYNA INTERN> 90.33554 90.67712 0.00000 30.80685 38.61597 DYNA EXTERN> -147.85428 -487.59681 0.00000 -273.09569 0.00000 DYNA PRESS> 0.00000 -424.25717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98989 OLD TEMPERATURE - 314.3891 NEW TEMPERATURE - 308.0635 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1078639 VELOCITY : -1.60890719E-14 1.03761984E-14 -4.13225344E-03 ANGULAR MOMENTUM : 102.15945 19.463835 2.00623493E-10 KINETIC ENERGY : 3.00287123E-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> 457600 915.20000 -403.78773 254.32357 -658.11130 308.01792 DYNA PROP> 21.06363 -401.57159 260.97333 2.21614 635.86998 DYNA INTERN> 90.33554 90.67712 0.00000 30.80685 38.61597 DYNA EXTERN> -147.85428 -487.59681 0.00000 -273.09569 0.00000 DYNA PRESS> 0.00000 -423.91332 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 -403.84253 240.22853 -644.07107 290.94705 DYNA PROP> 20.66057 -401.26871 246.75070 2.57382 -19.87087 DYNA INTERN> 78.06724 116.61182 0.00000 28.04055 31.27533 DYNA EXTERN> -146.28436 -481.24504 0.00000 -270.53662 0.00000 DYNA PRESS> 0.00000 13.24725 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 -403.44854 243.76851 -647.21704 295.23440 DYNA PROP> 21.41776 -401.39081 250.84408 2.05773 516.56379 DYNA INTERN> 86.72204 114.11657 0.00000 33.28305 28.08538 DYNA EXTERN> -158.07638 -476.95186 0.00000 -274.39584 0.00000 DYNA PRESS> 0.00000 -344.37586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44854 243.76851 -647.21704 295.23440 DYNA PROP> 21.41776 -400.37512 250.84408 3.07342 516.56379 DYNA INTERN> 86.72204 114.11657 0.00000 33.28305 28.08538 DYNA EXTERN> -158.07638 -476.95186 0.00000 -274.39584 0.00000 DYNA PRESS> 0.00000 -344.37586 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 -403.64421 252.30828 -655.95249 305.57714 DYNA PROP> 20.82418 -401.28311 259.02859 2.36110 -125.00755 DYNA INTERN> 75.74282 97.10792 0.00000 39.66489 38.93395 DYNA EXTERN> -138.93222 -499.59622 0.00000 -268.87363 0.00000 DYNA PRESS> 0.00000 83.33837 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 -403.54783 239.86782 -643.41565 290.51018 DYNA PROP> 20.82212 -401.15092 246.57368 2.39691 344.94361 DYNA INTERN> 81.71256 109.89580 0.00000 37.54976 36.82064 DYNA EXTERN> -155.93759 -487.94480 0.00000 -265.51202 0.00000 DYNA PRESS> 0.00000 -229.96240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.31150 246.16551 -646.47702 298.13748 AVER PROP> 21.16083 -398.00246 253.09085 2.30905 271.73787 AVER INTERN> 81.05027 110.00977 0.00000 33.36640 33.54993 AVER EXTERN> -147.37569 -487.06861 0.00000 -270.00908 0.00000 AVER PRESS> 0.00000 -181.15858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 916.00000 2.68368 8.52899 8.34711 10.32968 FLUC PROP> 0.51648 2.68319 8.37607 0.32732 275.00459 FLUC INTERN> 6.11434 7.16495 0.00000 4.40900 4.09127 FLUC EXTERN> 6.76550 7.16565 0.00000 1.93904 0.00000 FLUC PRESS> 0.00000 183.33639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.85790645E-03 -7.85790645E-03 E AT STEP 0 : -394.06958 -394.06958 CORR. COEFFICIENT : -0.84540427 -0.84540427 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54783 239.86782 -643.41565 290.51018 DYNA PROP> 20.82212 -402.86826 246.57368 0.67957 344.94361 DYNA INTERN> 81.71256 109.89580 0.00000 37.54976 36.82064 DYNA EXTERN> -155.93759 -487.94480 0.00000 -265.51202 0.00000 DYNA PRESS> 0.00000 -229.96240 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 -402.55540 239.40864 -641.96403 289.95405 DYNA PROP> 22.48358 -401.13499 247.14456 1.42041 -61.79036 DYNA INTERN> 80.60916 109.36635 0.00000 37.07038 37.46959 DYNA EXTERN> -139.08702 -503.78871 0.00000 -263.60379 0.00000 DYNA PRESS> 0.00000 41.19357 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 -402.92322 238.60665 -641.52987 288.98274 DYNA PROP> 21.85874 -401.12106 246.03064 1.80215 -222.66543 DYNA INTERN> 79.26633 114.11888 0.00000 32.71641 35.08463 DYNA EXTERN> -135.98163 -501.64094 0.00000 -265.09354 0.00000 DYNA PRESS> 0.00000 148.44362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92322 238.60665 -641.52987 288.98274 DYNA PROP> 21.85874 -399.65459 246.03064 3.26863 -222.66543 DYNA INTERN> 79.26633 114.11888 0.00000 32.71641 35.08463 DYNA EXTERN> -135.98163 -501.64094 0.00000 -265.09354 0.00000 DYNA PRESS> 0.00000 148.44362 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 -402.55703 232.22573 -634.78275 281.25464 DYNA PROP> 22.27570 -401.13830 240.09475 1.41873 75.84797 DYNA INTERN> 84.43017 113.36099 0.00000 35.25883 32.92230 DYNA EXTERN> -142.92631 -489.31125 0.00000 -268.51749 0.00000 DYNA PRESS> 0.00000 -50.56531 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 -403.16696 236.54290 -639.70986 286.48328 DYNA PROP> 21.61786 -401.07942 243.85497 2.08754 222.50037 DYNA INTERN> 79.85114 101.84204 0.00000 39.98487 32.47743 DYNA EXTERN> -154.87011 -471.50620 0.00000 -267.48904 0.00000 DYNA PRESS> 0.00000 -148.33358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16696 236.54290 -639.70986 286.48328 DYNA PROP> 21.61786 -399.90089 243.85497 3.26607 222.50037 DYNA INTERN> 79.85114 101.84204 0.00000 39.98487 32.47743 DYNA EXTERN> -154.87011 -471.50620 0.00000 -267.48904 0.00000 DYNA PRESS> 0.00000 -148.33358 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 -403.01353 231.80153 -634.81506 280.74088 DYNA PROP> 21.73044 -401.11132 239.09766 1.90221 124.78888 DYNA INTERN> 82.04686 120.19626 0.00000 41.68386 30.91121 DYNA EXTERN> -155.01931 -491.27108 0.00000 -263.36285 0.00000 DYNA PRESS> 0.00000 -83.19259 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 -403.29544 249.47608 -652.77152 302.14699 DYNA PROP> 20.84526 -401.06301 256.34890 2.23243 308.01761 DYNA INTERN> 78.86478 104.99339 0.00000 31.28922 32.24872 DYNA EXTERN> -150.33310 -487.72947 0.00000 -262.10506 0.00000 DYNA PRESS> 0.00000 -205.34507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.29544 249.47608 -652.77152 302.14699 DYNA PROP> 20.84526 -402.06213 256.34890 1.23331 308.01761 DYNA INTERN> 78.86478 104.99339 0.00000 31.28922 32.24872 DYNA EXTERN> -150.33310 -487.72947 0.00000 -262.10506 0.00000 DYNA PRESS> 0.00000 -205.34507 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 -403.21643 236.83482 -640.05125 286.83683 DYNA PROP> 21.17481 -400.97369 243.80211 2.24274 187.65228 DYNA INTERN> 77.64818 112.74846 0.00000 34.79531 47.04608 DYNA EXTERN> -165.87729 -481.56945 0.00000 -264.84254 0.00000 DYNA PRESS> 0.00000 -125.10152 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 -403.83265 244.97265 -648.80530 296.69277 DYNA PROP> 20.45874 -401.12029 251.41806 2.71237 496.76433 DYNA INTERN> 77.30864 113.82857 0.00000 38.80297 34.20577 DYNA EXTERN> -158.08468 -486.77186 0.00000 -268.09472 0.00000 DYNA PRESS> 0.00000 -331.17622 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> 458800 917.60000 -403.83265 244.97265 -648.80530 296.69277 DYNA PROP> 20.45874 -404.33618 251.41806 -0.50353 496.76433 DYNA INTERN> 77.30864 113.82857 0.00000 38.80297 34.20577 DYNA EXTERN> -158.08468 -486.77186 0.00000 -268.09472 0.00000 DYNA PRESS> 0.00000 -331.17622 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 -403.50444 235.52195 -639.02639 285.24677 DYNA PROP> 20.66499 -401.10677 242.35029 2.39767 107.88820 DYNA INTERN> 83.82695 114.70434 0.00000 29.19601 32.47293 DYNA EXTERN> -145.79058 -485.03861 0.00000 -268.39742 0.00000 DYNA PRESS> 0.00000 -71.92547 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 -403.12421 224.25227 -627.37648 271.59777 DYNA PROP> 20.85869 -401.14133 231.18209 1.98289 628.68441 DYNA INTERN> 84.42631 111.32605 0.00000 33.98838 42.60704 DYNA EXTERN> -147.76124 -482.05143 0.00000 -269.91159 0.00000 DYNA PRESS> 0.00000 -419.12294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.39081 243.78055 -647.17135 295.24898 AVER PROP> 21.14809 -401.08139 250.70781 2.30941 233.97855 AVER INTERN> 80.42038 107.59727 0.00000 35.52167 34.79819 AVER EXTERN> -152.63694 -486.71120 0.00000 -266.16072 0.00000 AVER PRESS> 0.00000 -155.98570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 918.00000 0.38531 8.74432 8.98612 10.59048 FLUC PROP> 0.67509 0.07705 8.52378 0.41551 309.87477 FLUC INTERN> 6.24104 7.26988 0.00000 4.27117 3.76993 FLUC EXTERN> 6.92515 7.94746 0.00000 2.10010 0.00000 FLUC PRESS> 0.00000 206.58318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.49914533E-05 3.49914533E-05 E AT STEP 0 : -401.09891 -401.09891 CORR. COEFFICIENT : 0.13110007 0.13110007 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.12421 224.25227 -627.37648 271.59777 DYNA PROP> 20.85869 -400.74302 231.18209 2.38119 628.68441 DYNA INTERN> 84.42631 111.32605 0.00000 33.98838 42.60704 DYNA EXTERN> -147.76124 -482.05143 0.00000 -269.91159 0.00000 DYNA PRESS> 0.00000 -419.12294 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 -403.17331 247.17279 -650.34610 299.35741 DYNA PROP> 21.35943 -401.14089 254.17713 2.03242 563.22572 DYNA INTERN> 83.38058 113.00389 0.00000 26.79764 34.00708 DYNA EXTERN> -152.85719 -487.90299 0.00000 -266.77511 0.00000 DYNA PRESS> 0.00000 -375.48382 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 -403.35388 229.56839 -632.92227 278.03626 DYNA PROP> 21.05681 -401.11931 236.45783 2.23458 270.82625 DYNA INTERN> 83.39713 111.40843 0.00000 28.93935 35.51953 DYNA EXTERN> -136.49534 -488.50973 0.00000 -267.18164 0.00000 DYNA PRESS> 0.00000 -180.55083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35388 229.56839 -632.92227 278.03626 DYNA PROP> 21.05681 -399.25313 236.45783 4.10075 270.82625 DYNA INTERN> 83.39713 111.40843 0.00000 28.93935 35.51953 DYNA EXTERN> -136.49534 -488.50973 0.00000 -267.18164 0.00000 DYNA PRESS> 0.00000 -180.55083 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 -403.67367 249.24864 -652.92230 301.87153 DYNA PROP> 20.22142 -401.24806 255.88665 2.42561 439.62334 DYNA INTERN> 81.13371 106.28042 0.00000 37.39168 34.49569 DYNA EXTERN> -163.27591 -479.90864 0.00000 -269.03927 0.00000 DYNA PRESS> 0.00000 -293.08222 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 -403.50248 257.12085 -660.62334 311.40577 DYNA PROP> 20.74101 -401.17386 263.95147 2.32862 410.45488 DYNA INTERN> 88.09510 96.14962 0.00000 27.57116 40.37400 DYNA EXTERN> -158.72953 -482.73952 0.00000 -271.34415 0.00000 DYNA PRESS> 0.00000 -273.63659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.50248 257.12085 -660.62334 311.40577 DYNA PROP> 20.74101 -400.85594 263.95147 2.64654 410.45488 DYNA INTERN> 88.09510 96.14962 0.00000 27.57116 40.37400 DYNA EXTERN> -158.72953 -482.73952 0.00000 -271.34415 0.00000 DYNA PRESS> 0.00000 -273.63659 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 -403.48759 250.69496 -654.18255 303.62321 DYNA PROP> 21.43968 -401.04674 257.60438 2.44085 63.24805 DYNA INTERN> 88.62887 91.29058 0.00000 29.06046 36.90987 DYNA EXTERN> -143.75764 -491.36990 0.00000 -264.94479 0.00000 DYNA PRESS> 0.00000 -42.16537 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 -403.55038 245.77830 -649.32869 297.66852 DYNA PROP> 20.86646 -401.00265 252.61862 2.54774 531.97390 DYNA INTERN> 81.19395 107.65934 0.00000 26.83384 37.05191 DYNA EXTERN> -153.01352 -480.75109 0.00000 -268.30311 0.00000 DYNA PRESS> 0.00000 -354.64927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55038 245.77830 -649.32869 297.66852 DYNA PROP> 20.86646 -402.39582 252.61862 1.15456 531.97390 DYNA INTERN> 81.19395 107.65934 0.00000 26.83384 37.05191 DYNA EXTERN> -153.01352 -480.75109 0.00000 -268.30311 0.00000 DYNA PRESS> 0.00000 -354.64927 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 -402.80338 230.87009 -633.67347 279.61279 DYNA PROP> 22.19177 -401.03827 238.54179 1.76511 522.76890 DYNA INTERN> 86.13435 119.07104 0.00000 32.69995 33.58732 DYNA EXTERN> -156.60125 -484.00537 0.00000 -264.55952 0.00000 DYNA PRESS> 0.00000 -348.51260 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 -403.47096 245.82692 -649.29787 297.72739 DYNA PROP> 21.37344 -401.04824 252.74500 2.42272 340.04266 DYNA INTERN> 83.69870 101.55456 0.00000 30.42978 29.15953 DYNA EXTERN> -146.32151 -481.94599 0.00000 -265.87295 0.00000 DYNA PRESS> 0.00000 -226.69511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47096 245.82692 -649.29787 297.72739 DYNA PROP> 21.37344 -402.43169 252.74500 1.03926 340.04266 DYNA INTERN> 83.69870 101.55456 0.00000 30.42978 29.15953 DYNA EXTERN> -146.32151 -481.94599 0.00000 -265.87295 0.00000 DYNA PRESS> 0.00000 -226.69511 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 -403.04066 240.45651 -643.49717 291.22315 DYNA PROP> 21.45957 -400.99867 247.61843 2.04198 88.37330 DYNA INTERN> 76.53325 112.51583 0.00000 32.77839 46.32094 DYNA EXTERN> -159.06553 -486.64451 0.00000 -265.93554 0.00000 DYNA PRESS> 0.00000 -58.91553 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 -403.43055 255.13919 -658.56974 309.00573 DYNA PROP> 21.16089 -401.06911 261.93439 2.36144 13.04134 DYNA INTERN> 79.52389 101.47058 0.00000 26.21719 35.77162 DYNA EXTERN> -153.80329 -484.00937 0.00000 -263.74035 0.00000 DYNA PRESS> 0.00000 -8.69422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.38580 244.60268 -647.98849 296.24469 AVER PROP> 21.03419 -401.07937 251.52256 2.30644 251.87918 AVER INTERN> 80.24024 107.86039 0.00000 32.01353 36.17966 AVER EXTERN> -151.96158 -485.33096 0.00000 -266.98975 0.00000 AVER PRESS> 0.00000 -167.91945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 920.00000 0.31843 8.42995 8.63269 10.20973 FLUC PROP> 0.55556 0.09021 8.24596 0.33801 249.02564 FLUC INTERN> 5.82186 6.88669 0.00000 3.85309 4.16176 FLUC EXTERN> 7.11808 6.26225 0.00000 1.79351 0.00000 FLUC PRESS> 0.00000 166.01710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.09140541E-04 2.09140541E-04 E AT STEP 0 : -401.18404 -401.18404 CORR. COEFFICIENT : 0.66926548 0.66926548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43055 255.13919 -658.56974 309.00573 DYNA PROP> 21.16089 -402.10101 261.93439 1.32954 13.04134 DYNA INTERN> 79.52389 101.47058 0.00000 26.21719 35.77162 DYNA EXTERN> -153.80329 -484.00937 0.00000 -263.74035 0.00000 DYNA PRESS> 0.00000 -8.69422 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 -403.20442 240.15940 -643.36381 290.86331 DYNA PROP> 21.61884 -401.17910 247.39834 2.02532 64.34666 DYNA INTERN> 89.42217 107.12499 0.00000 31.21742 35.36025 DYNA EXTERN> -149.62571 -491.54154 0.00000 -265.32140 0.00000 DYNA PRESS> 0.00000 -42.89777 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 -403.28234 236.75429 -640.03663 286.73929 DYNA PROP> 21.20927 -401.19568 244.08473 2.08666 549.64826 DYNA INTERN> 78.72327 113.92186 0.00000 33.37827 45.41197 DYNA EXTERN> -162.25907 -482.64251 0.00000 -266.57042 0.00000 DYNA PRESS> 0.00000 -366.43217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.28234 236.75429 -640.03663 286.73929 DYNA PROP> 21.20927 -399.41170 244.08473 3.87065 549.64826 DYNA INTERN> 78.72327 113.92186 0.00000 33.37827 45.41197 DYNA EXTERN> -162.25907 -482.64251 0.00000 -266.57042 0.00000 DYNA PRESS> 0.00000 -366.43217 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 -403.49121 247.39610 -650.88731 299.62787 DYNA PROP> 20.72311 -401.07806 254.18745 2.41315 631.79927 DYNA INTERN> 89.45196 106.19268 0.00000 31.90131 31.76727 DYNA EXTERN> -154.27553 -488.54142 0.00000 -267.38359 0.00000 DYNA PRESS> 0.00000 -421.19951 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 -402.77553 241.50973 -644.28526 292.49874 DYNA PROP> 21.68854 -400.86455 248.70580 1.91098 321.24902 DYNA INTERN> 85.47416 99.51592 0.00000 33.28824 37.00030 DYNA EXTERN> -151.90342 -483.99708 0.00000 -263.66338 0.00000 DYNA PRESS> 0.00000 -214.16601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.77553 241.50973 -644.28526 292.49874 DYNA PROP> 21.68854 -400.09706 248.70580 2.67847 321.24902 DYNA INTERN> 85.47416 99.51592 0.00000 33.28824 37.00030 DYNA EXTERN> -151.90342 -483.99708 0.00000 -263.66338 0.00000 DYNA PRESS> 0.00000 -214.16601 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 -403.23859 246.06391 -649.30250 298.01442 DYNA PROP> 20.76350 -400.88532 252.72318 2.35327 275.66054 DYNA INTERN> 84.15092 108.60260 0.00000 27.53714 37.86906 DYNA EXTERN> -151.15772 -491.14500 0.00000 -265.15951 0.00000 DYNA PRESS> 0.00000 -183.77369 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 -402.59139 229.44041 -632.03180 277.88126 DYNA PROP> 21.37806 -400.97195 236.75631 1.61945 438.88466 DYNA INTERN> 79.85420 110.26044 0.00000 40.02969 36.25154 DYNA EXTERN> -145.48631 -484.75665 0.00000 -268.18473 0.00000 DYNA PRESS> 0.00000 -292.58977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.59139 229.44041 -632.03180 277.88126 DYNA PROP> 21.37806 -399.58193 236.75631 3.00946 438.88466 DYNA INTERN> 79.85420 110.26044 0.00000 40.02969 36.25154 DYNA EXTERN> -145.48631 -484.75665 0.00000 -268.18473 0.00000 DYNA PRESS> 0.00000 -292.58977 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 -403.58713 250.90128 -654.48841 303.87309 DYNA PROP> 20.31327 -401.07908 257.36384 2.50805 259.81821 DYNA INTERN> 72.26693 113.19042 0.00000 41.28755 33.04725 DYNA EXTERN> -161.88608 -480.22574 0.00000 -272.16874 0.00000 DYNA PRESS> 0.00000 -173.21214 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 -403.12262 237.33407 -640.45669 287.44149 DYNA PROP> 21.25257 -401.07535 244.24104 2.04727 -199.65571 DYNA INTERN> 76.56718 100.36662 0.00000 36.06365 41.18936 DYNA EXTERN> -140.57568 -487.17861 0.00000 -266.88922 0.00000 DYNA PRESS> 0.00000 133.10380 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> 460800 921.60000 -403.12262 237.33407 -640.45669 287.44149 DYNA PROP> 21.25257 -400.32728 244.24104 2.79534 -199.65571 DYNA INTERN> 76.56718 100.36662 0.00000 36.06365 41.18936 DYNA EXTERN> -140.57568 -487.17861 0.00000 -266.88922 0.00000 DYNA PRESS> 0.00000 133.10380 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 -403.29476 251.40678 -654.70154 304.48531 DYNA PROP> 20.53712 -400.83487 257.97466 2.45989 151.07638 DYNA INTERN> 75.15625 113.76789 0.00000 34.20349 31.16579 DYNA EXTERN> -156.91215 -489.39655 0.00000 -262.68625 0.00000 DYNA PRESS> 0.00000 -100.71759 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 -403.23157 253.98312 -657.21469 307.60558 DYNA PROP> 20.74231 -400.89186 260.51612 2.33971 893.03248 DYNA INTERN> 92.92908 97.62566 0.00000 29.68758 35.53730 DYNA EXTERN> -159.27050 -490.96824 0.00000 -262.75556 0.00000 DYNA PRESS> 0.00000 -595.35499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.26737 244.97932 -648.24669 296.70084 AVER PROP> 20.87462 -400.99516 251.79517 2.27222 257.14051 AVER INTERN> 78.76054 108.30709 0.00000 32.83560 36.66031 AVER EXTERN> -151.91092 -487.16312 0.00000 -265.73618 0.00000 AVER PRESS> 0.00000 -171.42700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 922.00000 0.35513 7.73615 7.95860 9.36945 FLUC PROP> 0.58415 0.11601 7.52189 0.35973 269.65459 FLUC INTERN> 6.17872 6.64456 0.00000 4.95401 4.02046 FLUC EXTERN> 6.20720 5.15322 0.00000 2.78907 0.00000 FLUC PRESS> 0.00000 179.76973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63108673E-04 1.63108673E-04 E AT STEP 0 : -401.07679 -401.07679 CORR. COEFFICIENT : 0.40588309 0.40588309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23157 253.98312 -657.21469 307.60558 DYNA PROP> 20.74231 -401.25039 260.51612 1.98118 893.03248 DYNA INTERN> 92.92908 97.62566 0.00000 29.68758 35.53730 DYNA EXTERN> -159.27050 -490.96824 0.00000 -262.75556 0.00000 DYNA PRESS> 0.00000 -595.35499 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 -403.44268 239.18910 -642.63179 289.68816 DYNA PROP> 20.60157 -400.94765 245.67867 2.49503 399.72727 DYNA INTERN> 77.03252 109.60713 0.00000 43.22789 35.40302 DYNA EXTERN> -138.25370 -508.78245 0.00000 -260.86620 0.00000 DYNA PRESS> 0.00000 -266.48485 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 -403.22790 261.61819 -664.84609 316.85262 DYNA PROP> 20.23477 -400.98226 268.13231 2.24563 233.20198 DYNA INTERN> 73.55440 112.41634 0.00000 35.06576 31.38121 DYNA EXTERN> -159.49905 -492.78632 0.00000 -264.97845 0.00000 DYNA PRESS> 0.00000 -155.46799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.22790 261.61819 -664.84609 316.85262 DYNA PROP> 20.23477 -403.22494 268.13231 0.00296 233.20198 DYNA INTERN> 73.55440 112.41634 0.00000 35.06576 31.38121 DYNA EXTERN> -159.49905 -492.78632 0.00000 -264.97845 0.00000 DYNA PRESS> 0.00000 -155.46799 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 -402.63813 228.00405 -630.64219 276.14166 DYNA PROP> 22.08005 -401.00138 235.31149 1.63675 -268.01593 DYNA INTERN> 84.30100 97.37845 0.00000 47.14832 39.91354 DYNA EXTERN> -145.67877 -489.81541 0.00000 -263.88932 0.00000 DYNA PRESS> 0.00000 178.67728 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 -403.35141 231.92611 -635.27752 280.89177 DYNA PROP> 20.55531 -401.05403 238.67075 2.29738 431.66113 DYNA INTERN> 74.92446 110.23141 0.00000 45.58294 33.26158 DYNA EXTERN> -151.66650 -479.88835 0.00000 -267.72306 0.00000 DYNA PRESS> 0.00000 -287.77409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35141 231.92611 -635.27752 280.89177 DYNA PROP> 20.55531 -398.76287 238.67075 4.58853 431.66113 DYNA INTERN> 74.92446 110.23141 0.00000 45.58294 33.26158 DYNA EXTERN> -151.66650 -479.88835 0.00000 -267.72306 0.00000 DYNA PRESS> 0.00000 -287.77409 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 -403.00901 239.25333 -642.26233 289.76595 DYNA PROP> 21.49969 -401.17950 246.57329 1.82951 108.42931 DYNA INTERN> 74.69501 114.26455 0.00000 48.42935 26.59318 DYNA EXTERN> -160.42353 -475.09717 0.00000 -270.72371 0.00000 DYNA PRESS> 0.00000 -72.28620 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 -403.27639 244.59146 -647.86784 296.23110 DYNA PROP> 21.59446 -401.14903 251.81642 2.12735 117.84215 DYNA INTERN> 81.61135 117.59195 0.00000 30.26864 31.85121 DYNA EXTERN> -161.58103 -478.26360 0.00000 -269.34637 0.00000 DYNA PRESS> 0.00000 -78.56143 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> 461600 923.20000 -403.27639 244.59146 -647.86784 296.23110 DYNA PROP> 21.59446 -400.06872 251.81642 3.20767 117.84215 DYNA INTERN> 81.61135 117.59195 0.00000 30.26864 31.85121 DYNA EXTERN> -161.58103 -478.26360 0.00000 -269.34637 0.00000 DYNA PRESS> 0.00000 -78.56143 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 -403.24238 242.36476 -645.60713 293.53428 DYNA PROP> 21.65174 -400.81191 249.55679 2.43047 487.51632 DYNA INTERN> 82.66680 114.47992 0.00000 31.43928 32.68896 DYNA EXTERN> -159.15685 -482.69864 0.00000 -265.02660 0.00000 DYNA PRESS> 0.00000 -325.01088 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 -403.03994 231.77667 -634.81661 280.71078 DYNA PROP> 22.09973 -400.79680 239.22399 2.24314 222.90822 DYNA INTERN> 82.59005 109.53582 0.00000 33.34903 36.87552 DYNA EXTERN> -152.04255 -477.64358 0.00000 -267.48091 0.00000 DYNA PRESS> 0.00000 -148.60548 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> 461800 923.60000 -403.03994 231.77667 -634.81661 280.71078 DYNA PROP> 22.09973 -400.45751 239.22399 2.58243 222.90822 DYNA INTERN> 82.59005 109.53582 0.00000 33.34903 36.87552 DYNA EXTERN> -152.04255 -477.64358 0.00000 -267.48091 0.00000 DYNA PRESS> 0.00000 -148.60548 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 -403.75472 256.70843 -660.46315 310.90628 DYNA PROP> 21.00521 -400.90117 263.63010 2.85354 -132.40929 DYNA INTERN> 74.48594 96.91110 0.00000 26.24129 30.47297 DYNA EXTERN> -141.86737 -481.31774 0.00000 -265.38933 0.00000 DYNA PRESS> 0.00000 88.27286 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 -403.71388 251.33830 -655.05219 304.40238 DYNA PROP> 20.85958 -401.05174 258.29003 2.66215 232.20540 DYNA INTERN> 72.32355 115.68909 0.00000 41.62225 36.56392 DYNA EXTERN> -162.15564 -495.39373 0.00000 -263.70163 0.00000 DYNA PRESS> 0.00000 -154.80360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.29312 243.66594 -646.95906 295.11018 AVER PROP> 21.04629 -400.97815 250.61300 2.31497 250.18147 AVER INTERN> 79.20404 110.63250 0.00000 36.41240 34.72480 AVER EXTERN> -152.74113 -488.93830 0.00000 -266.25337 0.00000 AVER PRESS> 0.00000 -166.78765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 924.00000 0.38849 8.46283 8.69446 10.24956 FLUC PROP> 0.69229 0.10576 8.24142 0.41381 262.87775 FLUC INTERN> 6.51604 7.40666 0.00000 5.67519 4.31308 FLUC EXTERN> 6.76052 7.97434 0.00000 2.90543 0.00000 FLUC PRESS> 0.00000 175.25183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.45606107E-05 4.45606107E-05 E AT STEP 0 : -401.00046 -401.00046 CORR. COEFFICIENT : 0.12163477 0.12163477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.71388 251.33830 -655.05219 304.40238 DYNA PROP> 20.85958 -403.81290 258.29003 -0.09901 232.20540 DYNA INTERN> 72.32355 115.68909 0.00000 41.62225 36.56392 DYNA EXTERN> -162.15564 -495.39373 0.00000 -263.70163 0.00000 DYNA PRESS> 0.00000 -154.80360 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 -402.99067 240.64497 -643.63564 291.45141 DYNA PROP> 22.52529 -401.01511 248.28444 1.97556 615.65571 DYNA INTERN> 96.04856 105.31914 0.00000 34.93440 33.92548 DYNA EXTERN> -152.89139 -493.22823 0.00000 -267.74361 0.00000 DYNA PRESS> 0.00000 -410.43714 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 -403.24543 251.15489 -654.40031 304.18024 DYNA PROP> 21.40541 -401.01820 258.27807 2.22722 -83.16749 DYNA INTERN> 81.98384 110.15193 0.00000 37.56025 28.92067 DYNA EXTERN> -151.03060 -499.99880 0.00000 -261.98760 0.00000 DYNA PRESS> 0.00000 55.44499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24543 251.15489 -654.40031 304.18024 DYNA PROP> 21.40541 -402.23463 258.27807 1.01080 -83.16749 DYNA INTERN> 81.98384 110.15193 0.00000 37.56025 28.92067 DYNA EXTERN> -151.03060 -499.99880 0.00000 -261.98760 0.00000 DYNA PRESS> 0.00000 55.44499 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 -403.65878 246.33998 -649.99876 298.34877 DYNA PROP> 21.39794 -400.99985 253.22421 2.65894 356.00716 DYNA INTERN> 90.12462 96.08938 0.00000 40.53300 37.59531 DYNA EXTERN> -158.26840 -490.12591 0.00000 -265.94675 0.00000 DYNA PRESS> 0.00000 -237.33811 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 -403.74895 252.60324 -656.35219 305.93437 DYNA PROP> 20.92914 -401.12396 259.44584 2.62499 -320.82342 DYNA INTERN> 76.89954 106.42973 0.00000 35.63831 31.42664 DYNA EXTERN> -149.16692 -494.09738 0.00000 -263.48210 0.00000 DYNA PRESS> 0.00000 213.88228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.74895 252.60324 -656.35219 305.93437 DYNA PROP> 20.92914 -402.89658 259.44584 0.85238 -320.82342 DYNA INTERN> 76.89954 106.42973 0.00000 35.63831 31.42664 DYNA EXTERN> -149.16692 -494.09738 0.00000 -263.48210 0.00000 DYNA PRESS> 0.00000 213.88228 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 -403.35767 245.05676 -648.41443 296.79464 DYNA PROP> 21.05434 -401.06115 252.33095 2.29652 362.89287 DYNA INTERN> 83.52405 109.81303 0.00000 32.98806 31.73851 DYNA EXTERN> -151.95878 -488.14148 0.00000 -266.37783 0.00000 DYNA PRESS> 0.00000 -241.92858 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 -403.77316 240.28192 -644.05508 291.01170 DYNA PROP> 21.01767 -401.09343 247.23529 2.67973 484.17593 DYNA INTERN> 86.92698 108.70630 0.00000 36.27075 28.34898 DYNA EXTERN> -155.30082 -480.45071 0.00000 -268.55656 0.00000 DYNA PRESS> 0.00000 -322.78395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77316 240.28192 -644.05508 291.01170 DYNA PROP> 21.01767 -401.72610 247.23529 2.04707 484.17593 DYNA INTERN> 86.92698 108.70630 0.00000 36.27075 28.34898 DYNA EXTERN> -155.30082 -480.45071 0.00000 -268.55656 0.00000 DYNA PRESS> 0.00000 -322.78395 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 -403.56867 244.30171 -647.87039 295.88018 DYNA PROP> 20.88487 -401.14962 251.40012 2.41905 222.48377 DYNA INTERN> 79.75070 111.20176 0.00000 34.15708 34.65443 DYNA EXTERN> -154.53693 -482.90669 0.00000 -270.19073 0.00000 DYNA PRESS> 0.00000 -148.32251 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 -403.92198 255.65900 -659.58097 309.63528 DYNA PROP> 20.35474 -401.17682 262.24997 2.74515 423.52811 DYNA INTERN> 79.09969 102.82991 0.00000 32.48121 35.18446 DYNA EXTERN> -162.69006 -478.40360 0.00000 -268.08258 0.00000 DYNA PRESS> 0.00000 -282.35207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92198 255.65900 -659.58097 309.63528 DYNA PROP> 20.35474 -403.47672 262.24997 0.44525 423.52811 DYNA INTERN> 79.09969 102.82991 0.00000 32.48121 35.18446 DYNA EXTERN> -162.69006 -478.40360 0.00000 -268.08258 0.00000 DYNA PRESS> 0.00000 -282.35207 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 -403.05004 249.00743 -652.05747 301.57940 DYNA PROP> 21.30646 -400.96385 256.38615 2.08619 707.69729 DYNA INTERN> 84.08085 109.76804 0.00000 30.29296 35.66660 DYNA EXTERN> -161.54332 -484.63899 0.00000 -265.68360 0.00000 DYNA PRESS> 0.00000 -471.79819 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 -402.90123 241.26158 -644.16281 292.19819 DYNA PROP> 21.07746 -401.05592 248.73470 1.84531 141.11866 DYNA INTERN> 81.75978 109.50758 0.00000 33.12074 35.16080 DYNA EXTERN> -152.93170 -484.78379 0.00000 -265.99622 0.00000 DYNA PRESS> 0.00000 -94.07911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.42715 245.22717 -648.65432 297.00103 AVER PROP> 21.32022 -401.05608 252.34139 2.37107 246.65815 AVER INTERN> 82.71141 108.79456 0.00000 35.03105 33.63534 AVER EXTERN> -154.49518 -488.31982 0.00000 -266.01169 0.00000 AVER PRESS> 0.00000 -164.43877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 926.00000 0.40883 8.63146 8.86610 10.45379 FLUC PROP> 0.67738 0.09512 8.39156 0.43604 294.60588 FLUC INTERN> 6.70896 7.38919 0.00000 4.48498 3.86976 FLUC EXTERN> 7.53598 8.83334 0.00000 2.50205 0.00000 FLUC PRESS> 0.00000 196.40392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.48137620E-05 -6.48137620E-05 E AT STEP 0 : -401.02364 -401.02364 CORR. COEFFICIENT : -0.19669364 -0.19669364 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.90123 241.26158 -644.16281 292.19819 DYNA PROP> 21.07746 -402.49442 248.73470 0.40681 141.11866 DYNA INTERN> 81.75978 109.50758 0.00000 33.12074 35.16080 DYNA EXTERN> -152.93170 -484.78379 0.00000 -265.99622 0.00000 DYNA PRESS> 0.00000 -94.07911 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 -403.81435 241.46297 -645.27732 292.44210 DYNA PROP> 19.92644 -401.04142 248.33933 2.77293 269.39350 DYNA INTERN> 73.50173 116.24861 0.00000 34.61524 35.84283 DYNA EXTERN> -135.28777 -503.57767 0.00000 -266.62029 0.00000 DYNA PRESS> 0.00000 -179.59567 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 -404.10459 258.70345 -662.80804 313.32249 DYNA PROP> 20.28098 -401.17610 265.19578 2.92849 -20.63146 DYNA INTERN> 71.65388 119.27783 0.00000 31.93798 28.40811 DYNA EXTERN> -152.94802 -494.71637 0.00000 -266.42146 0.00000 DYNA PRESS> 0.00000 13.75431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.10459 258.70345 -662.80804 313.32249 DYNA PROP> 20.28098 -402.50276 265.19578 1.60184 -20.63146 DYNA INTERN> 71.65388 119.27783 0.00000 31.93798 28.40811 DYNA EXTERN> -152.94802 -494.71637 0.00000 -266.42146 0.00000 DYNA PRESS> 0.00000 13.75431 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 -403.97238 259.19501 -663.16739 313.91783 DYNA PROP> 20.38307 -401.13003 265.95028 2.84235 385.30115 DYNA INTERN> 70.48392 115.70901 0.00000 35.12297 36.19105 DYNA EXTERN> -163.60168 -487.16438 0.00000 -269.90827 0.00000 DYNA PRESS> 0.00000 -256.86743 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 -403.55814 237.52390 -641.08204 287.67139 DYNA PROP> 21.42046 -401.16493 244.62804 2.39321 498.70353 DYNA INTERN> 88.45432 101.86611 0.00000 41.54061 41.24430 DYNA EXTERN> -155.52510 -493.69495 0.00000 -264.96732 0.00000 DYNA PRESS> 0.00000 -332.46902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55814 237.52390 -641.08204 287.67139 DYNA PROP> 21.42046 -401.34399 244.62804 2.21415 498.70353 DYNA INTERN> 88.45432 101.86611 0.00000 41.54061 41.24430 DYNA EXTERN> -155.52510 -493.69495 0.00000 -264.96732 0.00000 DYNA PRESS> 0.00000 -332.46902 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 -403.22255 246.40983 -649.63238 298.43337 DYNA PROP> 22.19284 -401.30799 253.90389 1.91456 174.17018 DYNA INTERN> 92.79407 94.27546 0.00000 40.19809 39.16180 DYNA EXTERN> -158.62151 -491.77122 0.00000 -265.66906 0.00000 DYNA PRESS> 0.00000 -116.11345 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 -402.92837 237.24324 -640.17161 287.33147 DYNA PROP> 22.52937 -401.19214 244.87697 1.73623 10.26446 DYNA INTERN> 94.13596 116.09633 0.00000 29.72125 36.52826 DYNA EXTERN> -159.54843 -493.66086 0.00000 -263.44412 0.00000 DYNA PRESS> 0.00000 -6.84297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92837 237.24324 -640.17161 287.33147 DYNA PROP> 22.52937 -397.92197 244.87697 5.00640 10.26446 DYNA INTERN> 94.13596 116.09633 0.00000 29.72125 36.52826 DYNA EXTERN> -159.54843 -493.66086 0.00000 -263.44412 0.00000 DYNA PRESS> 0.00000 -6.84297 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 -403.32539 244.71137 -648.03676 296.37632 DYNA PROP> 21.17716 -401.07773 251.88627 2.24766 353.75317 DYNA INTERN> 82.72590 114.21492 0.00000 30.61916 34.72200 DYNA EXTERN> -153.51557 -491.04970 0.00000 -265.75347 0.00000 DYNA PRESS> 0.00000 -235.83545 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 -403.23805 243.43401 -646.67206 294.82928 DYNA PROP> 22.38262 -401.06216 251.09405 2.17589 804.44004 DYNA INTERN> 89.90313 110.36688 0.00000 33.12607 36.29967 DYNA EXTERN> -163.65419 -483.42186 0.00000 -269.29177 0.00000 DYNA PRESS> 0.00000 -536.29336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23805 243.43401 -646.67206 294.82928 DYNA PROP> 22.38262 -401.95707 251.09405 1.28098 804.44004 DYNA INTERN> 89.90313 110.36688 0.00000 33.12607 36.29967 DYNA EXTERN> -163.65419 -483.42186 0.00000 -269.29177 0.00000 DYNA PRESS> 0.00000 -536.29336 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 -402.99809 243.94643 -646.94452 295.44989 DYNA PROP> 22.12558 -400.82386 251.41603 2.17424 173.96629 DYNA INTERN> 89.96941 109.78580 0.00000 32.39070 36.02600 DYNA EXTERN> -166.27539 -486.01488 0.00000 -262.82617 0.00000 DYNA PRESS> 0.00000 -115.97753 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 -403.16527 247.69890 -650.86418 299.99461 DYNA PROP> 21.78080 -400.82841 254.94518 2.33686 -355.20906 DYNA INTERN> 79.16602 114.60639 0.00000 29.32481 29.64295 DYNA EXTERN> -156.96959 -486.61205 0.00000 -260.02271 0.00000 DYNA PRESS> 0.00000 236.80604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.46429 246.18749 -649.65178 298.16410 AVER PROP> 21.41813 -401.07317 253.36111 2.39112 259.29356 AVER INTERN> 82.19289 109.87580 0.00000 34.88319 35.49515 AVER EXTERN> -156.73834 -489.36066 0.00000 -265.99981 0.00000 AVER PRESS> 0.00000 -172.86238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 928.00000 0.41365 8.36326 8.61474 10.12897 FLUC PROP> 0.71325 0.13741 8.13522 0.43804 256.31250 FLUC INTERN> 6.64988 7.20152 0.00000 4.60492 3.62977 FLUC EXTERN> 8.18952 6.82301 0.00000 2.23024 0.00000 FLUC PRESS> 0.00000 170.87500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.75163423E-04 2.75163423E-04 E AT STEP 0 : -401.21089 -401.21089 CORR. COEFFICIENT : 0.57806969 0.57806969 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16527 247.69890 -650.86418 299.99461 DYNA PROP> 21.78080 -403.58024 254.94518 -0.41497 -355.20906 DYNA INTERN> 79.16602 114.60639 0.00000 29.32481 29.64295 DYNA EXTERN> -156.96959 -486.61205 0.00000 -260.02271 0.00000 DYNA PRESS> 0.00000 236.80604 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 -403.40605 233.45139 -636.85744 282.73907 DYNA PROP> 21.69155 -401.01031 240.70372 2.39574 151.63026 DYNA INTERN> 84.72808 120.74363 0.00000 39.06802 40.59569 DYNA EXTERN> -170.87073 -486.30950 0.00000 -264.81263 0.00000 DYNA PRESS> 0.00000 -101.08684 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 -403.86135 258.49654 -662.35789 313.07191 DYNA PROP> 20.65347 -400.85619 265.32422 3.00516 350.11035 DYNA INTERN> 81.28910 109.51781 0.00000 19.84775 40.17589 DYNA EXTERN> -168.72830 -482.95958 0.00000 -261.50056 0.00000 DYNA PRESS> 0.00000 -233.40690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.86135 258.49654 -662.35789 313.07191 DYNA PROP> 20.65347 -399.44136 265.32422 4.41999 350.11035 DYNA INTERN> 81.28910 109.51781 0.00000 19.84775 40.17589 DYNA EXTERN> -168.72830 -482.95958 0.00000 -261.50056 0.00000 DYNA PRESS> 0.00000 -233.40690 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 -404.36393 256.59905 -660.96298 310.77380 DYNA PROP> 20.09578 -400.75867 262.88847 3.60526 240.63473 DYNA INTERN> 70.12230 114.01535 0.00000 31.01006 39.40312 DYNA EXTERN> -158.66878 -495.27509 0.00000 -261.56994 0.00000 DYNA PRESS> 0.00000 -160.42315 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 -403.14536 250.67852 -653.82388 303.60329 DYNA PROP> 22.40125 -400.98088 258.29785 2.16448 239.49868 DYNA INTERN> 93.36256 101.20505 0.00000 31.41441 37.76081 DYNA EXTERN> -158.94753 -495.38000 0.00000 -263.23920 0.00000 DYNA PRESS> 0.00000 -159.66578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14536 250.67852 -653.82388 303.60329 DYNA PROP> 22.40125 -401.25047 258.29785 1.89489 239.49868 DYNA INTERN> 93.36256 101.20505 0.00000 31.41441 37.76081 DYNA EXTERN> -158.94753 -495.38000 0.00000 -263.23920 0.00000 DYNA PRESS> 0.00000 -159.66578 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 -404.01842 242.22013 -646.23855 293.35912 DYNA PROP> 21.00294 -400.95281 248.96060 3.06561 -203.28155 DYNA INTERN> 79.30923 120.26283 0.00000 35.01802 37.70330 DYNA EXTERN> -159.74227 -494.24596 0.00000 -264.54370 0.00000 DYNA PRESS> 0.00000 135.52104 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 -402.88967 238.27971 -641.16938 288.58678 DYNA PROP> 22.30508 -401.06746 245.93031 1.82222 64.78968 DYNA INTERN> 92.35829 106.89241 0.00000 29.51393 38.79256 DYNA EXTERN> -151.11399 -495.93075 0.00000 -261.68184 0.00000 DYNA PRESS> 0.00000 -43.19312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88967 238.27971 -641.16938 288.58678 DYNA PROP> 22.30508 -403.71056 245.93031 -0.82089 64.78968 DYNA INTERN> 92.35829 106.89241 0.00000 29.51393 38.79256 DYNA EXTERN> -151.11399 -495.93075 0.00000 -261.68184 0.00000 DYNA PRESS> 0.00000 -43.19312 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 -403.65182 258.40507 -662.05689 312.96112 DYNA PROP> 20.72208 -400.85139 265.12687 2.80043 16.40523 DYNA INTERN> 81.53126 107.49856 0.00000 33.31632 33.49433 DYNA EXTERN> -171.70701 -481.30644 0.00000 -264.88390 0.00000 DYNA PRESS> 0.00000 -10.93682 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 -402.40208 238.76098 -641.16306 289.16966 DYNA PROP> 23.30366 -400.82518 246.87342 1.57690 508.62496 DYNA INTERN> 98.04800 112.37242 0.00000 31.51772 35.58133 DYNA EXTERN> -166.28743 -486.24939 0.00000 -266.14571 0.00000 DYNA PRESS> 0.00000 -339.08331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40208 238.76098 -641.16306 289.16966 DYNA PROP> 23.30366 -397.60580 246.87342 4.79628 508.62496 DYNA INTERN> 98.04800 112.37242 0.00000 31.51772 35.58133 DYNA EXTERN> -166.28743 -486.24939 0.00000 -266.14571 0.00000 DYNA PRESS> 0.00000 -339.08331 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 -404.22649 265.53928 -669.76577 321.60155 DYNA PROP> 20.52252 -400.74444 271.98785 3.48205 29.24715 DYNA INTERN> 67.29539 116.54992 0.00000 31.82921 30.84793 DYNA EXTERN> -163.43343 -486.47329 0.00000 -266.38149 0.00000 DYNA PRESS> 0.00000 -19.49810 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 -402.73592 242.75584 -645.49176 294.00793 DYNA PROP> 22.60398 -400.95716 250.77932 1.77877 -10.41345 DYNA INTERN> 87.17867 102.79739 0.00000 28.13950 40.19730 DYNA EXTERN> -144.37760 -496.70456 0.00000 -262.72246 0.00000 DYNA PRESS> 0.00000 6.94230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.34828 246.30838 -649.65666 298.31051 AVER PROP> 21.54482 -400.92202 253.58495 2.42626 243.39296 AVER INTERN> 83.28153 111.29401 0.00000 32.99745 36.02600 AVER EXTERN> -159.73645 -489.55447 0.00000 -263.96473 0.00000 AVER PRESS> 0.00000 -162.26197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 930.00000 0.50841 8.98033 9.33461 10.87632 FLUC PROP> 0.84576 0.11494 8.65280 0.54772 240.34744 FLUC INTERN> 6.78707 6.70302 0.00000 4.43958 4.17612 FLUC EXTERN> 6.45256 7.07082 0.00000 2.03479 0.00000 FLUC PRESS> 0.00000 160.23163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32373169E-04 1.32373169E-04 E AT STEP 0 : -400.98827 -400.98827 CORR. COEFFICIENT : 0.33246369 0.33246369 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.73592 242.75584 -645.49176 294.00793 DYNA PROP> 22.60398 -399.46261 250.77932 3.27332 -10.41345 DYNA INTERN> 87.17867 102.79739 0.00000 28.13950 40.19730 DYNA EXTERN> -144.37760 -496.70456 0.00000 -262.72246 0.00000 DYNA PRESS> 0.00000 6.94230 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 -404.26538 249.68024 -653.94562 302.39425 DYNA PROP> 20.43767 -400.85769 256.25406 3.40769 783.23376 DYNA INTERN> 84.22360 110.16090 0.00000 32.06698 34.02623 DYNA EXTERN> -161.04901 -490.16046 0.00000 -263.21386 0.00000 DYNA PRESS> 0.00000 -522.15584 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 -403.31302 222.16307 -625.47609 269.06749 DYNA PROP> 22.13953 -401.07921 229.63021 2.23382 690.33758 DYNA INTERN> 97.88656 105.87150 0.00000 35.57828 37.32461 DYNA EXTERN> -161.94879 -472.91960 0.00000 -267.26865 0.00000 DYNA PRESS> 0.00000 -460.22505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.31302 222.16307 -625.47609 269.06749 DYNA PROP> 22.13953 -402.86785 229.63021 0.44517 690.33758 DYNA INTERN> 97.88656 105.87150 0.00000 35.57828 37.32461 DYNA EXTERN> -161.94879 -472.91960 0.00000 -267.26865 0.00000 DYNA PRESS> 0.00000 -460.22505 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 -403.71930 244.31988 -648.03918 295.90218 DYNA PROP> 21.66180 -401.08176 251.42417 2.63753 512.53806 DYNA INTERN> 92.68648 102.29625 0.00000 30.62374 27.27560 DYNA EXTERN> -152.58322 -480.77039 0.00000 -267.56763 0.00000 DYNA PRESS> 0.00000 -341.69204 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 -403.14698 239.00337 -642.15034 289.46321 DYNA PROP> 22.51866 -400.99431 246.60991 2.15266 154.67981 DYNA INTERN> 95.39271 105.31478 0.00000 34.91507 33.81650 DYNA EXTERN> -161.84497 -480.25777 0.00000 -269.48667 0.00000 DYNA PRESS> 0.00000 -103.11988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14698 239.00337 -642.15034 289.46321 DYNA PROP> 22.51866 -401.19563 246.60991 1.95135 154.67981 DYNA INTERN> 95.39271 105.31478 0.00000 34.91507 33.81650 DYNA EXTERN> -161.84497 -480.25777 0.00000 -269.48667 0.00000 DYNA PRESS> 0.00000 -103.11988 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 -402.98125 229.15856 -632.13981 277.53991 DYNA PROP> 21.97574 -400.88366 236.72225 2.09759 267.27223 DYNA INTERN> 86.97719 115.47686 0.00000 39.32459 36.38075 DYNA EXTERN> -159.26400 -486.32743 0.00000 -264.70776 0.00000 DYNA PRESS> 0.00000 -178.18148 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 -403.54403 261.08355 -664.62759 316.20510 DYNA PROP> 21.26264 -400.80648 268.06133 2.73756 230.63975 DYNA INTERN> 78.26267 108.72136 0.00000 27.49977 28.08631 DYNA EXTERN> -161.97151 -483.27002 0.00000 -261.95617 0.00000 DYNA PRESS> 0.00000 -153.75984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54403 261.08355 -664.62759 316.20510 DYNA PROP> 21.26264 -400.03430 268.06133 3.50973 230.63975 DYNA INTERN> 78.26267 108.72136 0.00000 27.49977 28.08631 DYNA EXTERN> -161.97151 -483.27002 0.00000 -261.95617 0.00000 DYNA PRESS> 0.00000 -153.75984 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 -403.27983 229.33353 -632.61336 277.75182 DYNA PROP> 21.25619 -400.90803 236.58435 2.37180 671.45212 DYNA INTERN> 91.50630 116.19884 0.00000 31.02183 34.83995 DYNA EXTERN> -162.17668 -479.74969 0.00000 -264.25392 0.00000 DYNA PRESS> 0.00000 -447.63474 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 -402.46659 245.89978 -648.36637 297.81564 DYNA PROP> 22.14321 -400.96135 253.76095 1.50524 -15.07021 DYNA INTERN> 83.43899 118.98481 0.00000 27.73491 38.04838 DYNA EXTERN> -163.89218 -487.24634 0.00000 -265.43495 0.00000 DYNA PRESS> 0.00000 10.04680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.46659 245.89978 -648.36637 297.81564 DYNA PROP> 22.14321 -401.53451 253.76095 0.93209 -15.07021 DYNA INTERN> 83.43899 118.98481 0.00000 27.73491 38.04838 DYNA EXTERN> -163.89218 -487.24634 0.00000 -265.43495 0.00000 DYNA PRESS> 0.00000 10.04680 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 -402.70855 242.08055 -644.78910 293.19007 DYNA PROP> 21.71772 -400.72144 249.61340 1.98710 -267.35992 DYNA INTERN> 81.97198 115.62211 0.00000 41.33120 30.33230 DYNA EXTERN> -163.82307 -483.99805 0.00000 -266.22557 0.00000 DYNA PRESS> 0.00000 178.23994 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 -402.93726 238.29685 -641.23411 288.60753 DYNA PROP> 20.64959 -400.67064 245.24335 2.26662 173.70542 DYNA INTERN> 84.53327 114.62475 0.00000 31.43697 35.52983 DYNA EXTERN> -159.09769 -481.12869 0.00000 -267.13254 0.00000 DYNA PRESS> 0.00000 -115.80361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.30949 244.66880 -647.97828 296.32477 AVER PROP> 21.59395 -400.89182 251.92152 2.41766 251.84705 AVER INTERN> 84.96557 110.52152 0.00000 32.67615 33.73944 AVER EXTERN> -159.10192 -485.29296 0.00000 -265.48610 0.00000 AVER PRESS> 0.00000 -167.89803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 932.00000 0.39776 9.05303 9.27337 10.96436 FLUC PROP> 0.67022 0.11098 8.82052 0.40877 308.38325 FLUC INTERN> 6.64352 7.18976 0.00000 3.77178 3.96591 FLUC EXTERN> 6.72950 6.29672 0.00000 2.50747 0.00000 FLUC PRESS> 0.00000 205.58883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16410440E-04 2.16410440E-04 E AT STEP 0 : -401.00014 -401.00014 CORR. COEFFICIENT : 0.56292696 0.56292696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.93726 238.29685 -641.23411 288.60753 DYNA PROP> 20.64959 -401.03399 245.24335 1.90327 173.70542 DYNA INTERN> 84.53327 114.62475 0.00000 31.43697 35.52983 DYNA EXTERN> -159.09769 -481.12869 0.00000 -267.13254 0.00000 DYNA PRESS> 0.00000 -115.80361 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 -402.46712 227.41253 -629.87965 275.42525 DYNA PROP> 21.41897 -400.76859 235.01063 1.69853 447.62042 DYNA INTERN> 80.93971 120.08250 0.00000 26.31346 44.82664 DYNA EXTERN> -153.62939 -479.38550 0.00000 -269.02707 0.00000 DYNA PRESS> 0.00000 -298.41361 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 -402.69838 235.20458 -637.90296 284.86241 DYNA PROP> 21.86759 -400.70221 242.54126 1.99617 108.23649 DYNA INTERN> 80.38503 115.22424 0.00000 32.71340 34.81400 DYNA EXTERN> -157.46809 -476.36850 0.00000 -267.20304 0.00000 DYNA PRESS> 0.00000 -72.15766 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> 466200 932.40000 -402.69838 235.20458 -637.90296 284.86241 DYNA PROP> 21.86759 -401.82709 242.54126 0.87129 108.23649 DYNA INTERN> 80.38503 115.22424 0.00000 32.71340 34.81400 DYNA EXTERN> -157.46809 -476.36850 0.00000 -267.20304 0.00000 DYNA PRESS> 0.00000 -72.15766 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 -403.29782 253.74372 -657.04154 307.31564 DYNA PROP> 21.68769 -400.87029 260.87250 2.42753 -263.07924 DYNA INTERN> 79.73267 105.57492 0.00000 34.88269 33.93481 DYNA EXTERN> -154.17576 -491.02190 0.00000 -265.96897 0.00000 DYNA PRESS> 0.00000 175.38616 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 -402.99330 228.36247 -631.35577 276.57574 DYNA PROP> 21.72496 -400.89472 235.84336 2.09857 297.59128 DYNA INTERN> 93.24952 117.40477 0.00000 35.34285 35.55911 DYNA EXTERN> -171.73201 -469.91172 0.00000 -271.26830 0.00000 DYNA PRESS> 0.00000 -198.39419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.99330 228.36247 -631.35577 276.57574 DYNA PROP> 21.72496 -401.55223 235.84336 1.44106 297.59128 DYNA INTERN> 93.24952 117.40477 0.00000 35.34285 35.55911 DYNA EXTERN> -171.73201 -469.91172 0.00000 -271.26830 0.00000 DYNA PRESS> 0.00000 -198.39419 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 -403.11572 246.24266 -649.35838 298.23091 DYNA PROP> 21.06936 -400.80026 253.27125 2.31545 302.85020 DYNA INTERN> 84.36239 111.64317 0.00000 25.83986 29.00291 DYNA EXTERN> -146.51070 -487.91559 0.00000 -265.78041 0.00000 DYNA PRESS> 0.00000 -201.90013 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 -403.37587 247.14977 -650.52563 299.32953 DYNA PROP> 21.23541 -400.88967 254.13617 2.48620 193.19711 DYNA INTERN> 84.48780 110.18822 0.00000 31.78136 32.37728 DYNA EXTERN> -159.98136 -484.72169 0.00000 -264.65725 0.00000 DYNA PRESS> 0.00000 -128.79807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.37587 247.14977 -650.52563 299.32953 DYNA PROP> 21.23541 -401.09291 254.13617 2.28296 193.19711 DYNA INTERN> 84.48780 110.18822 0.00000 31.78136 32.37728 DYNA EXTERN> -159.98136 -484.72169 0.00000 -264.65725 0.00000 DYNA PRESS> 0.00000 -128.79807 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 -403.36375 238.84071 -642.20447 289.26622 DYNA PROP> 21.25317 -400.88506 245.81604 2.47869 343.01715 DYNA INTERN> 80.60373 114.86412 0.00000 30.44513 39.15961 DYNA EXTERN> -145.79195 -496.08799 0.00000 -265.39711 0.00000 DYNA PRESS> 0.00000 -228.67810 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 -403.41237 232.90862 -636.32098 282.08170 DYNA PROP> 21.38203 -400.98836 239.93378 2.42401 439.44088 DYNA INTERN> 84.07495 108.30978 0.00000 39.92239 33.26702 DYNA EXTERN> -147.55982 -485.26728 0.00000 -269.06801 0.00000 DYNA PRESS> 0.00000 -292.96059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.41237 232.90862 -636.32098 282.08170 DYNA PROP> 21.38203 -402.52998 239.93378 0.88239 439.44088 DYNA INTERN> 84.07495 108.30978 0.00000 39.92239 33.26702 DYNA EXTERN> -147.55982 -485.26728 0.00000 -269.06801 0.00000 DYNA PRESS> 0.00000 -292.96059 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 -403.11183 253.21311 -656.32494 306.67301 DYNA PROP> 22.01172 -400.77323 260.50342 2.33859 10.35036 DYNA INTERN> 87.24407 106.45394 0.00000 28.73623 25.64187 DYNA EXTERN> -159.35506 -479.09624 0.00000 -265.94976 0.00000 DYNA PRESS> 0.00000 -6.90024 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 -402.86644 234.63388 -637.50032 284.17122 DYNA PROP> 21.87578 -400.85470 241.97243 2.01174 41.82450 DYNA INTERN> 86.83047 113.03124 0.00000 32.23636 29.21571 DYNA EXTERN> -146.55593 -486.85785 0.00000 -265.40033 0.00000 DYNA PRESS> 0.00000 -27.88300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.17904 245.72506 -648.90410 297.60403 AVER PROP> 21.21456 -400.82124 252.79859 2.35780 234.25286 AVER INTERN> 83.29021 110.83055 0.00000 31.37791 34.42105 AVER EXTERN> -157.21060 -484.17800 0.00000 -267.43522 0.00000 AVER PRESS> 0.00000 -156.16857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 934.00000 0.36485 8.66214 8.88296 10.49095 FLUC PROP> 0.63299 0.08936 8.45615 0.38515 293.15539 FLUC INTERN> 6.72723 6.28992 0.00000 4.04469 4.28327 FLUC EXTERN> 8.15223 7.09684 0.00000 1.85608 0.00000 FLUC PRESS> 0.00000 195.43692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.58686255E-04 -1.58686255E-04 E AT STEP 0 : -400.74182 -400.74182 CORR. COEFFICIENT : -0.51262548 -0.51262548 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.86644 234.63388 -637.50032 284.17122 DYNA PROP> 21.87578 -400.49120 241.97243 2.37523 41.82450 DYNA INTERN> 86.83047 113.03124 0.00000 32.23636 29.21571 DYNA EXTERN> -146.55593 -486.85785 0.00000 -265.40033 0.00000 DYNA PRESS> 0.00000 -27.88300 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 -403.03916 238.77014 -641.80930 289.18075 DYNA PROP> 21.66265 -400.78242 246.01022 2.25673 -46.24780 DYNA INTERN> 86.08907 110.57918 0.00000 31.61588 32.19749 DYNA EXTERN> -151.67274 -481.37178 0.00000 -269.24640 0.00000 DYNA PRESS> 0.00000 30.83187 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 -403.51623 259.14016 -662.65639 313.85141 DYNA PROP> 20.91953 -400.83920 265.99484 2.67703 454.29521 DYNA INTERN> 83.66747 109.19517 0.00000 32.80699 24.81927 DYNA EXTERN> -152.56656 -490.19094 0.00000 -270.38778 0.00000 DYNA PRESS> 0.00000 -302.86348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.51623 259.14016 -662.65639 313.85141 DYNA PROP> 20.91953 -399.42200 265.99484 4.09423 454.29521 DYNA INTERN> 83.66747 109.19517 0.00000 32.80699 24.81927 DYNA EXTERN> -152.56656 -490.19094 0.00000 -270.38778 0.00000 DYNA PRESS> 0.00000 -302.86348 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 -404.30130 256.87464 -661.17593 311.10758 DYNA PROP> 19.42424 -401.00994 263.13670 3.29136 320.44497 DYNA INTERN> 72.19318 102.20854 0.00000 42.72898 30.24146 DYNA EXTERN> -157.22438 -477.46272 0.00000 -273.86098 0.00000 DYNA PRESS> 0.00000 -213.62998 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 -403.03479 229.43738 -632.47217 277.87759 DYNA PROP> 22.00035 -401.11105 237.09636 1.92374 798.62964 DYNA INTERN> 94.42958 110.57390 0.00000 41.45054 29.31806 DYNA EXTERN> -160.96525 -473.42318 0.00000 -273.85582 0.00000 DYNA PRESS> 0.00000 -532.41976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.03479 229.43738 -632.47217 277.87759 DYNA PROP> 22.00035 -400.80765 237.09636 2.22714 798.62964 DYNA INTERN> 94.42958 110.57390 0.00000 41.45054 29.31806 DYNA EXTERN> -160.96525 -473.42318 0.00000 -273.85582 0.00000 DYNA PRESS> 0.00000 -532.41976 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 -404.33675 249.87150 -654.20825 302.62589 DYNA PROP> 20.75448 -401.03723 256.32056 3.29952 349.02137 DYNA INTERN> 78.64801 113.10487 0.00000 30.16116 36.62376 DYNA EXTERN> -156.20012 -484.80589 0.00000 -271.74003 0.00000 DYNA PRESS> 0.00000 -232.68091 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 -402.81758 242.53972 -645.35729 293.74618 DYNA PROP> 22.10455 -401.16854 250.32600 1.64904 318.42822 DYNA INTERN> 88.81736 116.54503 0.00000 27.85607 33.08370 DYNA EXTERN> -146.61805 -495.20058 0.00000 -269.84082 0.00000 DYNA PRESS> 0.00000 -212.28548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.81758 242.53972 -645.35729 293.74618 DYNA PROP> 22.10455 -402.36943 250.32600 0.44814 318.42822 DYNA INTERN> 88.81736 116.54503 0.00000 27.85607 33.08370 DYNA EXTERN> -146.61805 -495.20058 0.00000 -269.84082 0.00000 DYNA PRESS> 0.00000 -212.28548 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 -404.06782 252.50959 -656.57740 305.82095 DYNA PROP> 20.43722 -401.02723 259.19004 3.04058 428.94841 DYNA INTERN> 80.39253 112.88732 0.00000 35.46203 30.56641 DYNA EXTERN> -158.14407 -489.18954 0.00000 -268.55207 0.00000 DYNA PRESS> 0.00000 -285.96560 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 -402.72849 230.32320 -633.05169 278.95043 DYNA PROP> 22.50852 -401.12435 238.17443 1.60414 365.02768 DYNA INTERN> 81.85933 131.34138 0.00000 27.28710 36.50127 DYNA EXTERN> -152.33610 -487.74908 0.00000 -269.95560 0.00000 DYNA PRESS> 0.00000 -243.35179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.72849 230.32320 -633.05169 278.95043 DYNA PROP> 22.50852 -400.12760 238.17443 2.60089 365.02768 DYNA INTERN> 81.85933 131.34138 0.00000 27.28710 36.50127 DYNA EXTERN> -152.33610 -487.74908 0.00000 -269.95560 0.00000 DYNA PRESS> 0.00000 -243.35179 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 -403.49286 248.14144 -651.63430 300.53057 DYNA PROP> 21.50393 -400.98707 255.20848 2.50579 -64.65789 DYNA INTERN> 80.19256 101.57668 0.00000 33.23187 35.79438 DYNA EXTERN> -146.76437 -485.94706 0.00000 -269.71836 0.00000 DYNA PRESS> 0.00000 43.10526 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 -402.46402 230.07826 -632.54229 278.65379 DYNA PROP> 23.27779 -401.16384 238.44110 1.30019 301.09778 DYNA INTERN> 99.47299 111.15227 0.00000 34.37099 31.90356 DYNA EXTERN> -152.41895 -488.54811 0.00000 -268.47505 0.00000 DYNA PRESS> 0.00000 -200.73185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.38478 245.17272 -648.55750 296.93507 AVER PROP> 21.46902 -400.99544 252.34376 2.38934 271.83288 AVER INTERN> 84.53988 110.59141 0.00000 34.23759 32.90855 AVER EXTERN> -155.40467 -485.16526 0.00000 -270.26500 0.00000 AVER PRESS> 0.00000 -181.22192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 936.00000 0.46752 8.92480 9.22575 10.80906 FLUC PROP> 0.75768 0.10379 8.63187 0.50047 279.61816 FLUC INTERN> 6.81117 6.67560 0.00000 5.34051 3.82970 FLUC EXTERN> 6.34405 7.30107 0.00000 2.09266 0.00000 FLUC PRESS> 0.00000 186.41211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92190563E-04 -1.92190563E-04 E AT STEP 0 : -400.89924 -400.89924 CORR. COEFFICIENT : -0.53454739 -0.53454739 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.46402 230.07826 -632.54229 278.65379 DYNA PROP> 23.27779 -401.33292 238.44110 1.13110 301.09778 DYNA INTERN> 99.47299 111.15227 0.00000 34.37099 31.90356 DYNA EXTERN> -152.41895 -488.54811 0.00000 -268.47505 0.00000 DYNA PRESS> 0.00000 -200.73185 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 -403.13162 247.44040 -650.57202 299.68153 DYNA PROP> 21.97244 -400.99895 254.89327 2.13266 -297.27385 DYNA INTERN> 82.65930 101.67860 0.00000 38.39039 36.86715 DYNA EXTERN> -147.69672 -497.08642 0.00000 -265.38431 0.00000 DYNA PRESS> 0.00000 198.18257 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 -403.44679 246.31753 -649.76433 298.32159 DYNA PROP> 21.49558 -400.95301 253.30006 2.49378 187.19567 DYNA INTERN> 85.60871 101.57746 0.00000 33.04901 35.97201 DYNA EXTERN> -151.04841 -488.24933 0.00000 -266.67378 0.00000 DYNA PRESS> 0.00000 -124.79711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44679 246.31753 -649.76433 298.32159 DYNA PROP> 21.49558 -400.67967 253.30006 2.76713 187.19567 DYNA INTERN> 85.60871 101.57746 0.00000 33.04901 35.97201 DYNA EXTERN> -151.04841 -488.24933 0.00000 -266.67378 0.00000 DYNA PRESS> 0.00000 -124.79711 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 -403.27332 240.74268 -644.01600 291.56974 DYNA PROP> 21.94243 -401.11805 248.04921 2.15527 493.74853 DYNA INTERN> 85.40746 109.80142 0.00000 31.31631 36.81594 DYNA EXTERN> -154.86731 -481.49766 0.00000 -270.99217 0.00000 DYNA PRESS> 0.00000 -329.16569 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 -403.94438 253.45728 -657.40166 306.96872 DYNA PROP> 20.91865 -401.17111 260.02431 2.77326 34.47626 DYNA INTERN> 76.73803 107.03243 0.00000 34.42426 28.12756 DYNA EXTERN> -141.17474 -489.57449 0.00000 -272.97471 0.00000 DYNA PRESS> 0.00000 -22.98418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.94438 253.45728 -657.40166 306.96872 DYNA PROP> 20.91865 -401.90462 260.02431 2.03975 34.47626 DYNA INTERN> 76.73803 107.03243 0.00000 34.42426 28.12756 DYNA EXTERN> -141.17474 -489.57449 0.00000 -272.97471 0.00000 DYNA PRESS> 0.00000 -22.98418 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 -403.52114 253.21415 -656.73529 306.67426 DYNA PROP> 20.99547 -401.16554 259.88796 2.35560 -61.68040 DYNA INTERN> 70.56228 114.36141 0.00000 32.16228 37.60906 DYNA EXTERN> -154.47707 -481.63216 0.00000 -275.32109 0.00000 DYNA PRESS> 0.00000 41.12027 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 -403.29254 240.07314 -643.36568 290.75885 DYNA PROP> 20.66784 -400.95874 246.72060 2.33380 244.71419 DYNA INTERN> 81.45721 118.42170 0.00000 28.93994 38.87089 DYNA EXTERN> -160.22894 -481.05268 0.00000 -269.77380 0.00000 DYNA PRESS> 0.00000 -163.14279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.29254 240.07314 -643.36568 290.75885 DYNA PROP> 20.66784 -401.44427 246.72060 1.84827 244.71419 DYNA INTERN> 81.45721 118.42170 0.00000 28.93994 38.87089 DYNA EXTERN> -160.22894 -481.05268 0.00000 -269.77380 0.00000 DYNA PRESS> 0.00000 -163.14279 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 -403.02091 228.55595 -631.57686 276.81008 DYNA PROP> 21.40596 -400.91655 235.64227 2.10436 625.18396 DYNA INTERN> 91.02436 120.10791 0.00000 33.76484 35.29665 DYNA EXTERN> -161.51838 -482.97388 0.00000 -267.27836 0.00000 DYNA PRESS> 0.00000 -416.78930 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 -403.23912 240.30515 -643.54427 291.03984 DYNA PROP> 20.62320 -400.81673 246.86749 2.42238 683.08968 DYNA INTERN> 79.49830 118.05389 0.00000 33.75008 31.14608 DYNA EXTERN> -155.59967 -483.54406 0.00000 -266.84889 0.00000 DYNA PRESS> 0.00000 -455.39312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23912 240.30515 -643.54427 291.03984 DYNA PROP> 20.62320 -402.61549 246.86749 0.62363 683.08968 DYNA INTERN> 79.49830 118.05389 0.00000 33.75008 31.14608 DYNA EXTERN> -155.59967 -483.54406 0.00000 -266.84889 0.00000 DYNA PRESS> 0.00000 -455.39312 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 -403.66116 244.03442 -647.69558 295.55646 DYNA PROP> 20.85239 -400.91641 250.52084 2.74475 27.42173 DYNA INTERN> 74.78147 115.98063 0.00000 27.47738 36.38158 DYNA EXTERN> -161.54338 -471.89945 0.00000 -268.87383 0.00000 DYNA PRESS> 0.00000 -18.28115 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 -403.21594 241.25349 -644.46944 292.18840 DYNA PROP> 21.16076 -401.08994 248.24512 2.12601 246.11735 DYNA INTERN> 72.32080 120.27170 0.00000 31.14545 34.37887 DYNA EXTERN> -148.83333 -482.41733 0.00000 -271.33560 0.00000 DYNA PRESS> 0.00000 -164.07823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.35548 245.48078 -648.83626 297.30818 AVER PROP> 21.22434 -401.04328 252.41493 2.31220 256.49869 AVER INTERN> 82.07963 109.54196 0.00000 31.99000 35.25907 AVER EXTERN> -153.88518 -484.49384 0.00000 -269.32791 0.00000 AVER PRESS> 0.00000 -170.99913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 938.00000 0.40202 8.55718 8.79904 10.36383 FLUC PROP> 0.62032 0.11998 8.33700 0.41408 256.54393 FLUC INTERN> 6.21769 6.87829 0.00000 4.63361 3.84470 FLUC EXTERN> 7.11173 7.12498 0.00000 3.27390 0.00000 FLUC PRESS> 0.00000 171.02929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20820091E-04 1.20820091E-04 E AT STEP 0 : -401.10375 -401.10375 CORR. COEFFICIENT : 0.29068579 0.29068579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.21594 241.25349 -644.46944 292.18840 DYNA PROP> 21.16076 -402.21477 248.24512 1.00118 246.11735 DYNA INTERN> 72.32080 120.27170 0.00000 31.14545 34.37887 DYNA EXTERN> -148.83333 -482.41733 0.00000 -271.33560 0.00000 DYNA PRESS> 0.00000 -164.07823 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 -403.78786 256.84095 -660.62881 311.06678 DYNA PROP> 19.46517 -401.08315 263.03730 2.70471 265.03915 DYNA INTERN> 73.93122 107.69326 0.00000 35.68019 38.36497 DYNA EXTERN> -150.79224 -491.83551 0.00000 -273.67070 0.00000 DYNA PRESS> 0.00000 -176.69277 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 -403.03016 254.12426 -657.15442 307.77652 DYNA PROP> 20.80970 -401.26277 261.04434 1.76739 148.09429 DYNA INTERN> 80.81053 110.46658 0.00000 31.99627 34.96610 DYNA EXTERN> -147.28646 -495.64592 0.00000 -272.46153 0.00000 DYNA PRESS> 0.00000 -98.72952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.03016 254.12426 -657.15442 307.77652 DYNA PROP> 20.80970 -402.16643 261.04434 0.86373 148.09429 DYNA INTERN> 80.81053 110.46658 0.00000 31.99627 34.96610 DYNA EXTERN> -147.28646 -495.64592 0.00000 -272.46153 0.00000 DYNA PRESS> 0.00000 -98.72952 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 -403.46512 252.72178 -656.18690 306.07794 DYNA PROP> 20.64660 -401.13587 259.20718 2.32925 507.72718 DYNA INTERN> 81.34048 104.92398 0.00000 39.18747 36.19924 DYNA EXTERN> -150.23376 -498.70988 0.00000 -268.89443 0.00000 DYNA PRESS> 0.00000 -338.48478 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 -403.30387 246.39582 -649.69969 298.41641 DYNA PROP> 20.69382 -401.09092 252.96499 2.21295 339.14160 DYNA INTERN> 82.42327 115.02724 0.00000 35.81487 41.88561 DYNA EXTERN> -156.52673 -499.19362 0.00000 -269.13034 0.00000 DYNA PRESS> 0.00000 -226.09440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.30387 246.39582 -649.69969 298.41641 DYNA PROP> 20.69382 -401.99832 252.96499 1.30555 339.14160 DYNA INTERN> 82.42327 115.02724 0.00000 35.81487 41.88561 DYNA EXTERN> -156.52673 -499.19362 0.00000 -269.13034 0.00000 DYNA PRESS> 0.00000 -226.09440 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 -403.35164 246.25542 -649.60706 298.24636 DYNA PROP> 20.67474 -401.03140 252.98524 2.32024 112.33710 DYNA INTERN> 75.58053 111.15887 0.00000 44.25205 36.70252 DYNA EXTERN> -143.59300 -503.88183 0.00000 -269.82621 0.00000 DYNA PRESS> 0.00000 -74.89140 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 -403.20875 253.17847 -656.38722 306.63105 DYNA PROP> 21.31422 -401.09526 260.05296 2.11349 425.12607 DYNA INTERN> 85.03745 101.19284 0.00000 37.74172 29.05876 DYNA EXTERN> -153.41820 -486.67987 0.00000 -269.31991 0.00000 DYNA PRESS> 0.00000 -283.41738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.20875 253.17847 -656.38722 306.63105 DYNA PROP> 21.31422 -399.41827 260.05296 3.79048 425.12607 DYNA INTERN> 85.03745 101.19284 0.00000 37.74172 29.05876 DYNA EXTERN> -153.41820 -486.67987 0.00000 -269.31991 0.00000 DYNA PRESS> 0.00000 -283.41738 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 -404.16693 242.47495 -646.64188 293.66774 DYNA PROP> 19.50898 -401.05211 248.44012 3.11482 115.96985 DYNA INTERN> 73.53213 122.22316 0.00000 32.33876 41.08802 DYNA EXTERN> -161.31459 -486.36429 0.00000 -268.14505 0.00000 DYNA PRESS> 0.00000 -77.31324 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 -402.92624 243.11029 -646.03653 294.43722 DYNA PROP> 22.10935 -401.17039 250.37269 1.75585 292.76119 DYNA INTERN> 85.58932 114.60078 0.00000 29.47221 38.00161 DYNA EXTERN> -159.53730 -483.06378 0.00000 -271.09937 0.00000 DYNA PRESS> 0.00000 -195.17413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92624 243.11029 -646.03653 294.43722 DYNA PROP> 22.10935 -403.28147 250.37269 -0.35522 292.76119 DYNA INTERN> 85.58932 114.60078 0.00000 29.47221 38.00161 DYNA EXTERN> -159.53730 -483.06378 0.00000 -271.09937 0.00000 DYNA PRESS> 0.00000 -195.17413 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 -403.21757 238.79604 -642.01361 289.21211 DYNA PROP> 21.19350 -401.16217 245.88861 2.05541 -18.66410 DYNA INTERN> 73.34798 121.45514 0.00000 27.45260 40.82453 DYNA EXTERN> -152.54761 -482.58507 0.00000 -269.96118 0.00000 DYNA PRESS> 0.00000 12.44273 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 -403.47588 256.92802 -660.40390 311.17223 DYNA PROP> 21.28004 -401.27292 263.75744 2.20296 251.48226 DYNA INTERN> 85.97521 98.34432 0.00000 42.07159 26.14792 DYNA EXTERN> -157.97497 -481.65198 0.00000 -273.31599 0.00000 DYNA PRESS> 0.00000 -167.65484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.35287 246.81523 -650.16810 298.92436 AVER PROP> 20.92228 -401.10843 253.54554 2.24445 245.13660 AVER INTERN> 81.38055 108.99581 0.00000 34.68682 35.75742 AVER EXTERN> -152.59386 -488.12393 0.00000 -270.27091 0.00000 AVER PRESS> 0.00000 -163.42440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 940.00000 0.39513 8.44567 8.68248 10.22877 FLUC PROP> 0.67111 0.09592 8.20761 0.42367 288.21164 FLUC INTERN> 6.24150 6.68461 0.00000 4.16129 4.05202 FLUC EXTERN> 6.82125 7.68473 0.00000 2.34079 0.00000 FLUC PRESS> 0.00000 192.14110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79051284E-06 2.79051284E-06 E AT STEP 0 : -401.10982 -401.10982 CORR. COEFFICIENT : 8.39827871E-03 8.39827871E-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> 470000 940.00000 -403.47588 256.92802 -660.40390 311.17223 DYNA PROP> 21.28004 -399.92662 263.75744 3.54926 251.48226 DYNA INTERN> 85.97521 98.34432 0.00000 42.07159 26.14792 DYNA EXTERN> -157.97497 -481.65198 0.00000 -273.31599 0.00000 DYNA PRESS> 0.00000 -167.65484 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 -403.64850 243.64939 -647.29789 295.09013 DYNA PROP> 20.96474 -401.23015 250.32120 2.41834 315.22485 DYNA INTERN> 92.87530 99.47020 0.00000 33.46611 34.13425 DYNA EXTERN> -143.24154 -489.52992 0.00000 -274.47228 0.00000 DYNA PRESS> 0.00000 -210.14990 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 -403.30364 237.11556 -640.41920 287.17684 DYNA PROP> 21.65242 -401.15910 244.12326 2.14454 406.26725 DYNA INTERN> 85.42714 110.83048 0.00000 38.45842 37.31182 DYNA EXTERN> -155.07802 -480.17981 0.00000 -277.18923 0.00000 DYNA PRESS> 0.00000 -270.84483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.30364 237.11556 -640.41920 287.17684 DYNA PROP> 21.65242 -402.02762 244.12326 1.27602 406.26725 DYNA INTERN> 85.42714 110.83048 0.00000 38.45842 37.31182 DYNA EXTERN> -155.07802 -480.17981 0.00000 -277.18923 0.00000 DYNA PRESS> 0.00000 -270.84483 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 -403.00360 235.88230 -638.88590 285.68321 DYNA PROP> 22.02740 -401.06841 243.27432 1.93519 78.30913 DYNA INTERN> 92.04501 104.41346 0.00000 33.60120 45.73169 DYNA EXTERN> -150.33038 -489.12601 0.00000 -275.22086 0.00000 DYNA PRESS> 0.00000 -52.20609 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 -403.08001 240.58180 -643.66181 291.37490 DYNA PROP> 21.63259 -400.98055 247.75619 2.09946 772.19119 DYNA INTERN> 89.04025 104.35221 0.00000 29.88528 40.63635 DYNA EXTERN> -152.05811 -482.05893 0.00000 -273.45886 0.00000 DYNA PRESS> 0.00000 -514.79413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.08001 240.58180 -643.66181 291.37490 DYNA PROP> 21.63259 -399.99616 247.75619 3.08385 772.19119 DYNA INTERN> 89.04025 104.35221 0.00000 29.88528 40.63635 DYNA EXTERN> -152.05811 -482.05893 0.00000 -273.45886 0.00000 DYNA PRESS> 0.00000 -514.79413 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 -403.07998 254.59216 -657.67214 308.34321 DYNA PROP> 21.23623 -400.85136 261.38839 2.22862 243.39287 DYNA INTERN> 79.86839 104.88114 0.00000 31.07088 34.22202 DYNA EXTERN> -147.63211 -492.41027 0.00000 -267.67220 0.00000 DYNA PRESS> 0.00000 -162.26192 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 -403.05871 246.56469 -649.62339 298.62092 DYNA PROP> 21.06292 -400.89989 253.31479 2.15882 397.55878 DYNA INTERN> 93.25641 104.58748 0.00000 37.54345 29.34776 DYNA EXTERN> -165.00894 -480.75752 0.00000 -268.59203 0.00000 DYNA PRESS> 0.00000 -265.03919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05871 246.56469 -649.62339 298.62092 DYNA PROP> 21.06292 -401.14270 253.31479 1.91600 397.55878 DYNA INTERN> 93.25641 104.58748 0.00000 37.54345 29.34776 DYNA EXTERN> -165.00894 -480.75752 0.00000 -268.59203 0.00000 DYNA PRESS> 0.00000 -265.03919 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 -402.62833 227.56971 -630.19805 275.61562 DYNA PROP> 22.10557 -401.07431 234.80226 1.55402 77.62793 DYNA INTERN> 85.12194 116.89082 0.00000 35.63297 37.21637 DYNA EXTERN> -135.01810 -503.13014 0.00000 -266.91191 0.00000 DYNA PRESS> 0.00000 -51.75195 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 -402.72563 233.94001 -636.66564 283.33085 DYNA PROP> 21.38988 -400.87563 240.76042 1.84999 -241.49861 DYNA INTERN> 81.37204 102.36700 0.00000 45.44042 36.17024 DYNA EXTERN> -142.10201 -495.11043 0.00000 -264.80291 0.00000 DYNA PRESS> 0.00000 160.99907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.72563 233.94001 -636.66564 283.33085 DYNA PROP> 21.38988 -399.86910 240.76042 2.85653 -241.49861 DYNA INTERN> 81.37204 102.36700 0.00000 45.44042 36.17024 DYNA EXTERN> -142.10201 -495.11043 0.00000 -264.80291 0.00000 DYNA PRESS> 0.00000 160.99907 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 -402.68808 235.30455 -637.99264 284.98349 DYNA PROP> 21.76601 -400.90232 242.32338 1.78576 481.46632 DYNA INTERN> 94.74718 105.24275 0.00000 31.85392 29.08718 DYNA EXTERN> -153.23556 -471.86677 0.00000 -273.82134 0.00000 DYNA PRESS> 0.00000 -320.97755 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 -403.51862 246.35674 -649.87536 298.36908 DYNA PROP> 20.07808 -400.96760 252.48820 2.55102 93.27448 DYNA INTERN> 70.73722 102.94136 0.00000 35.13932 31.79170 DYNA EXTERN> -144.56570 -474.71426 0.00000 -271.20500 0.00000 DYNA PRESS> 0.00000 -62.18299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.26048 244.47405 -647.73453 296.08891 AVER PROP> 21.08017 -401.00933 251.22925 2.25115 247.68045 AVER INTERN> 82.41701 106.82674 0.00000 36.02584 35.19257 AVER EXTERN> -149.86641 -486.56752 0.00000 -271.76277 0.00000 AVER PRESS> 0.00000 -165.12030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 942.00000 0.34698 8.48709 8.67776 10.27893 FLUC PROP> 0.58194 0.13033 8.30729 0.33850 268.37164 FLUC INTERN> 5.71749 6.75293 0.00000 4.23418 4.48119 FLUC EXTERN> 7.20293 7.03095 0.00000 3.40543 0.00000 FLUC PRESS> 0.00000 178.91443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.47158616E-04 3.47158616E-04 E AT STEP 0 : -401.18309 -401.18309 CORR. COEFFICIENT : 0.76894500 0.76894500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.51862 246.35674 -649.87536 298.36908 DYNA PROP> 20.07808 -402.69798 252.48820 0.82064 93.27448 DYNA INTERN> 70.73722 102.94136 0.00000 35.13932 31.79170 DYNA EXTERN> -144.56570 -474.71426 0.00000 -271.20500 0.00000 DYNA PRESS> 0.00000 -62.18299 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 -403.28713 244.31026 -647.59740 295.89053 DYNA PROP> 20.76346 -401.02061 250.79822 2.26652 -70.83307 DYNA INTERN> 75.25717 114.35882 0.00000 34.79998 36.75446 DYNA EXTERN> -150.36872 -488.79037 0.00000 -269.60874 0.00000 DYNA PRESS> 0.00000 47.22204 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 -403.48776 249.19748 -652.68524 301.80957 DYNA PROP> 20.80290 -401.19314 255.72653 2.29461 490.04732 DYNA INTERN> 82.89502 99.72167 0.00000 34.50191 34.85897 DYNA EXTERN> -146.70529 -483.12661 0.00000 -274.83091 0.00000 DYNA PRESS> 0.00000 -326.69822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.48776 249.19748 -652.68524 301.80957 DYNA PROP> 20.80290 -402.04364 255.72653 1.44411 490.04732 DYNA INTERN> 82.89502 99.72167 0.00000 34.50191 34.85897 DYNA EXTERN> -146.70529 -483.12661 0.00000 -274.83091 0.00000 DYNA PRESS> 0.00000 -326.69822 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 -403.02462 233.98349 -637.00811 283.38351 DYNA PROP> 21.00341 -400.92941 240.57333 2.09521 154.37918 DYNA INTERN> 81.06071 116.99675 0.00000 33.95985 27.42362 DYNA EXTERN> -139.24763 -485.94224 0.00000 -271.25918 0.00000 DYNA PRESS> 0.00000 -102.91945 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 -402.98521 245.07443 -648.05965 296.81604 DYNA PROP> 20.73127 -400.82075 251.66121 2.16446 494.24776 DYNA INTERN> 77.85379 102.93109 0.00000 38.83707 31.25809 DYNA EXTERN> -147.46139 -482.29745 0.00000 -269.18085 0.00000 DYNA PRESS> 0.00000 -329.49851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.98521 245.07443 -648.05965 296.81604 DYNA PROP> 20.73127 -399.67915 251.66121 3.30607 494.24776 DYNA INTERN> 77.85379 102.93109 0.00000 38.83707 31.25809 DYNA EXTERN> -147.46139 -482.29745 0.00000 -269.18085 0.00000 DYNA PRESS> 0.00000 -329.49851 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 -404.11565 255.12444 -659.24009 308.98786 DYNA PROP> 18.79908 -400.87936 260.67284 3.23629 432.73219 DYNA INTERN> 71.19989 110.63072 0.00000 37.69450 37.53050 DYNA EXTERN> -158.57947 -485.42364 0.00000 -272.29258 0.00000 DYNA PRESS> 0.00000 -288.48813 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 -402.72255 232.34043 -635.06298 281.39356 DYNA PROP> 21.75565 -401.01994 239.34316 1.70261 201.81611 DYNA INTERN> 86.95423 112.23628 0.00000 35.59518 37.31224 DYNA EXTERN> -151.63428 -485.70676 0.00000 -269.81987 0.00000 DYNA PRESS> 0.00000 -134.54407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.72255 232.34043 -635.06298 281.39356 DYNA PROP> 21.75565 -400.71896 239.34316 2.00359 201.81611 DYNA INTERN> 86.95423 112.23628 0.00000 35.59518 37.31224 DYNA EXTERN> -151.63428 -485.70676 0.00000 -269.81987 0.00000 DYNA PRESS> 0.00000 -134.54407 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 -403.19905 241.16352 -644.36258 292.07944 DYNA PROP> 20.57696 -400.87738 247.52503 2.32167 333.31807 DYNA INTERN> 81.24131 119.14115 0.00000 33.44816 33.75290 DYNA EXTERN> -150.71176 -491.80056 0.00000 -269.43378 0.00000 DYNA PRESS> 0.00000 -222.21205 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 -403.07982 242.25693 -645.33674 293.40369 DYNA PROP> 20.88788 -400.90225 248.84611 2.17756 51.88804 DYNA INTERN> 80.08802 106.10126 0.00000 46.88546 36.61514 DYNA EXTERN> -156.99062 -492.06072 0.00000 -265.97528 0.00000 DYNA PRESS> 0.00000 -34.59203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.07982 242.25693 -645.33674 293.40369 DYNA PROP> 20.88788 -401.51791 248.84611 1.56190 51.88804 DYNA INTERN> 80.08802 106.10126 0.00000 46.88546 36.61514 DYNA EXTERN> -156.99062 -492.06072 0.00000 -265.97528 0.00000 DYNA PRESS> 0.00000 -34.59203 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 -402.78801 239.28759 -642.07560 289.80744 DYNA PROP> 20.86828 -400.79634 245.96071 1.99167 346.49834 DYNA INTERN> 76.01267 117.36246 0.00000 34.87249 37.40304 DYNA EXTERN> -149.27571 -485.80081 0.00000 -272.64973 0.00000 DYNA PRESS> 0.00000 -230.99890 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 -403.05858 244.64488 -647.70346 296.29580 DYNA PROP> 20.59693 -400.72931 251.00164 2.32927 361.07027 DYNA INTERN> 84.14331 104.39500 0.00000 38.83732 26.77512 DYNA EXTERN> -156.49214 -474.90971 0.00000 -270.45234 0.00000 DYNA PRESS> 0.00000 -240.71351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.09876 243.39279 -646.49156 294.77936 AVER PROP> 20.79295 -400.91790 249.93469 2.18087 272.47101 AVER INTERN> 80.55960 107.46788 0.00000 36.62920 34.02282 AVER EXTERN> -150.12541 -484.50927 0.00000 -270.53637 0.00000 AVER PRESS> 0.00000 -181.64734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 944.00000 0.34792 8.68294 8.87490 10.51613 FLUC PROP> 0.56727 0.13311 8.50019 0.34725 235.18300 FLUC INTERN> 5.67649 6.84715 0.00000 5.35284 3.97215 FLUC EXTERN> 6.21151 5.84270 0.00000 2.39648 0.00000 FLUC PRESS> 0.00000 156.78866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.08773603E-04 3.08773603E-04 E AT STEP 0 : -401.07244 -401.07244 CORR. COEFFICIENT : 0.66962558 0.66962558 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05858 244.64488 -647.70346 296.29580 DYNA PROP> 20.59693 -400.77037 251.00164 2.28820 361.07027 DYNA INTERN> 84.14331 104.39500 0.00000 38.83732 26.77512 DYNA EXTERN> -156.49214 -474.90971 0.00000 -270.45234 0.00000 DYNA PRESS> 0.00000 -240.71351 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 -403.14258 251.21825 -654.36083 304.25698 DYNA PROP> 20.72374 -400.69153 257.64315 2.45105 -61.18036 DYNA INTERN> 78.92493 105.34255 0.00000 33.25260 31.61832 DYNA EXTERN> -154.86872 -480.76834 0.00000 -267.86217 0.00000 DYNA PRESS> 0.00000 40.78691 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 -402.89868 252.98538 -655.88405 306.39719 DYNA PROP> 20.51415 -400.80627 259.52676 2.09240 -174.97426 DYNA INTERN> 76.48578 111.15462 0.00000 36.03205 32.20814 DYNA EXTERN> -143.41994 -500.88658 0.00000 -267.45813 0.00000 DYNA PRESS> 0.00000 116.64951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.89868 252.98538 -655.88405 306.39719 DYNA PROP> 20.51415 -403.23716 259.52676 -0.33849 -174.97426 DYNA INTERN> 76.48578 111.15462 0.00000 36.03205 32.20814 DYNA EXTERN> -143.41994 -500.88658 0.00000 -267.45813 0.00000 DYNA PRESS> 0.00000 116.64951 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 -403.16488 258.02313 -661.18802 312.49855 DYNA PROP> 20.58654 -401.03027 264.58934 2.13461 211.87222 DYNA INTERN> 84.54402 112.57727 0.00000 34.58237 33.20261 DYNA EXTERN> -156.16723 -498.26627 0.00000 -271.66077 0.00000 DYNA PRESS> 0.00000 -141.24815 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 -403.16211 245.25738 -648.41949 297.03761 DYNA PROP> 20.99243 -400.90368 251.83116 2.25842 871.50805 DYNA INTERN> 86.26724 90.60193 0.00000 53.05549 35.85363 DYNA EXTERN> -148.00912 -497.10905 0.00000 -269.07960 0.00000 DYNA PRESS> 0.00000 -581.00537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16211 245.25738 -648.41949 297.03761 DYNA PROP> 20.99243 -401.44737 251.83116 1.71473 871.50805 DYNA INTERN> 86.26724 90.60193 0.00000 53.05549 35.85363 DYNA EXTERN> -148.00912 -497.10905 0.00000 -269.07960 0.00000 DYNA PRESS> 0.00000 -581.00537 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 -403.61399 251.47477 -655.08876 304.56765 DYNA PROP> 20.14633 -401.03941 257.85547 2.57458 165.65389 DYNA INTERN> 78.96686 104.48709 0.00000 40.10042 40.53814 DYNA EXTERN> -154.13225 -493.56379 0.00000 -271.48523 0.00000 DYNA PRESS> 0.00000 -110.43593 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 -402.37291 232.93050 -635.30341 282.10821 DYNA PROP> 21.45759 -401.13947 240.50297 1.23344 16.87283 DYNA INTERN> 78.62172 109.56794 0.00000 42.59395 38.92204 DYNA EXTERN> -148.37149 -487.14179 0.00000 -269.49577 0.00000 DYNA PRESS> 0.00000 -11.24855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.37291 232.93050 -635.30341 282.10821 DYNA PROP> 21.45759 -400.22222 240.50297 2.15069 16.87283 DYNA INTERN> 78.62172 109.56794 0.00000 42.59395 38.92204 DYNA EXTERN> -148.37149 -487.14179 0.00000 -269.49577 0.00000 DYNA PRESS> 0.00000 -11.24855 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 -403.26498 253.22259 -656.48757 306.68449 DYNA PROP> 20.61511 -400.94612 259.84227 2.31886 463.48590 DYNA INTERN> 74.90602 104.91157 0.00000 37.56132 36.31931 DYNA EXTERN> -155.90607 -483.31729 0.00000 -270.96242 0.00000 DYNA PRESS> 0.00000 -308.99060 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 -403.31467 239.22340 -642.53808 289.72971 DYNA PROP> 20.55728 -400.83707 245.62937 2.47760 155.57412 DYNA INTERN> 82.34297 105.80709 0.00000 34.21560 38.71653 DYNA EXTERN> -146.40054 -490.02827 0.00000 -267.19145 0.00000 DYNA PRESS> 0.00000 -103.71608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.31467 239.22340 -642.53808 289.72971 DYNA PROP> 20.55728 -400.50507 245.62937 2.80960 155.57412 DYNA INTERN> 82.34297 105.80709 0.00000 34.21560 38.71653 DYNA EXTERN> -146.40054 -490.02827 0.00000 -267.19145 0.00000 DYNA PRESS> 0.00000 -103.71608 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 -402.98513 241.91895 -644.90407 292.99435 DYNA PROP> 20.85575 -400.73405 248.51948 2.25108 205.28132 DYNA INTERN> 80.56054 118.38466 0.00000 36.70444 35.19453 DYNA EXTERN> -158.56787 -494.13757 0.00000 -263.04281 0.00000 DYNA PRESS> 0.00000 -136.85422 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 -403.18219 252.73749 -655.91968 306.09696 DYNA PROP> 20.36935 -400.79744 259.17134 2.38475 218.37629 DYNA INTERN> 75.50302 98.02617 0.00000 37.00373 38.17522 DYNA EXTERN> -153.63131 -486.87316 0.00000 -264.12336 0.00000 DYNA PRESS> 0.00000 -145.58419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.08858 245.19787 -648.28645 296.96554 AVER PROP> 20.76756 -400.88048 251.82202 2.20810 242.70914 AVER INTERN> 81.25761 108.51000 0.00000 37.16157 34.75873 AVER EXTERN> -152.40587 -488.70503 0.00000 -268.86346 0.00000 AVER PRESS> 0.00000 -161.80609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 946.00000 0.35406 8.76576 8.95141 10.61644 FLUC PROP> 0.56408 0.13199 8.58092 0.35514 231.78037 FLUC INTERN> 5.90226 7.29677 0.00000 5.29382 4.02392 FLUC EXTERN> 6.85286 6.39176 0.00000 2.70907 0.00000 FLUC PRESS> 0.00000 154.52024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.80433066E-05 -7.80433066E-05 E AT STEP 0 : -400.84142 -400.84142 CORR. COEFFICIENT : -0.17069473 -0.17069473 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18219 252.73749 -655.91968 306.09696 DYNA PROP> 20.36935 -400.78289 259.17134 2.39930 218.37629 DYNA INTERN> 75.50302 98.02617 0.00000 37.00373 38.17522 DYNA EXTERN> -153.63131 -486.87316 0.00000 -264.12336 0.00000 DYNA PRESS> 0.00000 -145.58419 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 -402.38084 238.21465 -640.59549 288.50798 DYNA PROP> 21.76116 -400.90932 245.61450 1.47152 578.94894 DYNA INTERN> 89.13697 108.22871 0.00000 30.41966 40.33038 DYNA EXTERN> -159.84583 -481.63439 0.00000 -267.23101 0.00000 DYNA PRESS> 0.00000 -385.96596 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 -402.72438 239.92024 -642.64463 290.57367 DYNA PROP> 21.42013 -400.90562 247.16310 1.81876 251.51031 DYNA INTERN> 81.21009 123.02722 0.00000 33.03278 34.07545 DYNA EXTERN> -146.03600 -504.33709 0.00000 -263.61706 0.00000 DYNA PRESS> 0.00000 -167.67354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.72438 239.92024 -642.64463 290.57367 DYNA PROP> 21.42013 -401.17909 247.16310 1.54529 251.51031 DYNA INTERN> 81.21009 123.02722 0.00000 33.03278 34.07545 DYNA EXTERN> -146.03600 -504.33709 0.00000 -263.61706 0.00000 DYNA PRESS> 0.00000 -167.67354 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 -403.03778 242.66271 -645.70049 293.89514 DYNA PROP> 20.64402 -400.88886 249.36310 2.14892 57.92784 DYNA INTERN> 76.85727 112.89796 0.00000 31.17537 37.05677 DYNA EXTERN> -149.83514 -492.79299 0.00000 -261.05973 0.00000 DYNA PRESS> 0.00000 -38.61856 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 -403.24678 251.55629 -654.80307 304.66639 DYNA PROP> 20.46172 -400.88438 258.04517 2.36240 422.72958 DYNA INTERN> 77.99410 95.34641 0.00000 41.66692 38.84621 DYNA EXTERN> -153.72349 -488.60703 0.00000 -266.32620 0.00000 DYNA PRESS> 0.00000 -281.81972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24678 251.55629 -654.80307 304.66639 DYNA PROP> 20.46172 -400.41012 258.04517 2.83666 422.72958 DYNA INTERN> 77.99410 95.34641 0.00000 41.66692 38.84621 DYNA EXTERN> -153.72349 -488.60703 0.00000 -266.32620 0.00000 DYNA PRESS> 0.00000 -281.81972 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 -403.62415 262.29630 -665.92045 317.67389 DYNA PROP> 20.28467 -401.01139 268.50882 2.61275 242.54880 DYNA INTERN> 76.02860 108.46582 0.00000 36.57965 25.57556 DYNA EXTERN> -154.83182 -490.12964 0.00000 -267.60862 0.00000 DYNA PRESS> 0.00000 -161.69920 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 -403.05460 248.70397 -651.75857 301.21187 DYNA PROP> 20.81809 -400.93949 255.36006 2.11511 -17.24906 DYNA INTERN> 83.57488 111.62982 0.00000 27.37193 32.81952 DYNA EXTERN> -153.88322 -486.05688 0.00000 -267.21462 0.00000 DYNA PRESS> 0.00000 11.49938 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> 473600 947.20000 -403.05460 248.70397 -651.75857 301.21187 DYNA PROP> 20.81809 -400.28958 255.36006 2.76502 -17.24906 DYNA INTERN> 83.57488 111.62982 0.00000 27.37193 32.81952 DYNA EXTERN> -153.88322 -486.05688 0.00000 -267.21462 0.00000 DYNA PRESS> 0.00000 11.49938 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 -403.54838 246.43402 -649.98241 298.46268 DYNA PROP> 19.80326 -400.93640 252.52232 2.61198 -29.14178 DYNA INTERN> 73.02038 114.25764 0.00000 34.41577 35.15916 DYNA EXTERN> -152.63434 -483.80243 0.00000 -270.39858 0.00000 DYNA PRESS> 0.00000 19.42785 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 -402.90927 240.40862 -643.31788 291.16515 DYNA PROP> 20.82733 -400.98933 247.14108 1.91994 210.23594 DYNA INTERN> 76.15900 115.72131 0.00000 35.43463 31.68248 DYNA EXTERN> -148.08777 -482.90175 0.00000 -271.32577 0.00000 DYNA PRESS> 0.00000 -140.15730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.90927 240.40862 -643.31788 291.16515 DYNA PROP> 20.82733 -399.65526 247.14108 3.25401 210.23594 DYNA INTERN> 76.15900 115.72131 0.00000 35.43463 31.68248 DYNA EXTERN> -148.08777 -482.90175 0.00000 -271.32577 0.00000 DYNA PRESS> 0.00000 -140.15730 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 -403.34846 241.52721 -644.87567 292.51991 DYNA PROP> 20.05709 -400.98304 247.83749 2.36542 383.50465 DYNA INTERN> 81.21433 104.16392 0.00000 35.62625 36.95146 DYNA EXTERN> -152.95626 -474.72908 0.00000 -275.14630 0.00000 DYNA PRESS> 0.00000 -255.66977 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 -402.14496 233.23277 -635.37773 282.47430 DYNA PROP> 21.94795 -401.05147 240.78507 1.09349 445.43567 DYNA INTERN> 88.55728 103.22424 0.00000 32.23454 39.63136 DYNA EXTERN> -149.59297 -474.47813 0.00000 -274.95405 0.00000 DYNA PRESS> 0.00000 -296.95711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.13059 245.09773 -648.22831 296.84425 AVER PROP> 20.67867 -400.92555 251.71665 2.20504 255.00631 AVER INTERN> 79.28539 110.46486 0.00000 35.32455 35.89304 AVER EXTERN> -151.87626 -489.00799 0.00000 -268.31190 0.00000 AVER PRESS> 0.00000 -170.00421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 948.00000 0.31798 8.73636 8.91481 10.58083 FLUC PROP> 0.57007 0.06776 8.58443 0.34194 247.94105 FLUC INTERN> 5.95636 7.60770 0.00000 4.83557 3.98088 FLUC EXTERN> 6.56832 9.08375 0.00000 3.95253 0.00000 FLUC PRESS> 0.00000 165.29404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.32077713E-04 -1.32077713E-04 E AT STEP 0 : -400.85944 -400.85944 CORR. COEFFICIENT : -0.56271267 -0.56271267 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.14496 233.23277 -635.37773 282.47430 DYNA PROP> 21.94795 -401.02576 240.78507 1.11920 445.43567 DYNA INTERN> 88.55728 103.22424 0.00000 32.23454 39.63136 DYNA EXTERN> -149.59297 -474.47813 0.00000 -274.95405 0.00000 DYNA PRESS> 0.00000 -296.95711 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 -402.65764 248.64112 -651.29876 301.13575 DYNA PROP> 20.81923 -400.91181 255.51177 1.74583 286.31164 DYNA INTERN> 78.80675 114.06214 0.00000 30.15955 38.65074 DYNA EXTERN> -152.74609 -491.33591 0.00000 -268.89594 0.00000 DYNA PRESS> 0.00000 -190.87443 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 -403.14988 247.45365 -650.60353 299.69758 DYNA PROP> 20.74152 -400.90832 254.14894 2.24156 799.92049 DYNA INTERN> 84.41301 121.61639 0.00000 26.58003 39.87423 DYNA EXTERN> -161.34056 -491.99489 0.00000 -269.75174 0.00000 DYNA PRESS> 0.00000 -533.28033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14988 247.45365 -650.60353 299.69758 DYNA PROP> 20.74152 -399.80456 254.14894 3.34532 799.92049 DYNA INTERN> 84.41301 121.61639 0.00000 26.58003 39.87423 DYNA EXTERN> -161.34056 -491.99489 0.00000 -269.75174 0.00000 DYNA PRESS> 0.00000 -533.28033 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 -402.89801 238.94673 -641.84474 289.39462 DYNA PROP> 21.53218 -400.97719 245.96953 1.92082 619.27332 DYNA INTERN> 88.24858 108.27475 0.00000 34.92377 34.95719 DYNA EXTERN> -136.86329 -504.71522 0.00000 -266.67052 0.00000 DYNA PRESS> 0.00000 -412.84888 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 -403.60652 265.61159 -669.21812 321.68913 DYNA PROP> 20.07100 -400.92430 271.83602 2.68222 143.48222 DYNA INTERN> 70.20297 111.73352 0.00000 30.40278 37.59073 DYNA EXTERN> -162.27046 -485.46529 0.00000 -271.41237 0.00000 DYNA PRESS> 0.00000 -95.65482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60652 265.61159 -669.21812 321.68913 DYNA PROP> 20.07100 -399.00572 271.83602 4.60080 143.48222 DYNA INTERN> 70.20297 111.73352 0.00000 30.40278 37.59073 DYNA EXTERN> -162.27046 -485.46529 0.00000 -271.41237 0.00000 DYNA PRESS> 0.00000 -95.65482 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 -403.30259 255.16934 -658.47193 309.04225 DYNA PROP> 20.26319 -400.85871 261.57059 2.44388 419.03761 DYNA INTERN> 75.59138 110.50861 0.00000 34.15541 37.82321 DYNA EXTERN> -161.30618 -483.18913 0.00000 -272.05523 0.00000 DYNA PRESS> 0.00000 -279.35841 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 -403.16832 246.40653 -649.57485 298.42938 DYNA PROP> 20.94874 -400.72260 252.98623 2.44572 -131.00562 DYNA INTERN> 78.59027 108.34848 0.00000 36.92822 33.25774 DYNA EXTERN> -147.78389 -489.64028 0.00000 -269.27538 0.00000 DYNA PRESS> 0.00000 87.33708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16832 246.40653 -649.57485 298.42938 DYNA PROP> 20.94874 -398.41762 252.98623 4.75070 -131.00562 DYNA INTERN> 78.59027 108.34848 0.00000 36.92822 33.25774 DYNA EXTERN> -147.78389 -489.64028 0.00000 -269.27538 0.00000 DYNA PRESS> 0.00000 87.33708 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 -402.65356 249.60776 -652.26132 302.30647 DYNA PROP> 21.80835 -400.90404 256.89888 1.74952 440.61656 DYNA INTERN> 91.44405 103.63978 0.00000 32.32447 36.09940 DYNA EXTERN> -148.42621 -495.15767 0.00000 -272.18514 0.00000 DYNA PRESS> 0.00000 -293.74437 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 -403.20592 251.99209 -655.19802 305.19420 DYNA PROP> 21.37735 -400.80311 258.82217 2.40282 -115.87115 DYNA INTERN> 84.16696 103.44202 0.00000 36.28612 36.53290 DYNA EXTERN> -143.73826 -503.92509 0.00000 -267.96266 0.00000 DYNA PRESS> 0.00000 77.24743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.20592 251.99209 -655.19802 305.19420 DYNA PROP> 21.37735 -399.64648 258.82217 3.55944 -115.87115 DYNA INTERN> 84.16696 103.44202 0.00000 36.28612 36.53290 DYNA EXTERN> -143.73826 -503.92509 0.00000 -267.96266 0.00000 DYNA PRESS> 0.00000 77.24743 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 -402.77173 248.63145 -651.40318 301.12404 DYNA PROP> 21.69030 -400.80532 255.72788 1.96641 307.78312 DYNA INTERN> 89.40922 109.54157 0.00000 34.26404 34.28887 DYNA EXTERN> -152.80676 -499.41197 0.00000 -266.68814 0.00000 DYNA PRESS> 0.00000 -205.18874 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 -403.06341 234.10279 -637.16620 283.52800 DYNA PROP> 20.99171 -400.79963 240.88008 2.26379 216.64094 DYNA INTERN> 83.82541 111.39513 0.00000 42.43873 36.56796 DYNA EXTERN> -151.33002 -495.93167 0.00000 -264.13173 0.00000 DYNA PRESS> 0.00000 -144.42729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.09678 247.23875 -650.33553 299.43730 AVER PROP> 20.90566 -400.85297 253.96903 2.24381 247.17894 AVER INTERN> 80.36955 109.44516 0.00000 34.02134 36.78484 AVER EXTERN> -151.00940 -490.42687 0.00000 -269.52015 0.00000 AVER PRESS> 0.00000 -164.78596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 950.00000 0.37896 8.43733 8.66692 10.21867 FLUC PROP> 0.66305 0.11168 8.23036 0.39997 237.83924 FLUC INTERN> 6.15606 6.57980 0.00000 3.68944 4.13380 FLUC EXTERN> 6.73619 7.52133 0.00000 2.47764 0.00000 FLUC PRESS> 0.00000 158.55949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62642479E-04 1.62642479E-04 E AT STEP 0 : -400.93437 -400.93437 CORR. COEFFICIENT : 0.42039717 0.42039717 VELOCITIES HAVE BEEN SCALED - 0.99237 OLD TEMPERATURE - 283.5280 NEW TEMPERATURE - 279.2171 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.5525445 VELOCITY : 1.10498451E-14 -1.80728354E-14 -4.84024814E-03 ANGULAR MOMENTUM : 790.79434 -540.80106 -2.52702957E-10 KINETIC ENERGY : 4.12000804E-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> 475000 950.00000 -407.41481 229.75139 -637.16620 278.25790 DYNA PROP> 20.99171 -405.15665 236.52769 2.25816 216.18078 DYNA INTERN> 83.82541 111.39513 0.00000 42.43873 36.56796 DYNA EXTERN> -151.33002 -495.93167 0.00000 -264.13173 0.00000 DYNA PRESS> 0.00000 -144.12052 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 -407.08247 239.07652 -646.15899 289.55181 DYNA PROP> 21.65603 -405.21590 246.15904 1.86658 98.18499 DYNA INTERN> 90.15095 105.81436 0.00000 36.92379 33.38909 DYNA EXTERN> -141.99619 -505.08058 0.00000 -265.36040 0.00000 DYNA PRESS> 0.00000 -65.45666 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 -407.60232 256.29159 -663.89392 310.40143 DYNA PROP> 20.75449 -405.04255 262.98990 2.55978 -185.42058 DYNA INTERN> 77.21208 102.35127 0.00000 37.53909 31.21009 DYNA EXTERN> -146.86167 -501.21684 0.00000 -264.12793 0.00000 DYNA PRESS> 0.00000 123.61372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.60232 256.29159 -663.89392 310.40143 DYNA PROP> 20.75449 -408.02790 262.98990 -0.42558 -185.42058 DYNA INTERN> 77.21208 102.35127 0.00000 37.53909 31.21009 DYNA EXTERN> -146.86167 -501.21684 0.00000 -264.12793 0.00000 DYNA PRESS> 0.00000 123.61372 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 -407.57728 243.12122 -650.69850 294.45046 DYNA PROP> 21.64587 -405.17706 250.12256 2.40022 287.75888 DYNA INTERN> 86.99282 105.08552 0.00000 39.38216 34.27948 DYNA EXTERN> -157.79363 -486.41567 0.00000 -272.22919 0.00000 DYNA PRESS> 0.00000 -191.83926 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 -407.61194 232.57609 -640.18802 281.67897 DYNA PROP> 21.50275 -405.24387 239.59639 2.36807 397.41513 DYNA INTERN> 87.71995 109.40863 0.00000 38.66451 33.67335 DYNA EXTERN> -147.22869 -489.48146 0.00000 -272.94431 0.00000 DYNA PRESS> 0.00000 -264.94342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.61194 232.57609 -640.18802 281.67897 DYNA PROP> 21.50275 -407.19505 239.59639 0.41689 397.41513 DYNA INTERN> 87.71995 109.40863 0.00000 38.66451 33.67335 DYNA EXTERN> -147.22869 -489.48146 0.00000 -272.94431 0.00000 DYNA PRESS> 0.00000 -264.94342 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 -407.64960 253.55828 -661.20787 307.09105 DYNA PROP> 20.76690 -405.29757 260.36912 2.35203 323.05488 DYNA INTERN> 72.75746 114.27168 0.00000 31.68573 32.38018 DYNA EXTERN> -159.64910 -478.29076 0.00000 -274.36308 0.00000 DYNA PRESS> 0.00000 -215.36992 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 -408.05414 245.62647 -653.68061 297.48463 DYNA PROP> 20.03565 -405.13902 251.97312 2.91513 -352.80851 DYNA INTERN> 76.40148 109.36611 0.00000 41.13646 29.41472 DYNA EXTERN> -147.28664 -490.15919 0.00000 -272.55355 0.00000 DYNA PRESS> 0.00000 235.20567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.05414 245.62647 -653.68061 297.48463 DYNA PROP> 20.03565 -403.86346 251.97312 4.19068 -352.80851 DYNA INTERN> 76.40148 109.36611 0.00000 41.13646 29.41472 DYNA EXTERN> -147.28664 -490.15919 0.00000 -272.55355 0.00000 DYNA PRESS> 0.00000 235.20567 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 -407.79108 258.98801 -666.77909 313.66713 DYNA PROP> 21.02738 -405.13991 265.55013 2.65117 44.75134 DYNA INTERN> 76.09582 106.80441 0.00000 27.07433 36.62177 DYNA EXTERN> -151.86414 -491.98005 0.00000 -269.53124 0.00000 DYNA PRESS> 0.00000 -29.83422 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 -407.26877 223.05693 -630.32570 270.15006 DYNA PROP> 21.45640 -405.14056 230.28089 2.12821 540.99833 DYNA INTERN> 84.40770 119.81698 0.00000 37.78115 34.88640 DYNA EXTERN> -163.06029 -471.00533 0.00000 -273.15230 0.00000 DYNA PRESS> 0.00000 -360.66556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26877 223.05693 -630.32570 270.15006 DYNA PROP> 21.45640 -406.80347 230.28089 0.46531 540.99833 DYNA INTERN> 84.40770 119.81698 0.00000 37.78115 34.88640 DYNA EXTERN> -163.06029 -471.00533 0.00000 -273.15230 0.00000 DYNA PRESS> 0.00000 -360.66556 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 -406.47078 230.90670 -637.37748 279.65713 DYNA PROP> 21.86873 -405.06402 238.60841 1.40676 -107.30975 DYNA INTERN> 87.56526 113.42484 0.00000 28.27917 41.54923 DYNA EXTERN> -150.35485 -492.00045 0.00000 -265.84068 0.00000 DYNA PRESS> 0.00000 71.53983 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 -407.96355 254.66791 -662.63146 308.43495 DYNA PROP> 20.23662 -405.08302 260.90100 2.88053 255.06343 DYNA INTERN> 89.17944 110.48202 0.00000 30.70368 29.54011 DYNA EXTERN> -165.63713 -485.03061 0.00000 -271.86898 0.00000 DYNA PRESS> 0.00000 -170.04229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.47397 243.89909 -651.37306 295.39255 AVER PROP> 21.09175 -405.16863 250.81168 2.30533 257.36086 AVER INTERN> 81.97386 108.98670 0.00000 34.97428 35.34444 AVER EXTERN> -154.39160 -488.42037 0.00000 -269.84038 0.00000 AVER PRESS> 0.00000 -171.57391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 952.00000 0.38792 8.58963 8.83711 10.40313 FLUC PROP> 0.63786 0.09130 8.33514 0.41003 258.64361 FLUC INTERN> 6.24361 7.67782 0.00000 4.18912 4.17220 FLUC EXTERN> 6.17038 8.07564 0.00000 3.90343 0.00000 FLUC PRESS> 0.00000 172.42907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03510000E-04 1.03510000E-04 E AT STEP 0 : -405.22044 -405.22044 CORR. COEFFICIENT : 0.32727046 0.32727046 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.96355 254.66791 -662.63146 308.43495 DYNA PROP> 20.23662 -405.50288 260.90100 2.46066 255.06343 DYNA INTERN> 89.17944 110.48202 0.00000 30.70368 29.54011 DYNA EXTERN> -165.63713 -485.03061 0.00000 -271.86898 0.00000 DYNA PRESS> 0.00000 -170.04229 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 -406.84270 241.57105 -648.41375 292.57300 DYNA PROP> 21.75206 -405.29233 248.92986 1.55037 266.22408 DYNA INTERN> 86.11549 111.26309 0.00000 34.02807 37.88190 DYNA EXTERN> -149.29851 -496.32802 0.00000 -272.07576 0.00000 DYNA PRESS> 0.00000 -177.48272 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 -407.21317 234.06550 -641.27867 283.48283 DYNA PROP> 21.08546 -405.38601 241.09826 1.82716 326.29580 DYNA INTERN> 73.40726 113.28270 0.00000 45.98174 39.38581 DYNA EXTERN> -154.46760 -485.69358 0.00000 -273.17500 0.00000 DYNA PRESS> 0.00000 -217.53053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21317 234.06550 -641.27867 283.48283 DYNA PROP> 21.08546 -404.52543 241.09826 2.68774 326.29580 DYNA INTERN> 73.40726 113.28270 0.00000 45.98174 39.38581 DYNA EXTERN> -154.46760 -485.69358 0.00000 -273.17500 0.00000 DYNA PRESS> 0.00000 -217.53053 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 -407.51209 242.19386 -649.70595 293.32730 DYNA PROP> 20.60346 -405.43756 248.78655 2.07454 344.96146 DYNA INTERN> 83.73906 111.02613 0.00000 36.15954 38.39442 DYNA EXTERN> -160.02127 -482.78049 0.00000 -276.22334 0.00000 DYNA PRESS> 0.00000 -229.97431 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 -406.84247 249.27561 -656.11808 301.90420 DYNA PROP> 20.63204 -405.18933 256.26397 1.65314 190.63414 DYNA INTERN> 83.20494 104.87836 0.00000 37.38632 42.20564 DYNA EXTERN> -155.21200 -496.61156 0.00000 -271.96978 0.00000 DYNA PRESS> 0.00000 -127.08943 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> 476400 952.80000 -406.84247 249.27561 -656.11808 301.90420 DYNA PROP> 20.63204 -403.46628 256.26397 3.37619 190.63414 DYNA INTERN> 83.20494 104.87836 0.00000 37.38632 42.20564 DYNA EXTERN> -155.21200 -496.61156 0.00000 -271.96978 0.00000 DYNA PRESS> 0.00000 -127.08943 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 -407.23647 241.41424 -648.65070 292.38308 DYNA PROP> 20.40057 -405.27310 248.15113 1.96337 348.46801 DYNA INTERN> 78.40870 115.26438 0.00000 39.36444 29.96793 DYNA EXTERN> -150.78586 -489.17942 0.00000 -271.69087 0.00000 DYNA PRESS> 0.00000 -232.31201 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 -407.43736 245.04509 -652.48245 296.78050 DYNA PROP> 21.34543 -405.39386 251.82655 2.04350 100.16953 DYNA INTERN> 78.10097 108.50839 0.00000 32.28321 37.40934 DYNA EXTERN> -145.07184 -492.73547 0.00000 -270.97705 0.00000 DYNA PRESS> 0.00000 -66.77968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.43736 245.04509 -652.48245 296.78050 DYNA PROP> 21.34543 -404.57357 251.82655 2.86379 100.16953 DYNA INTERN> 78.10097 108.50839 0.00000 32.28321 37.40934 DYNA EXTERN> -145.07184 -492.73547 0.00000 -270.97705 0.00000 DYNA PRESS> 0.00000 -66.77968 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 -407.21531 234.51857 -641.73388 284.03156 DYNA PROP> 21.23479 -405.31277 241.60856 1.90254 473.74566 DYNA INTERN> 86.11126 122.75037 0.00000 35.90310 33.73437 DYNA EXTERN> -161.71047 -485.11845 0.00000 -273.40406 0.00000 DYNA PRESS> 0.00000 -315.83044 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 -407.39229 245.47732 -652.86961 297.30399 DYNA PROP> 20.91937 -405.01340 252.13127 2.37890 108.78604 DYNA INTERN> 77.30933 121.94540 0.00000 32.24451 28.62539 DYNA EXTERN> -162.11741 -481.64165 0.00000 -269.23518 0.00000 DYNA PRESS> 0.00000 -72.52403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39229 245.47732 -652.86961 297.30399 DYNA PROP> 20.91937 -406.19842 252.13127 1.19388 108.78604 DYNA INTERN> 77.30933 121.94540 0.00000 32.24451 28.62539 DYNA EXTERN> -162.11741 -481.64165 0.00000 -269.23518 0.00000 DYNA PRESS> 0.00000 -72.52403 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 -407.07062 238.89247 -645.96309 289.32890 DYNA PROP> 21.01391 -405.17566 245.75210 1.89496 105.78072 DYNA INTERN> 80.63183 111.52996 0.00000 34.52744 34.04597 DYNA EXTERN> -157.26915 -475.35291 0.00000 -274.07622 0.00000 DYNA PRESS> 0.00000 -70.52048 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 -407.98835 239.08135 -647.06970 289.55766 DYNA PROP> 20.38621 -405.28434 245.23977 2.70401 740.32662 DYNA INTERN> 84.68910 109.35003 0.00000 34.05842 34.05462 DYNA EXTERN> -150.82342 -482.36600 0.00000 -276.03245 0.00000 DYNA PRESS> 0.00000 -493.55108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.47060 244.01460 -651.48520 295.53245 AVER PROP> 20.61946 -405.25385 250.66406 2.21675 246.55764 AVER INTERN> 78.94316 111.71914 0.00000 36.60231 36.13590 AVER EXTERN> -155.47624 -486.90424 0.00000 -272.50523 0.00000 AVER PRESS> 0.00000 -164.37176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 954.00000 0.34310 8.53063 8.73743 10.33167 FLUC PROP> 0.56761 0.11987 8.35306 0.35518 265.99594 FLUC INTERN> 5.96576 6.49928 0.00000 4.09503 3.84580 FLUC EXTERN> 7.59339 8.14623 0.00000 2.14045 0.00000 FLUC PRESS> 0.00000 177.33062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.51620383E-05 9.51620383E-05 E AT STEP 0 : -405.30148 -405.30148 CORR. COEFFICIENT : 0.22917054 0.22917054 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.98835 239.08135 -647.06970 289.55766 DYNA PROP> 20.38621 -404.86378 245.23977 3.12457 740.32662 DYNA INTERN> 84.68910 109.35003 0.00000 34.05842 34.05462 DYNA EXTERN> -150.82342 -482.36600 0.00000 -276.03245 0.00000 DYNA PRESS> 0.00000 -493.55108 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 -407.00562 234.41725 -641.42287 283.90885 DYNA PROP> 21.08743 -405.40480 241.42795 1.60082 349.17866 DYNA INTERN> 84.73547 113.12722 0.00000 27.46424 36.61006 DYNA EXTERN> -155.10080 -474.04767 0.00000 -274.21139 0.00000 DYNA PRESS> 0.00000 -232.78577 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 -407.54814 237.47490 -645.02304 287.61205 DYNA PROP> 20.21468 -405.36132 243.85955 2.18682 497.97709 DYNA INTERN> 80.53611 118.58585 0.00000 37.11024 38.10927 DYNA EXTERN> -163.08182 -478.03745 0.00000 -278.24524 0.00000 DYNA PRESS> 0.00000 -331.98472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54814 237.47490 -645.02304 287.61205 DYNA PROP> 20.21468 -406.10950 243.85955 1.43864 497.97709 DYNA INTERN> 80.53611 118.58585 0.00000 37.11024 38.10927 DYNA EXTERN> -163.08182 -478.03745 0.00000 -278.24524 0.00000 DYNA PRESS> 0.00000 -331.98472 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 -406.98982 227.34969 -634.33951 275.34914 DYNA PROP> 21.28547 -405.27875 234.28835 1.71107 352.91112 DYNA INTERN> 85.83053 114.69396 0.00000 38.44342 31.82857 DYNA EXTERN> -145.54351 -486.42571 0.00000 -273.16676 0.00000 DYNA PRESS> 0.00000 -235.27408 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 -407.05200 233.93841 -640.99041 283.32891 DYNA PROP> 21.25045 -405.24777 240.82605 1.80424 187.97099 DYNA INTERN> 80.67171 111.71796 0.00000 34.90151 41.98591 DYNA EXTERN> -150.22440 -487.48807 0.00000 -272.55502 0.00000 DYNA PRESS> 0.00000 -125.31399 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> 477400 954.80000 -407.05200 233.93841 -640.99041 283.32891 DYNA PROP> 21.25045 -404.28819 240.82605 2.76382 187.97099 DYNA INTERN> 80.67171 111.71796 0.00000 34.90151 41.98591 DYNA EXTERN> -150.22440 -487.48807 0.00000 -272.55502 0.00000 DYNA PRESS> 0.00000 -125.31399 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 -407.44515 243.05011 -650.49525 294.36433 DYNA PROP> 19.82258 -405.12253 249.35203 2.32261 -31.29413 DYNA INTERN> 63.04350 124.90536 0.00000 28.23174 31.78454 DYNA EXTERN> -144.95247 -483.16282 0.00000 -270.34510 0.00000 DYNA PRESS> 0.00000 20.86275 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 -407.46745 242.84312 -650.31057 294.11364 DYNA PROP> 19.62991 -405.09646 249.03906 2.37099 408.99747 DYNA INTERN> 73.93586 124.26185 0.00000 35.64924 40.25215 DYNA EXTERN> -166.02369 -486.21026 0.00000 -272.17571 0.00000 DYNA PRESS> 0.00000 -272.66498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46745 242.84312 -650.31057 294.11364 DYNA PROP> 19.62991 -405.03263 249.03906 2.43483 408.99747 DYNA INTERN> 73.93586 124.26185 0.00000 35.64924 40.25215 DYNA EXTERN> -166.02369 -486.21026 0.00000 -272.17571 0.00000 DYNA PRESS> 0.00000 -272.66498 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 -407.81668 244.27808 -652.09477 295.85156 DYNA PROP> 19.19408 -405.04695 250.11495 2.76974 500.89380 DYNA INTERN> 84.68458 109.94319 0.00000 27.50452 37.08008 DYNA EXTERN> -145.71649 -496.80799 0.00000 -268.78264 0.00000 DYNA PRESS> 0.00000 -333.92920 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 -406.38494 237.63304 -644.01798 287.80357 DYNA PROP> 21.15689 -405.09704 244.71510 1.28790 42.86421 DYNA INTERN> 81.32307 108.98024 0.00000 27.70998 42.82133 DYNA EXTERN> -140.91974 -498.05787 0.00000 -265.87498 0.00000 DYNA PRESS> 0.00000 -28.57614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.38494 237.63304 -644.01798 287.80357 DYNA PROP> 21.15689 -404.56958 244.71510 1.81536 42.86421 DYNA INTERN> 81.32307 108.98024 0.00000 27.70998 42.82133 DYNA EXTERN> -140.91974 -498.05787 0.00000 -265.87498 0.00000 DYNA PRESS> 0.00000 -28.57614 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 -407.23136 241.12579 -648.35714 292.03373 DYNA PROP> 20.09990 -404.98686 247.49263 2.24450 188.09306 DYNA INTERN> 79.24216 126.47016 0.00000 34.53172 35.07703 DYNA EXTERN> -161.54764 -495.63549 0.00000 -266.49508 0.00000 DYNA PRESS> 0.00000 -125.39538 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 -406.95496 247.77822 -654.73318 300.09066 DYNA PROP> 20.71088 -404.97103 254.36840 1.98393 577.27914 DYNA INTERN> 78.96395 120.39914 0.00000 29.88995 44.05677 DYNA EXTERN> -172.73827 -489.24340 0.00000 -266.06131 0.00000 DYNA PRESS> 0.00000 -384.85276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.32260 244.16045 -651.48305 295.70909 AVER PROP> 20.31007 -405.17712 250.59897 2.14548 243.94875 AVER INTERN> 77.36737 112.96174 0.00000 33.50333 37.00898 AVER EXTERN> -156.41787 -484.57065 0.00000 -271.33595 0.00000 AVER PRESS> 0.00000 -162.63250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 956.00000 0.42719 8.61379 8.85584 10.43239 FLUC PROP> 0.68345 0.14661 8.36092 0.43328 278.80053 FLUC INTERN> 6.38451 6.94142 0.00000 4.59773 4.38637 FLUC EXTERN> 6.44982 7.74737 0.00000 3.61834 0.00000 FLUC PRESS> 0.00000 185.86702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.66608541E-04 4.66608541E-04 E AT STEP 0 : -405.41066 -405.41066 CORR. COEFFICIENT : 0.91872821 0.91872821 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.95496 247.77822 -654.73318 300.09066 DYNA PROP> 20.71088 -404.29162 254.36840 2.66334 577.27914 DYNA INTERN> 78.96395 120.39914 0.00000 29.88995 44.05677 DYNA EXTERN> -172.73827 -489.24340 0.00000 -266.06131 0.00000 DYNA PRESS> 0.00000 -384.85276 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 -407.67072 251.23444 -658.90516 304.27658 DYNA PROP> 19.84185 -404.96398 257.05115 2.70675 318.52390 DYNA INTERN> 89.72391 103.39707 0.00000 23.20737 36.79437 DYNA EXTERN> -154.62230 -489.22903 0.00000 -268.17654 0.00000 DYNA PRESS> 0.00000 -212.34927 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 -406.83465 239.19163 -646.02627 289.69122 DYNA PROP> 20.67150 -405.18158 246.07267 1.65307 -91.27285 DYNA INTERN> 82.21470 112.40310 0.00000 33.05082 30.37130 DYNA EXTERN> -151.16214 -480.42546 0.00000 -272.47860 0.00000 DYNA PRESS> 0.00000 60.84857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.83465 239.19163 -646.02627 289.69122 DYNA PROP> 20.67150 -404.19311 246.07267 2.64154 -91.27285 DYNA INTERN> 82.21470 112.40310 0.00000 33.05082 30.37130 DYNA EXTERN> -151.16214 -480.42546 0.00000 -272.47860 0.00000 DYNA PRESS> 0.00000 60.84857 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 -407.26966 242.94640 -650.21606 294.23872 DYNA PROP> 20.47696 -405.19175 249.41409 2.07790 315.03740 DYNA INTERN> 78.53921 118.94967 0.00000 38.58475 30.81863 DYNA EXTERN> -160.55846 -482.59156 0.00000 -273.95830 0.00000 DYNA PRESS> 0.00000 -210.02494 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 -407.19774 242.85559 -650.05333 294.12874 DYNA PROP> 20.20849 -405.24901 249.34183 1.94874 356.24431 DYNA INTERN> 69.82096 116.55318 0.00000 33.43503 46.79692 DYNA EXTERN> -155.21261 -489.46087 0.00000 -271.98593 0.00000 DYNA PRESS> 0.00000 -237.49621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.19774 242.85559 -650.05333 294.12874 DYNA PROP> 20.20849 -406.21482 249.34183 0.98292 356.24431 DYNA INTERN> 69.82096 116.55318 0.00000 33.43503 46.79692 DYNA EXTERN> -155.21261 -489.46087 0.00000 -271.98593 0.00000 DYNA PRESS> 0.00000 -237.49621 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 -406.99253 242.75312 -649.74566 294.00464 DYNA PROP> 20.80550 -405.27309 249.39933 1.71944 16.78193 DYNA INTERN> 76.20849 108.61246 0.00000 36.89205 42.99047 DYNA EXTERN> -149.02180 -493.20303 0.00000 -272.22430 0.00000 DYNA PRESS> 0.00000 -11.18795 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 -407.15818 239.84131 -646.99949 290.47807 DYNA PROP> 21.10362 -405.21280 246.44434 1.94538 -71.95353 DYNA INTERN> 81.89744 104.37778 0.00000 40.56509 39.18575 DYNA EXTERN> -146.45604 -492.21176 0.00000 -274.35775 0.00000 DYNA PRESS> 0.00000 47.96902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.15818 239.84131 -646.99949 290.47807 DYNA PROP> 21.10362 -404.71547 246.44434 2.44271 -71.95353 DYNA INTERN> 81.89744 104.37778 0.00000 40.56509 39.18575 DYNA EXTERN> -146.45604 -492.21176 0.00000 -274.35775 0.00000 DYNA PRESS> 0.00000 47.96902 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 -407.22876 233.88473 -641.11349 283.26390 DYNA PROP> 21.02182 -405.15210 240.41330 2.07667 -39.14522 DYNA INTERN> 81.99506 108.63993 0.00000 37.17095 36.45337 DYNA EXTERN> -159.85399 -474.36873 0.00000 -271.15007 0.00000 DYNA PRESS> 0.00000 26.09681 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 -407.40249 249.84418 -657.24667 302.59281 DYNA PROP> 20.31865 -404.94861 256.12454 2.45388 -244.59765 DYNA INTERN> 66.18383 112.30044 0.00000 36.99047 35.05455 DYNA EXTERN> -148.06040 -494.18813 0.00000 -265.52743 0.00000 DYNA PRESS> 0.00000 163.06510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.40249 249.84418 -657.24667 302.59281 DYNA PROP> 20.31865 -407.13165 256.12454 0.27084 -244.59765 DYNA INTERN> 66.18383 112.30044 0.00000 36.99047 35.05455 DYNA EXTERN> -148.06040 -494.18813 0.00000 -265.52743 0.00000 DYNA PRESS> 0.00000 163.06510 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 -406.53564 242.80548 -649.34111 294.06805 DYNA PROP> 21.57117 -404.92501 249.86525 1.61063 433.73033 DYNA INTERN> 87.54460 111.37221 0.00000 38.44296 35.15144 DYNA EXTERN> -157.93429 -496.84001 0.00000 -267.07802 0.00000 DYNA PRESS> 0.00000 -289.15355 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 -407.54566 242.51682 -650.06248 293.71845 DYNA PROP> 19.81698 -404.89540 248.52753 2.65026 220.82401 DYNA INTERN> 72.74161 119.33431 0.00000 35.33633 34.94764 DYNA EXTERN> -156.93121 -490.01967 0.00000 -265.47150 0.00000 DYNA PRESS> 0.00000 -147.21601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.24885 244.41048 -651.65934 296.01191 AVER PROP> 20.43254 -405.09836 250.86298 2.15049 261.32293 AVER INTERN> 78.43173 111.60991 0.00000 35.32930 37.75512 AVER EXTERN> -156.13083 -488.12826 0.00000 -270.52631 0.00000 AVER PRESS> 0.00000 -174.21529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 958.00000 0.38748 8.69727 8.91282 10.53349 FLUC PROP> 0.69550 0.13364 8.47889 0.40492 252.00706 FLUC INTERN> 6.34558 7.04399 0.00000 4.29368 4.54097 FLUC EXTERN> 7.10909 5.83865 0.00000 3.12780 0.00000 FLUC PRESS> 0.00000 168.00471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.17156946E-05 6.17156946E-05 E AT STEP 0 : -405.12925 -405.12925 CORR. COEFFICIENT : 0.13331014 0.13331014 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54566 242.51682 -650.06248 293.71845 DYNA PROP> 19.81698 -407.25732 248.52753 0.28834 220.82401 DYNA INTERN> 72.74161 119.33431 0.00000 35.33633 34.94764 DYNA EXTERN> -156.93121 -490.01967 0.00000 -265.47150 0.00000 DYNA PRESS> 0.00000 -147.21601 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 -406.50551 251.52643 -658.03194 304.63022 DYNA PROP> 21.60764 -404.89715 258.60991 1.60835 208.52736 DYNA INTERN> 92.93384 109.76435 0.00000 31.02344 32.71358 DYNA EXTERN> -162.69375 -495.95086 0.00000 -265.82253 0.00000 DYNA PRESS> 0.00000 -139.01824 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 -407.07471 244.89382 -651.96853 296.59730 DYNA PROP> 20.98167 -404.89963 251.45056 2.17507 101.23949 DYNA INTERN> 77.78966 111.72521 0.00000 42.02518 34.03575 DYNA EXTERN> -160.45307 -487.50779 0.00000 -269.58346 0.00000 DYNA PRESS> 0.00000 -67.49299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07471 244.89382 -651.96853 296.59730 DYNA PROP> 20.98167 -405.82892 251.45056 1.24578 101.23949 DYNA INTERN> 77.78966 111.72521 0.00000 42.02518 34.03575 DYNA EXTERN> -160.45307 -487.50779 0.00000 -269.58346 0.00000 DYNA PRESS> 0.00000 -67.49299 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 -407.37322 255.00822 -662.38144 308.84711 DYNA PROP> 20.47185 -404.98763 261.46225 2.38559 335.38238 DYNA INTERN> 74.61660 108.06776 0.00000 38.29171 40.82569 DYNA EXTERN> -163.89053 -486.59238 0.00000 -273.70030 0.00000 DYNA PRESS> 0.00000 -223.58825 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 -406.94486 241.65564 -648.60050 292.67545 DYNA PROP> 21.78955 -405.05947 248.80931 1.88539 88.74857 DYNA INTERN> 83.03137 114.56157 0.00000 39.86196 33.61033 DYNA EXTERN> -150.16297 -500.02339 0.00000 -269.47935 0.00000 DYNA PRESS> 0.00000 -59.16571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94486 241.65564 -648.60050 292.67545 DYNA PROP> 21.78955 -404.10493 248.80931 2.83993 88.74857 DYNA INTERN> 83.03137 114.56157 0.00000 39.86196 33.61033 DYNA EXTERN> -150.16297 -500.02339 0.00000 -269.47935 0.00000 DYNA PRESS> 0.00000 -59.16571 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 -407.99261 263.91957 -671.91218 319.63988 DYNA PROP> 20.40744 -405.10554 270.12578 2.88707 554.86470 DYNA INTERN> 74.66338 96.64554 0.00000 40.79370 40.19856 DYNA EXTERN> -153.02694 -498.61979 0.00000 -272.56664 0.00000 DYNA PRESS> 0.00000 -369.90980 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 -407.05566 236.98400 -644.03966 287.01751 DYNA PROP> 21.64455 -405.07107 244.07018 1.98459 -315.69504 DYNA INTERN> 81.43196 109.45609 0.00000 28.81021 39.70728 DYNA EXTERN> -147.24908 -488.85753 0.00000 -267.33860 0.00000 DYNA PRESS> 0.00000 210.46336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05566 236.98400 -644.03966 287.01751 DYNA PROP> 21.64455 -404.09481 244.07018 2.96085 -315.69504 DYNA INTERN> 81.43196 109.45609 0.00000 28.81021 39.70728 DYNA EXTERN> -147.24908 -488.85753 0.00000 -267.33860 0.00000 DYNA PRESS> 0.00000 210.46336 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 -407.22735 243.36350 -650.59085 294.74389 DYNA PROP> 21.60620 -404.89519 250.36135 2.33216 794.68171 DYNA INTERN> 85.62702 108.82951 0.00000 38.76296 35.44451 DYNA EXTERN> -162.12114 -490.33823 0.00000 -266.79548 0.00000 DYNA PRESS> 0.00000 -529.78780 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 -407.24796 240.59091 -647.83887 291.38593 DYNA PROP> 21.28127 -404.92876 247.61798 2.31920 552.30705 DYNA INTERN> 89.37742 104.84380 0.00000 38.92816 33.55368 DYNA EXTERN> -160.69096 -484.48962 0.00000 -269.36136 0.00000 DYNA PRESS> 0.00000 -368.20470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24796 240.59091 -647.83887 291.38593 DYNA PROP> 21.28127 -407.75931 247.61798 -0.51135 552.30705 DYNA INTERN> 89.37742 104.84380 0.00000 38.92816 33.55368 DYNA EXTERN> -160.69096 -484.48962 0.00000 -269.36136 0.00000 DYNA PRESS> 0.00000 -368.20470 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 -407.07564 243.10756 -650.18320 294.43391 DYNA PROP> 21.27470 -404.97937 250.23331 2.09626 711.19405 DYNA INTERN> 86.99704 117.67938 0.00000 44.64351 29.31687 DYNA EXTERN> -161.24204 -494.65387 0.00000 -272.92410 0.00000 DYNA PRESS> 0.00000 -474.12937 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 -406.92617 234.06168 -640.98785 283.47821 DYNA PROP> 22.12391 -405.05515 241.55410 1.87102 59.40518 DYNA INTERN> 93.87483 104.70228 0.00000 39.00606 33.99312 DYNA EXTERN> -148.47538 -495.94068 0.00000 -268.14808 0.00000 DYNA PRESS> 0.00000 -39.60345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.22400 246.17264 -653.39664 298.14610 AVER PROP> 21.08942 -404.96704 252.94700 2.25696 252.43067 AVER INTERN> 82.04557 110.60337 0.00000 36.11733 35.13733 AVER EXTERN> -156.67537 -491.23042 0.00000 -269.39445 0.00000 AVER PRESS> 0.00000 -168.28712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 960.00000 0.37383 8.69748 8.90933 10.53375 FLUC PROP> 0.66612 0.09494 8.46311 0.39306 250.54697 FLUC INTERN> 6.63941 7.37101 0.00000 4.72464 4.48458 FLUC EXTERN> 6.89559 5.32279 0.00000 2.49895 0.00000 FLUC PRESS> 0.00000 167.03132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.69780991E-05 -5.69780991E-05 E AT STEP 0 : -404.93852 -404.93852 CORR. COEFFICIENT : -0.17324251 -0.17324251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92617 234.06168 -640.98785 283.47821 DYNA PROP> 22.12391 -407.52227 241.55410 -0.59610 59.40518 DYNA INTERN> 93.87483 104.70228 0.00000 39.00606 33.99312 DYNA EXTERN> -148.47538 -495.94068 0.00000 -268.14808 0.00000 DYNA PRESS> 0.00000 -39.60345 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 -407.65504 255.78387 -663.43891 309.78652 DYNA PROP> 21.10535 -405.08720 262.60417 2.56784 -653.27140 DYNA INTERN> 74.49145 105.01650 0.00000 35.23788 31.28384 DYNA EXTERN> -144.73342 -498.70501 0.00000 -266.03015 0.00000 DYNA PRESS> 0.00000 435.51426 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 -406.99937 242.93368 -649.93306 294.22332 DYNA PROP> 21.89520 -404.99395 250.20881 2.00543 -178.35936 DYNA INTERN> 79.49395 112.60765 0.00000 33.03946 40.91088 DYNA EXTERN> -154.26195 -494.77217 0.00000 -266.95087 0.00000 DYNA PRESS> 0.00000 118.90624 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> 480200 960.40000 -406.99937 242.93368 -649.93306 294.22332 DYNA PROP> 21.89520 -406.65410 250.20881 0.34527 -178.35936 DYNA INTERN> 79.49395 112.60765 0.00000 33.03946 40.91088 DYNA EXTERN> -154.26195 -494.77217 0.00000 -266.95087 0.00000 DYNA PRESS> 0.00000 118.90624 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 -407.06721 233.15841 -640.22563 282.38424 DYNA PROP> 21.99733 -405.01195 240.41328 2.05526 484.93628 DYNA INTERN> 88.33332 115.64872 0.00000 39.61175 31.83000 DYNA EXTERN> -159.08103 -485.71929 0.00000 -270.84910 0.00000 DYNA PRESS> 0.00000 -323.29085 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 -407.40397 251.58008 -658.98404 304.69520 DYNA PROP> 21.39783 -404.97836 258.64607 2.42561 480.16523 DYNA INTERN> 87.35354 115.41270 0.00000 30.53273 34.42890 DYNA EXTERN> -162.55529 -491.52226 0.00000 -272.63436 0.00000 DYNA PRESS> 0.00000 -320.11015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.40397 251.58008 -658.98404 304.69520 DYNA PROP> 21.39783 -405.78735 258.64607 1.61661 480.16523 DYNA INTERN> 87.35354 115.41270 0.00000 30.53273 34.42890 DYNA EXTERN> -162.55529 -491.52226 0.00000 -272.63436 0.00000 DYNA PRESS> 0.00000 -320.11015 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 -407.42850 234.07052 -641.49902 283.48892 DYNA PROP> 20.97781 -404.86591 240.78669 2.56259 432.02806 DYNA INTERN> 83.36586 108.53674 0.00000 38.39850 35.64988 DYNA EXTERN> -151.58537 -481.98879 0.00000 -273.87585 0.00000 DYNA PRESS> 0.00000 -288.01871 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 -407.83348 256.10301 -663.93649 310.17304 DYNA PROP> 19.85919 -404.83395 262.26030 2.99952 158.86596 DYNA INTERN> 75.46499 104.45813 0.00000 33.20089 33.13634 DYNA EXTERN> -150.46932 -489.90011 0.00000 -269.82739 0.00000 DYNA PRESS> 0.00000 -105.91064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.83348 256.10301 -663.93649 310.17304 DYNA PROP> 19.85919 -405.86296 262.26030 1.97052 158.86596 DYNA INTERN> 75.46499 104.45813 0.00000 33.20089 33.13634 DYNA EXTERN> -150.46932 -489.90011 0.00000 -269.82739 0.00000 DYNA PRESS> 0.00000 -105.91064 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 -406.74128 232.81209 -639.55337 281.96480 DYNA PROP> 21.81392 -404.84865 239.99996 1.89263 92.66710 DYNA INTERN> 83.73470 124.69535 0.00000 33.18572 35.79612 DYNA EXTERN> -158.96853 -486.74864 0.00000 -271.24810 0.00000 DYNA PRESS> 0.00000 -61.77806 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 -406.87889 235.52770 -642.40659 285.25374 DYNA PROP> 21.82132 -404.85846 242.91463 2.02044 297.09679 DYNA INTERN> 84.23347 97.81825 0.00000 31.72701 45.13423 DYNA EXTERN> -142.17394 -487.20654 0.00000 -271.93907 0.00000 DYNA PRESS> 0.00000 -198.06453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87889 235.52770 -642.40659 285.25374 DYNA PROP> 21.82132 -405.95880 242.91463 0.92009 297.09679 DYNA INTERN> 84.23347 97.81825 0.00000 31.72701 45.13423 DYNA EXTERN> -142.17394 -487.20654 0.00000 -271.93907 0.00000 DYNA PRESS> 0.00000 -198.06453 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 -406.25978 236.32619 -642.58597 286.22081 DYNA PROP> 22.55778 -404.89211 244.20130 1.36767 -34.98733 DYNA INTERN> 85.10997 106.47979 0.00000 35.69927 34.47952 DYNA EXTERN> -152.37355 -478.90653 0.00000 -273.07445 0.00000 DYNA PRESS> 0.00000 23.32489 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 -407.21014 252.89492 -660.10506 306.28763 DYNA PROP> 21.76357 -405.01576 260.05650 2.19438 685.49228 DYNA INTERN> 88.02345 108.95137 0.00000 34.55702 27.38814 DYNA EXTERN> -157.40938 -490.72285 0.00000 -270.89282 0.00000 DYNA PRESS> 0.00000 -456.99485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.25269 243.77213 -651.02482 295.23879 AVER PROP> 21.41758 -404.92410 250.75572 2.32859 258.87777 AVER INTERN> 83.94450 108.44491 0.00000 35.08532 34.87026 AVER EXTERN> -155.52299 -486.80002 0.00000 -271.04681 0.00000 AVER PRESS> 0.00000 -172.58518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 962.00000 0.43340 9.25105 9.54995 11.20418 FLUC PROP> 0.72926 0.09744 8.99061 0.45926 271.04115 FLUC INTERN> 6.65167 7.41794 0.00000 4.18351 4.05563 FLUC EXTERN> 6.79701 7.53185 0.00000 2.36588 0.00000 FLUC PRESS> 0.00000 180.69410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10844353E-04 2.10844353E-04 E AT STEP 0 : -405.02963 -405.02963 CORR. COEFFICIENT : 0.62466798 0.62466798 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21014 252.89492 -660.10506 306.28763 DYNA PROP> 21.76357 -406.35290 260.05650 0.85724 685.49228 DYNA INTERN> 88.02345 108.95137 0.00000 34.55702 27.38814 DYNA EXTERN> -157.40938 -490.72285 0.00000 -270.89282 0.00000 DYNA PRESS> 0.00000 -456.99485 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 -406.76927 231.66298 -638.43225 280.57308 DYNA PROP> 21.84265 -405.00813 239.13653 1.76114 167.94887 DYNA INTERN> 90.11277 108.18971 0.00000 38.88064 36.51687 DYNA EXTERN> -140.29798 -504.92289 0.00000 -266.91136 0.00000 DYNA PRESS> 0.00000 -111.96591 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 -406.19906 225.22362 -631.42268 272.77420 DYNA PROP> 22.23255 -404.87673 232.82650 1.32233 167.48572 DYNA INTERN> 101.15843 117.34230 0.00000 35.38251 35.04746 DYNA EXTERN> -155.89469 -496.69465 0.00000 -267.76403 0.00000 DYNA PRESS> 0.00000 -111.65714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19906 225.22362 -631.42268 272.77420 DYNA PROP> 22.23255 -403.32726 232.82650 2.87179 167.48572 DYNA INTERN> 101.15843 117.34230 0.00000 35.38251 35.04746 DYNA EXTERN> -155.89469 -496.69465 0.00000 -267.76403 0.00000 DYNA PRESS> 0.00000 -111.65714 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 -407.18636 248.01367 -655.20002 300.37583 DYNA PROP> 20.54145 -404.80444 254.49902 2.38192 591.06484 DYNA INTERN> 82.22438 100.77527 0.00000 42.34345 41.40745 DYNA EXTERN> -160.64233 -493.34444 0.00000 -267.96382 0.00000 DYNA PRESS> 0.00000 -394.04323 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 -406.49321 241.90848 -648.40169 292.98167 DYNA PROP> 21.47521 -404.66816 249.11674 1.82504 784.27343 DYNA INTERN> 89.19546 112.92615 0.00000 32.79609 40.44665 DYNA EXTERN> -163.91810 -491.00301 0.00000 -268.84493 0.00000 DYNA PRESS> 0.00000 -522.84895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.49321 241.90848 -648.40169 292.98167 DYNA PROP> 21.47521 -401.47016 249.11674 5.02304 784.27343 DYNA INTERN> 89.19546 112.92615 0.00000 32.79609 40.44665 DYNA EXTERN> -163.91810 -491.00301 0.00000 -268.84493 0.00000 DYNA PRESS> 0.00000 -522.84895 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 -407.12376 245.14703 -652.27079 296.90397 DYNA PROP> 21.31405 -404.66168 251.92916 2.46207 644.36617 DYNA INTERN> 97.47970 109.60121 0.00000 31.54381 26.96900 DYNA EXTERN> -161.90474 -488.08400 0.00000 -267.87577 0.00000 DYNA PRESS> 0.00000 -429.57745 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 -407.01785 261.11567 -668.13352 316.24400 DYNA PROP> 21.59653 -404.75773 268.13280 2.26012 118.58059 DYNA INTERN> 83.36863 96.68635 0.00000 40.23752 36.53649 DYNA EXTERN> -161.36146 -497.15477 0.00000 -266.44628 0.00000 DYNA PRESS> 0.00000 -79.05373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.01785 261.11567 -668.13352 316.24400 DYNA PROP> 21.59653 -402.23026 268.13280 4.78759 118.58059 DYNA INTERN> 83.36863 96.68635 0.00000 40.23752 36.53649 DYNA EXTERN> -161.36146 -497.15477 0.00000 -266.44628 0.00000 DYNA PRESS> 0.00000 -79.05373 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 -406.85824 235.71146 -642.56970 285.47630 DYNA PROP> 22.60055 -404.97200 243.19696 1.88624 374.10762 DYNA INTERN> 95.30737 118.64990 0.00000 30.27332 35.08492 DYNA EXTERN> -160.75696 -490.03995 0.00000 -271.08831 0.00000 DYNA PRESS> 0.00000 -249.40508 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 -407.28990 234.18532 -641.47522 283.62795 DYNA PROP> 22.01679 -404.88369 241.29818 2.40621 379.66118 DYNA INTERN> 99.99798 96.92684 0.00000 38.36060 40.24031 DYNA EXTERN> -151.17977 -495.97272 0.00000 -269.84847 0.00000 DYNA PRESS> 0.00000 -253.10745 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> 481800 963.60000 -407.28990 234.18532 -641.47522 283.62795 DYNA PROP> 22.01679 -404.90247 241.29818 2.38743 379.66118 DYNA INTERN> 99.99798 96.92684 0.00000 38.36060 40.24031 DYNA EXTERN> -151.17977 -495.97272 0.00000 -269.84847 0.00000 DYNA PRESS> 0.00000 -253.10745 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 -407.46871 247.80487 -655.27358 300.12295 DYNA PROP> 21.13423 -404.77804 254.54250 2.69067 212.52392 DYNA INTERN> 86.77763 99.53756 0.00000 31.13884 41.93772 DYNA EXTERN> -160.06585 -484.75944 0.00000 -269.84004 0.00000 DYNA PRESS> 0.00000 -141.68262 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 -406.75513 237.74652 -644.50165 287.94101 DYNA PROP> 21.76497 -404.63109 244.90900 2.12404 439.83411 DYNA INTERN> 88.25973 114.92780 0.00000 34.56432 39.45110 DYNA EXTERN> -168.00808 -487.85053 0.00000 -265.84599 0.00000 DYNA PRESS> 0.00000 -293.22274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.12213 245.61257 -652.73470 297.46779 AVER PROP> 21.46053 -404.80885 252.55155 2.31329 236.25461 AVER INTERN> 86.40881 108.81007 0.00000 35.32845 35.04119 AVER EXTERN> -158.12323 -491.87782 0.00000 -268.32218 0.00000 AVER PRESS> 0.00000 -157.50307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 964.00000 0.37272 8.79018 8.99693 10.64602 FLUC PROP> 0.66587 0.11623 8.54611 0.37624 262.31878 FLUC INTERN> 7.01059 6.92162 0.00000 3.98327 4.04958 FLUC EXTERN> 6.45256 6.02786 0.00000 1.37718 0.00000 FLUC PRESS> 0.00000 174.87919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.58635126E-05 9.58635126E-05 E AT STEP 0 : -404.85683 -404.85683 CORR. COEFFICIENT : 0.23809566 0.23809566 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.75513 237.74652 -644.50165 287.94101 DYNA PROP> 21.76497 -404.56450 244.90900 2.19063 439.83411 DYNA INTERN> 88.25973 114.92780 0.00000 34.56432 39.45110 DYNA EXTERN> -168.00808 -487.85053 0.00000 -265.84599 0.00000 DYNA PRESS> 0.00000 -293.22274 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 -407.62251 260.39430 -668.01681 315.37033 DYNA PROP> 20.73816 -404.72216 267.05693 2.90036 213.91335 DYNA INTERN> 75.88691 103.69518 0.00000 33.11736 37.38481 DYNA EXTERN> -163.55413 -484.00255 0.00000 -270.54439 0.00000 DYNA PRESS> 0.00000 -142.60890 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 -407.34214 246.07792 -653.42006 298.03139 DYNA PROP> 21.94559 -404.83765 253.21738 2.50449 585.77583 DYNA INTERN> 95.60614 102.58911 0.00000 36.83647 29.78100 DYNA EXTERN> -157.60010 -490.01589 0.00000 -270.61678 0.00000 DYNA PRESS> 0.00000 -390.51722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.34214 246.07792 -653.42006 298.03139 DYNA PROP> 21.94559 -406.43745 253.21738 0.90469 585.77583 DYNA INTERN> 95.60614 102.58911 0.00000 36.83647 29.78100 DYNA EXTERN> -157.60010 -490.01589 0.00000 -270.61678 0.00000 DYNA PRESS> 0.00000 -390.51722 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 -407.45477 243.39312 -650.84789 294.77976 DYNA PROP> 21.55622 -405.13009 250.67456 2.32468 212.19107 DYNA INTERN> 87.19727 117.85965 0.00000 35.36540 27.13799 DYNA EXTERN> -161.53417 -484.79811 0.00000 -272.07592 0.00000 DYNA PRESS> 0.00000 -141.46071 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 -407.96758 258.38705 -666.35463 312.93930 DYNA PROP> 21.35008 -405.16062 265.41709 2.80696 358.63300 DYNA INTERN> 76.60333 110.94487 0.00000 31.94892 39.95650 DYNA EXTERN> -167.20114 -486.34571 0.00000 -272.26141 0.00000 DYNA PRESS> 0.00000 -239.08867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.96758 258.38705 -666.35463 312.93930 DYNA PROP> 21.35008 -403.80145 265.41709 4.16613 358.63300 DYNA INTERN> 76.60333 110.94487 0.00000 31.94892 39.95650 DYNA EXTERN> -167.20114 -486.34571 0.00000 -272.26141 0.00000 DYNA PRESS> 0.00000 -239.08867 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 -406.57693 236.77808 -643.35501 286.76811 DYNA PROP> 23.18737 -405.07103 244.82662 1.50590 100.08945 DYNA INTERN> 103.39093 105.24290 0.00000 35.87981 31.85903 DYNA EXTERN> -152.84972 -500.29240 0.00000 -266.58555 0.00000 DYNA PRESS> 0.00000 -66.72630 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 -407.79423 249.57738 -657.37161 302.26968 DYNA PROP> 21.27906 -404.88697 256.28581 2.90726 -173.00781 DYNA INTERN> 76.11091 111.96547 0.00000 33.23394 38.66226 DYNA EXTERN> -155.10833 -495.29813 0.00000 -266.93773 0.00000 DYNA PRESS> 0.00000 115.33854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.79423 249.57738 -657.37161 302.26968 DYNA PROP> 21.27906 -408.64308 256.28581 -0.84885 -173.00781 DYNA INTERN> 76.11091 111.96547 0.00000 33.23394 38.66226 DYNA EXTERN> -155.10833 -495.29813 0.00000 -266.93773 0.00000 DYNA PRESS> 0.00000 115.33854 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 -407.41549 255.11764 -662.53314 308.97963 DYNA PROP> 20.95542 -404.59483 261.73042 2.82067 -73.20491 DYNA INTERN> 89.09188 89.74865 0.00000 33.14571 30.83291 DYNA EXTERN> -154.91827 -488.33959 0.00000 -262.09442 0.00000 DYNA PRESS> 0.00000 48.80328 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 -406.75446 243.01311 -649.76757 294.31951 DYNA PROP> 21.49461 -404.79591 250.19991 1.95856 45.32938 DYNA INTERN> 85.42265 113.25073 0.00000 39.64667 36.41605 DYNA EXTERN> -169.82342 -485.37842 0.00000 -269.30183 0.00000 DYNA PRESS> 0.00000 -30.21959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.75446 243.01311 -649.76757 294.31951 DYNA PROP> 21.49461 -402.97828 250.19991 3.77618 45.32938 DYNA INTERN> 85.42265 113.25073 0.00000 39.64667 36.41605 DYNA EXTERN> -169.82342 -485.37842 0.00000 -269.30183 0.00000 DYNA PRESS> 0.00000 -30.21959 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 -406.99681 249.44297 -656.43978 302.10689 DYNA PROP> 21.55201 -404.76193 256.26566 2.23489 515.83714 DYNA INTERN> 87.15215 101.49910 0.00000 39.59359 34.23312 DYNA EXTERN> -156.64322 -490.47103 0.00000 -271.80348 0.00000 DYNA PRESS> 0.00000 -343.89143 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 -406.74410 238.87519 -645.61929 289.30798 DYNA PROP> 22.51132 -405.02937 246.14476 1.71473 725.55701 DYNA INTERN> 91.14313 107.31121 0.00000 39.53716 41.32095 DYNA EXTERN> -157.99396 -491.72350 0.00000 -275.21428 0.00000 DYNA PRESS> 0.00000 -483.70467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.22844 244.42497 -651.65341 296.02946 AVER PROP> 21.60731 -404.86180 251.52678 2.36663 254.19761 AVER INTERN> 86.89183 108.88668 0.00000 34.50932 35.05404 AVER EXTERN> -158.94078 -488.93562 0.00000 -269.11888 0.00000 AVER PRESS> 0.00000 -169.46507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 966.00000 0.47705 9.63841 9.92554 11.67333 FLUC PROP> 0.79563 0.16715 9.33104 0.47284 315.71690 FLUC INTERN> 7.57023 6.75757 0.00000 4.53687 4.17635 FLUC EXTERN> 6.93157 6.13898 0.00000 2.97106 0.00000 FLUC PRESS> 0.00000 210.47793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51784534E-04 1.51784534E-04 E AT STEP 0 : -404.93777 -404.93777 CORR. COEFFICIENT : 0.26213253 0.26213253 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74410 238.87519 -645.61929 289.30798 DYNA PROP> 22.51132 -406.30575 246.14476 0.43835 725.55701 DYNA INTERN> 91.14313 107.31121 0.00000 39.53716 41.32095 DYNA EXTERN> -157.99396 -491.72350 0.00000 -275.21428 0.00000 DYNA PRESS> 0.00000 -483.70467 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 -407.09091 244.21292 -651.30384 295.77264 DYNA PROP> 21.52237 -405.08495 251.14878 2.00596 337.15922 DYNA INTERN> 77.89659 123.97036 0.00000 32.86526 36.81445 DYNA EXTERN> -158.34259 -490.02720 0.00000 -274.48071 0.00000 DYNA PRESS> 0.00000 -224.77282 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 -407.07697 237.90550 -644.98247 288.13356 DYNA PROP> 21.13756 -404.97836 244.77040 2.09861 -129.62079 DYNA INTERN> 81.70506 99.19859 0.00000 41.76578 37.45360 DYNA EXTERN> -151.08456 -483.87019 0.00000 -270.15075 0.00000 DYNA PRESS> 0.00000 86.41386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07697 237.90550 -644.98247 288.13356 DYNA PROP> 21.13756 -405.75268 244.77040 1.32429 -129.62079 DYNA INTERN> 81.70506 99.19859 0.00000 41.76578 37.45360 DYNA EXTERN> -151.08456 -483.87019 0.00000 -270.15075 0.00000 DYNA PRESS> 0.00000 86.41386 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 -406.93423 242.07840 -649.01263 293.18747 DYNA PROP> 21.06423 -404.74506 248.78818 2.18916 -34.81042 DYNA INTERN> 79.72064 111.49237 0.00000 40.72330 34.76260 DYNA EXTERN> -159.76147 -487.68595 0.00000 -268.26411 0.00000 DYNA PRESS> 0.00000 23.20695 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 -406.76778 248.37150 -655.13928 300.80921 DYNA PROP> 21.30457 -404.79593 255.35374 1.97185 364.09811 DYNA INTERN> 87.06407 105.24116 0.00000 31.38205 38.65156 DYNA EXTERN> -156.81586 -497.97873 0.00000 -262.68352 0.00000 DYNA PRESS> 0.00000 -242.73207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76778 248.37150 -655.13928 300.80921 DYNA PROP> 21.30457 -404.09819 255.35374 2.66959 364.09811 DYNA INTERN> 87.06407 105.24116 0.00000 31.38205 38.65156 DYNA EXTERN> -156.81586 -497.97873 0.00000 -262.68352 0.00000 DYNA PRESS> 0.00000 -242.73207 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 -407.07452 254.11707 -661.19159 307.76782 DYNA PROP> 21.15420 -404.70068 260.85410 2.37384 69.43026 DYNA INTERN> 79.56342 120.90955 0.00000 33.60811 29.73546 DYNA EXTERN> -170.80583 -488.56148 0.00000 -265.64082 0.00000 DYNA PRESS> 0.00000 -46.28684 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 -406.91436 245.57851 -652.49287 297.42655 DYNA PROP> 21.39915 -404.78160 252.51716 2.13275 255.42825 DYNA INTERN> 74.48440 121.66733 0.00000 36.88355 31.27395 DYNA EXTERN> -165.67713 -481.44522 0.00000 -269.67974 0.00000 DYNA PRESS> 0.00000 -170.28550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.91436 245.57851 -652.49287 297.42655 DYNA PROP> 21.39915 -406.06826 252.51716 0.84610 255.42825 DYNA INTERN> 74.48440 121.66733 0.00000 36.88355 31.27395 DYNA EXTERN> -165.67713 -481.44522 0.00000 -269.67974 0.00000 DYNA PRESS> 0.00000 -170.28550 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 -407.34958 243.26782 -650.61740 294.62801 DYNA PROP> 21.07246 -404.89557 249.97250 2.45401 154.97059 DYNA INTERN> 84.50867 108.71741 0.00000 45.37639 34.44904 DYNA EXTERN> -156.18261 -496.01154 0.00000 -271.47476 0.00000 DYNA PRESS> 0.00000 -103.31373 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 -407.61564 247.41894 -655.03458 299.65553 DYNA PROP> 20.51865 -404.87078 253.91855 2.74486 401.43449 DYNA INTERN> 82.52456 120.02561 0.00000 41.74730 33.70380 DYNA EXTERN> -165.20788 -497.08556 0.00000 -270.74241 0.00000 DYNA PRESS> 0.00000 -267.62299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.61564 247.41894 -655.03458 299.65553 DYNA PROP> 20.51865 -404.61037 253.91855 3.00527 401.43449 DYNA INTERN> 82.52456 120.02561 0.00000 41.74730 33.70380 DYNA EXTERN> -165.20788 -497.08556 0.00000 -270.74241 0.00000 DYNA PRESS> 0.00000 -267.62299 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 -407.57219 249.09679 -656.66898 301.68762 DYNA PROP> 20.35546 -404.87740 255.50282 2.69479 236.18125 DYNA INTERN> 85.95727 107.51341 0.00000 37.72679 28.97118 DYNA EXTERN> -148.52268 -500.18503 0.00000 -268.12992 0.00000 DYNA PRESS> 0.00000 -157.45417 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 -406.21298 236.65012 -642.86309 286.61313 DYNA PROP> 22.58855 -404.67243 244.29456 1.54055 -50.63361 DYNA INTERN> 90.13327 115.74128 0.00000 35.13399 30.43100 DYNA EXTERN> -159.09087 -493.25217 0.00000 -261.95960 0.00000 DYNA PRESS> 0.00000 33.75574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.11494 244.33915 -651.45409 295.92552 AVER PROP> 21.04980 -404.84479 251.14528 2.27015 251.64872 AVER INTERN> 83.04811 110.28995 0.00000 37.52510 35.02579 AVER EXTERN> -156.30112 -492.10574 0.00000 -268.93618 0.00000 AVER PRESS> 0.00000 -167.76581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 968.00000 0.34598 8.30292 8.50736 10.05588 FLUC PROP> 0.60739 0.13262 8.09350 0.34772 237.12060 FLUC INTERN> 6.40385 6.89323 0.00000 4.86248 3.95138 FLUC EXTERN> 6.61329 7.25775 0.00000 3.83439 0.00000 FLUC PRESS> 0.00000 158.08040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37748789E-04 1.37748789E-04 E AT STEP 0 : -404.91373 -404.91373 CORR. COEFFICIENT : 0.29984653 0.29984653 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.21298 236.65012 -642.86309 286.61313 DYNA PROP> 22.58855 -400.42365 244.29456 5.78932 -50.63361 DYNA INTERN> 90.13327 115.74128 0.00000 35.13399 30.43100 DYNA EXTERN> -159.09087 -493.25217 0.00000 -261.95960 0.00000 DYNA PRESS> 0.00000 33.75574 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 -407.05124 247.71166 -654.76290 300.01005 DYNA PROP> 21.21713 -404.63100 254.68205 2.42024 269.07898 DYNA INTERN> 83.14142 115.55840 0.00000 29.59202 31.82371 DYNA EXTERN> -147.45232 -505.28565 0.00000 -262.14049 0.00000 DYNA PRESS> 0.00000 -179.38599 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 -407.38073 253.51472 -660.89546 307.03830 DYNA PROP> 20.87833 -404.71931 260.27682 2.66142 87.02370 DYNA INTERN> 80.52025 99.53740 0.00000 30.12427 38.66316 DYNA EXTERN> -151.82125 -491.34418 0.00000 -266.57509 0.00000 DYNA PRESS> 0.00000 -58.01580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.38073 253.51472 -660.89546 307.03830 DYNA PROP> 20.87833 -405.67510 260.27682 1.70563 87.02370 DYNA INTERN> 80.52025 99.53740 0.00000 30.12427 38.66316 DYNA EXTERN> -151.82125 -491.34418 0.00000 -266.57509 0.00000 DYNA PRESS> 0.00000 -58.01580 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 -407.48982 251.87262 -659.36244 305.04950 DYNA PROP> 19.97418 -404.65288 258.39643 2.83694 667.18939 DYNA INTERN> 73.95321 108.98919 0.00000 32.15070 36.49168 DYNA EXTERN> -158.86530 -482.99148 0.00000 -269.09044 0.00000 DYNA PRESS> 0.00000 -444.79292 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 -407.23564 239.17696 -646.41261 289.67346 DYNA PROP> 21.09599 -404.66307 245.97125 2.57257 510.96696 DYNA INTERN> 87.85730 98.14224 0.00000 34.99761 29.93936 DYNA EXTERN> -151.05531 -479.75217 0.00000 -266.54163 0.00000 DYNA PRESS> 0.00000 -340.64464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.23564 239.17696 -646.41261 289.67346 DYNA PROP> 21.09599 -404.73086 245.97125 2.50478 510.96696 DYNA INTERN> 87.85730 98.14224 0.00000 34.99761 29.93936 DYNA EXTERN> -151.05531 -479.75217 0.00000 -266.54163 0.00000 DYNA PRESS> 0.00000 -340.64464 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 -406.88185 243.25685 -650.13870 294.61472 DYNA PROP> 21.49727 -404.36192 250.25412 2.51993 226.17535 DYNA INTERN> 76.80393 107.27171 0.00000 31.36527 43.90766 DYNA EXTERN> -165.54819 -475.43102 0.00000 -268.50806 0.00000 DYNA PRESS> 0.00000 -150.78357 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 -407.51899 243.22679 -650.74578 294.57832 DYNA PROP> 21.17622 -404.48139 249.78463 3.03760 178.72008 DYNA INTERN> 81.28525 111.37032 0.00000 31.79626 31.60402 DYNA EXTERN> -154.91446 -482.86611 0.00000 -269.02107 0.00000 DYNA PRESS> 0.00000 -119.14672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.51899 243.22679 -650.74578 294.57832 DYNA PROP> 21.17622 -409.47297 249.78463 -1.95399 178.72008 DYNA INTERN> 81.28525 111.37032 0.00000 31.79626 31.60402 DYNA EXTERN> -154.91446 -482.86611 0.00000 -269.02107 0.00000 DYNA PRESS> 0.00000 -119.14672 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 -406.33823 233.46646 -639.80469 282.75732 DYNA PROP> 22.53683 -404.66988 241.28613 1.66835 253.58961 DYNA INTERN> 89.62572 111.80434 0.00000 28.14233 39.14953 DYNA EXTERN> -161.50323 -475.90821 0.00000 -271.11516 0.00000 DYNA PRESS> 0.00000 -169.05974 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 -406.53795 240.96856 -647.50651 291.84331 DYNA PROP> 22.10830 -404.49786 248.48207 2.04009 187.80780 DYNA INTERN> 92.97850 113.85296 0.00000 31.73161 29.80102 DYNA EXTERN> -161.14282 -486.63881 0.00000 -268.08897 0.00000 DYNA PRESS> 0.00000 -125.20520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53795 240.96856 -647.50651 291.84331 DYNA PROP> 22.10830 -404.02346 248.48207 2.51449 187.80780 DYNA INTERN> 92.97850 113.85296 0.00000 31.73161 29.80102 DYNA EXTERN> -161.14282 -486.63881 0.00000 -268.08897 0.00000 DYNA PRESS> 0.00000 -125.20520 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 -406.28846 230.02726 -636.31572 278.59202 DYNA PROP> 22.43853 -404.41815 237.61348 1.87032 -403.64367 DYNA INTERN> 83.15043 99.65594 0.00000 49.00068 34.91686 DYNA EXTERN> -151.21520 -495.11033 0.00000 -256.71411 0.00000 DYNA PRESS> 0.00000 269.09578 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 -406.47871 239.47686 -645.95557 290.03668 DYNA PROP> 22.08772 -404.39775 246.91157 2.08096 750.98856 DYNA INTERN> 99.80673 110.21904 0.00000 26.60191 28.43885 DYNA EXTERN> -159.33431 -491.08902 0.00000 -260.59877 0.00000 DYNA PRESS> 0.00000 -500.65904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.92077 244.51596 -651.43673 296.13966 AVER PROP> 21.45553 -404.56145 251.59663 2.35932 262.27375 AVER INTERN> 85.33292 107.25547 0.00000 32.71043 34.34759 AVER EXTERN> -158.80051 -486.30520 0.00000 -265.97743 0.00000 AVER PRESS> 0.00000 -174.84917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 970.00000 0.38614 8.36059 8.62347 10.12573 FLUC PROP> 0.66964 0.10676 8.11979 0.40982 256.01017 FLUC INTERN> 6.45510 7.33135 0.00000 3.92759 4.27062 FLUC EXTERN> 6.69137 8.39441 0.00000 3.98724 0.00000 FLUC PRESS> 0.00000 170.67345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49963407E-04 2.49963407E-04 E AT STEP 0 : -404.68656 -404.68656 CORR. COEFFICIENT : 0.67588388 0.67588388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47871 239.47686 -645.95557 290.03668 DYNA PROP> 22.08772 -403.95175 246.91157 2.52696 750.98856 DYNA INTERN> 99.80673 110.21904 0.00000 26.60191 28.43885 DYNA EXTERN> -159.33431 -491.08902 0.00000 -260.59877 0.00000 DYNA PRESS> 0.00000 -500.65904 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 -407.48096 240.00293 -647.48389 290.67381 DYNA PROP> 20.76569 -404.44269 246.49615 3.03827 281.85960 DYNA INTERN> 83.95801 113.32398 0.00000 33.13970 37.49365 DYNA EXTERN> -154.55170 -499.24944 0.00000 -261.59808 0.00000 DYNA PRESS> 0.00000 -187.90640 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 -407.00118 254.15287 -661.15406 307.81118 DYNA PROP> 20.85294 -404.60999 261.11542 2.39119 243.22989 DYNA INTERN> 83.07083 104.88048 0.00000 24.97247 31.49628 DYNA EXTERN> -162.60839 -476.46557 0.00000 -266.50016 0.00000 DYNA PRESS> 0.00000 -162.15326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.00118 254.15287 -661.15406 307.81118 DYNA PROP> 20.85294 -407.71111 261.11542 -0.70992 243.22989 DYNA INTERN> 83.07083 104.88048 0.00000 24.97247 31.49628 DYNA EXTERN> -162.60839 -476.46557 0.00000 -266.50016 0.00000 DYNA PRESS> 0.00000 -162.15326 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 -407.00668 246.54151 -653.54820 298.59286 DYNA PROP> 20.63922 -404.42496 253.26074 2.58172 52.43479 DYNA INTERN> 78.95536 111.29816 0.00000 30.00881 44.17104 DYNA EXTERN> -149.87003 -503.29230 0.00000 -264.81923 0.00000 DYNA PRESS> 0.00000 -34.95652 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 -407.53285 263.58755 -671.12041 319.23776 DYNA PROP> 20.11030 -404.44211 269.87398 3.09074 90.07706 DYNA INTERN> 70.49323 94.63434 0.00000 43.21274 36.16323 DYNA EXTERN> -166.20900 -482.00021 0.00000 -267.41475 0.00000 DYNA PRESS> 0.00000 -60.05137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.53285 263.58755 -671.12041 319.23776 DYNA PROP> 20.11030 -406.80106 269.87398 0.73179 90.07706 DYNA INTERN> 70.49323 94.63434 0.00000 43.21274 36.16323 DYNA EXTERN> -166.20900 -482.00021 0.00000 -267.41475 0.00000 DYNA PRESS> 0.00000 -60.05137 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 -406.76928 249.95234 -656.72162 302.72381 DYNA PROP> 21.24536 -404.47496 256.96959 2.29431 99.66806 DYNA INTERN> 90.53529 101.35744 0.00000 31.18106 34.25917 DYNA EXTERN> -153.39962 -494.35848 0.00000 -266.29648 0.00000 DYNA PRESS> 0.00000 -66.44537 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 -406.65145 236.11317 -642.76461 285.96282 DYNA PROP> 21.13528 -404.45764 243.41905 2.19381 -7.94676 DYNA INTERN> 82.54149 120.20043 0.00000 40.20786 32.70469 DYNA EXTERN> -155.04278 -498.18311 0.00000 -265.19321 0.00000 DYNA PRESS> 0.00000 5.29784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65145 236.11317 -642.76461 285.96282 DYNA PROP> 21.13528 -404.78918 243.41905 1.86226 -7.94676 DYNA INTERN> 82.54149 120.20043 0.00000 40.20786 32.70469 DYNA EXTERN> -155.04278 -498.18311 0.00000 -265.19321 0.00000 DYNA PRESS> 0.00000 5.29784 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 -406.91638 251.35287 -658.26926 304.42002 DYNA PROP> 21.20965 -404.46083 258.26624 2.45555 469.00928 DYNA INTERN> 83.18809 103.86778 0.00000 39.83195 32.82092 DYNA EXTERN> -161.92399 -491.40820 0.00000 -264.64581 0.00000 DYNA PRESS> 0.00000 -312.67286 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 -407.21848 251.35430 -658.57278 304.42175 DYNA PROP> 20.70009 -404.61437 257.99788 2.60411 730.24314 DYNA INTERN> 80.57955 105.09378 0.00000 38.16687 34.14143 DYNA EXTERN> -160.03688 -490.24651 0.00000 -266.27103 0.00000 DYNA PRESS> 0.00000 -486.82876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21848 251.35430 -658.57278 304.42175 DYNA PROP> 20.70009 -401.53637 257.99788 5.68211 730.24314 DYNA INTERN> 80.57955 105.09378 0.00000 38.16687 34.14143 DYNA EXTERN> -160.03688 -490.24651 0.00000 -266.27103 0.00000 DYNA PRESS> 0.00000 -486.82876 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 -406.75503 234.35201 -641.10705 283.82984 DYNA PROP> 21.46953 -404.66055 241.50487 2.09448 258.53087 DYNA INTERN> 83.35219 107.81492 0.00000 32.84099 40.44447 DYNA EXTERN> -154.13210 -488.79007 0.00000 -262.63745 0.00000 DYNA PRESS> 0.00000 -172.35392 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 -406.96578 253.59499 -660.56077 307.13550 DYNA PROP> 21.67735 -404.54797 260.53710 2.41782 382.79542 DYNA INTERN> 81.73325 99.81885 0.00000 37.02894 30.89941 DYNA EXTERN> -159.00428 -486.30264 0.00000 -264.73431 0.00000 DYNA PRESS> 0.00000 -255.19695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.87209 244.87912 -651.75121 296.57949 AVER PROP> 21.35768 -404.52849 251.91065 2.34360 244.76653 AVER INTERN> 84.11333 108.26766 0.00000 35.79225 33.46214 AVER EXTERN> -158.29464 -490.40840 0.00000 -264.68355 0.00000 AVER PRESS> 0.00000 -163.17769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 972.00000 0.41243 8.69240 8.96021 10.52759 FLUC PROP> 0.66841 0.09621 8.43101 0.44426 249.79960 FLUC INTERN> 6.14651 6.73512 0.00000 4.08825 3.84508 FLUC EXTERN> 6.63274 7.11490 0.00000 2.05591 0.00000 FLUC PRESS> 0.00000 166.53307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.64917058E-05 -9.64917058E-05 E AT STEP 0 : -404.48019 -404.48019 CORR. COEFFICIENT : -0.28951443 -0.28951443 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.96578 253.59499 -660.56077 307.13550 DYNA PROP> 21.67735 -406.30657 260.53710 0.65921 382.79542 DYNA INTERN> 81.73325 99.81885 0.00000 37.02894 30.89941 DYNA EXTERN> -159.00428 -486.30264 0.00000 -264.73431 0.00000 DYNA PRESS> 0.00000 -255.19695 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 -407.41413 263.62979 -671.04393 319.28892 DYNA PROP> 20.63380 -404.44286 270.20778 2.97127 275.84390 DYNA INTERN> 78.10231 104.77268 0.00000 26.66127 37.77514 DYNA EXTERN> -169.93342 -485.06893 0.00000 -263.35299 0.00000 DYNA PRESS> 0.00000 -183.89593 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 -406.58233 259.77158 -666.35391 314.61613 DYNA PROP> 21.28843 -404.21766 266.66208 2.36467 -201.55206 DYNA INTERN> 74.65225 93.43388 0.00000 34.23400 40.47802 DYNA EXTERN> -164.82944 -481.67995 0.00000 -262.64268 0.00000 DYNA PRESS> 0.00000 134.36804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99019 OLD TEMPERATURE - 314.6161 NEW TEMPERATURE - 308.4736 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0353410 VELOCITY : -1.07861756E-14 4.65975010E-15 -6.24292281E-03 ANGULAR MOMENTUM : 432.25702 -155.43687 6.89170850E-10 KINETIC ENERGY : 6.85391540E-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> 486200 972.40000 -411.89377 254.46013 -666.35391 308.18330 DYNA PROP> 21.28843 -409.59792 261.34882 2.29585 -202.21961 DYNA INTERN> 74.65225 93.43388 0.00000 34.23400 40.47802 DYNA EXTERN> -164.82944 -481.67995 0.00000 -262.64268 0.00000 DYNA PRESS> 0.00000 134.81308 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 -411.91710 249.12530 -661.04239 301.72215 DYNA PROP> 20.74469 -409.54342 255.81173 2.37368 267.34747 DYNA INTERN> 78.63206 103.23492 0.00000 29.35229 36.55240 DYNA EXTERN> -157.20399 -492.09380 0.00000 -259.51629 0.00000 DYNA PRESS> 0.00000 -178.23164 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 -412.24374 239.14513 -651.38887 289.63490 DYNA PROP> 20.42516 -409.76087 245.52797 2.48287 711.53793 DYNA INTERN> 79.63449 123.58703 0.00000 45.42456 30.72124 DYNA EXTERN> -174.34346 -491.46576 0.00000 -264.94698 0.00000 DYNA PRESS> 0.00000 -474.35862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.24374 239.14513 -651.38887 289.63490 DYNA PROP> 20.42516 -410.44752 245.52797 1.79623 711.53793 DYNA INTERN> 79.63449 123.58703 0.00000 45.42456 30.72124 DYNA EXTERN> -174.34346 -491.46576 0.00000 -264.94698 0.00000 DYNA PRESS> 0.00000 -474.35862 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 -411.85973 224.74742 -636.60715 272.19746 DYNA PROP> 21.01112 -409.91361 231.68805 1.94612 -2.44849 DYNA INTERN> 80.45515 111.22650 0.00000 39.99951 49.64766 DYNA EXTERN> -165.76789 -486.06969 0.00000 -266.09840 0.00000 DYNA PRESS> 0.00000 1.63233 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 -412.57652 247.24289 -659.81941 299.44232 DYNA PROP> 20.61415 -409.89641 253.68410 2.68011 158.08800 DYNA INTERN> 81.18601 113.65361 0.00000 31.31252 32.26346 DYNA EXTERN> -165.40589 -487.97023 0.00000 -264.85890 0.00000 DYNA PRESS> 0.00000 -105.39200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.57652 247.24289 -659.81941 299.44232 DYNA PROP> 20.61415 -408.95741 253.68410 3.61911 158.08800 DYNA INTERN> 81.18601 113.65361 0.00000 31.31252 32.26346 DYNA EXTERN> -165.40589 -487.97023 0.00000 -264.85890 0.00000 DYNA PRESS> 0.00000 -105.39200 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 -412.45577 253.06830 -665.52407 306.49762 DYNA PROP> 20.84990 -410.02643 259.87546 2.42934 798.89428 DYNA INTERN> 80.40585 106.06484 0.00000 32.07360 32.87649 DYNA EXTERN> -163.47213 -488.55685 0.00000 -264.91587 0.00000 DYNA PRESS> 0.00000 -532.59619 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 -412.16095 242.63404 -654.79499 293.86042 DYNA PROP> 21.07373 -409.86045 249.54443 2.30049 17.27851 DYNA INTERN> 75.10923 96.79372 0.00000 33.39978 33.61140 DYNA EXTERN> -155.19656 -478.62071 0.00000 -259.89185 0.00000 DYNA PRESS> 0.00000 -11.51901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16095 242.63404 -654.79499 293.86042 DYNA PROP> 21.07373 -408.12478 249.54443 4.03617 17.27851 DYNA INTERN> 75.10923 96.79372 0.00000 33.39978 33.61140 DYNA EXTERN> -155.19656 -478.62071 0.00000 -259.89185 0.00000 DYNA PRESS> 0.00000 -11.51901 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 -412.44424 237.65910 -650.10333 287.83513 DYNA PROP> 20.49749 -409.94828 244.13644 2.49595 323.89269 DYNA INTERN> 79.45760 96.82467 0.00000 39.05720 37.96923 DYNA EXTERN> -152.16694 -485.52093 0.00000 -265.72416 0.00000 DYNA PRESS> 0.00000 -215.92846 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 -412.54879 258.44926 -670.99805 313.01464 DYNA PROP> 20.79749 -409.98019 264.96781 2.56860 -73.70213 DYNA INTERN> 76.17684 88.42260 0.00000 37.18012 37.80801 DYNA EXTERN> -152.91984 -493.00725 0.00000 -264.65852 0.00000 DYNA PRESS> 0.00000 49.13476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.03953 243.76335 -654.80288 295.22816 AVER PROP> 20.98770 -408.76191 250.59365 2.27762 241.53685 AVER INTERN> 80.92938 105.87480 0.00000 35.43961 36.46028 AVER EXTERN> -162.95749 -487.09717 0.00000 -263.45229 0.00000 AVER PRESS> 0.00000 -161.02456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 974.00000 2.16585 9.16705 8.87013 11.10245 FLUC PROP> 0.58851 2.18974 9.04674 0.33978 257.09189 FLUC INTERN> 5.66202 7.39790 0.00000 4.54979 4.15453 FLUC EXTERN> 6.18868 5.70200 0.00000 2.06851 0.00000 FLUC PRESS> 0.00000 171.39459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.53824941E-03 -5.53824941E-03 E AT STEP 0 : -405.99001 -405.99001 CORR. COEFFICIENT : -0.73011169 -0.73011169 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.54879 258.44926 -670.99805 313.01464 DYNA PROP> 20.79749 -410.15759 264.96781 2.39119 -73.70213 DYNA INTERN> 76.17684 88.42260 0.00000 37.18012 37.80801 DYNA EXTERN> -152.91984 -493.00725 0.00000 -264.65852 0.00000 DYNA PRESS> 0.00000 49.13476 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 -412.64746 239.33604 -651.98350 289.86612 DYNA PROP> 20.37685 -410.14270 245.90425 2.50476 157.93727 DYNA INTERN> 82.84297 97.19780 0.00000 31.70289 39.69859 DYNA EXTERN> -160.23534 -476.14026 0.00000 -267.05014 0.00000 DYNA PRESS> 0.00000 -105.29151 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 -412.99276 248.93297 -661.92573 301.48922 DYNA PROP> 19.52429 -410.04967 255.13546 2.94309 172.27935 DYNA INTERN> 70.66042 102.90810 0.00000 38.77548 31.46974 DYNA EXTERN> -168.21292 -467.42811 0.00000 -270.09843 0.00000 DYNA PRESS> 0.00000 -114.85290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03517 OLD TEMPERATURE - 301.4892 NEW TEMPERATURE - 323.0683 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0920330 VELOCITY : -1.63845677E-15 7.01292074E-15 -2.00969025E-03 ANGULAR MOMENTUM : -27.431371 -126.12494 -1.57262983E-10 KINETIC ENERGY : 7.10266057E-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> 487200 974.40000 -395.19452 266.73121 -661.92573 323.04512 DYNA PROP> 19.52429 -393.12332 272.93787 2.07120 174.48611 DYNA INTERN> 70.66042 102.90810 0.00000 38.77548 31.46974 DYNA EXTERN> -168.21292 -467.42811 0.00000 -270.09843 0.00000 DYNA PRESS> 0.00000 -116.32407 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 -395.22791 282.46539 -677.69329 342.10120 DYNA PROP> 19.92847 -391.56212 288.52129 3.66579 426.26674 DYNA INTERN> 67.53883 94.61787 0.00000 29.58497 37.96463 DYNA EXTERN> -165.14485 -478.16569 0.00000 -264.08907 0.00000 DYNA PRESS> 0.00000 -284.17782 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 -394.80266 265.17459 -659.97724 321.15986 DYNA PROP> 20.25014 -391.65611 271.68426 3.14655 778.83351 DYNA INTERN> 81.71650 110.15408 0.00000 30.23666 37.10485 DYNA EXTERN> -164.40926 -487.40408 0.00000 -267.37601 0.00000 DYNA PRESS> 0.00000 -519.22234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97961 OLD TEMPERATURE - 321.1599 NEW TEMPERATURE - 308.1951 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0918381 VELOCITY : -1.22769043E-15 -4.69548264E-15 -1.04602981E-04 ANGULAR MOMENTUM : -9.2594369 -26.172996 -6.92612930E-11 KINETIC ENERGY : 1.92420318E-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> 487400 974.80000 -405.50799 254.46926 -659.97724 308.19436 DYNA PROP> 20.25014 -403.34115 260.97607 2.16684 777.48344 DYNA INTERN> 81.71650 110.15408 0.00000 30.23666 37.10485 DYNA EXTERN> -164.40926 -487.40408 0.00000 -267.37601 0.00000 DYNA PRESS> 0.00000 -518.32229 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 -405.73724 266.20419 -671.94143 322.40685 DYNA PROP> 19.69534 -402.57402 272.46108 3.16322 302.70520 DYNA INTERN> 69.28529 117.48556 0.00000 33.97410 23.96083 DYNA EXTERN> -165.44910 -484.21356 0.00000 -266.98456 0.00000 DYNA PRESS> 0.00000 -201.80347 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 -404.98612 257.85370 -662.83982 312.29335 DYNA PROP> 20.72875 -402.66839 264.83237 2.31773 413.50377 DYNA INTERN> 79.49521 109.78451 0.00000 31.94180 32.29758 DYNA EXTERN> -171.06349 -477.28163 0.00000 -268.01380 0.00000 DYNA PRESS> 0.00000 -275.66918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.98612 257.85370 -662.83982 312.29335 DYNA PROP> 20.72875 -404.99240 264.83237 -0.00629 413.50377 DYNA INTERN> 79.49521 109.78451 0.00000 31.94180 32.29758 DYNA EXTERN> -171.06349 -477.28163 0.00000 -268.01380 0.00000 DYNA PRESS> 0.00000 -275.66918 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 -405.12233 245.78952 -650.91185 297.68210 DYNA PROP> 21.91901 -402.68907 252.87024 2.43326 141.66955 DYNA INTERN> 87.91537 116.63934 0.00000 31.01639 33.08759 DYNA EXTERN> -159.01218 -491.87721 0.00000 -268.68113 0.00000 DYNA PRESS> 0.00000 -94.44636 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 -405.30139 244.11408 -649.41546 295.65293 DYNA PROP> 20.92413 -402.77835 250.98316 2.52304 431.35256 DYNA INTERN> 81.55988 106.72766 0.00000 36.41297 42.55253 DYNA EXTERN> -165.69810 -477.55712 0.00000 -273.41329 0.00000 DYNA PRESS> 0.00000 -287.56838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30139 244.11408 -649.41546 295.65293 DYNA PROP> 20.92413 -404.46589 250.98316 0.83549 431.35256 DYNA INTERN> 81.55988 106.72766 0.00000 36.41297 42.55253 DYNA EXTERN> -165.69810 -477.55712 0.00000 -273.41329 0.00000 DYNA PRESS> 0.00000 -287.56838 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 -405.06298 247.48233 -652.54531 299.73231 DYNA PROP> 21.55604 -402.78159 254.66215 2.28139 385.04575 DYNA INTERN> 88.31152 118.14963 0.00000 35.66865 32.46090 DYNA EXTERN> -170.11534 -486.20979 0.00000 -270.81088 0.00000 DYNA PRESS> 0.00000 -256.69717 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 -404.97872 251.81724 -656.79596 304.98243 DYNA PROP> 21.41127 -402.67654 258.92115 2.30218 569.09716 DYNA INTERN> 88.25359 105.04692 0.00000 36.09492 32.16399 DYNA EXTERN> -162.06285 -490.11162 0.00000 -266.18091 0.00000 DYNA PRESS> 0.00000 -379.39811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.32758 245.37194 -649.69952 297.17636 AVER PROP> 21.30199 -401.98813 252.39091 2.33944 255.41833 AVER INTERN> 83.41102 107.95363 0.00000 33.86242 36.17260 AVER EXTERN> -159.96531 -483.26721 0.00000 -267.86667 0.00000 AVER PRESS> 0.00000 -170.27888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 976.00000 5.86182 9.89349 9.26939 11.98226 FLUC PROP> 0.70494 5.88235 9.71956 0.43470 281.97902 FLUC INTERN> 6.66343 8.14111 0.00000 4.02805 4.23401 FLUC EXTERN> 7.28573 9.44938 0.00000 2.19467 0.00000 FLUC PRESS> 0.00000 187.98601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82635695E-03 1.82635695E-03 E AT STEP 0 : -402.90223 -402.90223 CORR. COEFFICIENT : 8.96280108E-02 8.96280108E-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> 488000 976.00000 -404.97872 251.81724 -656.79596 304.98243 DYNA PROP> 21.41127 -401.88946 258.92115 3.08926 569.09716 DYNA INTERN> 88.25359 105.04692 0.00000 36.09492 32.16399 DYNA EXTERN> -162.06285 -490.11162 0.00000 -266.18091 0.00000 DYNA PRESS> 0.00000 -379.39811 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 -405.26717 250.84567 -656.11285 303.80574 DYNA PROP> 20.92874 -402.67003 257.74967 2.59714 207.36973 DYNA INTERN> 73.50771 110.18543 0.00000 36.85148 41.78698 DYNA EXTERN> -164.66206 -488.72247 0.00000 -265.05992 0.00000 DYNA PRESS> 0.00000 -138.24649 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 -404.52097 234.98428 -639.50525 284.59559 DYNA PROP> 22.27782 -402.65710 242.70619 1.86388 -96.63406 DYNA INTERN> 91.04244 107.04709 0.00000 40.37473 35.67528 DYNA EXTERN> -156.20861 -493.35677 0.00000 -264.07941 0.00000 DYNA PRESS> 0.00000 64.42271 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> 488200 976.40000 -404.52097 234.98428 -639.50525 284.59559 DYNA PROP> 22.27782 -400.45812 242.70619 4.06285 -96.63406 DYNA INTERN> 91.04244 107.04709 0.00000 40.37473 35.67528 DYNA EXTERN> -156.20861 -493.35677 0.00000 -264.07941 0.00000 DYNA PRESS> 0.00000 64.42271 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 -405.34596 247.93166 -653.27762 300.27651 DYNA PROP> 21.59420 -402.77100 254.87574 2.57496 751.50245 DYNA INTERN> 86.39148 103.48158 0.00000 36.56901 34.81139 DYNA EXTERN> -168.19749 -471.88844 0.00000 -274.44516 0.00000 DYNA PRESS> 0.00000 -501.00164 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 -405.16891 234.48512 -639.65403 283.99105 DYNA PROP> 21.52858 -402.73883 241.55064 2.43007 134.32491 DYNA INTERN> 82.39562 96.36330 0.00000 48.56268 36.98273 DYNA EXTERN> -147.56249 -484.31578 0.00000 -272.08009 0.00000 DYNA PRESS> 0.00000 -89.54994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16891 234.48512 -639.65403 283.99105 DYNA PROP> 21.52858 -402.00225 241.55064 3.16666 134.32491 DYNA INTERN> 82.39562 96.36330 0.00000 48.56268 36.98273 DYNA EXTERN> -147.56249 -484.31578 0.00000 -272.08009 0.00000 DYNA PRESS> 0.00000 -89.54994 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 -405.13718 248.16765 -653.30482 300.56231 DYNA PROP> 21.31622 -402.78607 255.27618 2.35110 175.43393 DYNA INTERN> 81.24680 95.28370 0.00000 42.30832 41.53115 DYNA EXTERN> -154.85555 -487.40633 0.00000 -271.41290 0.00000 DYNA PRESS> 0.00000 -116.95595 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 -404.75850 231.70570 -636.46420 280.62481 DYNA PROP> 22.06787 -402.83233 239.34811 1.92617 320.08603 DYNA INTERN> 91.89583 101.43223 0.00000 34.34834 44.83398 DYNA EXTERN> -148.97368 -488.93210 0.00000 -271.06879 0.00000 DYNA PRESS> 0.00000 -213.39069 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> 488600 977.20000 -404.75850 231.70570 -636.46420 280.62481 DYNA PROP> 22.06787 -399.60953 239.34811 5.14897 320.08603 DYNA INTERN> 91.89583 101.43223 0.00000 34.34834 44.83398 DYNA EXTERN> -148.97368 -488.93210 0.00000 -271.06879 0.00000 DYNA PRESS> 0.00000 -213.39069 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 -404.77351 248.03606 -652.80957 300.40294 DYNA PROP> 22.21959 -402.71509 255.62123 2.05843 -162.76523 DYNA INTERN> 83.03935 117.81410 0.00000 32.97511 34.98484 DYNA EXTERN> -162.68590 -493.91214 0.00000 -265.02494 0.00000 DYNA PRESS> 0.00000 108.51015 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 -405.62780 250.92795 -656.55576 303.90539 DYNA PROP> 21.41193 -402.73485 257.96964 2.89296 415.75535 DYNA INTERN> 87.76653 110.23086 0.00000 39.39825 33.37156 DYNA EXTERN> -168.36077 -492.02057 0.00000 -266.94162 0.00000 DYNA PRESS> 0.00000 -277.17023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62780 250.92795 -656.55576 303.90539 DYNA PROP> 21.41193 -400.97564 257.96964 4.65216 415.75535 DYNA INTERN> 87.76653 110.23086 0.00000 39.39825 33.37156 DYNA EXTERN> -168.36077 -492.02057 0.00000 -266.94162 0.00000 DYNA PRESS> 0.00000 -277.17023 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 -405.21332 244.64426 -649.85757 296.29504 DYNA PROP> 21.63995 -402.60915 251.80293 2.60417 314.69777 DYNA INTERN> 88.47250 104.20116 0.00000 29.76124 32.88501 DYNA EXTERN> -145.51021 -494.82960 0.00000 -264.83768 0.00000 DYNA PRESS> 0.00000 -209.79851 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 -405.81281 258.15711 -663.96993 312.66082 DYNA PROP> 20.81738 -402.49175 264.79272 3.32106 351.89065 DYNA INTERN> 85.25895 99.87762 0.00000 34.89286 34.46722 DYNA EXTERN> -152.59048 -504.56819 0.00000 -261.30792 0.00000 DYNA PRESS> 0.00000 -234.59377 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.11119 245.27080 -650.38199 297.05386 AVER PROP> 21.54540 -402.71435 252.46057 2.39684 238.53271 AVER INTERN> 83.26270 107.28457 0.00000 35.97837 37.31328 AVER EXTERN> -159.76511 -486.72068 0.00000 -267.73513 0.00000 AVER PRESS> 0.00000 -159.02181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 978.00000 0.38172 8.51839 8.74610 10.31684 FLUC PROP> 0.63103 0.09123 8.32862 0.40722 281.59921 FLUC INTERN> 6.56730 7.64809 0.00000 4.48549 3.84539 FLUC EXTERN> 7.43730 8.52387 0.00000 4.14332 0.00000 FLUC PRESS> 0.00000 187.73280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62356835E-05 -1.62356835E-05 E AT STEP 0 : -402.70622 -402.70622 CORR. COEFFICIENT : -5.13765760E-02 -5.13765760E-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> 489000 978.00000 -405.81281 258.15711 -663.96993 312.66082 DYNA PROP> 20.81738 -403.42693 264.79272 2.38588 351.89065 DYNA INTERN> 85.25895 99.87762 0.00000 34.89286 34.46722 DYNA EXTERN> -152.59048 -504.56819 0.00000 -261.30792 0.00000 DYNA PRESS> 0.00000 -234.59377 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 -404.73051 242.20990 -646.94042 293.34673 DYNA PROP> 22.43379 -402.60546 250.17895 2.12505 476.51993 DYNA INTERN> 94.70988 100.93254 0.00000 33.87728 37.41894 DYNA EXTERN> -161.81206 -486.98302 0.00000 -265.08397 0.00000 DYNA PRESS> 0.00000 -317.67995 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 -404.90254 242.13442 -647.03696 293.25531 DYNA PROP> 22.24623 -402.61698 249.91715 2.28556 469.41596 DYNA INTERN> 82.23286 111.49170 0.00000 38.17416 37.21913 DYNA EXTERN> -165.64439 -482.29782 0.00000 -268.21259 0.00000 DYNA PRESS> 0.00000 -312.94398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90254 242.13442 -647.03696 293.25531 DYNA PROP> 22.24623 -400.67227 249.91715 4.23027 469.41596 DYNA INTERN> 82.23286 111.49170 0.00000 38.17416 37.21913 DYNA EXTERN> -165.64439 -482.29782 0.00000 -268.21259 0.00000 DYNA PRESS> 0.00000 -312.94398 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 -405.07100 229.61228 -634.68329 278.08943 DYNA PROP> 22.11830 -402.67544 237.06327 2.39557 -111.18660 DYNA INTERN> 83.60105 115.18035 0.00000 40.24449 39.94852 DYNA EXTERN> -157.55226 -485.89401 0.00000 -270.21143 0.00000 DYNA PRESS> 0.00000 74.12440 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 -404.73952 250.75115 -655.49067 303.69126 DYNA PROP> 22.55175 -402.55758 258.37678 2.18194 69.25695 DYNA INTERN> 88.88786 88.82146 0.00000 37.43615 43.65471 DYNA EXTERN> -158.25933 -486.39867 0.00000 -269.63285 0.00000 DYNA PRESS> 0.00000 -46.17130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73952 250.75115 -655.49067 303.69126 DYNA PROP> 22.55175 -401.94731 258.37678 2.79221 69.25695 DYNA INTERN> 88.88786 88.82146 0.00000 37.43615 43.65471 DYNA EXTERN> -158.25933 -486.39867 0.00000 -269.63285 0.00000 DYNA PRESS> 0.00000 -46.17130 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 -405.56275 244.28340 -649.84616 295.85801 DYNA PROP> 20.95683 -402.56396 251.18766 2.99879 301.68575 DYNA INTERN> 84.31485 105.15244 0.00000 40.17502 33.58513 DYNA EXTERN> -160.72585 -483.82270 0.00000 -268.52504 0.00000 DYNA PRESS> 0.00000 -201.12383 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 -405.09639 242.68423 -647.78062 293.92121 DYNA PROP> 21.85008 -402.61896 250.12819 2.47744 932.50330 DYNA INTERN> 86.68284 98.22424 0.00000 36.40071 42.83822 DYNA EXTERN> -162.23296 -478.99303 0.00000 -270.70065 0.00000 DYNA PRESS> 0.00000 -621.66887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.09639 242.68423 -647.78062 293.92121 DYNA PROP> 21.85008 -403.41855 250.12819 1.67784 932.50330 DYNA INTERN> 86.68284 98.22424 0.00000 36.40071 42.83822 DYNA EXTERN> -162.23296 -478.99303 0.00000 -270.70065 0.00000 DYNA PRESS> 0.00000 -621.66887 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 -404.76564 262.48518 -667.25082 317.90265 DYNA PROP> 22.81885 -402.57464 270.21003 2.19100 101.46331 DYNA INTERN> 91.64608 102.86696 0.00000 31.74221 26.07154 DYNA EXTERN> -167.98535 -484.14420 0.00000 -267.44807 0.00000 DYNA PRESS> 0.00000 -67.64221 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 -405.46028 234.77145 -640.23173 284.33783 DYNA PROP> 21.86807 -402.47728 242.14817 2.98300 80.37940 DYNA INTERN> 97.18031 99.54878 0.00000 46.15456 32.90515 DYNA EXTERN> -162.88295 -484.60334 0.00000 -268.53424 0.00000 DYNA PRESS> 0.00000 -53.58627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.46028 234.77145 -640.23173 284.33783 DYNA PROP> 21.86807 -401.17407 242.14817 4.28621 80.37940 DYNA INTERN> 97.18031 99.54878 0.00000 46.15456 32.90515 DYNA EXTERN> -162.88295 -484.60334 0.00000 -268.53424 0.00000 DYNA PRESS> 0.00000 -53.58627 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 -405.61187 261.24764 -666.85951 316.40383 DYNA PROP> 21.27140 -402.49773 268.38783 3.11414 78.42592 DYNA INTERN> 80.39607 102.59023 0.00000 35.13488 32.11852 DYNA EXTERN> -161.82804 -486.73004 0.00000 -268.54114 0.00000 DYNA PRESS> 0.00000 -52.28394 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 -405.32402 259.22229 -664.54630 313.95087 DYNA PROP> 22.63935 -402.58015 266.71724 2.74387 18.61710 DYNA INTERN> 96.03451 90.56992 0.00000 35.07777 33.53339 DYNA EXTERN> -150.79707 -505.43907 0.00000 -263.52575 0.00000 DYNA PRESS> 0.00000 -12.41140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.08254 246.40638 -651.48892 298.42920 AVER PROP> 22.10327 -402.57173 253.93829 2.51081 271.38603 AVER INTERN> 87.03020 106.26905 0.00000 35.03575 36.34893 AVER EXTERN> -161.40420 -486.97528 0.00000 -267.79337 0.00000 AVER PRESS> 0.00000 -180.92402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 980.00000 0.39784 8.45765 8.70666 10.24328 FLUC PROP> 0.69572 0.07870 8.23675 0.43069 244.94848 FLUC INTERN> 6.60746 6.93051 0.00000 4.72727 3.91360 FLUC EXTERN> 6.63462 7.05830 0.00000 2.15589 0.00000 FLUC PRESS> 0.00000 163.29899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.90371631E-05 5.90371631E-05 E AT STEP 0 : -402.60127 -402.60127 CORR. COEFFICIENT : 0.21654452 0.21654452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32402 259.22229 -664.54630 313.95087 DYNA PROP> 22.63935 -400.77255 266.71724 4.55147 18.61710 DYNA INTERN> 96.03451 90.56992 0.00000 35.07777 33.53339 DYNA EXTERN> -150.79707 -505.43907 0.00000 -263.52575 0.00000 DYNA PRESS> 0.00000 -12.41140 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 -405.26360 250.28971 -655.55332 303.13240 DYNA PROP> 22.53050 -402.60894 257.93336 2.65467 694.79972 DYNA INTERN> 85.07468 100.74939 0.00000 39.97801 34.58959 DYNA EXTERN> -159.42623 -490.82649 0.00000 -265.69227 0.00000 DYNA PRESS> 0.00000 -463.19981 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 -404.99820 240.73854 -645.73674 291.56473 DYNA PROP> 22.99617 -402.59376 248.65293 2.40444 187.33090 DYNA INTERN> 94.60671 111.02364 0.00000 36.65371 33.36146 DYNA EXTERN> -158.66605 -498.56829 0.00000 -264.14793 0.00000 DYNA PRESS> 0.00000 -124.88727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99820 240.73854 -645.73674 291.56473 DYNA PROP> 22.99617 -402.24150 248.65293 2.75670 187.33090 DYNA INTERN> 94.60671 111.02364 0.00000 36.65371 33.36146 DYNA EXTERN> -158.66605 -498.56829 0.00000 -264.14793 0.00000 DYNA PRESS> 0.00000 -124.88727 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 -405.02553 250.25537 -655.28090 303.09081 DYNA PROP> 23.15265 -402.68588 258.26066 2.33966 694.47861 DYNA INTERN> 97.35926 102.94685 0.00000 36.75715 31.33689 DYNA EXTERN> -159.53342 -497.69438 0.00000 -266.45325 0.00000 DYNA PRESS> 0.00000 -462.98574 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 -405.55187 244.13542 -649.68729 295.67878 DYNA PROP> 22.21276 -402.54830 251.49610 3.00357 406.05837 DYNA INTERN> 98.05365 104.75960 0.00000 37.24197 34.91124 DYNA EXTERN> -162.78119 -492.36656 0.00000 -269.50600 0.00000 DYNA PRESS> 0.00000 -270.70558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55187 244.13542 -649.68729 295.67878 DYNA PROP> 22.21276 -402.54550 251.49610 3.00637 406.05837 DYNA INTERN> 98.05365 104.75960 0.00000 37.24197 34.91124 DYNA EXTERN> -162.78119 -492.36656 0.00000 -269.50600 0.00000 DYNA PRESS> 0.00000 -270.70558 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 -404.96582 243.37363 -648.33945 294.75616 DYNA PROP> 22.63933 -402.67810 251.31642 2.28771 428.69491 DYNA INTERN> 88.68833 121.89460 0.00000 33.39171 34.49199 DYNA EXTERN> -164.96997 -492.08410 0.00000 -269.75202 0.00000 DYNA PRESS> 0.00000 -285.79661 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 -405.27403 237.04906 -642.32309 287.09630 DYNA PROP> 22.47912 -402.58778 244.78020 2.68625 -1.41470 DYNA INTERN> 84.20809 113.14472 0.00000 32.30797 30.90830 DYNA EXTERN> -158.99847 -474.36402 0.00000 -269.52968 0.00000 DYNA PRESS> 0.00000 0.94313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27403 237.04906 -642.32309 287.09630 DYNA PROP> 22.47912 -401.52263 244.78020 3.75140 -1.41470 DYNA INTERN> 84.20809 113.14472 0.00000 32.30797 30.90830 DYNA EXTERN> -158.99847 -474.36402 0.00000 -269.52968 0.00000 DYNA PRESS> 0.00000 0.94313 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 -405.80778 248.92715 -654.73492 301.48216 DYNA PROP> 21.65338 -402.61126 256.40306 3.19652 257.27250 DYNA INTERN> 90.32154 102.94421 0.00000 31.74771 27.76941 DYNA EXTERN> -148.97580 -485.35163 0.00000 -273.19036 0.00000 DYNA PRESS> 0.00000 -171.51500 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 -405.10821 238.47491 -643.58312 288.82319 DYNA PROP> 22.79823 -402.80950 246.47018 2.29871 97.71367 DYNA INTERN> 100.82263 104.80778 0.00000 31.12401 31.55403 DYNA EXTERN> -161.66763 -482.86693 0.00000 -267.35701 0.00000 DYNA PRESS> 0.00000 -65.14245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.10821 238.47491 -643.58312 288.82319 DYNA PROP> 22.79823 -404.31243 246.47018 0.79578 97.71367 DYNA INTERN> 100.82263 104.80778 0.00000 31.12401 31.55403 DYNA EXTERN> -161.66763 -482.86693 0.00000 -267.35701 0.00000 DYNA PRESS> 0.00000 -65.14245 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 -405.43565 259.97338 -665.40903 314.86054 DYNA PROP> 22.51615 -402.81648 267.63982 2.61916 518.26324 DYNA INTERN> 86.77624 114.42560 0.00000 31.06955 34.74416 DYNA EXTERN> -171.82852 -492.94377 0.00000 -267.65230 0.00000 DYNA PRESS> 0.00000 -345.50883 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 -404.84968 237.20765 -642.05733 287.28838 DYNA PROP> 22.69754 -402.81901 245.26507 2.03066 485.00041 DYNA INTERN> 90.04985 119.99393 0.00000 33.78330 32.21558 DYNA EXTERN> -154.85785 -497.54102 0.00000 -265.70112 0.00000 DYNA PRESS> 0.00000 -323.33361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.23734 246.14224 -651.37957 298.10928 AVER PROP> 22.47662 -402.65819 253.88258 2.57915 263.33881 AVER INTERN> 90.74831 107.44709 0.00000 35.05045 33.32294 AVER EXTERN> -159.77863 -490.49392 0.00000 -267.67582 0.00000 AVER PRESS> 0.00000 -175.55921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 982.00000 0.48770 8.93666 9.28776 10.82343 FLUC PROP> 0.80958 0.10380 8.60859 0.52505 254.12328 FLUC INTERN> 7.30282 6.85859 0.00000 5.10521 3.68915 FLUC EXTERN> 6.15861 8.35438 0.00000 2.78739 0.00000 FLUC PRESS> 0.00000 169.41552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.41960984E-04 -2.41960984E-04 E AT STEP 0 : -402.53709 -402.53709 CORR. COEFFICIENT : -0.67288345 -0.67288345 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84968 237.20765 -642.05733 287.28838 DYNA PROP> 22.69754 -401.96902 245.26507 2.88065 485.00041 DYNA INTERN> 90.04985 119.99393 0.00000 33.78330 32.21558 DYNA EXTERN> -154.85785 -497.54102 0.00000 -265.70112 0.00000 DYNA PRESS> 0.00000 -323.33361 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 -405.57637 259.13340 -664.70978 313.84322 DYNA PROP> 21.25088 -402.66956 266.34602 2.90682 391.27282 DYNA INTERN> 94.76733 101.35960 0.00000 30.51406 26.86830 DYNA EXTERN> -155.29716 -497.33316 0.00000 -265.58876 0.00000 DYNA PRESS> 0.00000 -260.84855 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 -405.26287 252.47863 -657.74150 305.78346 DYNA PROP> 22.38361 -402.73075 260.02631 2.53212 303.07854 DYNA INTERN> 89.46212 101.28855 0.00000 37.87652 33.26454 DYNA EXTERN> -160.17386 -492.86704 0.00000 -266.59234 0.00000 DYNA PRESS> 0.00000 -202.05236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.26287 252.47863 -657.74150 305.78346 DYNA PROP> 22.38361 -402.05005 260.02631 3.21282 303.07854 DYNA INTERN> 89.46212 101.28855 0.00000 37.87652 33.26454 DYNA EXTERN> -160.17386 -492.86704 0.00000 -266.59234 0.00000 DYNA PRESS> 0.00000 -202.05236 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 -405.96173 259.73380 -665.69553 314.57038 DYNA PROP> 21.03009 -402.59170 266.62727 3.37003 198.67751 DYNA INTERN> 78.38490 113.17718 0.00000 32.30726 30.23968 DYNA EXTERN> -162.52475 -491.88739 0.00000 -265.39241 0.00000 DYNA PRESS> 0.00000 -132.45167 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 -404.53261 244.23406 -648.76667 295.79825 DYNA PROP> 23.17640 -402.65504 252.46593 1.87757 115.02918 DYNA INTERN> 89.37724 115.57493 0.00000 34.15677 34.09706 DYNA EXTERN> -165.87258 -488.73311 0.00000 -267.36698 0.00000 DYNA PRESS> 0.00000 -76.68612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53261 244.23406 -648.76667 295.79825 DYNA PROP> 23.17640 -400.30921 252.46593 4.22339 115.02918 DYNA INTERN> 89.37724 115.57493 0.00000 34.15677 34.09706 DYNA EXTERN> -165.87258 -488.73311 0.00000 -267.36698 0.00000 DYNA PRESS> 0.00000 -76.68612 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 -405.92727 246.52060 -652.44787 298.56753 DYNA PROP> 21.56941 -402.64211 253.56695 3.28517 336.08384 DYNA INTERN> 86.78103 117.98040 0.00000 34.49591 39.06194 DYNA EXTERN> -164.84297 -496.57068 0.00000 -269.35350 0.00000 DYNA PRESS> 0.00000 -224.05589 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 -404.16394 229.04734 -633.21128 277.40520 DYNA PROP> 23.84021 -402.62956 237.84700 1.53439 143.85683 DYNA INTERN> 87.54251 125.32738 0.00000 38.97832 38.96628 DYNA EXTERN> -158.95114 -499.36552 0.00000 -265.70911 0.00000 DYNA PRESS> 0.00000 -95.90456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.16394 229.04734 -633.21128 277.40520 DYNA PROP> 23.84021 -400.30180 237.84700 3.86214 143.85683 DYNA INTERN> 87.54251 125.32738 0.00000 38.97832 38.96628 DYNA EXTERN> -158.95114 -499.36552 0.00000 -265.70911 0.00000 DYNA PRESS> 0.00000 -95.90456 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 -405.07707 248.79015 -653.86722 301.31624 DYNA PROP> 22.30508 -402.54360 256.65209 2.53347 368.83312 DYNA INTERN> 88.74435 111.87228 0.00000 26.23061 41.49332 DYNA EXTERN> -156.96676 -502.18980 0.00000 -263.05122 0.00000 DYNA PRESS> 0.00000 -245.88875 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 -404.88296 243.27420 -648.15716 294.63573 DYNA PROP> 23.18913 -402.60816 251.51800 2.27481 295.78996 DYNA INTERN> 95.67678 112.95433 0.00000 36.38594 29.22601 DYNA EXTERN> -150.93729 -503.68879 0.00000 -267.77414 0.00000 DYNA PRESS> 0.00000 -197.19331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88296 243.27420 -648.15716 294.63573 DYNA PROP> 23.18913 -400.44793 251.51800 4.43504 295.78996 DYNA INTERN> 95.67678 112.95433 0.00000 36.38594 29.22601 DYNA EXTERN> -150.93729 -503.68879 0.00000 -267.77414 0.00000 DYNA PRESS> 0.00000 -197.19331 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 -404.55964 246.22519 -650.78483 298.20976 DYNA PROP> 24.26236 -402.80413 254.93593 1.75551 199.88469 DYNA INTERN> 98.86124 119.85463 0.00000 28.84803 26.01210 DYNA EXTERN> -173.00844 -482.89062 0.00000 -268.46177 0.00000 DYNA PRESS> 0.00000 -133.25646 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 -405.69957 247.04493 -652.74449 299.20256 DYNA PROP> 22.03041 -402.72046 254.40163 2.97911 566.40270 DYNA INTERN> 92.69806 110.40946 0.00000 26.15906 33.20550 DYNA EXTERN> -156.05031 -488.10069 0.00000 -271.06558 0.00000 DYNA PRESS> 0.00000 -377.60180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.25265 247.02116 -652.27381 299.17377 AVER PROP> 22.48682 -402.67740 254.74441 2.57525 242.25412 AVER INTERN> 90.45196 108.98255 0.00000 35.02805 33.86825 AVER EXTERN> -160.59002 -493.49482 0.00000 -266.51977 0.00000 AVER PRESS> 0.00000 -161.50275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 984.00000 0.49757 9.10116 9.44155 11.02266 FLUC PROP> 0.81005 0.09764 8.79042 0.53896 240.11467 FLUC INTERN> 6.82887 6.76501 0.00000 4.29779 3.96052 FLUC EXTERN> 6.66462 5.68018 0.00000 2.25645 0.00000 FLUC PRESS> 0.00000 160.07645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.01579172E-05 3.01579172E-05 E AT STEP 0 : -402.69249 -402.69249 CORR. COEFFICIENT : 8.91662765E-02 8.91662765E-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> 492000 984.00000 -405.69957 247.04493 -652.74449 299.20256 DYNA PROP> 22.03041 -402.09781 254.40163 3.60176 566.40270 DYNA INTERN> 92.69806 110.40946 0.00000 26.15906 33.20550 DYNA EXTERN> -156.05031 -488.10069 0.00000 -271.06558 0.00000 DYNA PRESS> 0.00000 -377.60180 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 -404.87837 246.57392 -651.45229 298.63211 DYNA PROP> 23.52391 -402.79944 254.81709 2.07892 336.76511 DYNA INTERN> 98.40068 106.78005 0.00000 26.66716 39.23052 DYNA EXTERN> -167.46749 -487.50192 0.00000 -267.56129 0.00000 DYNA PRESS> 0.00000 -224.51007 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 -404.94201 249.94294 -654.88495 302.71242 DYNA PROP> 22.81088 -402.68209 258.02777 2.25992 9.05211 DYNA INTERN> 95.09858 115.46611 0.00000 24.30923 30.87728 DYNA EXTERN> -170.10570 -485.74107 0.00000 -264.78937 0.00000 DYNA PRESS> 0.00000 -6.03474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94201 249.94294 -654.88495 302.71242 DYNA PROP> 22.81088 -402.67688 258.02777 2.26513 9.05211 DYNA INTERN> 95.09858 115.46611 0.00000 24.30923 30.87728 DYNA EXTERN> -170.10570 -485.74107 0.00000 -264.78937 0.00000 DYNA PRESS> 0.00000 -6.03474 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 -405.42548 265.42344 -670.84891 321.46125 DYNA PROP> 22.33576 -402.49336 272.85378 2.93211 231.05717 DYNA INTERN> 88.96906 101.17656 0.00000 35.54174 27.56933 DYNA EXTERN> -161.61577 -499.11827 0.00000 -263.37158 0.00000 DYNA PRESS> 0.00000 -154.03811 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 -404.78656 244.72793 -649.51449 296.39638 DYNA PROP> 23.25679 -402.53987 252.85270 2.24669 135.00036 DYNA INTERN> 91.87496 99.12853 0.00000 39.95854 35.64203 DYNA EXTERN> -158.23185 -493.68012 0.00000 -264.20658 0.00000 DYNA PRESS> 0.00000 -90.00024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98747 OLD TEMPERATURE - 296.3964 NEW TEMPERATURE - 289.0124 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.5468114 VELOCITY : 1.55341838E-15 1.71084988E-14 1.01361409E-03 ANGULAR MOMENTUM : 124.46578 -120.49866 3.44940785E-11 KINETIC ENERGY : 1.80679172E-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> 492400 984.80000 -410.90844 238.60605 -649.51449 288.98202 DYNA PROP> 23.25679 -408.19727 246.72913 2.71117 134.24973 DYNA INTERN> 91.87496 99.12853 0.00000 39.95854 35.64203 DYNA EXTERN> -158.23185 -493.68012 0.00000 -264.20658 0.00000 DYNA PRESS> 0.00000 -89.49982 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 -411.29498 241.47610 -652.77108 292.45801 DYNA PROP> 22.02667 -408.64101 248.94703 2.65397 -153.81828 DYNA INTERN> 88.08922 109.87684 0.00000 41.89449 33.18374 DYNA EXTERN> -156.82389 -506.84752 0.00000 -262.14395 0.00000 DYNA PRESS> 0.00000 102.54552 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 -411.45522 260.93755 -672.39277 316.02828 DYNA PROP> 21.13521 -408.75671 267.99593 2.69852 421.46524 DYNA INTERN> 82.39654 112.15110 0.00000 30.86467 31.59795 DYNA EXTERN> -163.50300 -497.99277 0.00000 -267.90726 0.00000 DYNA PRESS> 0.00000 -280.97683 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> 492600 985.20000 -411.45522 260.93755 -672.39277 316.02828 DYNA PROP> 21.13521 -409.60118 267.99593 1.85404 421.46524 DYNA INTERN> 82.39654 112.15110 0.00000 30.86467 31.59795 DYNA EXTERN> -163.50300 -497.99277 0.00000 -267.90726 0.00000 DYNA PRESS> 0.00000 -280.97683 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 -410.89561 247.07440 -657.97001 299.23825 DYNA PROP> 22.34706 -408.80618 254.55081 2.08944 844.61530 DYNA INTERN> 99.53707 115.05693 0.00000 26.44986 29.61625 DYNA EXTERN> -159.83320 -501.63627 0.00000 -267.16065 0.00000 DYNA PRESS> 0.00000 -563.07687 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 -411.03186 237.25201 -648.28387 287.34210 DYNA PROP> 21.84377 -408.89211 244.47197 2.13975 502.33131 DYNA INTERN> 90.60674 111.55850 0.00000 26.14041 33.57411 DYNA EXTERN> -149.79923 -493.25163 0.00000 -267.11276 0.00000 DYNA PRESS> 0.00000 -334.88754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.03186 237.25201 -648.28387 287.34210 DYNA PROP> 21.84377 -408.98820 244.47197 2.04366 502.33131 DYNA INTERN> 90.60674 111.55850 0.00000 26.14041 33.57411 DYNA EXTERN> -149.79923 -493.25163 0.00000 -267.11276 0.00000 DYNA PRESS> 0.00000 -334.88754 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 -410.95111 239.67450 -650.62560 290.27604 DYNA PROP> 21.89647 -409.00159 247.18561 1.94951 565.67445 DYNA INTERN> 90.34024 101.00320 0.00000 36.19112 40.66831 DYNA EXTERN> -162.40095 -486.07104 0.00000 -270.35648 0.00000 DYNA PRESS> 0.00000 -377.11630 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 -410.98033 236.92240 -647.90273 286.94289 DYNA PROP> 21.79645 -408.93634 244.32729 2.04400 224.86165 DYNA INTERN> 82.02286 120.35101 0.00000 32.14535 35.56042 DYNA EXTERN> -153.05429 -497.42414 0.00000 -267.50394 0.00000 DYNA PRESS> 0.00000 -149.90776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.81495 247.64499 -656.45994 299.92931 AVER PROP> 21.99534 -406.33200 255.09366 2.48295 250.97935 AVER INTERN> 87.95299 109.55982 0.00000 32.79603 34.10477 AVER EXTERN> -161.49231 -493.00775 0.00000 -266.37348 0.00000 AVER PRESS> 0.00000 -167.31957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 986.00000 2.96635 8.84008 8.95622 10.70645 FLUC PROP> 0.75663 3.02254 8.67956 0.41225 293.42621 FLUC INTERN> 6.83401 6.74839 0.00000 4.32378 3.81618 FLUC EXTERN> 6.69964 6.55620 0.00000 2.18417 0.00000 FLUC PRESS> 0.00000 195.61748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.93902688E-03 -8.93902688E-03 E AT STEP 0 : -401.85801 -401.85801 CORR. COEFFICIENT : -0.85374244 -0.85374244 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.98033 236.92240 -647.90273 286.94289 DYNA PROP> 21.79645 -406.27437 244.32729 4.70597 224.86165 DYNA INTERN> 82.02286 120.35101 0.00000 32.14535 35.56042 DYNA EXTERN> -153.05429 -497.42414 0.00000 -267.50394 0.00000 DYNA PRESS> 0.00000 -149.90776 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 -411.45780 237.45581 -648.91362 287.58893 DYNA PROP> 20.84762 -408.71148 244.18207 2.74633 523.69013 DYNA INTERN> 84.08454 114.32168 0.00000 33.37740 34.11051 DYNA EXTERN> -170.56842 -472.59237 0.00000 -271.64695 0.00000 DYNA PRESS> 0.00000 -349.12675 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 -410.52093 235.25966 -645.78059 284.92911 DYNA PROP> 22.07235 -408.86727 243.12564 1.65366 443.58765 DYNA INTERN> 88.10877 112.50427 0.00000 32.10763 38.49418 DYNA EXTERN> -162.56936 -481.64762 0.00000 -272.77846 0.00000 DYNA PRESS> 0.00000 -295.72510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.52093 235.25966 -645.78059 284.92911 DYNA PROP> 22.07235 -409.90088 243.12564 0.62005 443.58765 DYNA INTERN> 88.10877 112.50427 0.00000 32.10763 38.49418 DYNA EXTERN> -162.56936 -481.64762 0.00000 -272.77846 0.00000 DYNA PRESS> 0.00000 -295.72510 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 -410.95650 235.10147 -646.05797 284.73753 DYNA PROP> 22.20319 -408.72708 242.47522 2.22942 292.97389 DYNA INTERN> 85.01339 123.10304 0.00000 38.11986 34.98869 DYNA EXTERN> -168.66780 -489.41558 0.00000 -269.19959 0.00000 DYNA PRESS> 0.00000 -195.31593 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 -411.23722 250.09538 -661.33259 302.89704 DYNA PROP> 21.48685 -408.80834 257.12108 2.42887 -26.89669 DYNA INTERN> 78.22248 101.20231 0.00000 34.58580 31.73735 DYNA EXTERN> -156.18834 -485.77348 0.00000 -265.11871 0.00000 DYNA PRESS> 0.00000 17.93112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23722 250.09538 -661.33259 302.89704 DYNA PROP> 21.48685 -409.83564 257.12108 1.40157 -26.89669 DYNA INTERN> 78.22248 101.20231 0.00000 34.58580 31.73735 DYNA EXTERN> -156.18834 -485.77348 0.00000 -265.11871 0.00000 DYNA PRESS> 0.00000 17.93112 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 -411.05544 247.52391 -658.57935 299.78266 DYNA PROP> 20.72373 -408.63182 254.18073 2.42362 246.19103 DYNA INTERN> 84.65219 106.81269 0.00000 34.11122 31.00152 DYNA EXTERN> -158.74651 -491.17115 0.00000 -265.23931 0.00000 DYNA PRESS> 0.00000 -164.12735 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 -410.93788 250.24695 -661.18483 303.08061 DYNA PROP> 21.37692 -408.63953 257.24849 2.29835 -63.60655 DYNA INTERN> 86.16788 108.09699 0.00000 30.08522 32.58944 DYNA EXTERN> -157.63533 -495.77120 0.00000 -264.71784 0.00000 DYNA PRESS> 0.00000 42.40437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.93788 250.24695 -661.18483 303.08061 DYNA PROP> 21.37692 -409.11755 257.24849 1.82033 -63.60655 DYNA INTERN> 86.16788 108.09699 0.00000 30.08522 32.58944 DYNA EXTERN> -157.63533 -495.77120 0.00000 -264.71784 0.00000 DYNA PRESS> 0.00000 42.40437 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 -411.13647 244.20053 -655.33700 295.75763 DYNA PROP> 21.38882 -408.71527 251.02176 2.42121 92.32521 DYNA INTERN> 86.61137 102.05783 0.00000 33.83868 37.35908 DYNA EXTERN> -146.45161 -504.20289 0.00000 -264.54947 0.00000 DYNA PRESS> 0.00000 -61.55014 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 -411.56170 251.16486 -662.72656 304.19232 DYNA PROP> 20.67353 -408.86148 257.75945 2.70022 505.35897 DYNA INTERN> 82.50045 104.51390 0.00000 30.62766 31.21361 DYNA EXTERN> -151.79984 -492.79678 0.00000 -266.98555 0.00000 DYNA PRESS> 0.00000 -336.90598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.56170 251.16486 -662.72656 304.19232 DYNA PROP> 20.67353 -411.80204 257.75945 -0.24034 505.35897 DYNA INTERN> 82.50045 104.51390 0.00000 30.62766 31.21361 DYNA EXTERN> -151.79984 -492.79678 0.00000 -266.98555 0.00000 DYNA PRESS> 0.00000 -336.90598 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 -411.02486 248.98789 -660.01275 301.55573 DYNA PROP> 21.10388 -408.74250 255.68873 2.28236 387.84469 DYNA INTERN> 84.79213 106.29028 0.00000 35.95688 28.31827 DYNA EXTERN> -160.63403 -485.82039 0.00000 -268.91589 0.00000 DYNA PRESS> 0.00000 -258.56313 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 -411.11288 244.70309 -655.81597 296.36630 DYNA PROP> 20.98835 -408.74508 251.31727 2.36780 -299.56417 DYNA INTERN> 77.51544 108.74880 0.00000 34.75188 33.12385 DYNA EXTERN> -146.95440 -495.74970 0.00000 -267.25184 0.00000 DYNA PRESS> 0.00000 199.70945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.09114 245.28147 -656.37262 297.06679 AVER PROP> 21.30363 -408.76375 252.26470 2.32739 250.31921 AVER INTERN> 84.43348 108.12161 0.00000 34.12865 35.33175 AVER EXTERN> -159.23765 -491.60772 0.00000 -267.54274 0.00000 AVER PRESS> 0.00000 -166.87948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 988.00000 0.31121 8.45192 8.65248 10.23634 FLUC PROP> 0.55522 0.07043 8.25674 0.32436 314.62103 FLUC INTERN> 6.45044 7.19921 0.00000 4.13981 4.28586 FLUC EXTERN> 7.01639 7.87235 0.00000 2.69144 0.00000 FLUC PRESS> 0.00000 209.74735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35248895E-05 2.35248895E-05 E AT STEP 0 : -408.77552 -408.77552 CORR. COEFFICIENT : 9.64185541E-02 9.64185541E-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> 494000 988.00000 -411.11288 244.70309 -655.81597 296.36630 DYNA PROP> 20.98835 -408.63359 251.31727 2.47929 -299.56417 DYNA INTERN> 77.51544 108.74880 0.00000 34.75188 33.12385 DYNA EXTERN> -146.95440 -495.74970 0.00000 -267.25184 0.00000 DYNA PRESS> 0.00000 199.70945 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 -410.76261 233.45851 -644.22112 282.74769 DYNA PROP> 21.40815 -408.97104 240.61807 1.79157 583.37363 DYNA INTERN> 80.66273 121.60716 0.00000 33.99330 38.08911 DYNA EXTERN> -170.79065 -474.66605 0.00000 -273.11673 0.00000 DYNA PRESS> 0.00000 -388.91575 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 -411.13578 242.03996 -653.17574 293.14091 DYNA PROP> 20.95905 -408.91067 248.82659 2.22511 304.36087 DYNA INTERN> 80.54118 115.77124 0.00000 37.43659 29.66327 DYNA EXTERN> -159.09673 -486.49145 0.00000 -270.99984 0.00000 DYNA PRESS> 0.00000 -202.90725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.13578 242.03996 -653.17574 293.14091 DYNA PROP> 20.95905 -409.95292 248.82659 1.18286 304.36087 DYNA INTERN> 80.54118 115.77124 0.00000 37.43659 29.66327 DYNA EXTERN> -159.09673 -486.49145 0.00000 -270.99984 0.00000 DYNA PRESS> 0.00000 -202.90725 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 -410.53083 235.82953 -646.36036 285.61930 DYNA PROP> 21.60761 -408.84180 242.95888 1.68902 480.43583 DYNA INTERN> 94.82149 103.57898 0.00000 35.35943 38.21245 DYNA EXTERN> -153.38446 -496.33917 0.00000 -268.60908 0.00000 DYNA PRESS> 0.00000 -320.29055 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 -411.09153 240.72269 -651.81422 291.54553 DYNA PROP> 20.71375 -408.68605 247.42585 2.40547 338.23985 DYNA INTERN> 81.09561 118.09631 0.00000 29.63186 42.88995 DYNA EXTERN> -155.41562 -503.66276 0.00000 -264.44956 0.00000 DYNA PRESS> 0.00000 -225.49324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.09153 240.72269 -651.81422 291.54553 DYNA PROP> 20.71375 -408.61989 247.42585 2.47164 338.23985 DYNA INTERN> 81.09561 118.09631 0.00000 29.63186 42.88995 DYNA EXTERN> -155.41562 -503.66276 0.00000 -264.44956 0.00000 DYNA PRESS> 0.00000 -225.49324 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 -411.22260 259.11803 -670.34063 313.82461 DYNA PROP> 20.49582 -408.63712 265.61015 2.58548 -54.91178 DYNA INTERN> 85.65907 92.30376 0.00000 36.45322 38.70738 DYNA EXTERN> -155.88755 -503.46232 0.00000 -264.11419 0.00000 DYNA PRESS> 0.00000 36.60786 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 -411.64725 252.81995 -664.46720 306.19683 DYNA PROP> 19.51454 -408.67519 258.91930 2.97206 269.65723 DYNA INTERN> 68.79864 109.48590 0.00000 41.49783 32.91954 DYNA EXTERN> -152.87198 -497.73388 0.00000 -266.56324 0.00000 DYNA PRESS> 0.00000 -179.77149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.64725 252.81995 -664.46720 306.19683 DYNA PROP> 19.51454 -409.26630 258.91930 2.38095 269.65723 DYNA INTERN> 68.79864 109.48590 0.00000 41.49783 32.91954 DYNA EXTERN> -152.87198 -497.73388 0.00000 -266.56324 0.00000 DYNA PRESS> 0.00000 -179.77149 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 -410.99577 245.15273 -656.14850 296.91087 DYNA PROP> 20.74644 -408.74158 251.78382 2.25419 596.28841 DYNA INTERN> 80.51905 107.87163 0.00000 33.19493 34.17357 DYNA EXTERN> -156.68759 -488.18304 0.00000 -267.03705 0.00000 DYNA PRESS> 0.00000 -397.52561 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 -411.23732 256.71362 -667.95094 310.91256 DYNA PROP> 20.85129 -408.79011 263.11892 2.44722 64.47222 DYNA INTERN> 80.01824 107.78271 0.00000 32.01083 37.76489 DYNA EXTERN> -165.20174 -491.22894 0.00000 -269.09693 0.00000 DYNA PRESS> 0.00000 -42.98148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23732 256.71362 -667.95094 310.91256 DYNA PROP> 20.85129 -411.11543 263.11892 0.12190 64.47222 DYNA INTERN> 80.01824 107.78271 0.00000 32.01083 37.76489 DYNA EXTERN> -165.20174 -491.22894 0.00000 -269.09693 0.00000 DYNA PRESS> 0.00000 -42.98148 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 -411.13104 246.80860 -657.93965 298.91634 DYNA PROP> 20.72494 -408.92572 253.55866 2.20532 149.28589 DYNA INTERN> 82.48417 102.66154 0.00000 39.18608 37.74924 DYNA EXTERN> -158.30526 -490.86039 0.00000 -270.85503 0.00000 DYNA PRESS> 0.00000 -99.52393 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 -410.57797 239.07420 -649.65217 289.54901 DYNA PROP> 21.61540 -408.90684 246.26066 1.67113 408.99158 DYNA INTERN> 84.59368 96.26072 0.00000 33.94262 44.27688 DYNA EXTERN> -154.23021 -481.83719 0.00000 -272.65868 0.00000 DYNA PRESS> 0.00000 -272.66105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.05516 245.61066 -656.66582 297.46548 AVER PROP> 20.93493 -408.81593 252.32916 2.23923 247.56194 AVER INTERN> 81.99250 106.66415 0.00000 36.73714 35.72313 AVER EXTERN> -158.94824 -490.35394 0.00000 -268.48054 0.00000 AVER PRESS> 0.00000 -165.04129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 990.00000 0.34042 9.02455 9.21672 10.92986 FLUC PROP> 0.56827 0.10315 8.82834 0.35312 265.02348 FLUC INTERN> 6.19661 7.92528 0.00000 4.27631 4.13066 FLUC EXTERN> 7.16516 8.43003 0.00000 2.95554 0.00000 FLUC PRESS> 0.00000 176.68232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.05672544E-05 7.05672544E-05 E AT STEP 0 : -408.85125 -408.85125 CORR. COEFFICIENT : 0.19748460 0.19748460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.57797 239.07420 -649.65217 289.54901 DYNA PROP> 21.61540 -407.60989 246.26066 2.96808 408.99158 DYNA INTERN> 84.59368 96.26072 0.00000 33.94262 44.27688 DYNA EXTERN> -154.23021 -481.83719 0.00000 -272.65868 0.00000 DYNA PRESS> 0.00000 -272.66105 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 -411.45061 238.82436 -650.27497 289.24641 DYNA PROP> 20.82598 -408.98734 245.28018 2.46327 204.80265 DYNA INTERN> 75.89650 102.30812 0.00000 41.31032 46.79812 DYNA EXTERN> -150.67289 -494.94964 0.00000 -270.96550 0.00000 DYNA PRESS> 0.00000 -136.53510 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 -411.44599 243.31901 -654.76499 294.69000 DYNA PROP> 20.55837 -408.95583 249.75064 2.49016 159.37480 DYNA INTERN> 78.28421 108.40116 0.00000 37.90595 41.99331 DYNA EXTERN> -166.97844 -481.24877 0.00000 -273.12241 0.00000 DYNA PRESS> 0.00000 -106.24987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.44599 243.31901 -654.76499 294.69000 DYNA PROP> 20.55837 -409.03342 249.75064 2.41257 159.37480 DYNA INTERN> 78.28421 108.40116 0.00000 37.90595 41.99331 DYNA EXTERN> -166.97844 -481.24877 0.00000 -273.12241 0.00000 DYNA PRESS> 0.00000 -106.24987 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 -411.04355 244.56816 -655.61171 296.20288 DYNA PROP> 21.28688 -408.88150 251.38062 2.16205 409.13792 DYNA INTERN> 83.92555 110.01570 0.00000 32.62126 31.53390 DYNA EXTERN> -174.62486 -468.38448 0.00000 -270.69877 0.00000 DYNA PRESS> 0.00000 -272.75861 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 -410.85733 231.90241 -642.75975 280.86306 DYNA PROP> 21.38815 -408.81144 238.83074 2.04590 556.46487 DYNA INTERN> 89.19979 105.86060 0.00000 41.18338 36.64235 DYNA EXTERN> -160.67919 -487.70360 0.00000 -267.26307 0.00000 DYNA PRESS> 0.00000 -370.97658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.85733 231.90241 -642.75975 280.86306 DYNA PROP> 21.38815 -408.44834 238.83074 2.40899 556.46487 DYNA INTERN> 89.19979 105.86060 0.00000 41.18338 36.64235 DYNA EXTERN> -160.67919 -487.70360 0.00000 -267.26307 0.00000 DYNA PRESS> 0.00000 -370.97658 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 -410.58813 230.60696 -641.19509 279.29411 DYNA PROP> 21.32695 -408.67602 237.46756 1.91211 -230.03449 DYNA INTERN> 79.29511 115.51190 0.00000 46.94934 31.68859 DYNA EXTERN> -168.43121 -477.60781 0.00000 -268.60101 0.00000 DYNA PRESS> 0.00000 153.35633 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 -411.48928 245.84242 -657.33170 297.74616 DYNA PROP> 20.12750 -408.56692 252.11578 2.92236 99.94895 DYNA INTERN> 81.61854 118.23613 0.00000 34.76538 31.26445 DYNA EXTERN> -165.49926 -497.01670 0.00000 -260.70023 0.00000 DYNA PRESS> 0.00000 -66.63263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.48928 245.84242 -657.33170 297.74616 DYNA PROP> 20.12750 -410.29856 252.11578 1.19073 99.94895 DYNA INTERN> 81.61854 118.23613 0.00000 34.76538 31.26445 DYNA EXTERN> -165.49926 -497.01670 0.00000 -260.70023 0.00000 DYNA PRESS> 0.00000 -66.63263 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 -411.04346 251.41931 -662.46277 304.50048 DYNA PROP> 21.46691 -408.51367 258.30890 2.52979 -66.64359 DYNA INTERN> 82.02643 105.95585 0.00000 31.97122 38.80404 DYNA EXTERN> -163.51296 -494.90210 0.00000 -262.80527 0.00000 DYNA PRESS> 0.00000 44.42906 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 -410.29773 244.39909 -654.69683 295.99812 DYNA PROP> 22.15156 -408.66636 251.83798 1.63137 -127.93633 DYNA INTERN> 78.22690 112.83418 0.00000 40.51819 37.19148 DYNA EXTERN> -160.84117 -500.90544 0.00000 -261.72097 0.00000 DYNA PRESS> 0.00000 85.29089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29773 244.39909 -654.69683 295.99812 DYNA PROP> 22.15156 -405.94008 251.83798 4.35766 -127.93633 DYNA INTERN> 78.22690 112.83418 0.00000 40.51819 37.19148 DYNA EXTERN> -160.84117 -500.90544 0.00000 -261.72097 0.00000 DYNA PRESS> 0.00000 85.29089 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 -411.68832 247.59070 -659.27902 299.86356 DYNA PROP> 20.07021 -408.72533 253.90610 2.96299 337.98627 DYNA INTERN> 70.92537 119.79144 0.00000 33.76480 34.82404 DYNA EXTERN> -156.29712 -491.81066 0.00000 -270.47688 0.00000 DYNA PRESS> 0.00000 -225.32418 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 -411.01455 247.79967 -658.81423 300.11665 DYNA PROP> 21.47280 -408.83939 254.78922 2.17516 400.99348 DYNA INTERN> 90.36227 100.86691 0.00000 31.84913 28.92667 DYNA EXTERN> -164.77888 -474.56569 0.00000 -271.47464 0.00000 DYNA PRESS> 0.00000 -267.32899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.04328 245.14794 -656.19122 296.90506 AVER PROP> 20.94783 -408.78888 251.91150 2.25441 247.35605 AVER INTERN> 80.22695 109.67206 0.00000 35.92085 36.67155 AVER EXTERN> -161.78859 -488.76352 0.00000 -268.13052 0.00000 AVER PRESS> 0.00000 -164.90403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 992.00000 0.36116 9.24611 9.38867 11.19821 FLUC PROP> 0.57918 0.16847 9.11091 0.36439 271.00611 FLUC INTERN> 5.94548 7.09846 0.00000 4.20093 4.05809 FLUC EXTERN> 6.40403 8.98303 0.00000 4.64049 0.00000 FLUC PRESS> 0.00000 180.67074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.87862332E-04 3.87862332E-04 E AT STEP 0 : -408.98300 -408.98300 CORR. COEFFICIENT : 0.66461591 0.66461591 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.01455 247.79967 -658.81423 300.11665 DYNA PROP> 21.47280 -409.09215 254.78922 1.92240 400.99348 DYNA INTERN> 90.36227 100.86691 0.00000 31.84913 28.92667 DYNA EXTERN> -164.77888 -474.56569 0.00000 -271.47464 0.00000 DYNA PRESS> 0.00000 -267.32899 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 -411.47341 248.73794 -660.21135 301.25301 DYNA PROP> 20.57724 -408.90896 255.35024 2.56445 45.33511 DYNA INTERN> 77.83705 112.15679 0.00000 28.00465 31.50886 DYNA EXTERN> -154.81104 -483.82610 0.00000 -271.08156 0.00000 DYNA PRESS> 0.00000 -30.22340 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 -411.47280 240.49596 -651.96876 291.27093 DYNA PROP> 20.57240 -409.07665 247.22661 2.39615 247.44416 DYNA INTERN> 75.76046 106.09021 0.00000 42.06609 36.34740 DYNA EXTERN> -154.60494 -485.45666 0.00000 -272.17132 0.00000 DYNA PRESS> 0.00000 -164.96278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47280 240.49596 -651.96876 291.27093 DYNA PROP> 20.57240 -410.81044 247.22661 0.66236 247.44416 DYNA INTERN> 75.76046 106.09021 0.00000 42.06609 36.34740 DYNA EXTERN> -154.60494 -485.45666 0.00000 -272.17132 0.00000 DYNA PRESS> 0.00000 -164.96278 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 -410.97810 242.81954 -653.79764 294.08508 DYNA PROP> 21.04738 -408.88411 249.73095 2.09398 171.99514 DYNA INTERN> 81.09941 107.84342 0.00000 33.39538 37.36642 DYNA EXTERN> -161.58181 -478.53125 0.00000 -273.38920 0.00000 DYNA PRESS> 0.00000 -114.66343 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 -411.50740 251.69132 -663.19872 304.82993 DYNA PROP> 19.36160 -408.71840 257.90118 2.78899 151.19076 DYNA INTERN> 74.41521 104.04345 0.00000 31.12294 33.76054 DYNA EXTERN> -147.55259 -489.52011 0.00000 -269.46816 0.00000 DYNA PRESS> 0.00000 -100.79384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.50740 251.69132 -663.19872 304.82993 DYNA PROP> 19.36160 -410.67990 257.90118 0.82749 151.19076 DYNA INTERN> 74.41521 104.04345 0.00000 31.12294 33.76054 DYNA EXTERN> -147.55259 -489.52011 0.00000 -269.46816 0.00000 DYNA PRESS> 0.00000 -100.79384 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 -410.42733 246.52489 -656.95222 298.57273 DYNA PROP> 21.37359 -408.65149 253.50140 1.77584 -6.60825 DYNA INTERN> 84.93135 111.35528 0.00000 32.03680 31.17149 DYNA EXTERN> -154.47635 -491.37211 0.00000 -270.59867 0.00000 DYNA PRESS> 0.00000 4.40550 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 -410.66007 252.29742 -662.95749 305.56399 DYNA PROP> 21.40942 -408.70131 259.09062 1.95876 411.88561 DYNA INTERN> 84.58013 114.45997 0.00000 24.44665 25.80398 DYNA EXTERN> -169.11375 -473.34341 0.00000 -269.79107 0.00000 DYNA PRESS> 0.00000 -274.59041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66007 252.29742 -662.95749 305.56399 DYNA PROP> 21.40942 -408.33546 259.09062 2.32461 411.88561 DYNA INTERN> 84.58013 114.45997 0.00000 24.44665 25.80398 DYNA EXTERN> -169.11375 -473.34341 0.00000 -269.79107 0.00000 DYNA PRESS> 0.00000 -274.59041 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 -411.06358 229.68571 -640.74929 278.17836 DYNA PROP> 20.79646 -408.72570 236.36080 2.33788 545.47914 DYNA INTERN> 83.77410 118.35284 0.00000 29.96973 40.75300 DYNA EXTERN> -173.52809 -468.29838 0.00000 -271.77249 0.00000 DYNA PRESS> 0.00000 -363.65276 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 -410.75378 239.27130 -650.02508 289.78771 DYNA PROP> 21.31457 -408.77709 246.25672 1.97670 184.26304 DYNA INTERN> 89.23266 105.49038 0.00000 31.72709 37.40416 DYNA EXTERN> -155.14595 -487.29881 0.00000 -271.43462 0.00000 DYNA PRESS> 0.00000 -122.84203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.75378 239.27130 -650.02508 289.78771 DYNA PROP> 21.31457 -410.00048 246.25672 0.75330 184.26304 DYNA INTERN> 89.23266 105.49038 0.00000 31.72709 37.40416 DYNA EXTERN> -155.14595 -487.29881 0.00000 -271.43462 0.00000 DYNA PRESS> 0.00000 -122.84203 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 -410.73633 231.61024 -642.34657 280.50921 DYNA PROP> 21.64895 -408.76018 238.69528 1.97615 571.97323 DYNA INTERN> 94.40408 96.00123 0.00000 34.03479 39.05178 DYNA EXTERN> -153.22816 -482.56675 0.00000 -270.04354 0.00000 DYNA PRESS> 0.00000 -381.31549 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 -410.64113 238.17841 -648.81954 288.46409 DYNA PROP> 21.29948 -408.84297 245.39162 1.79816 179.89302 DYNA INTERN> 89.69892 110.62659 0.00000 24.23007 35.27766 DYNA EXTERN> -159.76616 -479.88905 0.00000 -268.99758 0.00000 DYNA PRESS> 0.00000 -119.92868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.03957 243.70512 -654.74469 295.15763 AVER PROP> 20.94335 -408.78783 250.46268 2.25174 268.49901 AVER INTERN> 80.71093 107.78883 0.00000 32.51236 36.05843 AVER EXTERN> -159.48709 -481.14763 0.00000 -271.18052 0.00000 AVER PRESS> 0.00000 -178.99934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 994.00000 0.38617 8.32434 8.56147 10.08182 FLUC PROP> 0.65463 0.13072 8.10616 0.38582 227.40128 FLUC INTERN> 6.05192 6.63534 0.00000 4.21200 4.21329 FLUC EXTERN> 6.48103 5.91054 0.00000 1.63534 0.00000 FLUC PRESS> 0.00000 151.60085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.65343517E-04 2.65343517E-04 E AT STEP 0 : -408.92064 -408.92064 CORR. COEFFICIENT : 0.58596280 0.58596280 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.64113 238.17841 -648.81954 288.46409 DYNA PROP> 21.29948 -410.39847 245.39162 0.24266 179.89302 DYNA INTERN> 89.69892 110.62659 0.00000 24.23007 35.27766 DYNA EXTERN> -159.76616 -479.88905 0.00000 -268.99758 0.00000 DYNA PRESS> 0.00000 -119.92868 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 -410.50369 238.09154 -648.59523 288.35888 DYNA PROP> 21.90611 -408.81812 245.42592 1.68556 195.53739 DYNA INTERN> 87.24883 109.33876 0.00000 32.64115 32.61219 DYNA EXTERN> -162.11247 -477.64168 0.00000 -270.68201 0.00000 DYNA PRESS> 0.00000 -130.35826 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 -411.04654 246.92127 -657.96781 299.05279 DYNA PROP> 20.96909 -408.82966 253.79358 2.21688 23.25525 DYNA INTERN> 80.58708 99.25447 0.00000 36.25354 42.10441 DYNA EXTERN> -155.96667 -490.07657 0.00000 -270.12406 0.00000 DYNA PRESS> 0.00000 -15.50350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.04654 246.92127 -657.96781 299.05279 DYNA PROP> 20.96909 -411.31360 253.79358 -0.26706 23.25525 DYNA INTERN> 80.58708 99.25447 0.00000 36.25354 42.10441 DYNA EXTERN> -155.96667 -490.07657 0.00000 -270.12406 0.00000 DYNA PRESS> 0.00000 -15.50350 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 -410.82651 253.30727 -664.13379 306.78705 DYNA PROP> 21.48432 -408.93977 260.56265 1.88674 38.88863 DYNA INTERN> 79.20005 99.82947 0.00000 35.13796 34.03481 DYNA EXTERN> -153.74076 -487.80092 0.00000 -270.79440 0.00000 DYNA PRESS> 0.00000 -25.92576 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 -410.81350 234.80866 -645.62217 284.38290 DYNA PROP> 21.59146 -408.72216 241.97456 2.09135 -44.37839 DYNA INTERN> 84.04485 106.04014 0.00000 37.10994 35.08814 DYNA EXTERN> -162.28710 -473.17079 0.00000 -272.44735 0.00000 DYNA PRESS> 0.00000 29.58560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.81350 234.80866 -645.62217 284.38290 DYNA PROP> 21.59146 -408.45075 241.97456 2.36276 -44.37839 DYNA INTERN> 84.04485 106.04014 0.00000 37.10994 35.08814 DYNA EXTERN> -162.28710 -473.17079 0.00000 -272.44735 0.00000 DYNA PRESS> 0.00000 29.58560 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 -411.13779 247.90175 -659.03954 300.24028 DYNA PROP> 20.85610 -408.69074 254.67212 2.44704 247.24619 DYNA INTERN> 82.54920 110.48437 0.00000 31.83543 30.75799 DYNA EXTERN> -159.57875 -483.42991 0.00000 -271.65787 0.00000 DYNA PRESS> 0.00000 -164.83079 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 -410.13816 234.67712 -644.81528 284.22358 DYNA PROP> 22.67950 -408.56598 242.24802 1.57218 -128.85879 DYNA INTERN> 93.28262 106.66310 0.00000 32.87926 33.27264 DYNA EXTERN> -149.58811 -493.52277 0.00000 -267.80202 0.00000 DYNA PRESS> 0.00000 85.90586 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> 497600 995.20000 -410.13816 234.67712 -644.81528 284.22358 DYNA PROP> 22.67950 -408.04782 242.24802 2.09034 -128.85879 DYNA INTERN> 93.28262 106.66310 0.00000 32.87926 33.27264 DYNA EXTERN> -149.58811 -493.52277 0.00000 -267.80202 0.00000 DYNA PRESS> 0.00000 85.90586 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 -411.55653 248.41442 -659.97095 300.86119 DYNA PROP> 19.75793 -408.55533 254.67963 3.00120 337.07345 DYNA INTERN> 79.28308 105.57682 0.00000 34.69896 30.95064 DYNA EXTERN> -159.89081 -477.25881 0.00000 -273.33082 0.00000 DYNA PRESS> 0.00000 -224.71563 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 -411.07613 251.07711 -662.15323 304.08603 DYNA PROP> 20.71146 -408.58079 257.74118 2.49534 546.67262 DYNA INTERN> 83.65383 98.18201 0.00000 44.41423 29.86853 DYNA EXTERN> -161.86202 -484.79155 0.00000 -271.61826 0.00000 DYNA PRESS> 0.00000 -364.44841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.07613 251.07711 -662.15323 304.08603 DYNA PROP> 20.71146 -407.09453 257.74118 3.98160 546.67262 DYNA INTERN> 83.65383 98.18201 0.00000 44.41423 29.86853 DYNA EXTERN> -161.86202 -484.79155 0.00000 -271.61826 0.00000 DYNA PRESS> 0.00000 -364.44841 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 -411.13585 243.46969 -654.60554 294.87249 DYNA PROP> 21.07265 -408.61002 250.21672 2.52583 288.76658 DYNA INTERN> 86.22508 100.86728 0.00000 48.20801 29.87292 DYNA EXTERN> -159.14246 -490.81191 0.00000 -269.82446 0.00000 DYNA PRESS> 0.00000 -192.51105 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 -410.85326 243.07386 -653.92712 294.39309 DYNA PROP> 20.65963 -408.52925 249.98738 2.32401 59.68657 DYNA INTERN> 80.72072 105.57623 0.00000 40.54585 36.64643 DYNA EXTERN> -160.40752 -489.75696 0.00000 -267.25186 0.00000 DYNA PRESS> 0.00000 -39.79105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.97870 243.83164 -654.81034 295.31086 AVER PROP> 21.05382 -408.68363 250.71270 2.29507 251.71921 AVER INTERN> 81.48835 105.99435 0.00000 36.10647 35.33998 AVER EXTERN> -160.90869 -482.25485 0.00000 -270.57594 0.00000 AVER PRESS> 0.00000 -167.81281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 996.00000 0.37667 9.15429 9.36927 11.08700 FLUC PROP> 0.64213 0.11665 8.95307 0.39341 272.52254 FLUC INTERN> 6.14842 6.13853 0.00000 4.52603 4.24432 FLUC EXTERN> 5.67471 7.52732 0.00000 2.29764 0.00000 FLUC PRESS> 0.00000 181.68169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.86041126E-04 2.86041126E-04 E AT STEP 0 : -408.82680 -408.82680 CORR. COEFFICIENT : 0.70783870 0.70783870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.85326 243.07386 -653.92712 294.39309 DYNA PROP> 20.65963 -407.08462 249.98738 3.76864 59.68657 DYNA INTERN> 80.72072 105.57623 0.00000 40.54585 36.64643 DYNA EXTERN> -160.40752 -489.75696 0.00000 -267.25186 0.00000 DYNA PRESS> 0.00000 -39.79105 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 -410.66248 228.50834 -639.17082 276.75241 DYNA PROP> 21.19236 -408.59356 235.61629 2.06892 418.71042 DYNA INTERN> 91.62090 115.70163 0.00000 41.60749 30.36918 DYNA EXTERN> -167.70203 -482.14964 0.00000 -268.61836 0.00000 DYNA PRESS> 0.00000 -279.14028 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 -411.05635 245.31137 -656.36772 297.10300 DYNA PROP> 20.28038 -408.65187 252.02136 2.40448 266.94204 DYNA INTERN> 73.73414 105.36983 0.00000 39.07161 34.43160 DYNA EXTERN> -145.35783 -491.50151 0.00000 -272.11556 0.00000 DYNA PRESS> 0.00000 -177.96136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.05635 245.31137 -656.36772 297.10300 DYNA PROP> 20.28038 -407.45557 252.02136 3.60078 266.94204 DYNA INTERN> 73.73414 105.36983 0.00000 39.07161 34.43160 DYNA EXTERN> -145.35783 -491.50151 0.00000 -272.11556 0.00000 DYNA PRESS> 0.00000 -177.96136 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 -410.54178 235.38516 -645.92693 285.08111 DYNA PROP> 21.28096 -408.68327 242.46067 1.85851 -151.28213 DYNA INTERN> 83.79675 114.65468 0.00000 34.80207 34.84749 DYNA EXTERN> -148.27372 -490.67787 0.00000 -275.07632 0.00000 DYNA PRESS> 0.00000 100.85475 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 -410.58381 228.29835 -638.88216 276.49809 DYNA PROP> 21.22753 -408.81861 235.33399 1.76521 659.90496 DYNA INTERN> 77.28021 114.05737 0.00000 46.15638 43.82746 DYNA EXTERN> -156.22510 -488.18222 0.00000 -275.79627 0.00000 DYNA PRESS> 0.00000 -439.93664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58381 228.29835 -638.88216 276.49809 DYNA PROP> 21.22753 -409.33988 235.33399 1.24393 659.90496 DYNA INTERN> 77.28021 114.05737 0.00000 46.15638 43.82746 DYNA EXTERN> -156.22510 -488.18222 0.00000 -275.79627 0.00000 DYNA PRESS> 0.00000 -439.93664 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 -411.22532 244.41068 -655.63600 296.01215 DYNA PROP> 19.50112 -408.69253 250.75423 2.53279 235.05253 DYNA INTERN> 80.47499 110.36543 0.00000 32.58458 39.47340 DYNA EXTERN> -151.60421 -495.34309 0.00000 -271.58711 0.00000 DYNA PRESS> 0.00000 -156.70169 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 -410.99158 250.74115 -661.73273 303.67915 DYNA PROP> 20.08170 -408.79842 257.20938 2.19316 -28.07633 DYNA INTERN> 73.79805 105.97704 0.00000 34.48113 35.44347 DYNA EXTERN> -140.87280 -501.42948 0.00000 -269.13015 0.00000 DYNA PRESS> 0.00000 18.71755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99158 250.74115 -661.73273 303.67915 DYNA PROP> 20.08170 -411.24928 257.20938 -0.25770 -28.07633 DYNA INTERN> 73.79805 105.97704 0.00000 34.48113 35.44347 DYNA EXTERN> -140.87280 -501.42948 0.00000 -269.13015 0.00000 DYNA PRESS> 0.00000 18.71755 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 -410.92330 247.01597 -657.93927 299.16749 DYNA PROP> 20.42604 -408.78277 253.65287 2.14053 574.27232 DYNA INTERN> 83.21616 108.74716 0.00000 30.93769 33.55985 DYNA EXTERN> -159.03969 -480.28202 0.00000 -275.07841 0.00000 DYNA PRESS> 0.00000 -382.84822 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 -411.29622 253.74146 -665.03769 307.31291 DYNA PROP> 20.29867 -408.64247 260.10042 2.65375 358.48731 DYNA INTERN> 76.14777 101.17123 0.00000 33.24310 25.62942 DYNA EXTERN> -150.61039 -480.44608 0.00000 -270.17273 0.00000 DYNA PRESS> 0.00000 -238.99154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.29622 253.74146 -665.03769 307.31291 DYNA PROP> 20.29867 -409.08661 260.10042 2.20962 358.48731 DYNA INTERN> 76.14777 101.17123 0.00000 33.24310 25.62942 DYNA EXTERN> -150.61039 -480.44608 0.00000 -270.17273 0.00000 DYNA PRESS> 0.00000 -238.99154 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 -410.82440 237.16600 -647.99040 287.23793 DYNA PROP> 20.83723 -408.81293 243.85432 2.01148 466.45747 DYNA INTERN> 88.05526 105.81841 0.00000 33.03680 39.00814 DYNA EXTERN> -161.09296 -478.31638 0.00000 -274.49967 0.00000 DYNA PRESS> 0.00000 -310.97165 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 -411.56655 259.39661 -670.96316 314.16201 DYNA PROP> 19.65971 -408.82007 265.37910 2.74647 94.80570 DYNA INTERN> 73.10175 103.48687 0.00000 40.55867 28.81399 DYNA EXTERN> -153.13612 -491.99254 0.00000 -271.79578 0.00000 DYNA PRESS> 0.00000 -63.20380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.93862 243.12967 -654.06829 294.46069 AVER PROP> 20.66312 -408.71128 249.80985 2.22734 238.23925 AVER INTERN> 79.41876 108.92254 0.00000 36.72358 34.52200 AVER EXTERN> -154.99578 -486.57803 0.00000 -272.08136 0.00000 AVER PRESS> 0.00000 -158.82616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 998.00000 0.32051 7.94007 8.14792 9.61643 FLUC PROP> 0.58012 0.07984 7.72175 0.34563 257.03134 FLUC INTERN> 5.96432 6.84456 0.00000 4.14175 4.11777 FLUC EXTERN> 6.92652 7.59909 0.00000 2.89460 0.00000 FLUC PRESS> 0.00000 171.35422 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.64221830E-04 -1.64221830E-04 E AT STEP 0 : -408.62909 -408.62909 CORR. COEFFICIENT : -0.59373984 -0.59373984 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.56655 259.39661 -670.96316 314.16201 DYNA PROP> 19.65971 -407.92093 265.37910 3.64561 94.80570 DYNA INTERN> 73.10175 103.48687 0.00000 40.55867 28.81399 DYNA EXTERN> -153.13612 -491.99254 0.00000 -271.79578 0.00000 DYNA PRESS> 0.00000 -63.20380 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 -411.30705 229.32799 -640.63504 277.74511 DYNA PROP> 19.73339 -408.62186 235.38350 2.68519 264.84393 DYNA INTERN> 82.03508 115.00594 0.00000 41.16956 34.35774 DYNA EXTERN> -157.82975 -482.24427 0.00000 -273.12933 0.00000 DYNA PRESS> 0.00000 -176.56262 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 -410.64759 248.59668 -659.24427 301.08192 DYNA PROP> 21.39210 -408.85145 255.49573 1.79614 380.05048 DYNA INTERN> 90.37153 101.64780 0.00000 41.65340 33.78064 DYNA EXTERN> -169.24002 -483.32640 0.00000 -274.13123 0.00000 DYNA PRESS> 0.00000 -253.36699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.64759 248.59668 -659.24427 301.08192 DYNA PROP> 21.39210 -407.22788 255.49573 3.41971 380.05048 DYNA INTERN> 90.37153 101.64780 0.00000 41.65340 33.78064 DYNA EXTERN> -169.24002 -483.32640 0.00000 -274.13123 0.00000 DYNA PRESS> 0.00000 -253.36699 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 -411.15359 247.56141 -658.71500 299.82808 DYNA PROP> 20.23047 -408.73829 253.80810 2.41530 316.74877 DYNA INTERN> 80.29025 110.21248 0.00000 37.40260 30.92357 DYNA EXTERN> -170.72151 -475.06993 0.00000 -271.75247 0.00000 DYNA PRESS> 0.00000 -211.16585 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 -409.88319 232.46473 -642.34792 281.54410 DYNA PROP> 22.15449 -408.55655 239.68067 1.32665 399.24056 DYNA INTERN> 89.95237 110.58930 0.00000 34.74311 33.75456 DYNA EXTERN> -153.51394 -494.93752 0.00000 -262.93581 0.00000 DYNA PRESS> 0.00000 -266.16037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88319 232.46473 -642.34792 281.54410 DYNA PROP> 22.15449 -407.56675 239.68067 2.31644 399.24056 DYNA INTERN> 89.95237 110.58930 0.00000 34.74311 33.75456 DYNA EXTERN> -153.51394 -494.93752 0.00000 -262.93581 0.00000 DYNA PRESS> 0.00000 -266.16037 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 -411.08830 255.54434 -666.63264 309.49642 DYNA PROP> 19.72968 -408.47227 261.58063 2.61604 555.02945 DYNA INTERN> 75.52709 105.48195 0.00000 36.70466 30.64639 DYNA EXTERN> -167.05470 -481.34790 0.00000 -266.59015 0.00000 DYNA PRESS> 0.00000 -370.01964 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 -411.01648 256.62701 -667.64349 310.80767 DYNA PROP> 19.85436 -408.48036 262.68640 2.53612 621.54087 DYNA INTERN> 83.92065 102.05285 0.00000 32.17360 38.00352 DYNA EXTERN> -167.62385 -490.74575 0.00000 -265.42451 0.00000 DYNA PRESS> 0.00000 -414.36058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.01648 256.62701 -667.64349 310.80767 DYNA PROP> 19.85436 -409.87138 262.68640 1.14510 621.54087 DYNA INTERN> 83.92065 102.05285 0.00000 32.17360 38.00352 DYNA EXTERN> -167.62385 -490.74575 0.00000 -265.42451 0.00000 DYNA PRESS> 0.00000 -414.36058 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 -410.33428 241.53945 -651.87372 292.53473 DYNA PROP> 20.93884 -408.56165 248.04085 1.77262 -78.86993 DYNA INTERN> 81.55968 111.20780 0.00000 27.07532 40.15877 DYNA EXTERN> -156.41158 -490.67610 0.00000 -264.78761 0.00000 DYNA PRESS> 0.00000 52.57996 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 -410.23340 250.22154 -660.45494 303.04983 DYNA PROP> 20.43027 -408.46908 256.75738 1.76432 338.73046 DYNA INTERN> 81.49673 107.09437 0.00000 31.72037 36.09785 DYNA EXTERN> -161.27212 -489.34760 0.00000 -266.24454 0.00000 DYNA PRESS> 0.00000 -225.82030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23340 250.22154 -660.45494 303.04983 DYNA PROP> 20.43027 -410.01965 256.75738 0.21376 338.73046 DYNA INTERN> 81.49673 107.09437 0.00000 31.72037 36.09785 DYNA EXTERN> -161.27212 -489.34760 0.00000 -266.24454 0.00000 DYNA PRESS> 0.00000 -225.82030 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 -410.43872 233.50116 -643.93988 282.79935 DYNA PROP> 20.77202 -408.60346 239.97795 1.83526 190.85809 DYNA INTERN> 83.73066 110.19255 0.00000 43.58067 33.17805 DYNA EXTERN> -161.10986 -481.78848 0.00000 -271.72346 0.00000 DYNA PRESS> 0.00000 -127.23872 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 -410.76306 249.83702 -660.60008 302.58413 DYNA PROP> 19.93892 -408.70913 256.10337 2.05393 149.96568 DYNA INTERN> 72.28959 114.21958 0.00000 38.83596 32.96133 DYNA EXTERN> -165.76258 -479.55872 0.00000 -273.58524 0.00000 DYNA PRESS> 0.00000 -99.97712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.75038 243.97979 -654.73016 295.49029 AVER PROP> 20.41981 -408.61409 250.39039 2.13628 254.63557 AVER INTERN> 78.99261 108.64758 0.00000 36.82499 35.14215 AVER EXTERN> -160.61613 -484.99638 0.00000 -268.72498 0.00000 AVER PRESS> 0.00000 -169.75704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1000.00000 0.37999 8.57510 8.78615 10.38553 FLUC PROP> 0.65599 0.13386 8.36521 0.38338 261.12457 FLUC INTERN> 6.08670 7.21365 0.00000 4.02145 4.08130 FLUC EXTERN> 6.71129 7.13424 0.00000 3.99032 0.00000 FLUC PRESS> 0.00000 174.08305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41591349E-04 2.41591349E-04 E AT STEP 0 : -408.73501 -408.73501 CORR. COEFFICIENT : 0.52100741 0.52100741 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.76306 249.83702 -660.60008 302.58413 DYNA PROP> 19.93892 -407.68748 256.10337 3.07558 149.96568 DYNA INTERN> 72.28959 114.21958 0.00000 38.83596 32.96133 DYNA EXTERN> -165.76258 -479.55872 0.00000 -273.58524 0.00000 DYNA PRESS> 0.00000 -99.97712 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 -411.37088 251.13997 -662.51086 304.16218 DYNA PROP> 19.87455 -408.60657 257.12583 2.76432 34.44048 DYNA INTERN> 70.41789 114.91502 0.00000 40.65602 31.21943 DYNA EXTERN> -157.95084 -489.81391 0.00000 -271.95448 0.00000 DYNA PRESS> 0.00000 -22.96032 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 -411.04028 234.66867 -645.70896 284.21335 DYNA PROP> 20.66899 -408.74182 241.07298 2.29846 154.91011 DYNA INTERN> 77.94436 110.32571 0.00000 33.76935 47.07397 DYNA EXTERN> -150.08538 -493.79459 0.00000 -270.94237 0.00000 DYNA PRESS> 0.00000 -103.27340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.04028 234.66867 -645.70896 284.21335 DYNA PROP> 20.66899 -408.70320 241.07298 2.33708 154.91011 DYNA INTERN> 77.94436 110.32571 0.00000 33.76935 47.07397 DYNA EXTERN> -150.08538 -493.79459 0.00000 -270.94237 0.00000 DYNA PRESS> 0.00000 -103.27340 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 -410.90891 256.81278 -667.72169 311.03266 DYNA PROP> 20.54549 -408.71264 263.18013 2.19627 249.56639 DYNA INTERN> 78.40007 101.20545 0.00000 33.30265 30.81796 DYNA EXTERN> -150.55045 -490.54727 0.00000 -270.35010 0.00000 DYNA PRESS> 0.00000 -166.37759 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 -411.22774 245.13556 -656.36331 296.89008 DYNA PROP> 19.72836 -408.54352 251.12042 2.68423 548.71830 DYNA INTERN> 69.90165 108.29002 0.00000 38.13160 37.07219 DYNA EXTERN> -162.36204 -478.26891 0.00000 -269.12782 0.00000 DYNA PRESS> 0.00000 -365.81220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.22774 245.13556 -656.36331 296.89008 DYNA PROP> 19.72836 -408.66809 251.12042 2.55965 548.71830 DYNA INTERN> 69.90165 108.29002 0.00000 38.13160 37.07219 DYNA EXTERN> -162.36204 -478.26891 0.00000 -269.12782 0.00000 DYNA PRESS> 0.00000 -365.81220 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 -410.41806 245.40399 -655.82204 297.21517 DYNA PROP> 20.77314 -408.39278 252.01168 2.02528 -63.58760 DYNA INTERN> 76.22677 100.03016 0.00000 36.56965 39.00593 DYNA EXTERN> -151.06183 -491.12637 0.00000 -265.46637 0.00000 DYNA PRESS> 0.00000 42.39173 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 -410.73800 229.77145 -640.50945 278.28220 DYNA PROP> 20.29037 -408.45281 236.22454 2.28519 225.78107 DYNA INTERN> 82.89760 115.90462 0.00000 43.87861 31.82263 DYNA EXTERN> -164.94885 -476.55691 0.00000 -273.50716 0.00000 DYNA PRESS> 0.00000 -150.52071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.73800 229.77145 -640.50945 278.28220 DYNA PROP> 20.29037 -408.10574 236.22454 2.63225 225.78107 DYNA INTERN> 82.89760 115.90462 0.00000 43.87861 31.82263 DYNA EXTERN> -164.94885 -476.55691 0.00000 -273.50716 0.00000 DYNA PRESS> 0.00000 -150.52071 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 -411.57022 242.38350 -653.95371 293.55698 DYNA PROP> 19.51345 -408.45888 248.13775 3.11133 278.68277 DYNA INTERN> 65.69856 117.12729 0.00000 43.61531 34.06438 DYNA EXTERN> -147.63681 -494.05909 0.00000 -272.76335 0.00000 DYNA PRESS> 0.00000 -185.78852 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 -410.97711 246.71090 -657.68802 298.79801 DYNA PROP> 19.76328 -408.54972 252.95218 2.42739 419.87567 DYNA INTERN> 73.17469 109.33138 0.00000 39.56535 30.69408 DYNA EXTERN> -157.97971 -475.79065 0.00000 -276.68315 0.00000 DYNA PRESS> 0.00000 -279.91711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03618 OLD TEMPERATURE - 298.7980 NEW TEMPERATURE - 320.8085 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3867583 VELOCITY : -1.03982945E-14 2.00321906E-14 8.26892443E-04 ANGULAR MOMENTUM : -186.56982 -83.846063 2.08249214E-10 KINETIC ENERGY : 1.20243291E-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> 500800 1001.60000 -392.83548 264.85253 -657.68802 320.76981 DYNA PROP> 19.76328 -390.75250 271.10116 2.08299 422.52028 DYNA INTERN> 73.17469 109.33138 0.00000 39.56535 30.69408 DYNA EXTERN> -157.97971 -475.79065 0.00000 -276.68315 0.00000 DYNA PRESS> 0.00000 -281.68019 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 -391.85108 251.21186 -643.06294 304.24924 DYNA PROP> 21.75338 -390.11637 258.55921 1.73471 466.80942 DYNA INTERN> 93.62529 118.46889 0.00000 32.02844 39.05701 DYNA EXTERN> -168.74887 -483.94134 0.00000 -273.55236 0.00000 DYNA PRESS> 0.00000 -311.20628 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 -391.84172 246.32622 -638.16795 298.33212 DYNA PROP> 22.38902 -390.08178 253.95707 1.75994 522.20295 DYNA INTERN> 92.28627 123.54658 0.00000 30.72534 34.56611 DYNA EXTERN> -159.68985 -486.27775 0.00000 -273.32464 0.00000 DYNA PRESS> 0.00000 -348.13530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.08678 245.02195 -652.10872 296.75247 AVER PROP> 20.47290 -404.89854 251.58912 2.18824 250.68308 AVER INTERN> 77.57377 110.85470 0.00000 37.34898 34.83729 AVER EXTERN> -156.20030 -484.36170 0.00000 -272.16146 0.00000 AVER PRESS> 0.00000 -167.12205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1002.00000 7.37950 9.69617 9.59516 11.74329 FLUC PROP> 0.69187 7.43155 9.58249 0.39473 306.04600 FLUC INTERN> 6.45569 7.61037 0.00000 4.35566 4.38893 FLUC EXTERN> 9.22199 7.22662 0.00000 2.92359 0.00000 FLUC PRESS> 0.00000 204.03067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80719483E-02 1.80719483E-02 E AT STEP 0 : -413.94355 -413.94355 CORR. COEFFICIENT : 0.70199660 0.70199660 VELOCITIES HAVE BEEN SCALED - 0.97798 OLD TEMPERATURE - 298.3321 NEW TEMPERATURE - 285.3393 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3918715 VELOCITY : 2.69872195E-15 2.81450547E-15 -1.87731910E-03 ANGULAR MOMENTUM : 19.326869 -14.471235 -2.91995429E-11 KINETIC ENERGY : 6.19782066E-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> 501000 1002.00000 -402.57623 235.59171 -638.16795 285.33127 DYNA PROP> 22.38902 -400.03080 243.21958 2.54543 520.82551 DYNA INTERN> 92.28627 123.54658 0.00000 30.72534 34.56611 DYNA EXTERN> -159.68985 -486.27775 0.00000 -273.32464 0.00000 DYNA PRESS> 0.00000 -347.21701 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 -403.60132 258.17935 -661.78067 312.68775 DYNA PROP> 20.12778 -400.92835 264.58010 2.67297 683.24116 DYNA INTERN> 78.94056 106.84420 0.00000 33.89581 34.72284 DYNA EXTERN> -168.98859 -475.09445 0.00000 -272.10103 0.00000 DYNA PRESS> 0.00000 -455.49411 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 -402.66865 235.02509 -637.69374 284.64502 DYNA PROP> 21.78271 -401.03585 242.57721 1.63280 690.63360 DYNA INTERN> 86.77292 117.15896 0.00000 33.00328 38.30755 DYNA EXTERN> -151.47349 -489.31720 0.00000 -272.14576 0.00000 DYNA PRESS> 0.00000 -460.42240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.66865 235.02509 -637.69374 284.64502 DYNA PROP> 21.78271 -401.66009 242.57721 1.00856 690.63360 DYNA INTERN> 86.77292 117.15896 0.00000 33.00328 38.30755 DYNA EXTERN> -151.47349 -489.31720 0.00000 -272.14576 0.00000 DYNA PRESS> 0.00000 -460.42240 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 -403.20175 242.13803 -645.33979 293.25969 DYNA PROP> 21.47975 -400.95582 249.12757 2.24594 -24.53681 DYNA INTERN> 90.29574 104.83235 0.00000 35.16565 36.11944 DYNA EXTERN> -161.83596 -476.80409 0.00000 -273.11292 0.00000 DYNA PRESS> 0.00000 16.35787 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 -402.58926 241.15374 -643.74300 292.06758 DYNA PROP> 22.05512 -400.98837 248.64645 1.60089 546.20377 DYNA INTERN> 85.58673 114.00083 0.00000 34.84362 37.46647 DYNA EXTERN> -157.15331 -483.42234 0.00000 -275.06500 0.00000 DYNA PRESS> 0.00000 -364.13585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.58926 241.15374 -643.74300 292.06758 DYNA PROP> 22.05512 -398.89107 248.64645 3.69819 546.20377 DYNA INTERN> 85.58673 114.00083 0.00000 34.84362 37.46647 DYNA EXTERN> -157.15331 -483.42234 0.00000 -275.06500 0.00000 DYNA PRESS> 0.00000 -364.13585 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 -403.80898 250.59330 -654.40228 303.50008 DYNA PROP> 20.57518 -400.99256 257.23729 2.81641 388.18119 DYNA INTERN> 79.98706 104.73028 0.00000 40.01649 37.37381 DYNA EXTERN> -160.65729 -481.94622 0.00000 -273.90640 0.00000 DYNA PRESS> 0.00000 -258.78746 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 -403.32031 240.46421 -643.78452 291.23248 DYNA PROP> 20.80417 -401.00180 247.42957 2.31851 52.76501 DYNA INTERN> 77.13938 114.75703 0.00000 36.13348 30.19527 DYNA EXTERN> -147.16122 -482.83953 0.00000 -272.00892 0.00000 DYNA PRESS> 0.00000 -35.17667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.32031 240.46421 -643.78452 291.23248 DYNA PROP> 20.80417 -400.58604 247.42957 2.73427 52.76501 DYNA INTERN> 77.13938 114.75703 0.00000 36.13348 30.19527 DYNA EXTERN> -147.16122 -482.83953 0.00000 -272.00892 0.00000 DYNA PRESS> 0.00000 -35.17667 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 -403.47048 254.74850 -658.21899 308.53256 DYNA PROP> 21.42854 -400.98874 261.94241 2.48174 428.43104 DYNA INTERN> 82.65399 110.82780 0.00000 37.17778 31.75217 DYNA EXTERN> -150.39246 -502.28046 0.00000 -267.95780 0.00000 DYNA PRESS> 0.00000 -285.62069 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 -403.93847 255.99673 -659.93520 310.04432 DYNA PROP> 20.15134 -400.84141 262.42385 3.09706 229.90094 DYNA INTERN> 75.45260 110.75552 0.00000 36.47368 40.57436 DYNA EXTERN> -161.23142 -491.75403 0.00000 -270.20591 0.00000 DYNA PRESS> 0.00000 -153.26729 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99289 OLD TEMPERATURE - 310.0443 NEW TEMPERATURE - 305.6518 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5057776 VELOCITY : 1.57876576E-14 -8.72486280E-15 -2.80701758E-03 ANGULAR MOMENTUM : -64.133062 22.491933 -2.18172195E-11 KINETIC ENERGY : 1.38564850E-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> 501800 1003.60000 -407.58276 252.35244 -659.93520 305.63063 DYNA PROP> 20.15134 -405.43781 258.77836 2.14495 229.41342 DYNA INTERN> 75.45260 110.75552 0.00000 36.47368 40.57436 DYNA EXTERN> -161.23142 -491.75403 0.00000 -270.20591 0.00000 DYNA PRESS> 0.00000 -152.94228 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 -407.21129 243.71312 -650.92441 295.16732 DYNA PROP> 21.50494 -404.73974 250.70021 2.47156 444.47697 DYNA INTERN> 85.27122 107.21028 0.00000 37.41977 32.35133 DYNA EXTERN> -163.36381 -478.09524 0.00000 -271.71796 0.00000 DYNA PRESS> 0.00000 -296.31798 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 -407.27612 247.38427 -654.66039 299.61354 DYNA PROP> 20.84910 -404.58550 254.12943 2.69063 194.86815 DYNA INTERN> 73.15537 95.88683 0.00000 37.73041 46.29267 DYNA EXTERN> -145.85887 -495.99824 0.00000 -265.86857 0.00000 DYNA PRESS> 0.00000 -129.91210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.03703 246.34394 -650.38097 298.35358 AVER PROP> 21.20664 -401.70869 253.32545 2.32834 252.88310 AVER INTERN> 79.86951 109.64697 0.00000 36.35644 35.48620 AVER EXTERN> -156.97618 -483.11021 0.00000 -271.65371 0.00000 AVER PRESS> 0.00000 -168.58873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1004.00000 1.52629 8.75272 8.90394 10.60065 FLUC PROP> 0.61868 1.47031 8.56501 0.38615 269.29617 FLUC INTERN> 6.35113 6.75542 0.00000 4.65185 3.67858 FLUC EXTERN> 6.52130 6.21471 0.00000 2.50654 0.00000 FLUC PRESS> 0.00000 179.53078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.53756177E-03 -3.53756177E-03 E AT STEP 0 : -399.93814 -399.93814 CORR. COEFFICIENT : -0.69454993 -0.69454993 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.27612 247.38427 -654.66039 299.61354 DYNA PROP> 20.84910 -402.82923 254.12943 4.44690 194.86815 DYNA INTERN> 73.15537 95.88683 0.00000 37.73041 46.29267 DYNA EXTERN> -145.85887 -495.99824 0.00000 -265.86857 0.00000 DYNA PRESS> 0.00000 -129.91210 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 -407.13403 251.55009 -658.68412 304.65888 DYNA PROP> 20.40062 -404.62912 258.07011 2.50491 248.36105 DYNA INTERN> 80.88966 106.23986 0.00000 35.97639 35.16351 DYNA EXTERN> -170.80551 -479.65152 0.00000 -266.49651 0.00000 DYNA PRESS> 0.00000 -165.57403 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 -406.44864 228.71705 -635.16570 277.00519 DYNA PROP> 21.75716 -404.68082 235.92986 1.76782 -108.37539 DYNA INTERN> 86.49673 110.37571 0.00000 31.70409 40.02373 DYNA EXTERN> -155.64470 -479.13248 0.00000 -268.98877 0.00000 DYNA PRESS> 0.00000 72.25026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.44864 228.71705 -635.16570 277.00519 DYNA PROP> 21.75716 -404.65643 235.92986 1.79221 -108.37539 DYNA INTERN> 86.49673 110.37571 0.00000 31.70409 40.02373 DYNA EXTERN> -155.64470 -479.13248 0.00000 -268.98877 0.00000 DYNA PRESS> 0.00000 72.25026 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 -406.53450 243.73698 -650.27148 295.19622 DYNA PROP> 22.08255 -404.69019 251.06273 1.84431 407.25298 DYNA INTERN> 83.47764 118.55747 0.00000 31.01407 35.28679 DYNA EXTERN> -176.89946 -471.21546 0.00000 -270.49253 0.00000 DYNA PRESS> 0.00000 -271.50198 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 -406.64860 237.29475 -643.94335 287.39386 DYNA PROP> 21.59420 -404.67174 244.74380 1.97687 367.14487 DYNA INTERN> 76.69117 115.62181 0.00000 37.28807 40.50225 DYNA EXTERN> -171.66324 -466.77338 0.00000 -275.61002 0.00000 DYNA PRESS> 0.00000 -244.76325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64860 237.29475 -643.94335 287.39386 DYNA PROP> 21.59420 -403.02984 244.74380 3.61876 367.14487 DYNA INTERN> 76.69117 115.62181 0.00000 37.28807 40.50225 DYNA EXTERN> -171.66324 -466.77338 0.00000 -275.61002 0.00000 DYNA PRESS> 0.00000 -244.76325 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 -407.06512 247.33640 -654.40153 299.55557 DYNA PROP> 21.26228 -404.59643 254.25847 2.46870 677.65179 DYNA INTERN> 81.13078 103.96790 0.00000 38.16734 38.22133 DYNA EXTERN> -164.27045 -479.86002 0.00000 -271.75839 0.00000 DYNA PRESS> 0.00000 -451.76786 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 -406.36109 243.54946 -649.91055 294.96910 DYNA PROP> 21.58565 -404.60441 250.97731 1.75668 447.28595 DYNA INTERN> 82.25157 109.19260 0.00000 31.51880 37.48597 DYNA EXTERN> -165.27449 -475.58834 0.00000 -269.49666 0.00000 DYNA PRESS> 0.00000 -298.19063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.36109 243.54946 -649.91055 294.96910 DYNA PROP> 21.58565 -402.06977 250.97731 4.29132 447.28595 DYNA INTERN> 82.25157 109.19260 0.00000 31.51880 37.48597 DYNA EXTERN> -165.27449 -475.58834 0.00000 -269.49666 0.00000 DYNA PRESS> 0.00000 -298.19063 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 -406.04313 225.07013 -631.11326 272.58831 DYNA PROP> 21.89534 -404.44127 232.78201 1.60186 17.43424 DYNA INTERN> 82.42880 114.46721 0.00000 33.61489 38.66292 DYNA EXTERN> -154.53649 -480.47549 0.00000 -265.27510 0.00000 DYNA PRESS> 0.00000 -11.62283 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 -406.73984 243.88687 -650.62671 295.37775 DYNA PROP> 21.46332 -404.55563 250.90696 2.18421 -98.85867 DYNA INTERN> 83.43096 93.98859 0.00000 38.67228 39.04871 DYNA EXTERN> -145.93214 -491.10608 0.00000 -268.72903 0.00000 DYNA PRESS> 0.00000 65.90578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.73984 243.88687 -650.62671 295.37775 DYNA PROP> 21.46332 -405.72664 250.90696 1.01320 -98.85867 DYNA INTERN> 83.43096 93.98859 0.00000 38.67228 39.04871 DYNA EXTERN> -145.93214 -491.10608 0.00000 -268.72903 0.00000 DYNA PRESS> 0.00000 65.90578 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 -407.18121 238.64764 -645.82885 289.03238 DYNA PROP> 20.86228 -404.63145 245.28436 2.54976 103.13420 DYNA INTERN> 85.09213 111.32888 0.00000 36.69419 35.71016 DYNA EXTERN> -162.74768 -481.52583 0.00000 -270.38069 0.00000 DYNA PRESS> 0.00000 -68.75614 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 -406.57285 242.94844 -649.52129 294.24119 DYNA PROP> 21.89886 -404.68825 250.23631 1.88460 6.59855 DYNA INTERN> 83.90817 113.16737 0.00000 35.06350 33.53311 DYNA EXTERN> -160.77342 -485.66654 0.00000 -268.75347 0.00000 DYNA PRESS> 0.00000 -4.39903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.89650 246.63779 -653.53428 298.70946 AVER PROP> 21.22684 -404.58158 253.58607 2.31491 254.32357 AVER INTERN> 81.01273 106.05797 0.00000 34.25639 37.08431 AVER EXTERN> -161.85752 -480.94748 0.00000 -269.14067 0.00000 AVER PRESS> 0.00000 -169.54905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1006.00000 0.35001 8.72195 8.92855 10.56338 FLUC PROP> 0.58250 0.08961 8.51567 0.37184 252.20566 FLUC INTERN> 6.12485 7.87027 0.00000 4.36628 4.25321 FLUC EXTERN> 7.46858 7.10601 0.00000 2.67694 0.00000 FLUC PRESS> 0.00000 168.13710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.74789088E-05 7.74789088E-05 E AT STEP 0 : -404.62036 -404.62036 CORR. COEFFICIENT : 0.24958642 0.24958642 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.57285 242.94844 -649.52129 294.24119 DYNA PROP> 21.89886 -404.24857 250.23631 2.32428 6.59855 DYNA INTERN> 83.90817 113.16737 0.00000 35.06350 33.53311 DYNA EXTERN> -160.77342 -485.66654 0.00000 -268.75347 0.00000 DYNA PRESS> 0.00000 -4.39903 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 -406.88219 257.19997 -664.08216 311.50160 DYNA PROP> 21.84307 -404.59611 264.14592 2.28608 278.46218 DYNA INTERN> 80.89027 98.13322 0.00000 34.98000 36.80915 DYNA EXTERN> -156.83979 -492.00146 0.00000 -266.05355 0.00000 DYNA PRESS> 0.00000 -185.64145 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 -406.38361 240.60014 -646.98375 291.39711 DYNA PROP> 21.68217 -404.57960 247.74209 1.80400 361.26812 DYNA INTERN> 84.01862 100.97126 0.00000 41.90994 44.09390 DYNA EXTERN> -160.16837 -488.90568 0.00000 -268.90342 0.00000 DYNA PRESS> 0.00000 -240.84541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.38361 240.60014 -646.98375 291.39711 DYNA PROP> 21.68217 -403.89168 247.74209 2.49192 361.26812 DYNA INTERN> 84.01862 100.97126 0.00000 41.90994 44.09390 DYNA EXTERN> -160.16837 -488.90568 0.00000 -268.90342 0.00000 DYNA PRESS> 0.00000 -240.84541 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 -406.78175 240.83444 -647.61619 291.68088 DYNA PROP> 20.54511 -404.51656 247.49739 2.26518 729.33775 DYNA INTERN> 84.99158 114.89781 0.00000 35.70779 40.18842 DYNA EXTERN> -178.33470 -472.85782 0.00000 -272.20927 0.00000 DYNA PRESS> 0.00000 -486.22516 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 -406.16377 218.35982 -624.52359 264.46128 DYNA PROP> 22.03923 -404.54016 225.58356 1.62361 83.05518 DYNA INTERN> 97.76827 108.50265 0.00000 33.67356 38.89429 DYNA EXTERN> -154.47375 -477.72238 0.00000 -271.16622 0.00000 DYNA PRESS> 0.00000 -55.37012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16377 218.35982 -624.52359 264.46128 DYNA PROP> 22.03923 -403.05030 225.58356 3.11347 83.05518 DYNA INTERN> 97.76827 108.50265 0.00000 33.67356 38.89429 DYNA EXTERN> -154.47375 -477.72238 0.00000 -271.16622 0.00000 DYNA PRESS> 0.00000 -55.37012 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 -406.55959 245.79983 -652.35942 297.69459 DYNA PROP> 20.63517 -404.54436 252.54457 2.01522 -355.84786 DYNA INTERN> 70.53011 103.95020 0.00000 41.84953 39.22163 DYNA EXTERN> -152.97278 -484.42300 0.00000 -270.51510 0.00000 DYNA PRESS> 0.00000 237.23190 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 -406.23617 245.25680 -651.49297 297.03691 DYNA PROP> 22.22999 -404.53256 252.57643 1.70362 -85.04601 DYNA INTERN> 90.31269 98.18552 0.00000 36.38333 37.77631 DYNA EXTERN> -155.70310 -488.36404 0.00000 -270.08368 0.00000 DYNA PRESS> 0.00000 56.69734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23617 245.25680 -651.49297 297.03691 DYNA PROP> 22.22999 -402.71017 252.57643 3.52600 -85.04601 DYNA INTERN> 90.31269 98.18552 0.00000 36.38333 37.77631 DYNA EXTERN> -155.70310 -488.36404 0.00000 -270.08368 0.00000 DYNA PRESS> 0.00000 56.69734 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 -406.82482 244.67997 -651.50479 296.33830 DYNA PROP> 21.03270 -404.62145 251.56745 2.20337 260.11962 DYNA INTERN> 86.07414 103.54043 0.00000 33.24683 29.38626 DYNA EXTERN> -153.91819 -477.80206 0.00000 -272.03220 0.00000 DYNA PRESS> 0.00000 -173.41308 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 -406.65790 242.00011 -648.65801 293.09264 DYNA PROP> 21.54678 -404.60942 249.01721 2.04848 150.09056 DYNA INTERN> 84.57512 107.46790 0.00000 34.13040 29.90427 DYNA EXTERN> -152.16618 -484.42318 0.00000 -268.14635 0.00000 DYNA PRESS> 0.00000 -100.06038 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> 503800 1007.60000 -406.65790 242.00011 -648.65801 293.09264 DYNA PROP> 21.54678 -406.38428 249.01721 0.27362 150.09056 DYNA INTERN> 84.57512 107.46790 0.00000 34.13040 29.90427 DYNA EXTERN> -152.16618 -484.42318 0.00000 -268.14635 0.00000 DYNA PRESS> 0.00000 -100.06038 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 -407.09348 238.80271 -645.89619 289.22020 DYNA PROP> 20.46724 -404.70123 245.34174 2.39225 95.99881 DYNA INTERN> 77.03700 100.64079 0.00000 35.50905 40.23065 DYNA EXTERN> -154.24656 -472.72028 0.00000 -272.34685 0.00000 DYNA PRESS> 0.00000 -63.99921 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 -406.90948 244.10490 -651.01439 295.64182 DYNA PROP> 20.70940 -404.54524 250.79429 2.36425 448.69257 DYNA INTERN> 89.88450 101.47659 0.00000 42.35356 36.57672 DYNA EXTERN> -167.29299 -485.24422 0.00000 -268.76855 0.00000 DYNA PRESS> 0.00000 -299.12838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.82902 245.35970 -652.18872 297.16153 AVER PROP> 20.97057 -404.57449 252.12193 2.25453 261.58345 AVER INTERN> 81.54007 105.10633 0.00000 36.09296 36.29490 AVER EXTERN> -157.47166 -483.59325 0.00000 -270.15807 0.00000 AVER PRESS> 0.00000 -174.38897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1008.00000 0.33869 8.28565 8.49894 10.03497 FLUC PROP> 0.58784 0.08370 8.10787 0.35621 290.79231 FLUC INTERN> 6.32237 6.47965 0.00000 4.25056 3.98586 FLUC EXTERN> 6.75871 5.88973 0.00000 2.03794 0.00000 FLUC PRESS> 0.00000 193.86154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.15503482E-05 -9.15503482E-05 E AT STEP 0 : -404.52867 -404.52867 CORR. COEFFICIENT : -0.31574804 -0.31574804 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90948 244.10490 -651.01439 295.64182 DYNA PROP> 20.70940 -404.37206 250.79429 2.53742 448.69257 DYNA INTERN> 89.88450 101.47659 0.00000 42.35356 36.57672 DYNA EXTERN> -167.29299 -485.24422 0.00000 -268.76855 0.00000 DYNA PRESS> 0.00000 -299.12838 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 -406.55476 256.01760 -662.57236 310.06959 DYNA PROP> 21.65449 -404.54527 263.10978 2.00950 527.59863 DYNA INTERN> 84.69703 98.19297 0.00000 39.82565 35.60275 DYNA EXTERN> -158.93307 -498.95329 0.00000 -263.00441 0.00000 DYNA PRESS> 0.00000 -351.73242 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 -406.81279 252.25113 -659.06392 305.50793 DYNA PROP> 20.89438 -404.52186 258.88651 2.29093 -105.71155 DYNA INTERN> 84.12007 98.67846 0.00000 39.60691 29.68704 DYNA EXTERN> -152.79877 -494.70216 0.00000 -263.65547 0.00000 DYNA PRESS> 0.00000 70.47437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98719 OLD TEMPERATURE - 305.5079 NEW TEMPERATURE - 297.7297 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9589723 VELOCITY : -5.84927742E-15 2.84092609E-16 3.88543824E-04 ANGULAR MOMENTUM : 13.514406 -148.18547 7.42842403E-11 KINETIC ENERGY : 2.65486737E-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> 504200 1008.40000 -413.25325 245.81067 -659.06392 297.70772 DYNA PROP> 20.89438 -411.04250 252.44440 2.21075 -106.52981 DYNA INTERN> 84.12007 98.67846 0.00000 39.60691 29.68704 DYNA EXTERN> -152.79877 -494.70216 0.00000 -263.65547 0.00000 DYNA PRESS> 0.00000 71.01988 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 -413.25312 232.94115 -646.19426 282.12110 DYNA PROP> 20.49773 -411.22598 239.69331 2.02714 48.95074 DYNA INTERN> 77.72707 110.90433 0.00000 43.42832 34.33952 DYNA EXTERN> -152.19556 -491.56946 0.00000 -268.82849 0.00000 DYNA PRESS> 0.00000 -32.63383 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 -413.42904 241.48325 -654.91229 292.46666 DYNA PROP> 20.31256 -411.18411 248.04938 2.24493 655.25990 DYNA INTERN> 83.24911 106.10921 0.00000 37.02252 37.59914 DYNA EXTERN> -168.10719 -476.72991 0.00000 -274.05517 0.00000 DYNA PRESS> 0.00000 -436.83994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.42904 241.48325 -654.91229 292.46666 DYNA PROP> 20.31256 -410.62334 248.04938 2.80570 655.25990 DYNA INTERN> 83.24911 106.10921 0.00000 37.02252 37.59914 DYNA EXTERN> -168.10719 -476.72991 0.00000 -274.05517 0.00000 DYNA PRESS> 0.00000 -436.83994 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 -413.26579 245.18892 -658.45471 296.95469 DYNA PROP> 20.58415 -411.11006 251.79546 2.15573 73.72526 DYNA INTERN> 80.00323 103.84606 0.00000 35.51338 36.33138 DYNA EXTERN> -150.96863 -490.15656 0.00000 -273.02357 0.00000 DYNA PRESS> 0.00000 -49.15017 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 -413.20621 241.64764 -654.85384 292.66576 DYNA PROP> 21.14204 -411.05546 248.45233 2.15075 380.33989 DYNA INTERN> 84.87395 102.98737 0.00000 37.19810 32.90290 DYNA EXTERN> -150.74897 -488.44708 0.00000 -273.62011 0.00000 DYNA PRESS> 0.00000 -253.55993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.20621 241.64764 -654.85384 292.66576 DYNA PROP> 21.14204 -411.61900 248.45233 1.58721 380.33989 DYNA INTERN> 84.87395 102.98737 0.00000 37.19810 32.90290 DYNA EXTERN> -150.74897 -488.44708 0.00000 -273.62011 0.00000 DYNA PRESS> 0.00000 -253.55993 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 -413.36976 239.38423 -652.75400 289.92449 DYNA PROP> 20.36946 -410.95292 245.91889 2.41685 846.61287 DYNA INTERN> 79.08880 104.86413 0.00000 38.12480 35.17986 DYNA EXTERN> -157.24867 -482.10085 0.00000 -270.66207 0.00000 DYNA PRESS> 0.00000 -564.40858 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 -413.43971 258.19410 -671.63382 312.70562 DYNA PROP> 20.95556 -411.16637 264.75145 2.27334 673.67545 DYNA INTERN> 86.20283 97.29410 0.00000 31.79196 26.58916 DYNA EXTERN> -168.60780 -471.67634 0.00000 -273.22773 0.00000 DYNA PRESS> 0.00000 -449.11697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.43971 258.19410 -671.63382 312.70562 DYNA PROP> 20.95556 -410.89999 264.75145 2.53972 673.67545 DYNA INTERN> 86.20283 97.29410 0.00000 31.79196 26.58916 DYNA EXTERN> -168.60780 -471.67634 0.00000 -273.22773 0.00000 DYNA PRESS> 0.00000 -449.11697 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 -413.22191 240.11364 -653.33555 290.80790 DYNA PROP> 20.90353 -411.25799 246.86652 1.96391 88.97688 DYNA INTERN> 77.16483 108.36565 0.00000 32.93080 37.29499 DYNA EXTERN> -153.52215 -483.53734 0.00000 -272.03233 0.00000 DYNA PRESS> 0.00000 -59.31792 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 -413.89871 248.33200 -662.23071 300.76137 DYNA PROP> 19.86470 -411.06175 254.39104 2.83696 -35.46062 DYNA INTERN> 83.23857 99.19665 0.00000 34.11764 31.03930 DYNA EXTERN> -156.96914 -485.88218 0.00000 -266.97154 0.00000 DYNA PRESS> 0.00000 23.64041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.03276 244.52073 -656.55349 296.14543 AVER PROP> 20.74190 -409.81513 251.17295 2.21763 238.48190 AVER INTERN> 79.61471 105.24466 0.00000 37.88102 33.77773 AVER EXTERN> -156.91023 -486.64953 0.00000 -269.51184 0.00000 AVER PRESS> 0.00000 -158.98793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1010.00000 2.64364 8.43072 8.01585 10.21067 FLUC PROP> 0.49817 2.64460 8.28102 0.32181 288.79494 FLUC INTERN> 5.66916 7.13459 0.00000 4.60250 3.75392 FLUC EXTERN> 8.08707 6.91140 0.00000 3.35597 0.00000 FLUC PRESS> 0.00000 192.52996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.33781944E-03 -6.33781944E-03 E AT STEP 0 : -406.64305 -406.64305 CORR. COEFFICIENT : -0.69181311 -0.69181311 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.89871 248.33200 -662.23071 300.76137 DYNA PROP> 19.86470 -412.08922 254.39104 1.80949 -35.46062 DYNA INTERN> 83.23857 99.19665 0.00000 34.11764 31.03930 DYNA EXTERN> -156.96914 -485.88218 0.00000 -266.97154 0.00000 DYNA PRESS> 0.00000 23.64041 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 -413.49909 250.03889 -663.53798 302.82862 DYNA PROP> 20.03814 -411.08346 256.43647 2.41563 396.24316 DYNA INTERN> 73.43589 117.56281 0.00000 28.89349 39.26043 DYNA EXTERN> -178.50459 -474.43256 0.00000 -269.75346 0.00000 DYNA PRESS> 0.00000 -264.16211 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 -413.66333 251.68412 -665.34745 304.82120 DYNA PROP> 20.73796 -411.06809 258.07627 2.59524 487.78897 DYNA INTERN> 78.60925 97.98141 0.00000 32.54176 28.77767 DYNA EXTERN> -156.52296 -474.72396 0.00000 -272.01061 0.00000 DYNA PRESS> 0.00000 -325.19265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.66333 251.68412 -665.34745 304.82120 DYNA PROP> 20.73796 -410.47716 258.07627 3.18617 487.78897 DYNA INTERN> 78.60925 97.98141 0.00000 32.54176 28.77767 DYNA EXTERN> -156.52296 -474.72396 0.00000 -272.01061 0.00000 DYNA PRESS> 0.00000 -325.19265 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 -413.38749 236.86029 -650.24778 286.86768 DYNA PROP> 20.93796 -411.13433 243.51743 2.25316 600.95352 DYNA INTERN> 85.60052 107.45924 0.00000 36.52796 29.11449 DYNA EXTERN> -156.24670 -478.30011 0.00000 -274.40319 0.00000 DYNA PRESS> 0.00000 -400.63568 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 -413.73118 247.20874 -660.93992 299.40096 DYNA PROP> 19.99161 -411.08415 253.37427 2.64703 266.10342 DYNA INTERN> 79.49779 101.46680 0.00000 33.09265 36.18403 DYNA EXTERN> -148.18891 -490.18294 0.00000 -272.80936 0.00000 DYNA PRESS> 0.00000 -177.40228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.73118 247.20874 -660.93992 299.40096 DYNA PROP> 19.99161 -413.19439 253.37427 0.53680 266.10342 DYNA INTERN> 79.49779 101.46680 0.00000 33.09265 36.18403 DYNA EXTERN> -148.18891 -490.18294 0.00000 -272.80936 0.00000 DYNA PRESS> 0.00000 -177.40228 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 -412.96293 243.51365 -656.47659 294.92574 DYNA PROP> 20.71523 -410.97817 250.21848 1.98477 121.44342 DYNA INTERN> 72.31390 114.03059 0.00000 35.10799 38.60792 DYNA EXTERN> -168.48822 -479.43206 0.00000 -268.61670 0.00000 DYNA PRESS> 0.00000 -80.96228 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 -413.14203 232.08789 -645.22993 281.08770 DYNA PROP> 20.45345 -410.73339 238.53412 2.40864 -68.47549 DYNA INTERN> 79.69000 110.91865 0.00000 28.86255 39.64934 DYNA EXTERN> -159.68546 -481.53048 0.00000 -263.13453 0.00000 DYNA PRESS> 0.00000 45.65033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.14203 232.08789 -645.22993 281.08770 DYNA PROP> 20.45345 -408.28490 238.53412 4.85713 -68.47549 DYNA INTERN> 79.69000 110.91865 0.00000 28.86255 39.64934 DYNA EXTERN> -159.68546 -481.53048 0.00000 -263.13453 0.00000 DYNA PRESS> 0.00000 45.65033 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 -413.16399 246.19574 -659.35973 298.17408 DYNA PROP> 20.77459 -410.87311 252.75886 2.29089 629.80140 DYNA INTERN> 87.37127 94.85153 0.00000 38.05313 34.25019 DYNA EXTERN> -159.65489 -488.93969 0.00000 -265.29128 0.00000 DYNA PRESS> 0.00000 -419.86760 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 -413.93384 250.90609 -664.83992 303.87891 DYNA PROP> 19.38644 -410.93155 256.70057 3.00229 311.92109 DYNA INTERN> 75.51842 93.10668 0.00000 35.42407 38.24048 DYNA EXTERN> -154.73103 -483.62198 0.00000 -268.77657 0.00000 DYNA PRESS> 0.00000 -207.94739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.93384 250.90609 -664.83992 303.87891 DYNA PROP> 19.38644 -413.62299 256.70057 0.31085 311.92109 DYNA INTERN> 75.51842 93.10668 0.00000 35.42407 38.24048 DYNA EXTERN> -154.73103 -483.62198 0.00000 -268.77657 0.00000 DYNA PRESS> 0.00000 -207.94739 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 -412.83140 245.44035 -658.27174 297.25921 DYNA PROP> 21.12258 -411.15951 252.44459 1.67189 292.43420 DYNA INTERN> 83.35213 104.96876 0.00000 35.34871 36.13434 DYNA EXTERN> -153.91974 -494.03907 0.00000 -270.11686 0.00000 DYNA PRESS> 0.00000 -194.95613 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 -413.91859 250.70886 -664.62745 303.64004 DYNA PROP> 19.46877 -411.20637 256.82211 2.71222 83.12387 DYNA INTERN> 65.49721 116.65111 0.00000 39.26866 33.93640 DYNA EXTERN> -156.53350 -489.60081 0.00000 -273.84653 0.00000 DYNA PRESS> 0.00000 -55.41591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.22393 243.07381 -656.29774 294.39303 AVER PROP> 20.63111 -411.02697 249.66502 2.19696 236.62032 AVER INTERN> 79.16908 106.05685 0.00000 35.41001 35.36349 AVER EXTERN> -159.14101 -483.51858 0.00000 -269.63757 0.00000 AVER PRESS> 0.00000 -157.74688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1012.00000 0.41711 8.81559 9.06693 10.67679 FLUC PROP> 0.67532 0.14852 8.58944 0.42551 256.34670 FLUC INTERN> 6.39958 6.80144 0.00000 4.41237 4.42071 FLUC EXTERN> 7.99910 8.81172 0.00000 4.02810 0.00000 FLUC PRESS> 0.00000 170.89780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.11520485E-04 1.11520485E-04 E AT STEP 0 : -411.08279 -411.08279 CORR. COEFFICIENT : 0.21675475 0.21675475 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.91859 250.70886 -664.62745 303.64004 DYNA PROP> 19.46877 -412.39220 256.82211 1.52639 83.12387 DYNA INTERN> 65.49721 116.65111 0.00000 39.26866 33.93640 DYNA EXTERN> -156.53350 -489.60081 0.00000 -273.84653 0.00000 DYNA PRESS> 0.00000 -55.41591 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 -413.46695 252.77258 -666.23953 306.13947 DYNA PROP> 20.37936 -410.95855 259.17835 2.50840 577.96566 DYNA INTERN> 77.06699 105.51183 0.00000 37.01852 34.86551 DYNA EXTERN> -160.40008 -488.34020 0.00000 -271.96211 0.00000 DYNA PRESS> 0.00000 -385.31044 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 -413.09327 236.77486 -649.86813 286.76421 DYNA PROP> 20.51282 -410.99840 243.45607 2.09487 162.45245 DYNA INTERN> 74.10754 112.87305 0.00000 42.55153 34.99743 DYNA EXTERN> -156.24064 -487.94238 0.00000 -270.21467 0.00000 DYNA PRESS> 0.00000 -108.30164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.09327 236.77486 -649.86813 286.76421 DYNA PROP> 20.51282 -414.62063 243.45607 -1.52737 162.45245 DYNA INTERN> 74.10754 112.87305 0.00000 42.55153 34.99743 DYNA EXTERN> -156.24064 -487.94238 0.00000 -270.21467 0.00000 DYNA PRESS> 0.00000 -108.30164 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 -413.15597 242.86223 -656.01821 294.13679 DYNA PROP> 20.82993 -411.04739 249.71538 2.10858 130.63672 DYNA INTERN> 86.61115 91.49548 0.00000 39.46175 33.90396 DYNA EXTERN> -156.90028 -475.73492 0.00000 -274.85535 0.00000 DYNA PRESS> 0.00000 -87.09115 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 -413.63636 242.78427 -656.42063 294.04236 DYNA PROP> 20.42734 -411.18975 249.32876 2.44662 535.50866 DYNA INTERN> 78.86359 100.95952 0.00000 43.65739 32.46080 DYNA EXTERN> -167.34581 -467.26121 0.00000 -277.75492 0.00000 DYNA PRESS> 0.00000 -357.00578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.63636 242.78427 -656.42063 294.04236 DYNA PROP> 20.42734 -410.76269 249.32876 2.87367 535.50866 DYNA INTERN> 78.86359 100.95952 0.00000 43.65739 32.46080 DYNA EXTERN> -167.34581 -467.26121 0.00000 -277.75492 0.00000 DYNA PRESS> 0.00000 -357.00578 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 -413.59988 250.65133 -664.25122 303.57037 DYNA PROP> 19.73806 -410.93531 256.85719 2.66458 101.76870 DYNA INTERN> 70.33405 106.96598 0.00000 37.15397 33.40287 DYNA EXTERN> -159.37058 -482.53577 0.00000 -270.20173 0.00000 DYNA PRESS> 0.00000 -67.84580 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 -412.49964 227.88053 -640.38016 275.99205 DYNA PROP> 21.26915 -410.75992 235.10518 1.73972 94.88790 DYNA INTERN> 75.17422 109.08211 0.00000 27.61761 41.89439 DYNA EXTERN> -152.44234 -470.83494 0.00000 -270.87120 0.00000 DYNA PRESS> 0.00000 -63.25860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.49964 227.88053 -640.38016 275.99205 DYNA PROP> 21.26915 -408.53857 235.10518 3.96106 94.88790 DYNA INTERN> 75.17422 109.08211 0.00000 27.61761 41.89439 DYNA EXTERN> -152.44234 -470.83494 0.00000 -270.87120 0.00000 DYNA PRESS> 0.00000 -63.25860 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 -413.92181 247.44838 -661.37019 299.69119 DYNA PROP> 20.38377 -410.81765 253.72969 3.10416 391.17241 DYNA INTERN> 79.42852 101.72516 0.00000 35.27087 31.03564 DYNA EXTERN> -154.82367 -483.60363 0.00000 -270.40308 0.00000 DYNA PRESS> 0.00000 -260.78160 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 -413.51702 241.90283 -655.41985 292.97483 DYNA PROP> 21.06804 -411.01444 248.63321 2.50258 379.79870 DYNA INTERN> 80.55995 116.00161 0.00000 32.49191 26.85642 DYNA EXTERN> -166.10957 -468.45937 0.00000 -276.76080 0.00000 DYNA PRESS> 0.00000 -253.19913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.51702 241.90283 -655.41985 292.97483 DYNA PROP> 21.06804 -412.84627 248.63321 0.67075 379.79870 DYNA INTERN> 80.55995 116.00161 0.00000 32.49191 26.85642 DYNA EXTERN> -166.10957 -468.45937 0.00000 -276.76080 0.00000 DYNA PRESS> 0.00000 -253.19913 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 -413.88280 249.78791 -663.67071 302.52465 DYNA PROP> 20.74778 -411.17394 256.47226 2.70886 181.13345 DYNA INTERN> 69.99193 111.54868 0.00000 38.14653 31.45868 DYNA EXTERN> -165.85920 -468.60091 0.00000 -280.35641 0.00000 DYNA PRESS> 0.00000 -120.75563 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 -413.54755 242.97428 -656.52184 294.27249 DYNA PROP> 20.62217 -410.97469 249.52544 2.57287 584.47136 DYNA INTERN> 78.78485 106.10539 0.00000 38.45527 32.12625 DYNA EXTERN> -165.64961 -470.57827 0.00000 -275.76571 0.00000 DYNA PRESS> 0.00000 -389.64757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.27070 242.79467 -656.06538 294.05497 AVER PROP> 20.82736 -411.01020 249.57656 2.26050 276.67086 AVER INTERN> 79.28062 106.07539 0.00000 35.35618 33.85418 AVER EXTERN> -159.69169 -477.06581 0.00000 -273.87425 0.00000 AVER PRESS> 0.00000 -184.44724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1014.00000 0.38016 7.74496 7.97987 9.38013 FLUC PROP> 0.60987 0.12395 7.52621 0.39030 253.46527 FLUC INTERN> 6.22518 7.42797 0.00000 5.05406 3.89472 FLUC EXTERN> 5.83852 6.57407 0.00000 3.21104 0.00000 FLUC PRESS> 0.00000 168.97685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.31960259E-05 -3.31960259E-05 E AT STEP 0 : -410.99359 -410.99359 CORR. COEFFICIENT : -7.73151582E-02 -7.73151582E-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> 507000 1014.00000 -413.54755 242.97428 -656.52184 294.27249 DYNA PROP> 20.62217 -411.44933 249.52544 2.09823 584.47136 DYNA INTERN> 78.78485 106.10539 0.00000 38.45527 32.12625 DYNA EXTERN> -165.64961 -470.57827 0.00000 -275.76571 0.00000 DYNA PRESS> 0.00000 -389.64757 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 -412.84464 231.08638 -643.93102 279.87474 DYNA PROP> 21.18487 -411.07459 238.42509 1.77005 734.19701 DYNA INTERN> 86.98400 108.75688 0.00000 33.97566 37.00701 DYNA EXTERN> -155.88986 -482.84048 0.00000 -271.92423 0.00000 DYNA PRESS> 0.00000 -489.46467 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 -412.92158 230.56480 -643.48638 279.24305 DYNA PROP> 21.21604 -410.94358 237.63906 1.97801 -61.22853 DYNA INTERN> 81.96843 108.05376 0.00000 44.09665 40.40570 DYNA EXTERN> -161.65923 -488.21234 0.00000 -268.13936 0.00000 DYNA PRESS> 0.00000 40.81902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.92158 230.56480 -643.48638 279.24305 DYNA PROP> 21.21604 -409.62452 237.63906 3.29706 -61.22853 DYNA INTERN> 81.96843 108.05376 0.00000 44.09665 40.40570 DYNA EXTERN> -161.65923 -488.21234 0.00000 -268.13936 0.00000 DYNA PRESS> 0.00000 40.81902 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 -413.37961 258.19145 -671.57106 312.70240 DYNA PROP> 20.60033 -410.82727 264.79672 2.55234 157.41612 DYNA INTERN> 73.31295 98.28865 0.00000 40.22578 28.01204 DYNA EXTERN> -157.83959 -486.13210 0.00000 -267.43879 0.00000 DYNA PRESS> 0.00000 -104.94408 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 -413.57280 259.39071 -672.96351 314.15486 DYNA PROP> 20.45925 -410.65964 265.72672 2.91316 408.41688 DYNA INTERN> 77.17597 105.10427 0.00000 32.77126 28.32312 DYNA EXTERN> -165.87452 -484.75699 0.00000 -265.70663 0.00000 DYNA PRESS> 0.00000 -272.27792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.57280 259.39071 -672.96351 314.15486 DYNA PROP> 20.45925 -412.61687 265.72672 0.95593 408.41688 DYNA INTERN> 77.17597 105.10427 0.00000 32.77126 28.32312 DYNA EXTERN> -165.87452 -484.75699 0.00000 -265.70663 0.00000 DYNA PRESS> 0.00000 -272.27792 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 -413.16971 244.61473 -657.78445 296.25929 DYNA PROP> 20.59761 -410.80202 251.42310 2.36769 331.38408 DYNA INTERN> 76.40053 115.35958 0.00000 38.20871 32.95017 DYNA EXTERN> -166.91112 -485.62829 0.00000 -268.16401 0.00000 DYNA PRESS> 0.00000 -220.92272 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 -413.47558 242.16762 -655.64321 293.29553 DYNA PROP> 20.32865 -410.83357 248.63318 2.64202 101.19522 DYNA INTERN> 80.14644 106.44866 0.00000 36.82784 24.87205 DYNA EXTERN> -134.43284 -502.91473 0.00000 -266.59062 0.00000 DYNA PRESS> 0.00000 -67.46348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.47558 242.16762 -655.64321 293.29553 DYNA PROP> 20.32865 -413.16244 248.63318 0.31315 101.19522 DYNA INTERN> 80.14644 106.44866 0.00000 36.82784 24.87205 DYNA EXTERN> -134.43284 -502.91473 0.00000 -266.59062 0.00000 DYNA PRESS> 0.00000 -67.46348 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 -412.95103 243.99144 -656.94247 295.50440 DYNA PROP> 20.35428 -410.84994 250.83360 2.10109 96.01463 DYNA INTERN> 68.12423 118.47025 0.00000 39.08932 32.38908 DYNA EXTERN> -165.07911 -482.11793 0.00000 -267.81831 0.00000 DYNA PRESS> 0.00000 -64.00976 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 -412.51087 245.09628 -657.60715 296.84250 DYNA PROP> 20.83166 -410.80686 252.08203 1.70401 336.42354 DYNA INTERN> 76.95318 116.11662 0.00000 35.03836 36.21926 DYNA EXTERN> -175.12579 -478.61075 0.00000 -268.19804 0.00000 DYNA PRESS> 0.00000 -224.28236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.51087 245.09628 -657.60715 296.84250 DYNA PROP> 20.83166 -411.93322 252.08203 0.57766 336.42354 DYNA INTERN> 76.95318 116.11662 0.00000 35.03836 36.21926 DYNA EXTERN> -175.12579 -478.61075 0.00000 -268.19804 0.00000 DYNA PRESS> 0.00000 -224.28236 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 -412.75682 227.90913 -640.66595 276.02669 DYNA PROP> 20.34421 -410.70688 234.55833 2.04993 196.68604 DYNA INTERN> 75.18229 110.82667 0.00000 45.01993 36.45315 DYNA EXTERN> -160.08367 -480.42469 0.00000 -267.63963 0.00000 DYNA PRESS> 0.00000 -131.12402 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 -412.30489 235.62235 -647.92724 285.36838 DYNA PROP> 21.48766 -410.78016 242.79663 1.52472 157.87815 DYNA INTERN> 79.11498 112.66536 0.00000 32.76252 35.67746 DYNA EXTERN> -160.98249 -479.62052 0.00000 -267.54454 0.00000 DYNA PRESS> 0.00000 -105.25210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.07011 243.65245 -656.72256 295.09384 AVER PROP> 20.67898 -410.81516 250.41830 2.25495 235.43830 AVER INTERN> 77.42647 107.65045 0.00000 37.66903 33.85909 AVER EXTERN> -162.41138 -482.47877 0.00000 -268.43745 0.00000 AVER PRESS> 0.00000 -156.95887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1016.00000 0.38082 8.50834 8.71611 10.30468 FLUC PROP> 0.61229 0.11829 8.31031 0.38996 232.08425 FLUC INTERN> 5.95248 6.67986 0.00000 3.75559 3.89783 FLUC EXTERN> 6.63493 5.87903 0.00000 2.43488 0.00000 FLUC PRESS> 0.00000 154.72283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.98263418E-04 2.98263418E-04 E AT STEP 0 : -410.96444 -410.96444 CORR. COEFFICIENT : 0.72791042 0.72791042 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.30489 235.62235 -647.92724 285.36838 DYNA PROP> 21.48766 -409.11964 242.79663 3.18525 157.87815 DYNA INTERN> 79.11498 112.66536 0.00000 32.76252 35.67746 DYNA EXTERN> -160.98249 -479.62052 0.00000 -267.54454 0.00000 DYNA PRESS> 0.00000 -105.25210 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 -413.30594 245.81659 -659.12253 297.71489 DYNA PROP> 20.07236 -410.78315 252.08012 2.52279 -91.51842 DYNA INTERN> 72.88328 103.07473 0.00000 38.41737 30.52002 DYNA EXTERN> -165.29844 -468.32773 0.00000 -270.39177 0.00000 DYNA PRESS> 0.00000 61.01228 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 -412.68083 233.05697 -645.73781 282.26138 DYNA PROP> 20.54200 -410.78094 239.88128 1.89989 266.80916 DYNA INTERN> 81.22528 122.35802 0.00000 35.23061 32.01737 DYNA EXTERN> -164.39523 -484.91301 0.00000 -267.26085 0.00000 DYNA PRESS> 0.00000 -177.87278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.68083 233.05697 -645.73781 282.26138 DYNA PROP> 20.54200 -409.86815 239.88128 2.81269 266.80916 DYNA INTERN> 81.22528 122.35802 0.00000 35.23061 32.01737 DYNA EXTERN> -164.39523 -484.91301 0.00000 -267.26085 0.00000 DYNA PRESS> 0.00000 -177.87278 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 -413.07160 242.42732 -655.49892 293.61005 DYNA PROP> 20.32694 -410.96035 248.93180 2.11124 228.05999 DYNA INTERN> 80.33242 109.90769 0.00000 28.69556 33.75580 DYNA EXTERN> -148.78014 -486.40583 0.00000 -273.00443 0.00000 DYNA PRESS> 0.00000 -152.03999 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 -412.98137 242.34154 -655.32291 293.50617 DYNA PROP> 20.45717 -410.92170 249.02262 2.05967 545.92432 DYNA INTERN> 81.22126 105.91382 0.00000 26.87523 35.34528 DYNA EXTERN> -154.97635 -474.76821 0.00000 -274.93395 0.00000 DYNA PRESS> 0.00000 -363.94955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.98137 242.34154 -655.32291 293.50617 DYNA PROP> 20.45717 -410.42036 249.02262 2.56102 545.92432 DYNA INTERN> 81.22126 105.91382 0.00000 26.87523 35.34528 DYNA EXTERN> -154.97635 -474.76821 0.00000 -274.93395 0.00000 DYNA PRESS> 0.00000 -363.94955 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 -413.10859 242.74178 -655.85037 293.99091 DYNA PROP> 20.35590 -410.86363 249.29502 2.24496 495.45084 DYNA INTERN> 82.24579 100.30833 0.00000 31.07643 41.02931 DYNA EXTERN> -164.95788 -476.43837 0.00000 -269.11399 0.00000 DYNA PRESS> 0.00000 -330.30056 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 -413.15196 247.61414 -660.76609 299.89194 DYNA PROP> 20.21612 -410.52640 253.89290 2.62555 -328.61337 DYNA INTERN> 75.47339 102.89969 0.00000 33.55527 36.02849 DYNA EXTERN> -159.35066 -486.21187 0.00000 -263.16040 0.00000 DYNA PRESS> 0.00000 219.07558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.15196 247.61414 -660.76609 299.89194 DYNA PROP> 20.21612 -408.99629 253.89290 4.15567 -328.61337 DYNA INTERN> 75.47339 102.89969 0.00000 33.55527 36.02849 DYNA EXTERN> -159.35066 -486.21187 0.00000 -263.16040 0.00000 DYNA PRESS> 0.00000 219.07558 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 -413.41141 241.99354 -655.40495 293.08469 DYNA PROP> 19.53295 -410.62802 248.05023 2.78339 83.12298 DYNA INTERN> 63.37597 106.53594 0.00000 39.68230 37.55252 DYNA EXTERN> -161.76382 -475.01292 0.00000 -265.77495 0.00000 DYNA PRESS> 0.00000 -55.41532 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 -412.62077 238.30933 -650.93010 288.62265 DYNA PROP> 20.46418 -410.66307 244.95480 1.95770 199.10709 DYNA INTERN> 73.94829 98.53640 0.00000 38.40075 42.01276 DYNA EXTERN> -153.49405 -486.38308 0.00000 -263.95116 0.00000 DYNA PRESS> 0.00000 -132.73806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62077 238.30933 -650.93010 288.62265 DYNA PROP> 20.46418 -410.83329 244.95480 1.78748 199.10709 DYNA INTERN> 73.94829 98.53640 0.00000 38.40075 42.01276 DYNA EXTERN> -153.49405 -486.38308 0.00000 -263.95116 0.00000 DYNA PRESS> 0.00000 -132.73806 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 -413.39203 254.06211 -667.45414 307.70125 DYNA PROP> 19.69123 -410.72366 260.14896 2.66837 806.79954 DYNA INTERN> 79.38126 105.67959 0.00000 32.20422 29.75161 DYNA EXTERN> -159.24571 -487.10878 0.00000 -268.11632 0.00000 DYNA PRESS> 0.00000 -537.86636 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 -413.25238 238.41754 -651.66991 288.75370 DYNA PROP> 19.62077 -410.75651 244.40361 2.49587 -134.28285 DYNA INTERN> 71.46276 105.92030 0.00000 40.52468 36.57860 DYNA EXTERN> -148.80591 -487.26967 0.00000 -270.08068 0.00000 DYNA PRESS> 0.00000 89.52190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.93112 241.46374 -654.39486 292.44304 AVER PROP> 20.40649 -410.74233 248.02906 2.18879 256.31037 AVER INTERN> 77.87552 105.61627 0.00000 35.76330 35.42659 AVER EXTERN> -160.07904 -480.39158 0.00000 -268.60592 0.00000 AVER PRESS> 0.00000 -170.87358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1018.00000 0.33573 7.94047 8.15272 9.61691 FLUC PROP> 0.59245 0.10993 7.73534 0.34678 242.64792 FLUC INTERN> 6.06487 6.27047 0.00000 3.75935 4.11384 FLUC EXTERN> 6.39268 6.67027 0.00000 3.26918 0.00000 FLUC PRESS> 0.00000 161.76528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58713071E-04 1.58713071E-04 E AT STEP 0 : -410.82177 -410.82177 CORR. COEFFICIENT : 0.41677089 0.41677089 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.25238 238.41754 -651.66991 288.75370 DYNA PROP> 19.62077 -411.55453 244.40361 1.69785 -134.28285 DYNA INTERN> 71.46276 105.92030 0.00000 40.52468 36.57860 DYNA EXTERN> -148.80591 -487.26967 0.00000 -270.08068 0.00000 DYNA PRESS> 0.00000 89.52190 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 -412.85865 242.64875 -655.50740 293.87824 DYNA PROP> 20.01977 -410.76770 249.08119 2.09095 -72.08139 DYNA INTERN> 70.79574 99.21556 0.00000 41.21351 35.16951 DYNA EXTERN> -161.11255 -468.13514 0.00000 -272.65403 0.00000 DYNA PRESS> 0.00000 48.05426 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 -413.07111 240.53359 -653.60470 291.31651 DYNA PROP> 20.66533 -410.90817 246.95178 2.16294 23.27382 DYNA INTERN> 83.53544 104.09943 0.00000 38.79206 29.26097 DYNA EXTERN> -154.34738 -481.80244 0.00000 -273.14279 0.00000 DYNA PRESS> 0.00000 -15.51588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.07111 240.53359 -653.60470 291.31651 DYNA PROP> 20.66533 -409.39048 246.95178 3.68063 23.27382 DYNA INTERN> 83.53544 104.09943 0.00000 38.79206 29.26097 DYNA EXTERN> -154.34738 -481.80244 0.00000 -273.14279 0.00000 DYNA PRESS> 0.00000 -15.51588 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 -413.33754 251.77255 -665.11009 304.92831 DYNA PROP> 20.16479 -410.82009 258.05791 2.51745 154.12037 DYNA INTERN> 78.00065 94.30772 0.00000 43.83174 33.82020 DYNA EXTERN> -162.09024 -483.37875 0.00000 -269.60141 0.00000 DYNA PRESS> 0.00000 -102.74691 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 -412.43463 230.74062 -643.17525 279.45598 DYNA PROP> 20.82601 -410.90970 237.73554 1.52493 59.88535 DYNA INTERN> 76.69070 114.41562 0.00000 35.43141 38.30734 DYNA EXTERN> -147.57947 -492.32351 0.00000 -268.11734 0.00000 DYNA PRESS> 0.00000 -39.92356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.43463 230.74062 -643.17525 279.45598 DYNA PROP> 20.82601 -410.94168 237.73554 1.49295 59.88535 DYNA INTERN> 76.69070 114.41562 0.00000 35.43141 38.30734 DYNA EXTERN> -147.57947 -492.32351 0.00000 -268.11734 0.00000 DYNA PRESS> 0.00000 -39.92356 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 -413.22088 239.41521 -652.63609 289.96200 DYNA PROP> 20.38689 -410.92632 245.84672 2.29456 105.83415 DYNA INTERN> 78.99226 98.68188 0.00000 38.34192 33.81621 DYNA EXTERN> -147.44256 -484.19315 0.00000 -270.83264 0.00000 DYNA PRESS> 0.00000 -70.55610 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 -413.49829 255.63209 -669.13038 309.60269 DYNA PROP> 20.50998 -410.90562 261.91363 2.59267 247.83806 DYNA INTERN> 71.25844 99.81547 0.00000 41.43645 32.26145 DYNA EXTERN> -150.86747 -491.29410 0.00000 -271.74060 0.00000 DYNA PRESS> 0.00000 -165.22538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.49829 255.63209 -669.13038 309.60269 DYNA PROP> 20.50998 -413.35161 261.91363 0.14667 247.83806 DYNA INTERN> 71.25844 99.81547 0.00000 41.43645 32.26145 DYNA EXTERN> -150.86747 -491.29410 0.00000 -271.74060 0.00000 DYNA PRESS> 0.00000 -165.22538 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 -413.15452 253.64066 -666.79517 307.19082 DYNA PROP> 21.00913 -410.83972 260.22050 2.31480 269.79888 DYNA INTERN> 78.20992 111.39281 0.00000 29.33521 35.10738 DYNA EXTERN> -161.27254 -491.68222 0.00000 -267.88574 0.00000 DYNA PRESS> 0.00000 -179.86592 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 -412.91566 243.78592 -656.70158 295.25549 DYNA PROP> 20.89540 -410.93869 250.49567 1.97697 446.00845 DYNA INTERN> 79.36923 117.28388 0.00000 26.87857 37.60841 DYNA EXTERN> -168.97023 -480.66820 0.00000 -268.20325 0.00000 DYNA PRESS> 0.00000 -297.33897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.91566 243.78592 -656.70158 295.25549 DYNA PROP> 20.89540 -410.98961 250.49567 1.92605 446.00845 DYNA INTERN> 79.36923 117.28388 0.00000 26.87857 37.60841 DYNA EXTERN> -168.97023 -480.66820 0.00000 -268.20325 0.00000 DYNA PRESS> 0.00000 -297.33897 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 -412.96156 240.33017 -653.29173 291.07014 DYNA PROP> 20.75994 -410.88246 246.97953 2.07910 -208.03307 DYNA INTERN> 76.97054 114.61609 0.00000 31.80420 26.62039 DYNA EXTERN> -159.80403 -476.66755 0.00000 -266.83136 0.00000 DYNA PRESS> 0.00000 138.68872 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 -413.09366 234.16968 -647.26334 283.60901 DYNA PROP> 20.62728 -410.93060 240.85194 2.16305 495.58520 DYNA INTERN> 82.36679 111.91767 0.00000 35.29751 33.86558 DYNA EXTERN> -168.73451 -471.51987 0.00000 -270.45652 0.00000 DYNA PRESS> 0.00000 -330.39013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.03379 241.70034 -654.73413 292.72959 AVER PROP> 20.46192 -410.85692 248.23144 2.17687 255.97424 AVER INTERN> 77.13319 107.20223 0.00000 37.01905 34.04954 AVER EXTERN> -158.59350 -481.67294 0.00000 -269.87170 0.00000 AVER PRESS> 0.00000 -170.64949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1020.00000 0.39446 8.36943 8.61564 10.13644 FLUC PROP> 0.69857 0.07456 8.14553 0.42526 249.51203 FLUC INTERN> 6.13207 6.89736 0.00000 5.81267 4.01665 FLUC EXTERN> 7.58530 7.00318 0.00000 2.53516 0.00000 FLUC PRESS> 0.00000 166.34135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.10291468E-05 -6.10291468E-05 E AT STEP 0 : -410.82638 -410.82638 CORR. COEFFICIENT : -0.23627477 -0.23627477 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.09366 234.16968 -647.26334 283.60901 DYNA PROP> 20.62728 -410.80417 240.85194 2.28948 495.58520 DYNA INTERN> 82.36679 111.91767 0.00000 35.29751 33.86558 DYNA EXTERN> -168.73451 -471.51987 0.00000 -270.45652 0.00000 DYNA PRESS> 0.00000 -330.39013 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 -413.52523 246.90334 -660.42858 299.03108 DYNA PROP> 20.19231 -410.89501 253.21289 2.63022 454.45756 DYNA INTERN> 87.43204 105.51108 0.00000 28.71200 30.28721 DYNA EXTERN> -154.67517 -488.00775 0.00000 -269.68799 0.00000 DYNA PRESS> 0.00000 -302.97170 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 -412.48150 235.55206 -648.03356 285.28325 DYNA PROP> 21.73771 -410.86230 242.75972 1.61920 581.48027 DYNA INTERN> 86.65667 114.58208 0.00000 26.64727 27.28318 DYNA EXTERN> -162.97585 -469.43317 0.00000 -270.79373 0.00000 DYNA PRESS> 0.00000 -387.65352 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> 510200 1020.40000 -412.48150 235.55206 -648.03356 285.28325 DYNA PROP> 21.73771 -409.73069 242.75972 2.75082 581.48027 DYNA INTERN> 86.65667 114.58208 0.00000 26.64727 27.28318 DYNA EXTERN> -162.97585 -469.43317 0.00000 -270.79373 0.00000 DYNA PRESS> 0.00000 -387.65352 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 -413.19371 232.53176 -645.72547 281.62528 DYNA PROP> 20.26135 -410.82738 239.13648 2.36633 362.39074 DYNA INTERN> 80.82888 111.41930 0.00000 35.09785 33.58764 DYNA EXTERN> -145.06747 -491.61354 0.00000 -269.97814 0.00000 DYNA PRESS> 0.00000 -241.59383 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 -412.49262 223.05018 -635.54280 270.14189 DYNA PROP> 21.30757 -410.80905 230.20800 1.68357 48.67219 DYNA INTERN> 83.95767 111.68437 0.00000 26.77442 40.75808 DYNA EXTERN> -155.24183 -475.20756 0.00000 -268.26794 0.00000 DYNA PRESS> 0.00000 -32.44813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03677 OLD TEMPERATURE - 270.1419 NEW TEMPERATURE - 290.3736 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2477353 VELOCITY : -3.29043635E-14 -8.07552969E-15 1.51498045E-02 ANGULAR MOMENTUM : 72.283723 -231.71976 -5.05943949E-10 KINETIC ENERGY : 0.40362389 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.23556 239.30724 -635.54280 289.83124 DYNA PROP> 21.30757 -393.84947 246.46826 2.38609 50.66416 DYNA INTERN> 83.95767 111.68437 0.00000 26.77442 40.75808 DYNA EXTERN> -155.24183 -475.20756 0.00000 -268.26794 0.00000 DYNA PRESS> 0.00000 -33.77610 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 -396.35195 239.82918 -636.18113 290.46338 DYNA PROP> 21.31757 -394.22178 246.88328 2.13017 14.76115 DYNA INTERN> 75.35509 109.86203 0.00000 34.54642 39.77815 DYNA EXTERN> -156.72478 -472.14739 0.00000 -266.85066 0.00000 DYNA PRESS> 0.00000 -9.84077 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 -395.86518 229.85862 -625.72380 278.38777 DYNA PROP> 21.50697 -394.28310 237.30737 1.58208 664.33175 DYNA INTERN> 89.34358 120.61748 0.00000 34.48191 40.69746 DYNA EXTERN> -152.79420 -490.97974 0.00000 -267.09029 0.00000 DYNA PRESS> 0.00000 -442.88783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.86518 229.85862 -625.72380 278.38777 DYNA PROP> 21.50697 -393.74101 237.30737 2.12416 664.33175 DYNA INTERN> 89.34358 120.61748 0.00000 34.48191 40.69746 DYNA EXTERN> -152.79420 -490.97974 0.00000 -267.09029 0.00000 DYNA PRESS> 0.00000 -442.88783 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 -396.81210 246.37130 -643.18341 298.38671 DYNA PROP> 19.93247 -394.21465 252.66289 2.59745 685.16254 DYNA INTERN> 73.40856 116.80114 0.00000 34.86594 46.05193 DYNA EXTERN> -163.08920 -483.23593 0.00000 -267.98585 0.00000 DYNA PRESS> 0.00000 -456.77503 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 -396.82641 251.75368 -648.58009 304.90545 DYNA PROP> 19.92679 -394.08354 257.85644 2.74288 262.85196 DYNA INTERN> 75.27135 106.25201 0.00000 34.17948 41.20773 DYNA EXTERN> -152.10644 -484.67471 0.00000 -268.70951 0.00000 DYNA PRESS> 0.00000 -175.23464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98385 OLD TEMPERATURE - 304.9055 NEW TEMPERATURE - 295.1336 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2575835 VELOCITY : 1.85067395E-15 1.05473169E-14 -1.50135406E-03 ANGULAR MOMENTUM : -14.958483 37.415631 5.68414882E-11 KINETIC ENERGY : 3.96395807E-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> 510800 1021.60000 -404.90000 243.68009 -648.58009 295.12731 DYNA PROP> 19.92679 -402.86354 249.78086 2.03647 261.83826 DYNA INTERN> 75.27135 106.25201 0.00000 34.17948 41.20773 DYNA EXTERN> -152.10644 -484.67471 0.00000 -268.70951 0.00000 DYNA PRESS> 0.00000 -174.55884 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 -404.42605 250.11188 -654.53792 302.91702 DYNA PROP> 20.00374 -402.42698 256.65624 1.99906 -211.21212 DYNA INTERN> 82.95227 117.36713 0.00000 25.73202 38.24179 DYNA EXTERN> -154.27087 -495.85137 0.00000 -268.70889 0.00000 DYNA PRESS> 0.00000 140.80808 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 -404.58734 245.91263 -650.49997 297.83120 DYNA PROP> 19.84780 -402.34356 252.34495 2.24378 351.39409 DYNA INTERN> 80.39824 114.32061 0.00000 38.05266 33.99171 DYNA EXTERN> -156.58788 -491.53778 0.00000 -269.13753 0.00000 DYNA PRESS> 0.00000 -234.26272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.73482 244.83038 -649.56520 296.52046 AVER PROP> 20.54323 -402.51001 251.50568 2.22481 241.48476 AVER INTERN> 78.48916 111.50283 0.00000 31.85053 36.10483 AVER EXTERN> -156.85362 -482.10132 0.00000 -268.55762 0.00000 AVER PRESS> 0.00000 -160.98984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1022.00000 7.44161 9.40770 9.64227 11.39392 FLUC PROP> 0.63188 7.44986 9.22359 0.38516 261.55011 FLUC INTERN> 5.83887 6.95039 0.00000 3.47372 4.26138 FLUC EXTERN> 6.93905 6.59732 0.00000 1.52483 0.00000 FLUC PRESS> 0.00000 174.36674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61506514E-02 1.61506514E-02 E AT STEP 0 : -410.59341 -410.59341 CORR. COEFFICIENT : 0.62582197 0.62582197 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58734 245.91263 -650.49997 297.83120 DYNA PROP> 19.84780 -403.14948 252.34495 1.43786 351.39409 DYNA INTERN> 80.39824 114.32061 0.00000 38.05266 33.99171 DYNA EXTERN> -156.58788 -491.53778 0.00000 -269.13753 0.00000 DYNA PRESS> 0.00000 -234.26272 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 -404.65000 250.10342 -654.75342 302.90677 DYNA PROP> 20.24866 -402.42569 256.44383 2.22431 275.24253 DYNA INTERN> 75.68904 113.17214 0.00000 27.00765 39.01131 DYNA EXTERN> -149.40216 -495.84831 0.00000 -264.38310 0.00000 DYNA PRESS> 0.00000 -183.49502 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 -404.96168 250.11124 -655.07291 302.91624 DYNA PROP> 20.30288 -402.53229 256.55546 2.42939 99.92468 DYNA INTERN> 82.45665 102.04585 0.00000 33.13827 37.42656 DYNA EXTERN> -153.44014 -491.97508 0.00000 -264.72501 0.00000 DYNA PRESS> 0.00000 -66.61645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96168 250.11124 -655.07291 302.91624 DYNA PROP> 20.30288 -400.18968 256.55546 4.77200 99.92468 DYNA INTERN> 82.45665 102.04585 0.00000 33.13827 37.42656 DYNA EXTERN> -153.44014 -491.97508 0.00000 -264.72501 0.00000 DYNA PRESS> 0.00000 -66.61645 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 -404.91032 247.46056 -652.37087 299.70594 DYNA PROP> 20.18549 -402.44251 254.08519 2.46781 221.73231 DYNA INTERN> 78.59436 112.64004 0.00000 31.76254 39.45323 DYNA EXTERN> -161.39848 -485.83200 0.00000 -267.59057 0.00000 DYNA PRESS> 0.00000 -147.82154 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 -405.23819 260.93412 -666.17230 316.02412 DYNA PROP> 20.04033 -402.49264 267.36930 2.74554 596.60372 DYNA INTERN> 73.27052 115.70768 0.00000 25.54640 31.74004 DYNA EXTERN> -163.35068 -480.44352 0.00000 -268.64275 0.00000 DYNA PRESS> 0.00000 -397.73581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.23819 260.93412 -666.17230 316.02412 DYNA PROP> 20.04033 -400.57027 267.36930 4.66791 596.60372 DYNA INTERN> 73.27052 115.70768 0.00000 25.54640 31.74004 DYNA EXTERN> -163.35068 -480.44352 0.00000 -268.64275 0.00000 DYNA PRESS> 0.00000 -397.73581 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 -404.21304 231.78714 -636.00018 280.72346 DYNA PROP> 21.86005 -402.57939 239.13832 1.63365 808.16216 DYNA INTERN> 90.12443 112.72640 0.00000 34.69780 32.75043 DYNA EXTERN> -166.69063 -468.30744 0.00000 -271.30118 0.00000 DYNA PRESS> 0.00000 -538.77478 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 -404.81503 253.43407 -658.24910 306.94061 DYNA PROP> 20.67292 -402.51616 260.33900 2.29887 194.05354 DYNA INTERN> 76.33913 107.12529 0.00000 30.29640 32.14684 DYNA EXTERN> -152.62547 -482.96629 0.00000 -268.56500 0.00000 DYNA PRESS> 0.00000 -129.36902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81503 253.43407 -658.24910 306.94061 DYNA PROP> 20.67292 -401.97929 260.33900 2.83574 194.05354 DYNA INTERN> 76.33913 107.12529 0.00000 30.29640 32.14684 DYNA EXTERN> -152.62547 -482.96629 0.00000 -268.56500 0.00000 DYNA PRESS> 0.00000 -129.36902 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 -404.09150 229.62888 -633.72038 278.10953 DYNA PROP> 21.47679 -402.42158 236.96957 1.66992 -13.52658 DYNA INTERN> 81.60107 107.28218 0.00000 43.44164 40.91449 DYNA EXTERN> -141.60313 -501.37575 0.00000 -263.98087 0.00000 DYNA PRESS> 0.00000 9.01772 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 -404.40385 230.11633 -634.52018 278.69989 DYNA PROP> 21.73113 -402.48360 237.33802 1.92025 -331.15337 DYNA INTERN> 85.42365 102.48230 0.00000 38.98891 38.99786 DYNA EXTERN> -147.46537 -488.33999 0.00000 -264.60753 0.00000 DYNA PRESS> 0.00000 220.76891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.40385 230.11633 -634.52018 278.69989 DYNA PROP> 21.73113 -402.99429 237.33802 1.40956 -331.15337 DYNA INTERN> 85.42365 102.48230 0.00000 38.98891 38.99786 DYNA EXTERN> -147.46537 -488.33999 0.00000 -264.60753 0.00000 DYNA PRESS> 0.00000 220.76891 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 -404.76542 244.47092 -649.23635 296.08511 DYNA PROP> 21.14788 -402.39931 251.33599 2.36611 52.46265 DYNA INTERN> 82.95114 100.59766 0.00000 47.18762 32.50349 DYNA EXTERN> -157.72659 -487.75729 0.00000 -266.99237 0.00000 DYNA PRESS> 0.00000 -34.97510 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 -404.69390 237.62625 -642.32016 287.79536 DYNA PROP> 20.66110 -402.34490 244.57202 2.34901 524.56088 DYNA INTERN> 82.47097 115.09293 0.00000 43.42299 31.20021 DYNA EXTERN> -162.63430 -487.98769 0.00000 -263.88527 0.00000 DYNA PRESS> 0.00000 -349.70725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.72051 247.36912 -652.08963 299.59520 AVER PROP> 20.71578 -402.46838 254.12596 2.25213 253.16643 AVER INTERN> 79.95324 110.63737 0.00000 33.99781 35.44191 AVER EXTERN> -159.27734 -485.86872 0.00000 -266.97390 0.00000 AVER PRESS> 0.00000 -168.77762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1024.00000 0.38630 8.46694 8.71317 10.25453 FLUC PROP> 0.67579 0.07565 8.23476 0.41287 314.20747 FLUC INTERN> 6.34193 8.16149 0.00000 5.66680 4.27881 FLUC EXTERN> 7.89682 7.77748 0.00000 2.16583 0.00000 FLUC PRESS> 0.00000 209.47165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.75008075E-05 3.75008075E-05 E AT STEP 0 : -402.48715 -402.48715 CORR. COEFFICIENT : 0.14310676 0.14310676 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69390 237.62625 -642.32016 287.79536 DYNA PROP> 20.66110 -403.11561 244.57202 1.57830 524.56088 DYNA INTERN> 82.47097 115.09293 0.00000 43.42299 31.20021 DYNA EXTERN> -162.63430 -487.98769 0.00000 -263.88527 0.00000 DYNA PRESS> 0.00000 -349.70725 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 -404.37656 242.78285 -647.15941 294.04065 DYNA PROP> 21.21741 -402.34144 249.96961 2.03512 296.91896 DYNA INTERN> 76.61555 111.36038 0.00000 34.77010 38.98460 DYNA EXTERN> -154.23880 -492.46401 0.00000 -262.18724 0.00000 DYNA PRESS> 0.00000 -197.94598 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 -404.59907 242.21743 -646.81650 293.35584 DYNA PROP> 20.61738 -402.30259 249.06929 2.29648 352.18680 DYNA INTERN> 89.78146 104.04081 0.00000 36.80941 37.15940 DYNA EXTERN> -154.56433 -497.25066 0.00000 -262.79259 0.00000 DYNA PRESS> 0.00000 -234.79120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.59907 242.21743 -646.81650 293.35584 DYNA PROP> 20.61738 -401.61020 249.06929 2.98887 352.18680 DYNA INTERN> 89.78146 104.04081 0.00000 36.80941 37.15940 DYNA EXTERN> -154.56433 -497.25066 0.00000 -262.79259 0.00000 DYNA PRESS> 0.00000 -234.79120 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 -404.13098 255.08802 -659.21900 308.94376 DYNA PROP> 21.11652 -402.20100 262.34434 1.92998 252.30712 DYNA INTERN> 75.66100 107.90245 0.00000 33.66019 42.01521 DYNA EXTERN> -163.33521 -490.33055 0.00000 -264.79209 0.00000 DYNA PRESS> 0.00000 -168.20475 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 -404.68634 248.50991 -653.19625 300.97684 DYNA PROP> 20.31708 -402.42039 255.21783 2.26595 480.37570 DYNA INTERN> 75.49637 103.64384 0.00000 44.63200 34.59877 DYNA EXTERN> -159.58504 -483.97389 0.00000 -268.00832 0.00000 DYNA PRESS> 0.00000 -320.25047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.68634 248.50991 -653.19625 300.97684 DYNA PROP> 20.31708 -404.31856 255.21783 0.36778 480.37570 DYNA INTERN> 75.49637 103.64384 0.00000 44.63200 34.59877 DYNA EXTERN> -159.58504 -483.97389 0.00000 -268.00832 0.00000 DYNA PRESS> 0.00000 -320.25047 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 -404.62251 242.48168 -647.10418 293.67589 DYNA PROP> 20.38301 -402.50886 249.27035 2.11365 256.54602 DYNA INTERN> 74.89984 116.90267 0.00000 38.22422 28.60776 DYNA EXTERN> -158.53862 -476.42944 0.00000 -270.77061 0.00000 DYNA PRESS> 0.00000 -171.03068 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 -404.44284 249.43114 -653.87398 302.09257 DYNA PROP> 21.00182 -402.62287 256.36066 1.81997 -6.13396 DYNA INTERN> 84.81663 104.78502 0.00000 31.86483 28.61339 DYNA EXTERN> -163.75750 -469.45379 0.00000 -270.74257 0.00000 DYNA PRESS> 0.00000 4.08931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.44284 249.43114 -653.87398 302.09257 DYNA PROP> 21.00182 -398.75492 256.36066 5.68792 -6.13396 DYNA INTERN> 84.81663 104.78502 0.00000 31.86483 28.61339 DYNA EXTERN> -163.75750 -469.45379 0.00000 -270.74257 0.00000 DYNA PRESS> 0.00000 4.08931 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 -404.30776 238.55332 -642.86108 288.91815 DYNA PROP> 20.82466 -402.39184 245.53366 1.91592 158.06569 DYNA INTERN> 78.52869 120.54106 0.00000 25.98381 38.87239 DYNA EXTERN> -168.10299 -475.44463 0.00000 -263.23941 0.00000 DYNA PRESS> 0.00000 -105.37712 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 -404.11840 243.80861 -647.92701 295.28296 DYNA PROP> 21.17326 -402.37168 251.01083 1.74672 266.44954 DYNA INTERN> 87.26838 111.28016 0.00000 31.81723 38.65045 DYNA EXTERN> -163.28583 -488.84361 0.00000 -264.81379 0.00000 DYNA PRESS> 0.00000 -177.63302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.11840 243.80861 -647.92701 295.28296 DYNA PROP> 21.17326 -401.03214 251.01083 3.08626 266.44954 DYNA INTERN> 87.26838 111.28016 0.00000 31.81723 38.65045 DYNA EXTERN> -163.28583 -488.84361 0.00000 -264.81379 0.00000 DYNA PRESS> 0.00000 -177.63302 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 -405.01853 250.20750 -655.22603 303.03283 DYNA PROP> 20.21862 -402.47581 256.68263 2.54272 299.07900 DYNA INTERN> 74.85182 108.30153 0.00000 34.19598 32.80535 DYNA EXTERN> -144.85763 -491.06959 0.00000 -269.45350 0.00000 DYNA PRESS> 0.00000 -199.38600 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 -405.07360 250.50460 -655.57821 303.39266 DYNA PROP> 20.54911 -402.43531 256.89234 2.63829 168.25769 DYNA INTERN> 71.82946 107.50223 0.00000 36.97844 35.84162 DYNA EXTERN> -153.53087 -485.87696 0.00000 -268.32211 0.00000 DYNA PRESS> 0.00000 -112.17179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.65729 246.45169 -651.10898 298.48407 AVER PROP> 20.65471 -402.39661 253.23250 2.26068 269.12025 AVER INTERN> 79.53387 110.87931 0.00000 34.78402 34.67364 AVER EXTERN> -160.14675 -484.03495 0.00000 -266.79812 0.00000 AVER PRESS> 0.00000 -179.41350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1026.00000 0.35842 7.93254 8.14779 9.60730 FLUC PROP> 0.61905 0.12548 7.72586 0.37548 249.11113 FLUC INTERN> 6.37541 6.87549 0.00000 4.89534 3.81588 FLUC EXTERN> 6.70944 7.09727 0.00000 3.03168 0.00000 FLUC PRESS> 0.00000 166.07409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.98152688E-04 -1.98152688E-04 E AT STEP 0 : -402.29743 -402.29743 CORR. COEFFICIENT : -0.45588143 -0.45588143 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.07360 250.50460 -655.57821 303.39266 DYNA PROP> 20.54911 -403.37463 256.89234 1.69897 168.25769 DYNA INTERN> 71.82946 107.50223 0.00000 36.97844 35.84162 DYNA EXTERN> -153.53087 -485.87696 0.00000 -268.32211 0.00000 DYNA PRESS> 0.00000 -112.17179 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 -404.91416 261.85382 -666.76799 317.13800 DYNA PROP> 20.34898 -402.42047 268.10430 2.49369 60.31690 DYNA INTERN> 75.90060 105.13984 0.00000 31.03200 30.39560 DYNA EXTERN> -159.85762 -479.80892 0.00000 -269.56949 0.00000 DYNA PRESS> 0.00000 -40.21127 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 -405.18839 249.00438 -654.19278 301.57570 DYNA PROP> 19.49520 -402.41463 254.96711 2.77376 387.78220 DYNA INTERN> 71.90216 107.69646 0.00000 36.23910 37.40611 DYNA EXTERN> -168.61181 -471.13618 0.00000 -267.68861 0.00000 DYNA PRESS> 0.00000 -258.52147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18839 249.00438 -654.19278 301.57570 DYNA PROP> 19.49520 -406.71481 254.96711 -1.52642 387.78220 DYNA INTERN> 71.90216 107.69646 0.00000 36.23910 37.40611 DYNA EXTERN> -168.61181 -471.13618 0.00000 -267.68861 0.00000 DYNA PRESS> 0.00000 -258.52147 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 -404.72062 254.04309 -658.76371 307.67821 DYNA PROP> 20.60419 -402.47518 260.66508 2.24544 665.68928 DYNA INTERN> 74.94935 116.63023 0.00000 25.86661 32.39354 DYNA EXTERN> -162.79322 -476.78872 0.00000 -269.02150 0.00000 DYNA PRESS> 0.00000 -443.79285 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 -404.09924 229.39533 -633.49457 277.82668 DYNA PROP> 21.38338 -402.45729 236.60477 1.64195 844.87735 DYNA INTERN> 84.42146 120.89752 0.00000 39.57098 32.36423 DYNA EXTERN> -160.95575 -479.85225 0.00000 -269.94076 0.00000 DYNA PRESS> 0.00000 -563.25157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.09924 229.39533 -633.49457 277.82668 DYNA PROP> 21.38338 -400.74539 236.60477 3.35384 844.87735 DYNA INTERN> 84.42146 120.89752 0.00000 39.57098 32.36423 DYNA EXTERN> -160.95575 -479.85225 0.00000 -269.94076 0.00000 DYNA PRESS> 0.00000 -563.25157 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 -404.63768 242.80958 -647.44725 294.07301 DYNA PROP> 20.60615 -402.51333 249.46609 2.12434 504.83195 DYNA INTERN> 81.15179 111.20648 0.00000 29.92525 28.93152 DYNA EXTERN> -156.03117 -468.74010 0.00000 -273.89104 0.00000 DYNA PRESS> 0.00000 -336.55463 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 -404.99517 248.36870 -653.36387 300.80581 DYNA PROP> 19.70961 -402.46031 254.50332 2.53486 255.07678 DYNA INTERN> 72.76821 114.09752 0.00000 30.76053 36.31079 DYNA EXTERN> -166.42696 -467.04097 0.00000 -273.83297 0.00000 DYNA PRESS> 0.00000 -170.05118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99517 248.36870 -653.36387 300.80581 DYNA PROP> 19.70961 -404.67727 254.50332 0.31790 255.07678 DYNA INTERN> 72.76821 114.09752 0.00000 30.76053 36.31079 DYNA EXTERN> -166.42696 -467.04097 0.00000 -273.83297 0.00000 DYNA PRESS> 0.00000 -170.05118 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 -404.62043 246.18638 -650.80682 298.16275 DYNA PROP> 19.67033 -402.44551 252.60223 2.17492 -201.21692 DYNA INTERN> 70.29916 109.48473 0.00000 39.46869 33.53350 DYNA EXTERN> -158.92064 -474.24721 0.00000 -270.42505 0.00000 DYNA PRESS> 0.00000 134.14461 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 -404.65894 252.39598 -657.05492 305.68336 DYNA PROP> 20.03174 -402.50630 258.78852 2.15264 775.08359 DYNA INTERN> 81.54850 98.78924 0.00000 36.06471 34.85184 DYNA EXTERN> -161.48713 -473.43843 0.00000 -273.38364 0.00000 DYNA PRESS> 0.00000 -516.72240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.65894 252.39598 -657.05492 305.68336 DYNA PROP> 20.03174 -401.14690 258.78852 3.51204 775.08359 DYNA INTERN> 81.54850 98.78924 0.00000 36.06471 34.85184 DYNA EXTERN> -161.48713 -473.43843 0.00000 -273.38364 0.00000 DYNA PRESS> 0.00000 -516.72240 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 -404.57973 248.82946 -653.40919 301.36385 DYNA PROP> 20.28887 -402.57729 255.40856 2.00244 399.39224 DYNA INTERN> 71.88328 122.00283 0.00000 37.69660 29.19903 DYNA EXTERN> -163.02736 -477.87174 0.00000 -273.29184 0.00000 DYNA PRESS> 0.00000 -266.26150 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 -404.29557 242.42732 -646.72289 293.61005 DYNA PROP> 21.38021 -402.54086 249.36476 1.75472 108.46812 DYNA INTERN> 86.62240 104.18249 0.00000 38.56279 30.77569 DYNA EXTERN> -157.07081 -479.78857 0.00000 -270.00688 0.00000 DYNA PRESS> 0.00000 -72.31208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.64268 245.54517 -650.18785 297.38617 AVER PROP> 20.28723 -402.45424 252.11394 2.18844 248.87467 AVER INTERN> 76.07104 111.41817 0.00000 35.30281 34.22710 AVER EXTERN> -157.05711 -479.89521 0.00000 -270.25465 0.00000 AVER PRESS> 0.00000 -165.91645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1028.00000 0.38250 8.94990 9.18496 10.83946 FLUC PROP> 0.67860 0.08790 8.73831 0.41194 284.71503 FLUC INTERN> 6.29606 6.87926 0.00000 4.49196 3.77613 FLUC EXTERN> 8.09833 9.18502 0.00000 2.71958 0.00000 FLUC PRESS> 0.00000 189.81002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.18797383E-04 -2.18797383E-04 E AT STEP 0 : -402.34473 -402.34473 CORR. COEFFICIENT : -0.71859714 -0.71859714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.29557 242.42732 -646.72289 293.61005 DYNA PROP> 21.38021 -404.53525 249.36476 -0.23968 108.46812 DYNA INTERN> 86.62240 104.18249 0.00000 38.56279 30.77569 DYNA EXTERN> -157.07081 -479.78857 0.00000 -270.00688 0.00000 DYNA PRESS> 0.00000 -72.31208 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 -404.29665 235.06436 -639.36102 284.69258 DYNA PROP> 21.11217 -402.57028 242.01737 1.72637 -119.49698 DYNA INTERN> 74.67643 104.30241 0.00000 35.87269 38.88198 DYNA EXTERN> -163.90692 -454.83428 0.00000 -274.35333 0.00000 DYNA PRESS> 0.00000 79.66465 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 -404.94607 250.53168 -655.47775 303.42546 DYNA PROP> 20.15959 -402.44257 256.92041 2.50350 478.31752 DYNA INTERN> 77.40500 104.32396 0.00000 40.63398 24.54620 DYNA EXTERN> -159.99834 -472.13306 0.00000 -270.25550 0.00000 DYNA PRESS> 0.00000 -318.87835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94607 250.53168 -655.47775 303.42546 DYNA PROP> 20.15959 -401.43627 256.92041 3.50980 478.31752 DYNA INTERN> 77.40500 104.32396 0.00000 40.63398 24.54620 DYNA EXTERN> -159.99834 -472.13306 0.00000 -270.25550 0.00000 DYNA PRESS> 0.00000 -318.87835 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 -404.74526 245.21772 -649.96299 296.98958 DYNA PROP> 20.49897 -402.57907 251.92796 2.16620 125.86222 DYNA INTERN> 76.25446 107.80599 0.00000 38.46362 29.19014 DYNA EXTERN> -157.97650 -471.14412 0.00000 -272.55658 0.00000 DYNA PRESS> 0.00000 -83.90815 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 -404.59307 241.32863 -645.92170 292.27940 DYNA PROP> 20.93436 -402.47136 247.96443 2.12171 306.35009 DYNA INTERN> 82.38562 106.34049 0.00000 38.89160 32.08453 DYNA EXTERN> -165.51589 -466.97341 0.00000 -273.13465 0.00000 DYNA PRESS> 0.00000 -204.23339 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> 514400 1028.80000 -404.59307 241.32863 -645.92170 292.27940 DYNA PROP> 20.93436 -402.21199 247.96443 2.38107 306.35009 DYNA INTERN> 82.38562 106.34049 0.00000 38.89160 32.08453 DYNA EXTERN> -165.51589 -466.97341 0.00000 -273.13465 0.00000 DYNA PRESS> 0.00000 -204.23339 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 -405.17397 240.25565 -645.42962 290.97989 DYNA PROP> 19.81989 -402.36741 246.43915 2.80656 55.28432 DYNA INTERN> 79.06982 109.60123 0.00000 38.02955 30.93612 DYNA EXTERN> -152.39706 -481.34519 0.00000 -269.32409 0.00000 DYNA PRESS> 0.00000 -36.85621 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 -404.50686 236.95328 -641.46014 286.98030 DYNA PROP> 21.21484 -402.42502 243.88480 2.08184 9.08836 DYNA INTERN> 84.42114 112.07512 0.00000 37.46468 34.03827 DYNA EXTERN> -157.23089 -484.87345 0.00000 -267.35501 0.00000 DYNA PRESS> 0.00000 -6.05891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.50686 236.95328 -641.46014 286.98030 DYNA PROP> 21.21484 -400.59148 243.88480 3.91538 9.08836 DYNA INTERN> 84.42114 112.07512 0.00000 37.46468 34.03827 DYNA EXTERN> -157.23089 -484.87345 0.00000 -267.35501 0.00000 DYNA PRESS> 0.00000 -6.05891 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 -405.02174 266.96604 -671.98778 323.32953 DYNA PROP> 19.82165 -402.34179 273.36284 2.67995 257.97385 DYNA INTERN> 66.49836 101.12307 0.00000 39.23605 30.96015 DYNA EXTERN> -151.40136 -489.98535 0.00000 -268.41869 0.00000 DYNA PRESS> 0.00000 -171.98256 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 -404.79669 243.76201 -648.55870 295.22653 DYNA PROP> 20.51186 -402.31628 250.42660 2.48041 192.08990 DYNA INTERN> 78.87030 111.10202 0.00000 34.80281 32.40555 DYNA EXTERN> -151.69216 -486.89260 0.00000 -267.15462 0.00000 DYNA PRESS> 0.00000 -128.05993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98737 OLD TEMPERATURE - 295.2265 NEW TEMPERATURE - 287.8148 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5346125 VELOCITY : -2.92025737E-14 1.60014531E-14 9.39925351E-03 ANGULAR MOMENTUM : 160.11030 195.80712 -5.75568211E-11 KINETIC ENERGY : 0.15536369 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.11985 237.43885 -648.55870 287.56839 DYNA PROP> 20.51186 -408.89992 244.10184 2.21993 191.28232 DYNA INTERN> 78.87030 111.10202 0.00000 34.80281 32.40555 DYNA EXTERN> -151.69216 -486.89260 0.00000 -267.15462 0.00000 DYNA PRESS> 0.00000 -127.52155 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 -410.69995 240.66030 -651.36025 291.46997 DYNA PROP> 21.48688 -408.93945 247.75576 1.76050 73.64289 DYNA INTERN> 83.75385 100.66138 0.00000 35.00684 28.90164 DYNA EXTERN> -143.40424 -486.90972 0.00000 -269.37000 0.00000 DYNA PRESS> 0.00000 -49.09526 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 -411.05571 241.71816 -652.77387 292.75117 DYNA PROP> 20.42302 -408.81555 248.39062 2.24016 658.25306 DYNA INTERN> 82.00981 103.68360 0.00000 32.74370 25.78090 DYNA EXTERN> -150.43840 -476.21274 0.00000 -270.34075 0.00000 DYNA PRESS> 0.00000 -438.83537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.94651 243.76058 -649.70709 295.22480 AVER PROP> 20.40866 -403.72187 250.43024 2.22465 236.02163 AVER INTERN> 76.27090 108.02967 0.00000 38.84940 32.14308 AVER EXTERN> -157.59555 -477.04049 0.00000 -270.36410 0.00000 AVER PRESS> 0.00000 -157.34776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1030.00000 2.57901 9.26496 9.79998 11.22104 FLUC PROP> 0.67981 2.55189 9.07797 0.41403 257.43520 FLUC INTERN> 6.10921 6.44232 0.00000 4.40914 3.79447 FLUC EXTERN> 7.06235 8.21850 0.00000 1.91201 0.00000 FLUC PRESS> 0.00000 171.62347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.05895270E-03 -6.05895270E-03 E AT STEP 0 : -400.68936 -400.68936 CORR. COEFFICIENT : -0.68540056 -0.68540056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.05571 241.71816 -652.77387 292.75117 DYNA PROP> 20.42302 -407.82872 248.39062 3.22699 658.25306 DYNA INTERN> 82.00981 103.68360 0.00000 32.74370 25.78090 DYNA EXTERN> -150.43840 -476.21274 0.00000 -270.34075 0.00000 DYNA PRESS> 0.00000 -438.83537 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 -411.33820 255.93920 -667.27740 309.97464 DYNA PROP> 19.97684 -408.78803 262.20341 2.55017 606.04217 DYNA INTERN> 78.23925 108.67992 0.00000 25.25054 36.43389 DYNA EXTERN> -170.93739 -474.55904 0.00000 -270.38458 0.00000 DYNA PRESS> 0.00000 -404.02811 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 -411.24753 244.50223 -655.74977 296.12304 DYNA PROP> 20.15756 -408.74657 250.76033 2.50096 230.40634 DYNA INTERN> 70.55692 116.87506 0.00000 35.13222 35.83199 DYNA EXTERN> -164.30747 -481.43467 0.00000 -268.40382 0.00000 DYNA PRESS> 0.00000 -153.60423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03696 OLD TEMPERATURE - 296.1230 NEW TEMPERATURE - 318.4196 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4910428 VELOCITY : -5.33715314E-16 2.26361045E-15 4.25641540E-03 ANGULAR MOMENTUM : 14.662247 -63.608186 -3.90957726E-11 KINETIC ENERGY : 3.18603704E-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> 515200 1030.40000 -392.87298 262.87678 -655.74977 318.37693 DYNA PROP> 20.15756 -390.78646 269.13987 2.08652 232.80342 DYNA INTERN> 70.55692 116.87506 0.00000 35.13222 35.83199 DYNA EXTERN> -164.30747 -481.43467 0.00000 -268.40382 0.00000 DYNA PRESS> 0.00000 -155.20228 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 -392.36215 255.80245 -648.16459 309.80902 DYNA PROP> 20.35248 -389.99965 262.52747 2.36250 160.51091 DYNA INTERN> 78.13459 109.13294 0.00000 36.87648 30.66665 DYNA EXTERN> -162.41863 -469.46095 0.00000 -271.09568 0.00000 DYNA PRESS> 0.00000 -107.00728 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 -392.52268 261.45052 -653.97320 316.64954 DYNA PROP> 20.85910 -390.26970 268.19865 2.25299 315.14696 DYNA INTERN> 76.79813 102.45638 0.00000 37.69786 32.89378 DYNA EXTERN> -151.06187 -477.55187 0.00000 -275.20561 0.00000 DYNA PRESS> 0.00000 -210.09798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97485 OLD TEMPERATURE - 316.6495 NEW TEMPERATURE - 300.9243 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4940292 VELOCITY : 2.35531712E-15 -2.32463512E-15 -7.25414018E-04 ANGULAR MOMENTUM : -32.019056 -26.684263 3.74831589E-11 KINETIC ENERGY : 9.25411084E-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> 515400 1030.80000 -405.50882 248.46438 -653.97320 300.92170 DYNA PROP> 20.85910 -403.26181 255.20982 2.24700 313.83098 DYNA INTERN> 76.79813 102.45638 0.00000 37.69786 32.89378 DYNA EXTERN> -151.06187 -477.55187 0.00000 -275.20561 0.00000 DYNA PRESS> 0.00000 -209.22065 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 -405.35599 243.22048 -648.57646 294.57067 DYNA PROP> 20.87370 -403.45230 249.94545 1.90369 631.00153 DYNA INTERN> 81.91762 100.85146 0.00000 36.54966 38.73632 DYNA EXTERN> -148.62508 -480.73883 0.00000 -277.26762 0.00000 DYNA PRESS> 0.00000 -420.66769 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 -405.34340 235.00416 -640.34756 284.61968 DYNA PROP> 20.62356 -403.54575 241.86997 1.79764 -69.95240 DYNA INTERN> 69.99610 116.89356 0.00000 44.48447 37.68177 DYNA EXTERN> -168.90317 -464.91549 0.00000 -275.58481 0.00000 DYNA PRESS> 0.00000 46.63493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34340 235.00416 -640.34756 284.61968 DYNA PROP> 20.62356 -403.26345 241.86997 2.07994 -69.95240 DYNA INTERN> 69.99610 116.89356 0.00000 44.48447 37.68177 DYNA EXTERN> -168.90317 -464.91549 0.00000 -275.58481 0.00000 DYNA PRESS> 0.00000 46.63493 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 -405.64491 251.83805 -657.48296 305.00763 DYNA PROP> 20.70680 -403.51058 258.53222 2.13433 -167.35100 DYNA INTERN> 77.15403 110.38998 0.00000 34.52736 36.98010 DYNA EXTERN> -147.26787 -496.13720 0.00000 -273.12936 0.00000 DYNA PRESS> 0.00000 111.56733 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 -405.79023 242.88527 -648.67550 294.16469 DYNA PROP> 20.27713 -403.51900 249.29649 2.27122 166.42586 DYNA INTERN> 70.75640 119.66032 0.00000 38.20248 31.95899 DYNA EXTERN> -155.35997 -480.64360 0.00000 -273.25012 0.00000 DYNA PRESS> 0.00000 -110.95057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79023 242.88527 -648.67550 294.16469 DYNA PROP> 20.27713 -406.27737 249.29649 -0.48714 166.42586 DYNA INTERN> 70.75640 119.66032 0.00000 38.20248 31.95899 DYNA EXTERN> -155.35997 -480.64360 0.00000 -273.25012 0.00000 DYNA PRESS> 0.00000 -110.95057 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 -405.55919 237.82717 -643.38636 288.03869 DYNA PROP> 20.62440 -403.39340 244.50248 2.16579 348.48446 DYNA INTERN> 73.96015 122.14429 0.00000 38.70909 36.71121 DYNA EXTERN> -151.53639 -492.17937 0.00000 -271.19534 0.00000 DYNA PRESS> 0.00000 -232.32298 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 -405.33298 254.15074 -659.48371 307.80859 DYNA PROP> 21.07669 -403.27216 260.99581 2.06082 37.48128 DYNA INTERN> 77.42598 100.08960 0.00000 34.71097 33.58825 DYNA EXTERN> -152.79580 -480.47952 0.00000 -272.02320 0.00000 DYNA PRESS> 0.00000 -24.98752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.05276 245.34085 -649.39361 297.13871 AVER PROP> 20.56905 -401.83753 251.99169 2.21523 267.23620 AVER INTERN> 77.17403 109.34760 0.00000 36.87301 34.01295 AVER EXTERN> -157.51959 -476.41015 0.00000 -272.87147 0.00000 AVER PRESS> 0.00000 -178.15747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1032.00000 6.22132 9.47146 8.43338 11.47113 FLUC PROP> 0.56888 6.23479 9.35602 0.35371 226.58080 FLUC INTERN> 5.76900 7.12570 0.00000 3.84332 4.16241 FLUC EXTERN> 7.29068 7.73098 0.00000 3.18540 0.00000 FLUC PRESS> 0.00000 151.05387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24659489E-03 -1.24659489E-03 E AT STEP 0 : -401.21361 -401.21361 CORR. COEFFICIENT : -5.77182202E-02 -5.77182202E-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> 516000 1032.00000 -405.33298 254.15074 -659.48371 307.80859 DYNA PROP> 21.07669 -406.63211 260.99581 -1.29913 37.48128 DYNA INTERN> 77.42598 100.08960 0.00000 34.71097 33.58825 DYNA EXTERN> -152.79580 -480.47952 0.00000 -272.02320 0.00000 DYNA PRESS> 0.00000 -24.98752 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 -406.18196 266.86476 -673.04673 323.20688 DYNA PROP> 20.25947 -403.17338 273.02072 3.00858 488.07564 DYNA INTERN> 78.93810 91.84085 0.00000 38.38684 29.02748 DYNA EXTERN> -161.77733 -481.74925 0.00000 -267.71341 0.00000 DYNA PRESS> 0.00000 -325.38376 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 -405.12876 238.51529 -643.64406 288.87210 DYNA PROP> 21.96272 -403.32998 245.80042 1.79878 -148.19242 DYNA INTERN> 91.51857 109.61816 0.00000 36.25171 27.99300 DYNA EXTERN> -158.24057 -485.51397 0.00000 -265.27097 0.00000 DYNA PRESS> 0.00000 98.79495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12876 238.51529 -643.64406 288.87210 DYNA PROP> 21.96272 -402.60162 245.80042 2.52714 -148.19242 DYNA INTERN> 91.51857 109.61816 0.00000 36.25171 27.99300 DYNA EXTERN> -158.24057 -485.51397 0.00000 -265.27097 0.00000 DYNA PRESS> 0.00000 98.79495 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 -405.84257 258.49854 -664.34111 313.07433 DYNA PROP> 20.79550 -403.32431 265.05294 2.51827 406.77946 DYNA INTERN> 89.24752 101.96317 0.00000 37.01946 25.74779 DYNA EXTERN> -159.77028 -488.86983 0.00000 -269.67895 0.00000 DYNA PRESS> 0.00000 -271.18631 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 -405.36542 253.31212 -658.67754 306.79292 DYNA PROP> 21.79126 -403.55194 260.55467 1.81348 26.88775 DYNA INTERN> 86.21954 107.55813 0.00000 32.47929 35.32135 DYNA EXTERN> -164.69716 -482.19806 0.00000 -273.36063 0.00000 DYNA PRESS> 0.00000 -17.92517 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> 516400 1032.80000 -405.36542 253.31212 -658.67754 306.79292 DYNA PROP> 21.79126 -403.98747 260.55467 1.37795 26.88775 DYNA INTERN> 86.21954 107.55813 0.00000 32.47929 35.32135 DYNA EXTERN> -164.69716 -482.19806 0.00000 -273.36063 0.00000 DYNA PRESS> 0.00000 -17.92517 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 -406.23302 254.37119 -660.60421 308.07559 DYNA PROP> 20.31686 -403.36867 260.71263 2.86435 150.48642 DYNA INTERN> 73.82075 113.93291 0.00000 38.06689 36.47610 DYNA EXTERN> -170.30764 -478.59731 0.00000 -273.99592 0.00000 DYNA PRESS> 0.00000 -100.32428 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 -405.13595 242.07661 -647.21257 293.18530 DYNA PROP> 21.68012 -403.34154 249.14004 1.79442 51.93788 DYNA INTERN> 76.64149 95.29774 0.00000 45.44797 36.63934 DYNA EXTERN> -152.28793 -478.47196 0.00000 -270.47922 0.00000 DYNA PRESS> 0.00000 -34.62525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13595 242.07661 -647.21257 293.18530 DYNA PROP> 21.68012 -404.06680 249.14004 1.06916 51.93788 DYNA INTERN> 76.64149 95.29774 0.00000 45.44797 36.63934 DYNA EXTERN> -152.28793 -478.47196 0.00000 -270.47922 0.00000 DYNA PRESS> 0.00000 -34.62525 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 -405.96784 237.50966 -643.47750 287.65414 DYNA PROP> 19.97432 -403.09073 243.68286 2.87711 211.36581 DYNA INTERN> 80.33004 104.59052 0.00000 42.41991 32.21298 DYNA EXTERN> -157.21158 -477.49143 0.00000 -268.32794 0.00000 DYNA PRESS> 0.00000 -140.91054 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 -405.99241 251.07676 -657.06917 304.08562 DYNA PROP> 20.43834 -403.28015 257.51255 2.71226 293.57358 DYNA INTERN> 80.14268 104.43538 0.00000 32.55527 34.29216 DYNA EXTERN> -162.89848 -478.20128 0.00000 -267.39490 0.00000 DYNA PRESS> 0.00000 -195.71572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.99241 251.07676 -657.06917 304.08562 DYNA PROP> 20.43834 -403.10984 257.51255 2.88257 293.57358 DYNA INTERN> 80.14268 104.43538 0.00000 32.55527 34.29216 DYNA EXTERN> -162.89848 -478.20128 0.00000 -267.39490 0.00000 DYNA PRESS> 0.00000 -195.71572 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 -405.93462 250.42242 -656.35704 303.29313 DYNA PROP> 20.45093 -403.38279 256.92368 2.55182 106.84795 DYNA INTERN> 76.35101 100.10100 0.00000 36.85888 37.42332 DYNA EXTERN> -160.73525 -478.88949 0.00000 -267.46651 0.00000 DYNA PRESS> 0.00000 -71.23197 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 -405.46523 236.61943 -642.08466 286.57596 DYNA PROP> 20.87754 -403.45344 243.49679 2.01179 330.32771 DYNA INTERN> 79.74418 117.29216 0.00000 34.45493 31.98916 DYNA EXTERN> -149.75832 -490.69041 0.00000 -265.11634 0.00000 DYNA PRESS> 0.00000 -220.21847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.59829 246.77590 -652.37419 298.87673 AVER PROP> 20.92584 -403.33621 253.56147 2.26208 258.27553 AVER INTERN> 79.78350 107.65623 0.00000 37.74332 33.67327 AVER EXTERN> -159.72227 -482.13289 0.00000 -269.37535 0.00000 AVER PRESS> 0.00000 -172.18369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1034.00000 0.38208 9.16368 9.40136 11.09837 FLUC PROP> 0.64871 0.10593 8.99158 0.40277 233.81899 FLUC INTERN> 5.84079 7.37479 0.00000 4.27756 3.94820 FLUC EXTERN> 7.67835 8.30773 0.00000 3.05008 0.00000 FLUC PRESS> 0.00000 155.87933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17008784E-04 -1.17008784E-04 E AT STEP 0 : -403.27765 -403.27765 CORR. COEFFICIENT : -0.31887423 -0.31887423 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.46523 236.61943 -642.08466 286.57596 DYNA PROP> 20.87754 -406.18476 243.49679 -0.71953 330.32771 DYNA INTERN> 79.74418 117.29216 0.00000 34.45493 31.98916 DYNA EXTERN> -149.75832 -490.69041 0.00000 -265.11634 0.00000 DYNA PRESS> 0.00000 -220.21847 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 -405.60573 258.76730 -664.37303 313.39983 DYNA PROP> 21.08187 -403.30973 265.61062 2.29600 -9.57013 DYNA INTERN> 82.42670 100.89021 0.00000 39.29452 25.40540 DYNA EXTERN> -155.42421 -492.31298 0.00000 -264.65267 0.00000 DYNA PRESS> 0.00000 6.38009 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 -405.33271 248.78963 -654.12234 301.31561 DYNA PROP> 20.86059 -403.18173 255.73303 2.15098 -273.92742 DYNA INTERN> 76.78200 112.60118 0.00000 33.50825 38.46653 DYNA EXTERN> -153.36075 -503.00390 0.00000 -259.11565 0.00000 DYNA PRESS> 0.00000 182.61828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33271 248.78963 -654.12234 301.31561 DYNA PROP> 20.86059 -403.53719 255.73303 1.79552 -273.92742 DYNA INTERN> 76.78200 112.60118 0.00000 33.50825 38.46653 DYNA EXTERN> -153.36075 -503.00390 0.00000 -259.11565 0.00000 DYNA PRESS> 0.00000 182.61828 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 -405.51274 234.33173 -639.84447 283.80527 DYNA PROP> 21.21481 -403.37994 241.35704 2.13280 201.10309 DYNA INTERN> 83.39700 103.85888 0.00000 37.88865 36.72315 DYNA EXTERN> -153.07950 -483.05236 0.00000 -265.58029 0.00000 DYNA PRESS> 0.00000 -134.06873 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 -405.42183 265.00462 -670.42645 320.95401 DYNA PROP> 21.01041 -403.45261 271.95630 1.96922 309.85689 DYNA INTERN> 79.39848 93.87482 0.00000 38.30265 30.38020 DYNA EXTERN> -153.08100 -490.49154 0.00000 -268.81006 0.00000 DYNA PRESS> 0.00000 -206.57126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42183 265.00462 -670.42645 320.95401 DYNA PROP> 21.01041 -404.73336 271.95630 0.68848 309.85689 DYNA INTERN> 79.39848 93.87482 0.00000 38.30265 30.38020 DYNA EXTERN> -153.08100 -490.49154 0.00000 -268.81006 0.00000 DYNA PRESS> 0.00000 -206.57126 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 -406.24568 258.39869 -664.64437 312.95339 DYNA PROP> 20.21086 -403.29188 264.65391 2.95380 151.28952 DYNA INTERN> 72.28989 112.76822 0.00000 44.00596 34.75155 DYNA EXTERN> -167.05636 -491.82024 0.00000 -269.58340 0.00000 DYNA PRESS> 0.00000 -100.85968 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 -405.68583 259.24604 -664.93186 313.97964 DYNA PROP> 20.69939 -403.37568 265.91084 2.31015 190.29063 DYNA INTERN> 78.87197 107.68296 0.00000 36.68206 34.54339 DYNA EXTERN> -164.11340 -489.88112 0.00000 -268.71773 0.00000 DYNA PRESS> 0.00000 -126.86042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68583 259.24604 -664.93186 313.97964 DYNA PROP> 20.69939 -402.75982 265.91084 2.92600 190.29063 DYNA INTERN> 78.87197 107.68296 0.00000 36.68206 34.54339 DYNA EXTERN> -164.11340 -489.88112 0.00000 -268.71773 0.00000 DYNA PRESS> 0.00000 -126.86042 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 -405.21851 241.03183 -646.25034 291.91994 DYNA PROP> 21.32655 -403.16861 248.11374 2.04991 587.00353 DYNA INTERN> 86.83912 114.61393 0.00000 44.19151 25.58517 DYNA EXTERN> -158.74336 -491.27750 0.00000 -267.45921 0.00000 DYNA PRESS> 0.00000 -391.33569 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 -406.00787 251.15572 -657.16359 304.18124 DYNA PROP> 20.43493 -403.19406 257.48745 2.81381 99.19598 DYNA INTERN> 82.14579 108.64124 0.00000 36.48424 30.08600 DYNA EXTERN> -165.10769 -480.06924 0.00000 -269.34392 0.00000 DYNA PRESS> 0.00000 -66.13065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00787 251.15572 -657.16359 304.18124 DYNA PROP> 20.43493 -402.95716 257.48745 3.05071 99.19598 DYNA INTERN> 82.14579 108.64124 0.00000 36.48424 30.08600 DYNA EXTERN> -165.10769 -480.06924 0.00000 -269.34392 0.00000 DYNA PRESS> 0.00000 -66.13065 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 -405.40550 239.81550 -645.22100 290.44681 DYNA PROP> 20.54273 -403.33254 246.56608 2.07296 -68.40230 DYNA INTERN> 70.48965 117.03725 0.00000 36.93984 32.17643 DYNA EXTERN> -142.09624 -487.25039 0.00000 -272.51754 0.00000 DYNA PRESS> 0.00000 45.60153 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 -405.72899 247.46083 -653.18982 299.70627 DYNA PROP> 20.57539 -403.25352 253.94319 2.47547 -356.85666 DYNA INTERN> 75.18997 114.29074 0.00000 34.56062 32.36155 DYNA EXTERN> -153.18513 -487.68682 0.00000 -268.72075 0.00000 DYNA PRESS> 0.00000 237.90444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.54748 247.13910 -652.68658 299.31661 AVER PROP> 20.89531 -403.28346 253.92829 2.26402 252.13006 AVER INTERN> 80.01959 108.94075 0.00000 37.21309 34.15551 AVER EXTERN> -160.74148 -484.63549 0.00000 -267.63855 0.00000 AVER PRESS> 0.00000 -168.08671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1036.00000 0.39543 8.79437 9.04362 10.65109 FLUC PROP> 0.68231 0.09343 8.56061 0.42236 256.07017 FLUC INTERN> 5.88055 5.70982 0.00000 4.54500 3.82951 FLUC EXTERN> 7.08133 7.36004 0.00000 3.47599 0.00000 FLUC PRESS> 0.00000 170.71345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.20097192E-05 4.20097192E-05 E AT STEP 0 : -403.30448 -403.30448 CORR. COEFFICIENT : 0.12980531 0.12980531 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.72899 247.46083 -653.18982 299.70627 DYNA PROP> 20.57539 -404.35645 253.94319 1.37254 -356.85666 DYNA INTERN> 75.18997 114.29074 0.00000 34.56062 32.36155 DYNA EXTERN> -153.18513 -487.68682 0.00000 -268.72075 0.00000 DYNA PRESS> 0.00000 237.90444 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 -405.50762 235.36128 -640.86890 285.05219 DYNA PROP> 20.90464 -403.29994 242.08900 2.20769 -43.14545 DYNA INTERN> 75.79617 113.31830 0.00000 37.75705 38.43066 DYNA EXTERN> -142.19613 -496.05045 0.00000 -267.92449 0.00000 DYNA PRESS> 0.00000 28.76363 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 -405.97590 264.30462 -670.28052 320.10622 DYNA PROP> 19.61928 -403.26411 270.31713 2.71179 -39.56236 DYNA INTERN> 71.47784 105.41798 0.00000 40.89280 24.67834 DYNA EXTERN> -156.86618 -482.99564 0.00000 -272.88566 0.00000 DYNA PRESS> 0.00000 26.37490 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> 518200 1036.40000 -405.97590 264.30462 -670.28052 320.10622 DYNA PROP> 19.61928 -404.09054 270.31713 1.88536 -39.56236 DYNA INTERN> 71.47784 105.41798 0.00000 40.89280 24.67834 DYNA EXTERN> -156.86618 -482.99564 0.00000 -272.88566 0.00000 DYNA PRESS> 0.00000 26.37490 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 -405.71780 240.31269 -646.03049 291.04897 DYNA PROP> 19.92941 -403.33624 246.68207 2.38156 355.14163 DYNA INTERN> 68.72576 119.33506 0.00000 38.93781 31.88286 DYNA EXTERN> -163.33858 -466.48991 0.00000 -275.08349 0.00000 DYNA PRESS> 0.00000 -236.76108 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 -405.65206 262.45138 -668.10343 317.86171 DYNA PROP> 19.94628 -403.11138 268.61717 2.54068 444.58865 DYNA INTERN> 72.76796 100.22235 0.00000 32.70106 40.48037 DYNA EXTERN> -168.99856 -470.73575 0.00000 -274.54087 0.00000 DYNA PRESS> 0.00000 -296.39243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.65206 262.45138 -668.10343 317.86171 DYNA PROP> 19.94628 -404.59009 268.61717 1.06197 444.58865 DYNA INTERN> 72.76796 100.22235 0.00000 32.70106 40.48037 DYNA EXTERN> -168.99856 -470.73575 0.00000 -274.54087 0.00000 DYNA PRESS> 0.00000 -296.39243 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 -405.32159 243.37555 -648.69714 294.75848 DYNA PROP> 20.78023 -403.20028 250.06134 2.12131 395.36601 DYNA INTERN> 75.07295 116.68811 0.00000 35.98828 38.11312 DYNA EXTERN> -163.39162 -477.06404 0.00000 -274.10396 0.00000 DYNA PRESS> 0.00000 -263.57734 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 -404.64217 238.59029 -643.23247 288.96293 DYNA PROP> 21.75654 -403.11845 245.94965 1.52372 479.05452 DYNA INTERN> 89.67327 108.10535 0.00000 36.09873 37.12457 DYNA EXTERN> -167.64689 -476.74260 0.00000 -269.84489 0.00000 DYNA PRESS> 0.00000 -319.36968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64217 238.59029 -643.23247 288.96293 DYNA PROP> 21.75654 -400.34322 245.94965 4.29895 479.05452 DYNA INTERN> 89.67327 108.10535 0.00000 36.09873 37.12457 DYNA EXTERN> -167.64689 -476.74260 0.00000 -269.84489 0.00000 DYNA PRESS> 0.00000 -319.36968 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 -404.95672 240.75713 -645.71385 291.58724 DYNA PROP> 21.28710 -403.07507 247.91721 1.88165 -35.88172 DYNA INTERN> 77.42057 104.86167 0.00000 34.10955 40.10179 DYNA EXTERN> -142.75994 -492.03216 0.00000 -267.41533 0.00000 DYNA PRESS> 0.00000 23.92115 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 -405.40575 250.76335 -656.16909 303.70603 DYNA PROP> 20.76009 -402.91306 257.42532 2.49269 449.70298 DYNA INTERN> 83.35561 106.03272 0.00000 34.26772 31.56189 DYNA EXTERN> -157.92695 -485.50084 0.00000 -267.95925 0.00000 DYNA PRESS> 0.00000 -299.80199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.40575 250.76335 -656.16909 303.70603 DYNA PROP> 20.76009 -402.52243 257.42532 2.88331 449.70298 DYNA INTERN> 83.35561 106.03272 0.00000 34.26772 31.56189 DYNA EXTERN> -157.92695 -485.50084 0.00000 -267.95925 0.00000 DYNA PRESS> 0.00000 -299.80199 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 -405.53682 244.72988 -650.26670 296.39874 DYNA PROP> 20.59217 -402.92021 251.15094 2.61661 -29.17382 DYNA INTERN> 78.98137 109.68460 0.00000 36.77086 35.37821 DYNA EXTERN> -155.75577 -489.27463 0.00000 -266.05134 0.00000 DYNA PRESS> 0.00000 19.44921 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 -405.19799 256.16681 -661.36480 310.25031 DYNA PROP> 20.95211 -403.09230 263.00770 2.10569 730.06677 DYNA INTERN> 87.90823 94.99097 0.00000 33.42048 36.35355 DYNA EXTERN> -147.88661 -497.61445 0.00000 -268.53697 0.00000 DYNA PRESS> 0.00000 -486.71118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.37493 244.55483 -649.92975 296.18673 AVER PROP> 20.70012 -403.15353 251.22126 2.22140 240.58632 AVER INTERN> 79.07299 108.01063 0.00000 37.62398 34.38137 AVER EXTERN> -157.79644 -480.71901 0.00000 -270.50327 0.00000 AVER PRESS> 0.00000 -160.39088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1038.00000 0.35661 8.56003 8.76068 10.36728 FLUC PROP> 0.60647 0.14113 8.37441 0.36764 241.89556 FLUC INTERN> 6.09587 7.31615 0.00000 4.42358 4.08420 FLUC EXTERN> 6.45314 8.28609 0.00000 2.91173 0.00000 FLUC PRESS> 0.00000 161.26371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.02679596E-04 4.02679596E-04 E AT STEP 0 : -403.35507 -403.35507 CORR. COEFFICIENT : 0.82366308 0.82366308 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19799 256.16681 -661.36480 310.25031 DYNA PROP> 20.95211 -405.06499 263.00770 0.13300 730.06677 DYNA INTERN> 87.90823 94.99097 0.00000 33.42048 36.35355 DYNA EXTERN> -147.88661 -497.61445 0.00000 -268.53697 0.00000 DYNA PRESS> 0.00000 -486.71118 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 -405.65729 251.70336 -657.36065 304.84451 DYNA PROP> 20.86396 -403.15119 258.32503 2.50610 329.03773 DYNA INTERN> 81.31410 108.44562 0.00000 32.81061 35.05978 DYNA EXTERN> -154.42616 -490.09987 0.00000 -270.46474 0.00000 DYNA PRESS> 0.00000 -219.35848 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 -404.88487 226.63755 -631.52241 274.48665 DYNA PROP> 21.82872 -403.17687 233.95845 1.70799 117.89308 DYNA INTERN> 82.10490 114.71666 0.00000 37.21491 37.43047 DYNA EXTERN> -150.69520 -487.02317 0.00000 -265.27098 0.00000 DYNA PRESS> 0.00000 -78.59538 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88487 226.63755 -631.52241 274.48665 DYNA PROP> 21.82872 -402.52250 233.95845 2.36236 117.89308 DYNA INTERN> 82.10490 114.71666 0.00000 37.21491 37.43047 DYNA EXTERN> -150.69520 -487.02317 0.00000 -265.27098 0.00000 DYNA PRESS> 0.00000 -78.59538 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 -405.40736 243.02541 -648.43277 294.33441 DYNA PROP> 20.98071 -403.22840 249.66232 2.17896 -1.62803 DYNA INTERN> 80.17985 113.96373 0.00000 36.60335 37.13310 DYNA EXTERN> -164.92848 -480.71230 0.00000 -270.67203 0.00000 DYNA PRESS> 0.00000 1.08535 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 -404.69236 231.87394 -636.56630 280.82858 DYNA PROP> 21.71197 -403.20115 239.10443 1.49121 141.08070 DYNA INTERN> 79.28089 119.90468 0.00000 27.94900 38.34975 DYNA EXTERN> -147.95292 -482.05683 0.00000 -272.04086 0.00000 DYNA PRESS> 0.00000 -94.05380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69236 231.87394 -636.56630 280.82858 DYNA PROP> 21.71197 -402.71922 239.10443 1.97314 141.08070 DYNA INTERN> 79.28089 119.90468 0.00000 27.94900 38.34975 DYNA EXTERN> -147.95292 -482.05683 0.00000 -272.04086 0.00000 DYNA PRESS> 0.00000 -94.05380 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 -405.53495 249.93046 -655.46541 302.69730 DYNA PROP> 20.19049 -403.09858 256.35808 2.43637 313.52280 DYNA INTERN> 82.48441 110.22695 0.00000 33.66826 30.60950 DYNA EXTERN> -154.48087 -489.05473 0.00000 -268.91895 0.00000 DYNA PRESS> 0.00000 -209.01520 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 -405.90764 255.67636 -661.58400 309.65631 DYNA PROP> 19.76970 -403.08869 261.68746 2.81895 234.29744 DYNA INTERN> 78.49826 108.16166 0.00000 35.02678 29.27029 DYNA EXTERN> -156.60486 -490.05493 0.00000 -265.88120 0.00000 DYNA PRESS> 0.00000 -156.19829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90764 255.67636 -661.58400 309.65631 DYNA PROP> 19.76970 -404.43332 261.68746 1.47431 234.29744 DYNA INTERN> 78.49826 108.16166 0.00000 35.02678 29.27029 DYNA EXTERN> -156.60486 -490.05493 0.00000 -265.88120 0.00000 DYNA PRESS> 0.00000 -156.19829 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 -405.29770 246.35528 -651.65298 298.36731 DYNA PROP> 21.34160 -403.10947 253.11303 2.18824 123.28301 DYNA INTERN> 88.40256 100.54961 0.00000 33.18793 35.17423 DYNA EXTERN> -166.49939 -480.05121 0.00000 -262.41672 0.00000 DYNA PRESS> 0.00000 -82.18867 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 -405.33437 245.94213 -651.27650 297.86693 DYNA PROP> 21.00096 -403.25064 252.80746 2.08373 -21.40107 DYNA INTERN> 79.66733 111.94630 0.00000 42.00322 27.54361 DYNA EXTERN> -162.98029 -483.30705 0.00000 -266.14962 0.00000 DYNA PRESS> 0.00000 14.26738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33437 245.94213 -651.27650 297.86693 DYNA PROP> 21.00096 -401.52513 252.80746 3.80924 -21.40107 DYNA INTERN> 79.66733 111.94630 0.00000 42.00322 27.54361 DYNA EXTERN> -162.98029 -483.30705 0.00000 -266.14962 0.00000 DYNA PRESS> 0.00000 14.26738 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 -405.79143 252.10525 -657.89668 305.33125 DYNA PROP> 20.31935 -403.19061 258.61935 2.60082 473.46796 DYNA INTERN> 84.36123 110.50023 0.00000 29.37232 35.72741 DYNA EXTERN> -158.90996 -492.75072 0.00000 -266.19718 0.00000 DYNA PRESS> 0.00000 -315.64531 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 -405.67625 242.24744 -647.92369 293.39220 DYNA PROP> 20.09337 -403.10205 248.88793 2.57420 58.84044 DYNA INTERN> 77.72944 111.85284 0.00000 29.97079 39.80748 DYNA EXTERN> -148.18270 -492.22735 0.00000 -266.87420 0.00000 DYNA PRESS> 0.00000 -39.22696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.41428 245.49651 -650.91079 297.32723 AVER PROP> 20.82383 -403.16577 252.23803 2.24851 253.61188 AVER INTERN> 79.18297 111.21248 0.00000 34.59435 35.39340 AVER EXTERN> -157.68214 -485.73497 0.00000 -267.87688 0.00000 AVER PRESS> 0.00000 -169.07459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1040.00000 0.35406 8.39723 8.60265 10.17011 FLUC PROP> 0.58993 0.08483 8.19447 0.37718 222.56922 FLUC INTERN> 5.77114 6.21301 0.00000 3.83592 3.85805 FLUC EXTERN> 6.27677 6.89238 0.00000 2.97957 0.00000 FLUC PRESS> 0.00000 148.37948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.97691907E-05 -3.97691907E-05 E AT STEP 0 : -403.14586 -403.14586 CORR. COEFFICIENT : -0.13533991 -0.13533991 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67625 242.24744 -647.92369 293.39220 DYNA PROP> 20.09337 -402.26985 248.88793 3.40640 58.84044 DYNA INTERN> 77.72944 111.85284 0.00000 29.97079 39.80748 DYNA EXTERN> -148.18270 -492.22735 0.00000 -266.87420 0.00000 DYNA PRESS> 0.00000 -39.22696 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 -405.22794 239.53805 -644.76599 290.11078 DYNA PROP> 20.96126 -403.19475 246.62010 2.03319 -18.91190 DYNA INTERN> 82.67541 122.48526 0.00000 35.08539 37.27716 DYNA EXTERN> -164.71723 -489.13538 0.00000 -268.43660 0.00000 DYNA PRESS> 0.00000 12.60793 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 -404.81796 226.03156 -630.84953 273.75272 DYNA PROP> 22.37748 -403.30600 233.80798 1.51196 204.92193 DYNA INTERN> 88.31506 121.37394 0.00000 32.03491 35.78764 DYNA EXTERN> -162.98041 -476.88439 0.00000 -268.49627 0.00000 DYNA PRESS> 0.00000 -136.61462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81796 226.03156 -630.84953 273.75272 DYNA PROP> 22.37748 -403.04050 233.80798 1.77746 204.92193 DYNA INTERN> 88.31506 121.37394 0.00000 32.03491 35.78764 DYNA EXTERN> -162.98041 -476.88439 0.00000 -268.49627 0.00000 DYNA PRESS> 0.00000 -136.61462 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 -405.33916 254.80588 -660.14504 308.60205 DYNA PROP> 21.18673 -403.18491 262.01576 2.15424 695.48046 DYNA INTERN> 86.63719 109.69045 0.00000 35.20662 26.03035 DYNA EXTERN> -161.63242 -487.78131 0.00000 -268.29592 0.00000 DYNA PRESS> 0.00000 -463.65364 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 -405.37864 239.11933 -644.49798 289.60366 DYNA PROP> 21.02690 -403.24737 246.03056 2.13128 534.02532 DYNA INTERN> 83.10728 116.04629 0.00000 36.38676 32.86468 DYNA EXTERN> -170.21267 -475.81930 0.00000 -266.87101 0.00000 DYNA PRESS> 0.00000 -356.01688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.37864 239.11933 -644.49798 289.60366 DYNA PROP> 21.02690 -400.53349 246.03056 4.84515 534.02532 DYNA INTERN> 83.10728 116.04629 0.00000 36.38676 32.86468 DYNA EXTERN> -170.21267 -475.81930 0.00000 -266.87101 0.00000 DYNA PRESS> 0.00000 -356.01688 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 -406.25083 257.10964 -663.36046 311.39219 DYNA PROP> 19.40990 -403.15638 263.30750 3.09445 224.63209 DYNA INTERN> 71.25682 113.15977 0.00000 33.21669 28.15644 DYNA EXTERN> -171.30913 -471.60621 0.00000 -266.23484 0.00000 DYNA PRESS> 0.00000 -149.75473 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 -404.79493 238.45137 -643.24629 288.79467 DYNA PROP> 21.62025 -403.35096 246.08857 1.44397 459.94299 DYNA INTERN> 83.26327 121.54386 0.00000 38.48035 36.90296 DYNA EXTERN> -172.05846 -484.32880 0.00000 -267.04947 0.00000 DYNA PRESS> 0.00000 -306.62866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79493 238.45137 -643.24629 288.79467 DYNA PROP> 21.62025 -403.15626 246.08857 1.63867 459.94299 DYNA INTERN> 83.26327 121.54386 0.00000 38.48035 36.90296 DYNA EXTERN> -172.05846 -484.32880 0.00000 -267.04947 0.00000 DYNA PRESS> 0.00000 -306.62866 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 -405.60852 248.44736 -654.05588 300.90108 DYNA PROP> 20.89186 -403.21827 255.33981 2.39025 214.17594 DYNA INTERN> 80.36258 100.34296 0.00000 42.84693 37.89833 DYNA EXTERN> -167.97597 -481.22094 0.00000 -266.30978 0.00000 DYNA PRESS> 0.00000 -142.78396 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 -405.57837 248.10958 -653.68796 300.49199 DYNA PROP> 20.98998 -403.36811 255.12581 2.21026 135.80011 DYNA INTERN> 76.00542 108.69809 0.00000 43.45668 35.58833 DYNA EXTERN> -162.35241 -488.04996 0.00000 -267.03411 0.00000 DYNA PRESS> 0.00000 -90.53341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57837 248.10958 -653.68796 300.49199 DYNA PROP> 20.98998 -402.88694 255.12581 2.69143 135.80011 DYNA INTERN> 76.00542 108.69809 0.00000 43.45668 35.58833 DYNA EXTERN> -162.35241 -488.04996 0.00000 -267.03411 0.00000 DYNA PRESS> 0.00000 -90.53341 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 -405.39927 237.25689 -642.65616 287.34801 DYNA PROP> 21.51572 -403.36389 244.69538 2.03539 390.72775 DYNA INTERN> 84.60171 112.92266 0.00000 40.16243 35.64546 DYNA EXTERN> -160.58649 -486.78537 0.00000 -268.61655 0.00000 DYNA PRESS> 0.00000 -260.48516 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 -405.49253 240.28988 -645.78241 291.02134 DYNA PROP> 21.22292 -403.26822 247.66785 2.22431 521.01448 DYNA INTERN> 84.02467 116.87692 0.00000 35.33814 33.98848 DYNA EXTERN> -164.16258 -480.35165 0.00000 -271.49640 0.00000 DYNA PRESS> 0.00000 -347.34298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.55728 245.45501 -651.01228 297.27696 AVER PROP> 20.86913 -403.23484 252.42419 2.32243 259.04198 AVER INTERN> 79.61209 110.55766 0.00000 37.22419 34.13126 AVER EXTERN> -161.54613 -483.63172 0.00000 -267.35963 0.00000 AVER PRESS> 0.00000 -172.69465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1042.00000 0.35161 8.06955 8.29503 9.77325 FLUC PROP> 0.59150 0.06940 7.86902 0.37475 282.25425 FLUC INTERN> 5.92183 7.18159 0.00000 3.86224 3.86222 FLUC EXTERN> 7.59033 6.31256 0.00000 1.90633 0.00000 FLUC PRESS> 0.00000 188.16950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21184714E-04 -1.21184714E-04 E AT STEP 0 : -403.17419 -403.17419 CORR. COEFFICIENT : -0.50404292 -0.50404292 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49253 240.28988 -645.78241 291.02134 DYNA PROP> 21.22292 -402.80183 247.66785 2.69070 521.01448 DYNA INTERN> 84.02467 116.87692 0.00000 35.33814 33.98848 DYNA EXTERN> -164.16258 -480.35165 0.00000 -271.49640 0.00000 DYNA PRESS> 0.00000 -347.34298 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 -405.54791 246.95219 -652.50010 299.09024 DYNA PROP> 20.89947 -403.06345 254.00370 2.48446 143.49032 DYNA INTERN> 77.26438 107.95939 0.00000 39.66667 29.07939 DYNA EXTERN> -156.90416 -484.20536 0.00000 -265.36042 0.00000 DYNA PRESS> 0.00000 -95.66022 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 -404.86700 241.81357 -646.68058 292.86673 DYNA PROP> 21.92354 -403.08644 249.38950 1.78057 665.74249 DYNA INTERN> 87.39941 108.36308 0.00000 39.72312 31.80011 DYNA EXTERN> -160.37490 -485.21747 0.00000 -268.37393 0.00000 DYNA PRESS> 0.00000 -443.82833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86700 241.81357 -646.68058 292.86673 DYNA PROP> 21.92354 -401.55367 249.38950 3.31333 665.74249 DYNA INTERN> 87.39941 108.36308 0.00000 39.72312 31.80011 DYNA EXTERN> -160.37490 -485.21747 0.00000 -268.37393 0.00000 DYNA PRESS> 0.00000 -443.82833 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 -405.02009 226.81359 -631.83368 274.69985 DYNA PROP> 19.93371 -402.81899 233.76198 2.20110 217.64522 DYNA INTERN> 67.02221 135.84166 0.00000 35.25238 38.13008 DYNA EXTERN> -163.44055 -476.52181 0.00000 -268.11764 0.00000 DYNA PRESS> 0.00000 -145.09681 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 -404.98783 250.80851 -655.79634 303.76073 DYNA PROP> 20.89255 -402.91364 258.01912 2.07419 394.42120 DYNA INTERN> 82.28714 106.55386 0.00000 39.42393 30.17704 DYNA EXTERN> -159.44529 -487.40054 0.00000 -267.39247 0.00000 DYNA PRESS> 0.00000 -262.94747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.98783 250.80851 -655.79634 303.76073 DYNA PROP> 20.89255 -401.44361 258.01912 3.54422 394.42120 DYNA INTERN> 82.28714 106.55386 0.00000 39.42393 30.17704 DYNA EXTERN> -159.44529 -487.40054 0.00000 -267.39247 0.00000 DYNA PRESS> 0.00000 -262.94747 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 -405.74728 257.68499 -663.43228 312.08902 DYNA PROP> 20.57797 -402.91401 264.17815 2.83327 226.59489 DYNA INTERN> 74.52300 118.12884 0.00000 30.12522 36.68437 DYNA EXTERN> -169.16644 -484.64876 0.00000 -269.07851 0.00000 DYNA PRESS> 0.00000 -151.06326 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 -405.38335 255.11766 -660.50100 308.97965 DYNA PROP> 21.97941 -403.14957 262.32975 2.23378 791.91947 DYNA INTERN> 91.10698 104.90318 0.00000 29.90005 30.07392 DYNA EXTERN> -171.25999 -474.61878 0.00000 -270.60637 0.00000 DYNA PRESS> 0.00000 -527.94631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99041 OLD TEMPERATURE - 308.9797 NEW TEMPERATURE - 303.0822 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5642682 VELOCITY : 2.71156925E-15 8.86957642E-15 -9.35161332E-03 ANGULAR MOMENTUM : 274.89344 90.979904 2.01800304E-10 KINETIC ENERGY : 0.15379276 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.46832 250.03269 -660.50100 302.82111 DYNA PROP> 21.97941 -408.06578 257.24366 2.40254 791.35911 DYNA INTERN> 91.10698 104.90318 0.00000 29.90005 30.07392 DYNA EXTERN> -171.25999 -474.61878 0.00000 -270.60637 0.00000 DYNA PRESS> 0.00000 -527.57274 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 -410.42816 238.21742 -648.64559 288.51134 DYNA PROP> 21.42728 -408.23174 245.39804 2.19642 383.81438 DYNA INTERN> 84.45672 109.94726 0.00000 37.11748 34.61909 DYNA EXTERN> -157.04662 -487.79557 0.00000 -269.94393 0.00000 DYNA PRESS> 0.00000 -255.87625 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 -410.31695 252.89657 -663.21352 306.28964 DYNA PROP> 21.77735 -408.13737 259.90795 2.17958 321.24141 DYNA INTERN> 85.51578 108.97738 0.00000 31.77596 28.57570 DYNA EXTERN> -155.13538 -493.51219 0.00000 -269.41077 0.00000 DYNA PRESS> 0.00000 -214.16094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.31695 252.89657 -663.21352 306.28964 DYNA PROP> 21.77735 -404.73890 259.90795 5.57805 321.24141 DYNA INTERN> 85.51578 108.97738 0.00000 31.77596 28.57570 DYNA EXTERN> -155.13538 -493.51219 0.00000 -269.41077 0.00000 DYNA PRESS> 0.00000 -214.16094 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 -410.52342 250.85204 -661.37546 303.81345 DYNA PROP> 21.25172 -408.19286 257.70861 2.33055 403.08016 DYNA INTERN> 79.31282 122.19451 0.00000 28.33851 32.95420 DYNA EXTERN> -157.78735 -496.42559 0.00000 -269.96256 0.00000 DYNA PRESS> 0.00000 -268.72011 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 -410.94474 256.54130 -667.48604 310.70387 DYNA PROP> 20.19647 -408.16589 262.94522 2.77885 101.53840 DYNA INTERN> 68.06965 118.92006 0.00000 37.30874 30.82614 DYNA EXTERN> -171.19380 -483.75995 0.00000 -267.65688 0.00000 DYNA PRESS> 0.00000 -67.69227 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.40523 247.21256 -654.61779 299.40558 AVER PROP> 21.13859 -405.07262 254.20908 2.33261 245.28346 AVER INTERN> 81.26009 110.76446 0.00000 34.21452 34.17448 AVER EXTERN> -160.91103 -485.85142 0.00000 -268.26888 0.00000 AVER PRESS> 0.00000 -163.52230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1044.00000 2.57638 9.00108 9.75393 10.90145 FLUC PROP> 0.63651 2.55629 8.77053 0.41236 264.30686 FLUC INTERN> 6.32635 7.80367 0.00000 3.99649 3.89005 FLUC EXTERN> 6.52827 6.81510 0.00000 1.87951 0.00000 FLUC PRESS> 0.00000 176.20458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.47797712E-03 -7.47797712E-03 E AT STEP 0 : -401.32989 -401.32989 CORR. COEFFICIENT : -0.84446880 -0.84446880 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.94474 256.54130 -667.48604 310.70387 DYNA PROP> 20.19647 -408.60305 262.94522 2.34169 101.53840 DYNA INTERN> 68.06965 118.92006 0.00000 37.30874 30.82614 DYNA EXTERN> -171.19380 -483.75995 0.00000 -267.65688 0.00000 DYNA PRESS> 0.00000 -67.69227 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 -410.32822 251.32713 -661.65536 304.38885 DYNA PROP> 21.85931 -408.23959 258.57493 2.08863 167.05646 DYNA INTERN> 89.62785 104.41774 0.00000 31.65601 30.64593 DYNA EXTERN> -156.72748 -493.31378 0.00000 -267.96163 0.00000 DYNA PRESS> 0.00000 -111.37098 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 -410.87823 240.99811 -651.87633 291.87909 DYNA PROP> 20.79525 -408.24010 247.73714 2.63812 432.69099 DYNA INTERN> 88.04065 110.44155 0.00000 29.01244 37.99189 DYNA EXTERN> -153.78198 -491.05539 0.00000 -272.52550 0.00000 DYNA PRESS> 0.00000 -288.46066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.87823 240.99811 -651.87633 291.87909 DYNA PROP> 20.79525 -407.33965 247.73714 3.53858 432.69099 DYNA INTERN> 88.04065 110.44155 0.00000 29.01244 37.99189 DYNA EXTERN> -153.78198 -491.05539 0.00000 -272.52550 0.00000 DYNA PRESS> 0.00000 -288.46066 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 -411.24124 251.03331 -662.27455 304.03299 DYNA PROP> 20.21668 -408.52129 257.59211 2.71995 -157.87287 DYNA INTERN> 75.66041 111.26298 0.00000 33.10452 28.03740 DYNA EXTERN> -158.58681 -475.42489 0.00000 -276.32815 0.00000 DYNA PRESS> 0.00000 105.24858 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 -410.85990 260.52801 -671.38791 315.53227 DYNA PROP> 20.59420 -408.33906 267.31185 2.52085 54.02666 DYNA INTERN> 65.56134 114.14502 0.00000 28.90904 30.66529 DYNA EXTERN> -156.50774 -483.74739 0.00000 -270.41348 0.00000 DYNA PRESS> 0.00000 -36.01777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.85990 260.52801 -671.38791 315.53227 DYNA PROP> 20.59420 -410.86220 267.31185 -0.00230 54.02666 DYNA INTERN> 65.56134 114.14502 0.00000 28.90904 30.66529 DYNA EXTERN> -156.50774 -483.74739 0.00000 -270.41348 0.00000 DYNA PRESS> 0.00000 -36.01777 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 -411.07215 254.33154 -665.40369 308.02756 DYNA PROP> 19.96247 -408.23859 260.81447 2.83356 108.06658 DYNA INTERN> 71.44416 117.75815 0.00000 28.97025 29.48724 DYNA EXTERN> -152.13924 -489.02934 0.00000 -271.89491 0.00000 DYNA PRESS> 0.00000 -72.04439 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 -410.29318 245.25113 -655.54431 297.03004 DYNA PROP> 21.32195 -408.11830 252.46921 2.17488 160.71734 DYNA INTERN> 76.65396 107.97505 0.00000 37.34406 37.82693 DYNA EXTERN> -159.12351 -485.70080 0.00000 -270.51999 0.00000 DYNA PRESS> 0.00000 -107.14489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29318 245.25113 -655.54431 297.03004 DYNA PROP> 21.32195 -406.83310 252.46921 3.46008 160.71734 DYNA INTERN> 76.65396 107.97505 0.00000 37.34406 37.82693 DYNA EXTERN> -159.12351 -485.70080 0.00000 -270.51999 0.00000 DYNA PRESS> 0.00000 -107.14489 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 -411.06860 251.01351 -662.08211 304.00901 DYNA PROP> 20.26051 -408.18047 257.48873 2.88813 303.38926 DYNA INTERN> 79.31568 101.34407 0.00000 29.30409 39.93197 DYNA EXTERN> -149.87865 -490.83411 0.00000 -271.26517 0.00000 DYNA PRESS> 0.00000 -202.25951 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 -410.75458 246.79481 -657.54939 298.89964 DYNA PROP> 20.63195 -408.38800 253.76060 2.36658 212.97193 DYNA INTERN> 81.90218 104.85403 0.00000 33.65143 36.53646 DYNA EXTERN> -161.10168 -477.68928 0.00000 -275.70253 0.00000 DYNA PRESS> 0.00000 -141.98128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.75458 246.79481 -657.54939 298.89964 DYNA PROP> 20.63195 -407.90786 253.76060 2.84672 212.97193 DYNA INTERN> 81.90218 104.85403 0.00000 33.65143 36.53646 DYNA EXTERN> -161.10168 -477.68928 0.00000 -275.70253 0.00000 DYNA PRESS> 0.00000 -141.98128 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 -411.07365 233.15846 -644.23211 282.38429 DYNA PROP> 20.91024 -408.52224 240.05444 2.55141 160.73745 DYNA INTERN> 77.04610 121.01858 0.00000 36.64627 30.70608 DYNA EXTERN> -163.26529 -466.90277 0.00000 -279.48108 0.00000 DYNA PRESS> 0.00000 -107.15830 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 -411.33217 254.59287 -665.92504 308.34407 DYNA PROP> 19.87769 -408.21681 261.15130 3.11536 344.79926 DYNA INTERN> 66.40436 109.84417 0.00000 43.56813 28.63490 DYNA EXTERN> -167.04655 -471.12353 0.00000 -276.20653 0.00000 DYNA PRESS> 0.00000 -229.86618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.66193 243.87356 -654.53549 295.36163 AVER PROP> 21.09654 -408.33397 250.85691 2.32796 262.00437 AVER INTERN> 81.03003 110.43576 0.00000 33.94402 33.03113 AVER EXTERN> -156.65381 -483.22683 0.00000 -273.09579 0.00000 AVER PRESS> 0.00000 -174.66958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1046.00000 0.39738 8.80742 9.02829 10.66689 FLUC PROP> 0.61040 0.13140 8.57851 0.40989 262.60163 FLUC INTERN> 6.12075 7.20008 0.00000 4.90024 3.97387 FLUC EXTERN> 6.51484 7.76305 0.00000 3.74035 0.00000 FLUC PRESS> 0.00000 175.06775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.08467065E-04 -1.08467065E-04 E AT STEP 0 : -408.27968 -408.27968 CORR. COEFFICIENT : -0.23829768 -0.23829768 VELOCITIES HAVE BEEN SCALED - 1.03460 OLD TEMPERATURE - 308.3441 NEW TEMPERATURE - 330.0474 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8122024 VELOCITY : -7.41323880E-15 2.35852421E-14 -6.99800539E-03 ANGULAR MOMENTUM : 159.79181 2.1956227 1.02723611E-10 KINETIC ENERGY : 8.61214542E-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> 523000 1046.00000 -393.51843 272.40662 -665.92504 329.91876 DYNA PROP> 19.87769 -391.33590 278.96956 2.18253 346.97705 DYNA INTERN> 66.40436 109.84417 0.00000 43.56813 28.63490 DYNA EXTERN> -167.04655 -471.12353 0.00000 -276.20653 0.00000 DYNA PRESS> 0.00000 -231.31803 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 -392.49835 247.86444 -640.36279 300.19509 DYNA PROP> 21.30653 -390.19063 255.34927 2.30772 353.25440 DYNA INTERN> 78.95441 122.38787 0.00000 40.29209 32.44271 DYNA EXTERN> -156.36003 -481.48491 0.00000 -276.59493 0.00000 DYNA PRESS> 0.00000 -235.50294 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 -393.22958 253.55841 -646.78799 307.09120 DYNA PROP> 20.55919 -390.02055 260.28903 3.20903 -306.27744 DYNA INTERN> 82.39575 117.54217 0.00000 29.91571 35.36708 DYNA EXTERN> -157.05052 -486.31907 0.00000 -268.63910 0.00000 DYNA PRESS> 0.00000 204.18496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99198 OLD TEMPERATURE - 307.0912 NEW TEMPERATURE - 302.1823 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8171125 VELOCITY : -3.82439157E-15 1.97816840E-15 -1.21962813E-03 ANGULAR MOMENTUM : -3.9507117 12.831741 -2.82557705E-11 KINETIC ENERGY : 2.61587915E-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> 523200 1046.40000 -397.28555 249.50244 -646.78799 302.17892 DYNA PROP> 20.55919 -395.04303 256.23160 2.24252 -306.86631 DYNA INTERN> 82.39575 117.54217 0.00000 29.91571 35.36708 DYNA EXTERN> -157.05052 -486.31907 0.00000 -268.63910 0.00000 DYNA PRESS> 0.00000 204.57754 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 -396.42531 241.22618 -637.65149 292.15532 DYNA PROP> 21.67695 -394.17955 248.74780 2.24575 159.98806 DYNA INTERN> 91.76979 126.09206 0.00000 33.35665 29.15448 DYNA EXTERN> -162.97349 -483.69485 0.00000 -271.35613 0.00000 DYNA PRESS> 0.00000 -106.65871 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 -396.29996 229.33787 -625.63783 277.75708 DYNA PROP> 22.10041 -394.23722 236.98276 2.06274 -185.86290 DYNA INTERN> 93.37162 111.98046 0.00000 32.77884 39.40115 DYNA EXTERN> -150.51171 -479.27561 0.00000 -273.38257 0.00000 DYNA PRESS> 0.00000 123.90860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98923 OLD TEMPERATURE - 277.7571 NEW TEMPERATURE - 271.8075 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8172195 VELOCITY : -2.85408904E-15 -3.00980336E-16 3.64068770E-04 ANGULAR MOMENTUM : -7.5420041 53.086725 -1.56574234E-11 KINETIC ENERGY : 2.33093232E-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> 523400 1046.80000 -401.21518 224.42266 -625.63783 271.80413 DYNA PROP> 22.10041 -398.66505 232.06648 2.55013 -186.45215 DYNA INTERN> 93.37162 111.98046 0.00000 32.77884 39.40115 DYNA EXTERN> -150.51171 -479.27561 0.00000 -273.38257 0.00000 DYNA PRESS> 0.00000 124.30143 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 -401.81371 239.00738 -640.82109 289.46808 DYNA PROP> 21.85167 -399.31010 246.30054 2.50361 177.14874 DYNA INTERN> 87.29637 113.92942 0.00000 30.26780 34.83533 DYNA EXTERN> -159.37499 -476.88440 0.00000 -270.89063 0.00000 DYNA PRESS> 0.00000 -118.09916 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 -402.33989 249.38984 -651.72973 302.04255 DYNA PROP> 20.91766 -399.37529 256.01841 2.96460 658.57086 DYNA INTERN> 81.62023 106.94470 0.00000 37.24125 34.40896 DYNA EXTERN> -156.62182 -480.36181 0.00000 -274.96125 0.00000 DYNA PRESS> 0.00000 -439.04724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.33989 249.38984 -651.72973 302.04255 DYNA PROP> 20.91766 -402.58980 256.01841 -0.24991 658.57086 DYNA INTERN> 81.62023 106.94470 0.00000 37.24125 34.40896 DYNA EXTERN> -156.62182 -480.36181 0.00000 -274.96125 0.00000 DYNA PRESS> 0.00000 -439.04724 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 -402.15137 258.41090 -660.56227 312.96818 DYNA PROP> 21.75906 -399.41439 265.42870 2.73698 139.60534 DYNA INTERN> 79.10633 110.16777 0.00000 31.45312 35.44632 DYNA EXTERN> -159.28020 -482.46786 0.00000 -274.98775 0.00000 DYNA PRESS> 0.00000 -93.07023 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 -402.22238 260.43947 -662.66185 315.42504 DYNA PROP> 20.23701 -399.24954 267.03259 2.97284 233.25892 DYNA INTERN> 84.78805 95.30996 0.00000 30.78369 36.94873 DYNA EXTERN> -153.47594 -483.73303 0.00000 -273.28332 0.00000 DYNA PRESS> 0.00000 -155.50594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.22238 260.43947 -662.66185 315.42504 DYNA PROP> 20.23701 -400.04989 267.03259 2.17249 233.25892 DYNA INTERN> 84.78805 95.30996 0.00000 30.78369 36.94873 DYNA EXTERN> -153.47594 -483.73303 0.00000 -273.28332 0.00000 DYNA PRESS> 0.00000 -155.50594 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 -401.24237 237.52605 -638.76842 287.67400 DYNA PROP> 21.63860 -399.33252 244.99941 1.90985 599.82487 DYNA INTERN> 89.55976 109.29765 0.00000 31.01898 43.50991 DYNA EXTERN> -158.07028 -480.26356 0.00000 -273.82088 0.00000 DYNA PRESS> 0.00000 -399.88324 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 -401.39375 240.71879 -642.11254 291.54081 DYNA PROP> 21.46985 -399.54667 248.31588 1.84708 295.01299 DYNA INTERN> 100.17646 110.62611 0.00000 34.78983 27.93113 DYNA EXTERN> -173.01432 -463.37479 0.00000 -279.24695 0.00000 DYNA PRESS> 0.00000 -196.67532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.88429 247.48188 -646.36617 299.73176 AVER PROP> 21.36230 -396.46552 254.74112 2.41876 241.45934 AVER INTERN> 83.93299 110.94848 0.00000 35.48269 34.92060 AVER EXTERN> -155.91518 -482.34267 0.00000 -273.39308 0.00000 AVER PRESS> 0.00000 -160.97289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1048.00000 3.74674 9.00676 9.28265 10.90832 FLUC PROP> 0.70981 3.74719 8.76596 0.47220 255.70897 FLUC INTERN> 6.84989 7.43244 0.00000 4.88856 4.31788 FLUC EXTERN> 5.84876 6.35170 0.00000 2.36969 0.00000 FLUC PRESS> 0.00000 170.47265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.13339653E-02 -1.13339653E-02 E AT STEP 0 : -390.79288 -390.79288 CORR. COEFFICIENT : -0.87314216 -0.87314216 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.39375 240.71879 -642.11254 291.54081 DYNA PROP> 21.46985 -399.16648 248.31588 2.22726 295.01299 DYNA INTERN> 100.17646 110.62611 0.00000 34.78983 27.93113 DYNA EXTERN> -173.01432 -463.37479 0.00000 -279.24695 0.00000 DYNA PRESS> 0.00000 -196.67532 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 -401.89512 249.34936 -651.24448 301.99352 DYNA PROP> 21.28164 -399.20245 256.42029 2.69267 250.99650 DYNA INTERN> 77.79664 106.54495 0.00000 31.30990 42.82252 DYNA EXTERN> -155.34537 -480.58301 0.00000 -273.79010 0.00000 DYNA PRESS> 0.00000 -167.33100 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 -401.46065 246.38026 -647.84091 298.39756 DYNA PROP> 21.80351 -399.10960 253.93150 2.35105 337.31017 DYNA INTERN> 84.42793 103.94876 0.00000 43.48489 36.04140 DYNA EXTERN> -164.15561 -480.05522 0.00000 -271.53305 0.00000 DYNA PRESS> 0.00000 -224.87344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.46065 246.38026 -647.84091 298.39756 DYNA PROP> 21.80351 -397.12680 253.93150 4.33385 337.31017 DYNA INTERN> 84.42793 103.94876 0.00000 43.48489 36.04140 DYNA EXTERN> -164.15561 -480.05522 0.00000 -271.53305 0.00000 DYNA PRESS> 0.00000 -224.87344 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 -401.45898 249.33432 -650.79331 301.97530 DYNA PROP> 21.41630 -399.08571 256.57508 2.37327 142.61742 DYNA INTERN> 79.20968 105.66394 0.00000 34.39162 34.12030 DYNA EXTERN> -156.17361 -479.62014 0.00000 -268.38510 0.00000 DYNA PRESS> 0.00000 -95.07828 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 -402.47119 268.09176 -670.56295 324.69293 DYNA PROP> 19.42291 -399.17713 274.52500 3.29406 240.66232 DYNA INTERN> 68.58798 104.97684 0.00000 36.24425 28.10212 DYNA EXTERN> -155.51658 -484.54489 0.00000 -268.41267 0.00000 DYNA PRESS> 0.00000 -160.44155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47119 268.09176 -670.56295 324.69293 DYNA PROP> 19.42291 -401.13294 274.52500 1.33826 240.66232 DYNA INTERN> 68.58798 104.97684 0.00000 36.24425 28.10212 DYNA EXTERN> -155.51658 -484.54489 0.00000 -268.41267 0.00000 DYNA PRESS> 0.00000 -160.44155 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 -401.59945 249.14568 -650.74513 301.74683 DYNA PROP> 21.57604 -399.12916 256.24326 2.47030 163.27993 DYNA INTERN> 86.88988 101.88565 0.00000 41.40592 35.24360 DYNA EXTERN> -159.87511 -483.40803 0.00000 -272.88704 0.00000 DYNA PRESS> 0.00000 -108.85328 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 -401.45457 256.83449 -658.28906 311.05895 DYNA PROP> 21.84387 -399.09981 264.23443 2.35476 88.38884 DYNA INTERN> 88.44769 99.55823 0.00000 39.37316 32.43584 DYNA EXTERN> -157.79797 -489.57204 0.00000 -270.73397 0.00000 DYNA PRESS> 0.00000 -58.92590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.45457 256.83449 -658.28906 311.05895 DYNA PROP> 21.84387 -399.91050 264.23443 1.54407 88.38884 DYNA INTERN> 88.44769 99.55823 0.00000 39.37316 32.43584 DYNA EXTERN> -157.79797 -489.57204 0.00000 -270.73397 0.00000 DYNA PRESS> 0.00000 -58.92590 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 -401.65192 245.89517 -647.54708 297.81005 DYNA PROP> 21.06116 -399.12789 253.16930 2.52403 437.60152 DYNA INTERN> 79.22096 117.43817 0.00000 35.92362 36.31117 DYNA EXTERN> -150.29249 -497.23952 0.00000 -268.90900 0.00000 DYNA PRESS> 0.00000 -291.73435 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 -401.61568 241.39812 -643.01381 292.36357 DYNA PROP> 21.74880 -399.23727 248.86684 2.37841 123.86008 DYNA INTERN> 86.92299 116.80387 0.00000 36.80382 33.95951 DYNA EXTERN> -152.64565 -496.94778 0.00000 -267.91057 0.00000 DYNA PRESS> 0.00000 -82.57339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97928 OLD TEMPERATURE - 292.3636 NEW TEMPERATURE - 280.3722 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6946681 VELOCITY : 1.29432593E-14 -3.45248278E-15 5.03994853E-03 ANGULAR MOMENTUM : 11.161188 231.68341 -7.89234649E-11 KINETIC ENERGY : 4.46699031E-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> 524800 1049.60000 -411.61010 231.40371 -643.01381 280.25907 DYNA PROP> 21.74880 -409.12124 238.87042 2.48886 122.77658 DYNA INTERN> 86.92299 116.80387 0.00000 36.80382 33.95951 DYNA EXTERN> -152.64565 -496.94778 0.00000 -267.91057 0.00000 DYNA PRESS> 0.00000 -81.85105 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 -411.84968 252.19723 -664.04691 305.44264 DYNA PROP> 20.71775 -409.28885 259.04769 2.56083 61.70140 DYNA INTERN> 74.46266 110.80736 0.00000 36.03843 41.13682 DYNA EXTERN> -160.99505 -496.13425 0.00000 -269.36288 0.00000 DYNA PRESS> 0.00000 -41.13427 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 -411.80607 237.34990 -649.15597 287.46066 DYNA PROP> 21.70175 -409.35814 244.41005 2.44793 459.19428 DYNA INTERN> 90.65703 102.23580 0.00000 38.36833 38.81133 DYNA EXTERN> -174.31683 -473.39899 0.00000 -271.51264 0.00000 DYNA PRESS> 0.00000 -306.12952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.61499 248.16113 -651.77612 300.55443 AVER PROP> 21.42875 -401.20372 255.39330 2.41127 251.46404 AVER INTERN> 83.11019 106.85816 0.00000 36.22986 35.89185 AVER EXTERN> -158.43080 -484.49217 0.00000 -270.94320 0.00000 AVER PRESS> 0.00000 -167.64269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1050.00000 4.07401 8.84737 9.43280 10.71528 FLUC PROP> 0.60784 4.07396 8.62972 0.40916 271.57116 FLUC INTERN> 6.25771 7.22524 0.00000 3.91997 4.13692 FLUC EXTERN> 6.95828 8.17898 0.00000 2.87394 0.00000 FLUC PRESS> 0.00000 181.04744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.68481155E-03 -9.68481155E-03 E AT STEP 0 : -396.35647 -396.35647 CORR. COEFFICIENT : -0.68625200 -0.68625200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.80607 237.34990 -649.15597 287.46066 DYNA PROP> 21.70175 -409.06686 244.41005 2.73921 459.19428 DYNA INTERN> 90.65703 102.23580 0.00000 38.36833 38.81133 DYNA EXTERN> -174.31683 -473.39899 0.00000 -271.51264 0.00000 DYNA PRESS> 0.00000 -306.12952 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 -412.15479 260.10210 -672.25689 315.01644 DYNA PROP> 21.12599 -409.31583 266.88941 2.83896 291.89273 DYNA INTERN> 79.75738 95.38448 0.00000 37.67625 29.65126 DYNA EXTERN> -158.27830 -489.96099 0.00000 -266.48698 0.00000 DYNA PRESS> 0.00000 -194.59515 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 -412.24665 254.06528 -666.31192 307.70508 DYNA PROP> 20.95724 -409.20033 260.65161 3.04631 455.13740 DYNA INTERN> 83.44869 97.43670 0.00000 35.44471 32.74720 DYNA EXTERN> -166.94934 -479.39561 0.00000 -269.04427 0.00000 DYNA PRESS> 0.00000 -303.42493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.24665 254.06528 -666.31192 307.70508 DYNA PROP> 20.95724 -410.81716 260.65161 1.42949 455.13740 DYNA INTERN> 83.44869 97.43670 0.00000 35.44471 32.74720 DYNA EXTERN> -166.94934 -479.39561 0.00000 -269.04427 0.00000 DYNA PRESS> 0.00000 -303.42493 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 -411.34205 236.52041 -647.86247 286.45604 DYNA PROP> 21.80354 -409.24493 243.89403 2.09712 343.06706 DYNA INTERN> 91.18366 104.22900 0.00000 40.54636 34.45570 DYNA EXTERN> -155.00379 -492.29292 0.00000 -270.98048 0.00000 DYNA PRESS> 0.00000 -228.71137 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 -411.59322 247.34464 -658.93786 299.56555 DYNA PROP> 21.27655 -409.39112 254.38224 2.20210 142.99673 DYNA INTERN> 80.86981 106.39600 0.00000 31.61016 37.73507 DYNA EXTERN> -163.67000 -477.44829 0.00000 -274.43062 0.00000 DYNA PRESS> 0.00000 -95.33115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.59322 247.34464 -658.93786 299.56555 DYNA PROP> 21.27655 -408.68001 254.38224 2.91321 142.99673 DYNA INTERN> 80.86981 106.39600 0.00000 31.61016 37.73507 DYNA EXTERN> -163.67000 -477.44829 0.00000 -274.43062 0.00000 DYNA PRESS> 0.00000 -95.33115 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 -411.71478 243.59624 -655.31102 295.02576 DYNA PROP> 20.95006 -409.13731 250.38766 2.57747 432.86625 DYNA INTERN> 83.07968 111.87892 0.00000 37.56618 38.15975 DYNA EXTERN> -162.84860 -492.51751 0.00000 -270.62944 0.00000 DYNA PRESS> 0.00000 -288.57750 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 -411.54325 235.47345 -647.01671 285.18804 DYNA PROP> 20.78517 -409.23923 242.40937 2.30402 -235.74601 DYNA INTERN> 80.52483 109.92910 0.00000 45.33341 32.57405 DYNA EXTERN> -169.01668 -480.95675 0.00000 -265.40467 0.00000 DYNA PRESS> 0.00000 157.16400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.54325 235.47345 -647.01671 285.18804 DYNA PROP> 20.78517 -408.02233 242.40937 3.52092 -235.74601 DYNA INTERN> 80.52483 109.92910 0.00000 45.33341 32.57405 DYNA EXTERN> -169.01668 -480.95675 0.00000 -265.40467 0.00000 DYNA PRESS> 0.00000 157.16400 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 -412.03998 242.97492 -655.01490 294.27327 DYNA PROP> 21.14446 -409.33895 249.81772 2.70103 346.74261 DYNA INTERN> 83.22924 112.06609 0.00000 37.84221 38.79032 DYNA EXTERN> -165.08731 -491.97860 0.00000 -269.87686 0.00000 DYNA PRESS> 0.00000 -231.16174 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 -411.49562 241.34849 -652.84411 292.30345 DYNA PROP> 22.15589 -409.24405 248.58928 2.25156 468.57858 DYNA INTERN> 95.63743 102.51932 0.00000 35.38908 29.51614 DYNA EXTERN> -155.88595 -493.44599 0.00000 -266.57413 0.00000 DYNA PRESS> 0.00000 -312.38572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.49562 241.34849 -652.84411 292.30345 DYNA PROP> 22.15589 -407.98715 248.58928 3.50847 468.57858 DYNA INTERN> 95.63743 102.51932 0.00000 35.38908 29.51614 DYNA EXTERN> -155.88595 -493.44599 0.00000 -266.57413 0.00000 DYNA PRESS> 0.00000 -312.38572 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 -412.04380 253.45395 -665.49775 306.96469 DYNA PROP> 20.93885 -409.23757 260.16306 2.80623 29.16070 DYNA INTERN> 84.29064 94.64937 0.00000 37.04902 31.53562 DYNA EXTERN> -163.13054 -485.64241 0.00000 -264.24946 0.00000 DYNA PRESS> 0.00000 -19.44047 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 -410.98749 237.09133 -648.07882 287.14750 DYNA PROP> 22.73635 -409.32719 244.71934 1.66030 -166.05145 DYNA INTERN> 92.48537 117.88492 0.00000 30.19571 29.49857 DYNA EXTERN> -157.77727 -498.78070 0.00000 -261.58541 0.00000 DYNA PRESS> 0.00000 110.70097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.64840 243.29676 -654.94516 294.66306 AVER PROP> 21.41477 -409.29066 250.37164 2.35774 248.18123 AVER INTERN> 84.39846 106.63954 0.00000 36.30119 35.27113 AVER EXTERN> -162.57028 -486.65416 0.00000 -268.33104 0.00000 AVER PRESS> 0.00000 -165.45415 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1052.00000 0.35185 7.94175 8.16061 9.61846 FLUC PROP> 0.61822 0.08272 7.73532 0.37574 253.77374 FLUC INTERN> 6.44739 7.45803 0.00000 4.11153 3.94465 FLUC EXTERN> 6.62242 6.80939 0.00000 3.08507 0.00000 FLUC PRESS> 0.00000 169.18250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.43422907E-05 8.43422907E-05 E AT STEP 0 : -409.33287 -409.33287 CORR. COEFFICIENT : 0.29433214 0.29433214 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.98749 237.09133 -648.07882 287.14750 DYNA PROP> 22.73635 -408.33299 244.71934 2.65450 -166.05145 DYNA INTERN> 92.48537 117.88492 0.00000 30.19571 29.49857 DYNA EXTERN> -157.77727 -498.78070 0.00000 -261.58541 0.00000 DYNA PRESS> 0.00000 110.70097 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 -411.97240 233.83038 -645.80278 283.19808 DYNA PROP> 21.60783 -409.36145 240.93279 2.61095 721.66408 DYNA INTERN> 89.26045 115.45173 0.00000 36.40483 33.93768 DYNA EXTERN> -171.14592 -477.51449 0.00000 -272.19706 0.00000 DYNA PRESS> 0.00000 -481.10939 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 -411.31825 241.72733 -653.04558 292.76227 DYNA PROP> 22.10183 -409.26758 249.28289 2.05067 193.89344 DYNA INTERN> 87.12729 115.09515 0.00000 29.59801 39.90547 DYNA EXTERN> -173.95759 -481.13656 0.00000 -269.67734 0.00000 DYNA PRESS> 0.00000 -129.26230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.31825 241.72733 -653.04558 292.76227 DYNA PROP> 22.10183 -407.22718 249.28289 4.09108 193.89344 DYNA INTERN> 87.12729 115.09515 0.00000 29.59801 39.90547 DYNA EXTERN> -173.95759 -481.13656 0.00000 -269.67734 0.00000 DYNA PRESS> 0.00000 -129.26230 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 -411.68751 248.06391 -659.75142 300.43667 DYNA PROP> 21.29384 -409.34410 255.23226 2.34341 860.39204 DYNA INTERN> 89.28355 105.94835 0.00000 26.88988 42.92717 DYNA EXTERN> -164.88463 -487.72049 0.00000 -272.19525 0.00000 DYNA PRESS> 0.00000 -573.59469 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 -411.86623 244.99342 -656.85965 296.71792 DYNA PROP> 21.55051 -409.38693 252.09001 2.47930 -84.24392 DYNA INTERN> 74.55031 125.84306 0.00000 26.72788 39.46325 DYNA EXTERN> -169.39701 -484.47388 0.00000 -269.57325 0.00000 DYNA PRESS> 0.00000 56.16261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.86623 244.99342 -656.85965 296.71792 DYNA PROP> 21.55051 -409.68366 252.09001 2.18256 -84.24392 DYNA INTERN> 74.55031 125.84306 0.00000 26.72788 39.46325 DYNA EXTERN> -169.39701 -484.47388 0.00000 -269.57325 0.00000 DYNA PRESS> 0.00000 56.16261 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 -411.77334 250.72802 -662.50136 303.66324 DYNA PROP> 21.03873 -409.31256 257.76592 2.46078 124.64119 DYNA INTERN> 80.48990 107.05143 0.00000 31.88635 30.29166 DYNA EXTERN> -165.14827 -475.84073 0.00000 -271.23170 0.00000 DYNA PRESS> 0.00000 -83.09413 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 -411.58234 246.24945 -657.83179 298.23913 DYNA PROP> 21.97976 -409.41687 253.66543 2.16547 967.11967 DYNA INTERN> 93.07264 103.28399 0.00000 29.95637 34.10966 DYNA EXTERN> -169.95144 -477.67648 0.00000 -270.62652 0.00000 DYNA PRESS> 0.00000 -644.74645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.58234 246.24945 -657.83179 298.23913 DYNA PROP> 21.97976 -411.42228 253.66543 0.16006 967.11967 DYNA INTERN> 93.07264 103.28399 0.00000 29.95637 34.10966 DYNA EXTERN> -169.95144 -477.67648 0.00000 -270.62652 0.00000 DYNA PRESS> 0.00000 -644.74645 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 -412.06399 241.09564 -653.15963 291.99722 DYNA PROP> 21.28471 -409.29819 247.86971 2.76580 267.52377 DYNA INTERN> 78.67954 101.61508 0.00000 33.97082 44.43128 DYNA EXTERN> -144.13226 -495.86066 0.00000 -271.86343 0.00000 DYNA PRESS> 0.00000 -178.34918 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 -412.17842 253.78018 -665.95859 307.35979 DYNA PROP> 20.56811 -409.27114 260.33431 2.90728 446.95875 DYNA INTERN> 78.72502 106.92128 0.00000 41.11011 35.82071 DYNA EXTERN> -172.61796 -484.23525 0.00000 -271.68250 0.00000 DYNA PRESS> 0.00000 -297.97250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.17842 253.78018 -665.95859 307.35979 DYNA PROP> 20.56811 -412.24341 260.33431 -0.06499 446.95875 DYNA INTERN> 78.72502 106.92128 0.00000 41.11011 35.82071 DYNA EXTERN> -172.61796 -484.23525 0.00000 -271.68250 0.00000 DYNA PRESS> 0.00000 -297.97250 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 -411.60340 253.74883 -665.35223 307.32183 DYNA PROP> 20.70629 -409.14687 260.62268 2.45653 229.76804 DYNA INTERN> 78.91666 101.98130 0.00000 35.96336 34.90962 DYNA EXTERN> -157.54009 -489.25108 0.00000 -270.33201 0.00000 DYNA PRESS> 0.00000 -153.17869 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 -411.37969 243.47339 -654.85308 294.87697 DYNA PROP> 21.39881 -409.13167 250.63430 2.24802 -0.93656 DYNA INTERN> 85.51948 104.69045 0.00000 28.37384 41.00823 DYNA EXTERN> -166.75219 -476.03811 0.00000 -271.65478 0.00000 DYNA PRESS> 0.00000 0.62437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.65574 244.95099 -656.60673 296.66654 AVER PROP> 21.47652 -409.27551 252.08917 2.38024 267.08763 AVER INTERN> 84.09374 106.65960 0.00000 32.69032 36.32043 AVER EXTERN> -162.95722 -482.91812 0.00000 -270.49549 0.00000 AVER PRESS> 0.00000 -178.05842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1054.00000 0.36241 8.78149 9.01412 10.63549 FLUC PROP> 0.58479 0.09224 8.55727 0.37786 328.99953 FLUC INTERN> 6.49014 6.62844 0.00000 3.73923 4.18091 FLUC EXTERN> 6.56102 6.58543 0.00000 2.48258 0.00000 FLUC PRESS> 0.00000 219.33302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29482631E-04 1.29482631E-04 E AT STEP 0 : -409.34031 -409.34031 CORR. COEFFICIENT : 0.40521330 0.40521330 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37969 243.47339 -654.85308 294.87697 DYNA PROP> 21.39881 -407.21221 250.63430 4.16748 -0.93656 DYNA INTERN> 85.51948 104.69045 0.00000 28.37384 41.00823 DYNA EXTERN> -166.75219 -476.03811 0.00000 -271.65478 0.00000 DYNA PRESS> 0.00000 0.62437 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 -411.45897 243.44642 -654.90539 294.84431 DYNA PROP> 21.56148 -409.23332 250.61885 2.22565 125.71622 DYNA INTERN> 79.20385 119.50606 0.00000 36.29835 37.41844 DYNA EXTERN> -166.23832 -491.18842 0.00000 -269.90535 0.00000 DYNA PRESS> 0.00000 -83.81081 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 -411.47187 245.95581 -657.42769 297.88350 DYNA PROP> 21.97097 -409.23015 253.44114 2.24172 101.41878 DYNA INTERN> 85.64989 111.40924 0.00000 31.22324 36.45224 DYNA EXTERN> -162.33161 -489.58272 0.00000 -270.24797 0.00000 DYNA PRESS> 0.00000 -67.61252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47187 245.95581 -657.42769 297.88350 DYNA PROP> 21.97097 -408.30692 253.44114 3.16495 101.41878 DYNA INTERN> 85.64989 111.40924 0.00000 31.22324 36.45224 DYNA EXTERN> -162.33161 -489.58272 0.00000 -270.24797 0.00000 DYNA PRESS> 0.00000 -67.61252 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 -411.40730 244.57396 -655.98126 296.20991 DYNA PROP> 21.93189 -409.14860 251.97144 2.25870 174.32242 DYNA INTERN> 77.65457 115.67385 0.00000 37.21726 36.60393 DYNA EXTERN> -169.19847 -483.70036 0.00000 -270.23205 0.00000 DYNA PRESS> 0.00000 -116.21494 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 -411.73516 252.29005 -664.02521 305.55506 DYNA PROP> 20.93374 -409.04298 259.22816 2.69218 217.56569 DYNA INTERN> 72.91001 108.70606 0.00000 32.14631 36.60453 DYNA EXTERN> -158.30369 -484.34095 0.00000 -271.74749 0.00000 DYNA PRESS> 0.00000 -145.04379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.73516 252.29005 -664.02521 305.55506 DYNA PROP> 20.93374 -408.89006 259.22816 2.84510 217.56569 DYNA INTERN> 72.91001 108.70606 0.00000 32.14631 36.60453 DYNA EXTERN> -158.30369 -484.34095 0.00000 -271.74749 0.00000 DYNA PRESS> 0.00000 -145.04379 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 -411.26968 242.07933 -653.34901 293.18859 DYNA PROP> 21.98872 -409.14186 249.41723 2.12782 210.00256 DYNA INTERN> 83.47143 107.09767 0.00000 34.03680 35.28120 DYNA EXTERN> -167.68326 -474.80001 0.00000 -270.75285 0.00000 DYNA PRESS> 0.00000 -140.00171 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 -411.98118 250.84479 -662.82597 303.80467 DYNA PROP> 21.06063 -409.11654 257.73924 2.86464 372.34431 DYNA INTERN> 80.87900 100.90236 0.00000 31.10595 34.00052 DYNA EXTERN> -167.25918 -471.80930 0.00000 -270.64533 0.00000 DYNA PRESS> 0.00000 -248.22954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.98118 250.84479 -662.82597 303.80467 DYNA PROP> 21.06063 -409.77589 257.73924 2.20529 372.34431 DYNA INTERN> 80.87900 100.90236 0.00000 31.10595 34.00052 DYNA EXTERN> -167.25918 -471.80930 0.00000 -270.64533 0.00000 DYNA PRESS> 0.00000 -248.22954 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 -411.94566 242.32403 -654.26969 293.48496 DYNA PROP> 21.00270 -409.25324 249.33256 2.69243 321.37304 DYNA INTERN> 74.87893 107.17951 0.00000 32.36086 31.57390 DYNA EXTERN> -158.97279 -468.38624 0.00000 -272.90385 0.00000 DYNA PRESS> 0.00000 -214.24869 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 -411.74832 231.97747 -643.72579 280.95397 DYNA PROP> 21.86906 -409.34978 239.34500 2.39853 420.69759 DYNA INTERN> 86.71487 108.94099 0.00000 37.30862 30.79305 DYNA EXTERN> -154.75280 -475.18330 0.00000 -277.54721 0.00000 DYNA PRESS> 0.00000 -280.46506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.74832 231.97747 -643.72579 280.95397 DYNA PROP> 21.86906 -408.78142 239.34500 2.96689 420.69759 DYNA INTERN> 86.71487 108.94099 0.00000 37.30862 30.79305 DYNA EXTERN> -154.75280 -475.18330 0.00000 -277.54721 0.00000 DYNA PRESS> 0.00000 -280.46506 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 -411.30874 231.88589 -643.19463 280.84305 DYNA PROP> 22.27111 -409.43997 239.58490 1.86878 -118.59907 DYNA INTERN> 91.28433 112.21541 0.00000 28.85938 35.44014 DYNA EXTERN> -170.15194 -471.25287 0.00000 -269.58907 0.00000 DYNA PRESS> 0.00000 79.06605 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 -411.73419 257.99480 -669.72899 312.46423 DYNA PROP> 21.13030 -409.31768 264.98215 2.41651 280.63472 DYNA INTERN> 77.90949 105.22850 0.00000 34.76083 30.71082 DYNA EXTERN> -159.78331 -489.43498 0.00000 -269.12034 0.00000 DYNA PRESS> 0.00000 -187.08981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.62758 243.27988 -654.90746 294.64262 AVER PROP> 21.50372 -409.22489 250.49070 2.40268 267.86336 AVER INTERN> 82.07749 107.59238 0.00000 34.18125 34.96110 AVER EXTERN> -163.65094 -478.67148 0.00000 -271.39727 0.00000 AVER PRESS> 0.00000 -178.57557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1056.00000 0.35451 8.16847 8.38929 9.89304 FLUC PROP> 0.57950 0.11360 7.94494 0.36962 248.69085 FLUC INTERN> 5.97382 6.86183 0.00000 4.43898 3.52460 FLUC EXTERN> 5.65486 8.13135 0.00000 2.29178 0.00000 FLUC PRESS> 0.00000 165.79390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67227705E-04 -1.67227705E-04 E AT STEP 0 : -409.14120 -409.14120 CORR. COEFFICIENT : -0.42495492 -0.42495492 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.73419 257.99480 -669.72899 312.46423 DYNA PROP> 21.13030 -410.91376 264.98215 0.82043 280.63472 DYNA INTERN> 77.90949 105.22850 0.00000 34.76083 30.71082 DYNA EXTERN> -159.78331 -489.43498 0.00000 -269.12034 0.00000 DYNA PRESS> 0.00000 -187.08981 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 -410.90373 250.15468 -661.05840 302.96885 DYNA PROP> 21.79899 -409.10748 257.61488 1.79625 698.94221 DYNA INTERN> 89.39547 105.27723 0.00000 28.59623 36.19324 DYNA EXTERN> -157.75993 -492.25032 0.00000 -270.51032 0.00000 DYNA PRESS> 0.00000 -465.96148 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 -411.92680 256.66162 -668.58842 310.84958 DYNA PROP> 20.82983 -409.10396 263.17627 2.82285 578.21242 DYNA INTERN> 86.74919 105.37025 0.00000 34.40850 30.89527 DYNA EXTERN> -160.66502 -496.88948 0.00000 -268.45712 0.00000 DYNA PRESS> 0.00000 -385.47495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.92680 256.66162 -668.58842 310.84958 DYNA PROP> 20.82983 -411.18764 263.17627 0.73917 578.21242 DYNA INTERN> 86.74919 105.37025 0.00000 34.40850 30.89527 DYNA EXTERN> -160.66502 -496.88948 0.00000 -268.45712 0.00000 DYNA PRESS> 0.00000 -385.47495 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 -410.75744 240.70833 -651.46578 291.52814 DYNA PROP> 22.52780 -409.09644 248.32930 1.66101 262.45287 DYNA INTERN> 88.92381 109.66632 0.00000 37.23658 33.06063 DYNA EXTERN> -159.46547 -495.37652 0.00000 -265.51113 0.00000 DYNA PRESS> 0.00000 -174.96858 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 -410.73649 225.16442 -635.90090 272.70250 DYNA PROP> 21.70784 -408.90277 232.37058 1.83372 106.00612 DYNA INTERN> 87.94528 98.40605 0.00000 38.92813 40.16435 DYNA EXTERN> -154.55910 -483.98082 0.00000 -262.80481 0.00000 DYNA PRESS> 0.00000 -70.67075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.73649 225.16442 -635.90090 272.70250 DYNA PROP> 21.70784 -409.20793 232.37058 1.52856 106.00612 DYNA INTERN> 87.94528 98.40605 0.00000 38.92813 40.16435 DYNA EXTERN> -154.55910 -483.98082 0.00000 -262.80481 0.00000 DYNA PRESS> 0.00000 -70.67075 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 -412.26305 253.27334 -665.53639 306.74595 DYNA PROP> 19.53148 -409.07504 259.22124 3.18801 159.58283 DYNA INTERN> 75.06060 118.68380 0.00000 33.50847 27.53991 DYNA EXTERN> -170.08757 -477.58430 0.00000 -272.65729 0.00000 DYNA PRESS> 0.00000 -106.38855 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 -412.10993 245.98249 -658.09241 297.91581 DYNA PROP> 20.66704 -409.34877 252.38118 2.76115 269.43471 DYNA INTERN> 78.19107 98.45378 0.00000 43.31926 32.72146 DYNA EXTERN> -162.79920 -471.76537 0.00000 -276.21340 0.00000 DYNA PRESS> 0.00000 -179.62314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.10993 245.98249 -658.09241 297.91581 DYNA PROP> 20.66704 -410.09152 252.38118 2.01841 269.43471 DYNA INTERN> 78.19107 98.45378 0.00000 43.31926 32.72146 DYNA EXTERN> -162.79920 -471.76537 0.00000 -276.21340 0.00000 DYNA PRESS> 0.00000 -179.62314 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 -412.16870 247.29870 -659.46740 299.50991 DYNA PROP> 20.98744 -409.38624 253.91811 2.78246 118.69545 DYNA INTERN> 73.29083 109.08480 0.00000 35.72781 30.59894 DYNA EXTERN> -155.90240 -474.60613 0.00000 -277.66125 0.00000 DYNA PRESS> 0.00000 -79.13030 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 -411.82365 228.70279 -640.52644 276.98792 DYNA PROP> 21.01649 -409.27776 235.45332 2.54589 -150.64294 DYNA INTERN> 74.39277 106.57340 0.00000 40.07939 37.13010 DYNA EXTERN> -155.66342 -471.03880 0.00000 -271.99987 0.00000 DYNA PRESS> 0.00000 100.42862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03712 OLD TEMPERATURE - 276.9879 NEW TEMPERATURE - 297.9310 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7075783 VELOCITY : -6.34890162E-15 -4.17325729E-15 1.48011128E-02 ANGULAR MOMENTUM : 198.57215 -212.46501 2.97736979E-10 KINETIC ENERGY : 0.38525789 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.00943 245.51702 -640.52644 297.35206 DYNA PROP> 21.01649 -392.75770 252.27090 2.25172 -148.64258 DYNA INTERN> 74.39277 106.57340 0.00000 40.07939 37.13010 DYNA EXTERN> -155.66342 -471.03880 0.00000 -271.99987 0.00000 DYNA PRESS> 0.00000 99.09505 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 -394.06990 247.75325 -641.82315 300.06042 DYNA PROP> 21.97939 -392.05462 255.24695 2.01529 738.91365 DYNA INTERN> 86.95581 109.39133 0.00000 27.86329 37.82860 DYNA EXTERN> -160.91173 -466.62332 0.00000 -276.32713 0.00000 DYNA PRESS> 0.00000 -492.60910 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 -394.21177 238.28003 -632.49181 288.58717 DYNA PROP> 21.71394 -391.94050 245.50193 2.27128 69.86511 DYNA INTERN> 81.07838 112.94679 0.00000 28.45540 29.56855 DYNA EXTERN> -140.15780 -474.87439 0.00000 -269.50873 0.00000 DYNA PRESS> 0.00000 -46.57674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.04796 244.56147 -652.60943 296.19478 AVER PROP> 21.25273 -405.72631 251.52763 2.32165 234.58680 AVER INTERN> 81.72404 109.64377 0.00000 34.64122 34.46590 AVER EXTERN> -162.10065 -479.42548 0.00000 -271.55823 0.00000 AVER PRESS> 0.00000 -156.39120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1058.00000 6.84929 9.08470 9.65726 11.00271 FLUC PROP> 0.66620 6.87320 8.90793 0.42234 284.85750 FLUC INTERN> 5.96893 6.91349 0.00000 4.10140 3.97623 FLUC EXTERN> 6.04479 10.76845 0.00000 4.81972 0.00000 FLUC PRESS> 0.00000 189.90500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62849533E-02 1.62849533E-02 E AT STEP 0 : -413.87693 -413.87693 CORR. COEFFICIENT : 0.68396978 0.68396978 VELOCITIES HAVE BEEN SCALED - 0.98921 OLD TEMPERATURE - 288.5872 NEW TEMPERATURE - 282.3929 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7060161 VELOCITY : 7.43514549E-15 3.73326097E-15 7.37339919E-04 ANGULAR MOMENTUM : 11.131220 -16.923000 -8.27116839E-11 KINETIC ENERGY : 9.56088959E-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> 529000 1058.00000 -399.32767 233.16414 -632.49181 282.39117 DYNA PROP> 21.71394 -396.92193 240.38472 2.40574 69.21462 DYNA INTERN> 81.07838 112.94679 0.00000 28.45540 29.56855 DYNA EXTERN> -140.15780 -474.87439 0.00000 -269.50873 0.00000 DYNA PRESS> 0.00000 -46.14308 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 -398.98096 233.77776 -632.75873 283.13435 DYNA PROP> 22.34702 -397.33611 241.33293 1.64485 476.86490 DYNA INTERN> 88.34838 110.39947 0.00000 29.47666 33.12411 DYNA EXTERN> -157.83583 -460.98457 0.00000 -275.28695 0.00000 DYNA PRESS> 0.00000 -317.90993 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 -400.23795 251.69521 -651.93315 304.83463 DYNA PROP> 20.50531 -397.32148 258.05294 2.91647 -191.74968 DYNA INTERN> 80.92500 96.71449 0.00000 32.87416 31.45865 DYNA EXTERN> -150.49933 -468.73777 0.00000 -274.66836 0.00000 DYNA PRESS> 0.00000 127.83312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.23795 251.69521 -651.93315 304.83463 DYNA PROP> 20.50531 -397.68698 258.05294 2.55096 -191.74968 DYNA INTERN> 80.92500 96.71449 0.00000 32.87416 31.45865 DYNA EXTERN> -150.49933 -468.73777 0.00000 -274.66836 0.00000 DYNA PRESS> 0.00000 127.83312 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 -399.60103 247.14454 -646.74557 299.32320 DYNA PROP> 21.15301 -397.40048 253.98478 2.20056 -160.81508 DYNA INTERN> 74.71741 118.32449 0.00000 42.77535 32.55747 DYNA EXTERN> -160.99050 -478.83467 0.00000 -275.29512 0.00000 DYNA PRESS> 0.00000 107.21006 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 -399.36991 236.90048 -636.27039 286.91636 DYNA PROP> 21.28088 -397.46794 243.77865 1.90197 -15.08562 DYNA INTERN> 86.18711 106.44201 0.00000 40.25312 34.45849 DYNA EXTERN> -164.08111 -463.42016 0.00000 -276.10984 0.00000 DYNA PRESS> 0.00000 10.05708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.36991 236.90048 -636.27039 286.91636 DYNA PROP> 21.28088 -396.34224 243.77865 3.02767 -15.08562 DYNA INTERN> 86.18711 106.44201 0.00000 40.25312 34.45849 DYNA EXTERN> -164.08111 -463.42016 0.00000 -276.10984 0.00000 DYNA PRESS> 0.00000 10.05708 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 -399.85929 260.24412 -660.10341 315.18844 DYNA PROP> 20.04086 -397.49108 266.70903 2.36821 390.00046 DYNA INTERN> 73.01162 92.44276 0.00000 49.26959 36.11400 DYNA EXTERN> -165.60231 -466.82241 0.00000 -278.51666 0.00000 DYNA PRESS> 0.00000 -260.00030 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 -399.20229 236.82367 -636.02596 286.82333 DYNA PROP> 20.88681 -397.43765 243.87333 1.76464 478.65686 DYNA INTERN> 82.97678 117.58209 0.00000 30.99388 36.25337 DYNA EXTERN> -158.51259 -472.13632 0.00000 -273.18317 0.00000 DYNA PRESS> 0.00000 -319.10458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.20229 236.82367 -636.02596 286.82333 DYNA PROP> 20.88681 -397.23558 243.87333 1.96671 478.65686 DYNA INTERN> 82.97678 117.58209 0.00000 30.99388 36.25337 DYNA EXTERN> -158.51259 -472.13632 0.00000 -273.18317 0.00000 DYNA PRESS> 0.00000 -319.10458 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 -399.77852 244.92993 -644.70844 296.64103 DYNA PROP> 20.34153 -397.31886 251.26603 2.45966 23.92836 DYNA INTERN> 71.46507 119.41349 0.00000 33.61377 39.50968 DYNA EXTERN> -159.56429 -479.67432 0.00000 -269.47184 0.00000 DYNA PRESS> 0.00000 -15.95224 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 -399.61578 244.90692 -644.52270 296.61317 DYNA PROP> 20.23532 -397.22586 251.30508 2.38991 256.79961 DYNA INTERN> 74.94525 114.33303 0.00000 39.45188 42.47561 DYNA EXTERN> -156.32985 -491.18526 0.00000 -268.21336 0.00000 DYNA PRESS> 0.00000 -171.19974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.61578 244.90692 -644.52270 296.61317 DYNA PROP> 20.23532 -398.54966 251.30508 1.06612 256.79961 DYNA INTERN> 74.94525 114.33303 0.00000 39.45188 42.47561 DYNA EXTERN> -156.32985 -491.18526 0.00000 -268.21336 0.00000 DYNA PRESS> 0.00000 -171.19974 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 -399.90423 261.45106 -661.35529 316.65020 DYNA PROP> 19.62318 -397.20088 267.62148 2.70335 -114.33280 DYNA INTERN> 69.64537 105.85740 0.00000 37.90238 33.96651 DYNA EXTERN> -157.28745 -482.52378 0.00000 -268.91573 0.00000 DYNA PRESS> 0.00000 76.22186 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 -400.13047 259.99214 -660.12262 314.88327 DYNA PROP> 19.58251 -397.29690 265.95796 2.83357 334.93706 DYNA INTERN> 71.60339 102.83730 0.00000 44.71683 31.96138 DYNA EXTERN> -171.33610 -468.28859 0.00000 -271.61682 0.00000 DYNA PRESS> 0.00000 -223.29138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.60104 245.96651 -645.56755 297.89645 AVER PROP> 20.68876 -397.35978 252.68735 2.24126 249.36494 AVER INTERN> 78.27246 108.71449 0.00000 36.90982 37.24152 AVER EXTERN> -157.94845 -475.14149 0.00000 -273.61590 0.00000 AVER PRESS> 0.00000 -166.24330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1060.00000 0.36261 8.70635 8.91031 10.54448 FLUC PROP> 0.63651 0.11186 8.47750 0.37828 269.19550 FLUC INTERN> 6.16620 6.79601 0.00000 4.93522 4.04432 FLUC EXTERN> 5.73884 7.74075 0.00000 3.80348 0.00000 FLUC PRESS> 0.00000 179.46366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.24536214E-05 5.24536214E-05 E AT STEP 0 : -397.38603 -397.38603 CORR. COEFFICIENT : 0.13536552 0.13536552 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.13047 259.99214 -660.12262 314.88327 DYNA PROP> 19.58251 -399.02819 265.95796 1.10228 334.93706 DYNA INTERN> 71.60339 102.83730 0.00000 44.71683 31.96138 DYNA EXTERN> -171.33610 -468.28859 0.00000 -271.61682 0.00000 DYNA PRESS> 0.00000 -223.29138 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 -400.09997 263.14020 -663.24017 318.69596 DYNA PROP> 19.99476 -397.27218 269.39651 2.82780 326.15026 DYNA INTERN> 70.79614 112.75502 0.00000 36.63742 36.92861 DYNA EXTERN> -167.26688 -489.91050 0.00000 -263.17999 0.00000 DYNA PRESS> 0.00000 -217.43351 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 -400.06327 259.21523 -659.27850 313.94233 DYNA PROP> 20.08884 -397.23348 265.48314 2.82979 103.56524 DYNA INTERN> 66.91194 109.15730 0.00000 37.26002 35.92886 DYNA EXTERN> -161.03146 -479.27890 0.00000 -268.22626 0.00000 DYNA PRESS> 0.00000 -69.04349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.06327 259.21523 -659.27850 313.94233 DYNA PROP> 20.08884 -398.20530 265.48314 1.85797 103.56524 DYNA INTERN> 66.91194 109.15730 0.00000 37.26002 35.92886 DYNA EXTERN> -161.03146 -479.27890 0.00000 -268.22626 0.00000 DYNA PRESS> 0.00000 -69.04349 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 -399.75606 256.74872 -656.50478 310.95507 DYNA PROP> 20.21998 -397.15786 263.21229 2.59819 -310.83775 DYNA INTERN> 74.85843 106.07906 0.00000 31.95402 48.94872 DYNA EXTERN> -162.19121 -489.76354 0.00000 -266.39026 0.00000 DYNA PRESS> 0.00000 207.22516 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 -400.01010 259.98122 -659.99131 314.87003 DYNA PROP> 20.36743 -397.25634 266.28706 2.75376 391.26538 DYNA INTERN> 77.83846 93.57903 0.00000 43.15317 31.12524 DYNA EXTERN> -157.58713 -475.45260 0.00000 -272.64748 0.00000 DYNA PRESS> 0.00000 -260.84359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99317 OLD TEMPERATURE - 314.8700 NEW TEMPERATURE - 310.5842 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7555086 VELOCITY : 1.14725434E-14 8.85112619E-15 -1.38679629E-03 ANGULAR MOMENTUM : -8.8960237 -137.05186 -1.65896031E-10 KINETIC ENERGY : 3.38211330E-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> 530400 1060.80000 -403.57187 256.41944 -659.99131 310.55628 DYNA PROP> 20.36743 -401.46825 262.72461 2.10362 390.90091 DYNA INTERN> 77.83846 93.57903 0.00000 43.15317 31.12524 DYNA EXTERN> -157.58713 -475.45260 0.00000 -272.64748 0.00000 DYNA PRESS> 0.00000 -260.60060 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 -403.15282 246.85657 -650.00939 298.97443 DYNA PROP> 20.65135 -400.87927 253.48648 2.27356 425.59918 DYNA INTERN> 89.57702 101.63560 0.00000 37.86608 30.23715 DYNA EXTERN> -163.24117 -475.23209 0.00000 -270.85198 0.00000 DYNA PRESS> 0.00000 -283.73279 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 -402.60244 249.86631 -652.46875 302.61961 DYNA PROP> 22.06325 -400.92507 257.30113 1.67737 238.73009 DYNA INTERN> 93.04742 100.52064 0.00000 36.38619 29.53673 DYNA EXTERN> -159.83227 -483.60726 0.00000 -268.52019 0.00000 DYNA PRESS> 0.00000 -159.15340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60244 249.86631 -652.46875 302.61961 DYNA PROP> 22.06325 -400.15874 257.30113 2.44370 238.73009 DYNA INTERN> 93.04742 100.52064 0.00000 36.38619 29.53673 DYNA EXTERN> -159.83227 -483.60726 0.00000 -268.52019 0.00000 DYNA PRESS> 0.00000 -159.15340 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 -403.06996 263.01646 -666.08642 318.54610 DYNA PROP> 20.92911 -400.73098 269.64360 2.33898 282.70356 DYNA INTERN> 84.39891 103.80248 0.00000 35.36130 39.86717 DYNA EXTERN> -171.61664 -487.52083 0.00000 -270.37881 0.00000 DYNA PRESS> 0.00000 -188.46904 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 -403.05428 243.46202 -646.51630 294.86320 DYNA PROP> 21.11765 -400.72231 250.22930 2.33198 92.52599 DYNA INTERN> 87.12203 96.72588 0.00000 42.66613 34.89868 DYNA EXTERN> -159.38895 -483.32666 0.00000 -265.21342 0.00000 DYNA PRESS> 0.00000 -61.68400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05428 243.46202 -646.51630 294.86320 DYNA PROP> 21.11765 -396.70704 250.22930 6.34724 92.52599 DYNA INTERN> 87.12203 96.72588 0.00000 42.66613 34.89868 DYNA EXTERN> -159.38895 -483.32666 0.00000 -265.21342 0.00000 DYNA PRESS> 0.00000 -61.68400 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 -403.27057 253.31577 -656.58634 306.79733 DYNA PROP> 20.41662 -400.69981 259.83721 2.57076 -434.69285 DYNA INTERN> 69.52394 121.05645 0.00000 36.14942 31.11310 DYNA EXTERN> -165.91746 -480.11371 0.00000 -268.39808 0.00000 DYNA PRESS> 0.00000 289.79523 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 -403.35742 250.63662 -653.99404 303.55254 DYNA PROP> 20.71009 -400.80132 257.09961 2.55610 416.39398 DYNA INTERN> 87.26946 103.25025 0.00000 35.12331 28.64756 DYNA EXTERN> -162.50853 -477.47083 0.00000 -268.30524 0.00000 DYNA PRESS> 0.00000 -277.59598 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.65865 248.50280 -650.16145 300.96823 AVER PROP> 20.80992 -399.40722 255.25606 2.25142 258.42906 AVER INTERN> 80.64632 110.70344 0.00000 36.15946 36.69120 AVER EXTERN> -164.23101 -481.34826 0.00000 -268.78260 0.00000 AVER PRESS> 0.00000 -172.28604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1062.00000 1.74379 8.48335 8.76689 10.27440 FLUC PROP> 0.57338 1.71594 8.29625 0.35845 308.53984 FLUC INTERN> 6.56406 6.94984 0.00000 4.53912 4.64794 FLUC EXTERN> 6.16281 7.35621 0.00000 2.46866 0.00000 FLUC PRESS> 0.00000 205.69323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.98289812E-03 -4.98289812E-03 E AT STEP 0 : -396.91328 -396.91328 CORR. COEFFICIENT : -0.83827818 -0.83827818 VELOCITIES HAVE BEEN SCALED - 0.99216 OLD TEMPERATURE - 303.5525 NEW TEMPERATURE - 298.8088 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7924248 VELOCITY : 9.67676244E-15 -3.31163597E-15 -2.46861236E-03 ANGULAR MOMENTUM : 25.439883 -118.44968 6.70889454E-11 KINETIC ENERGY : 1.07168859E-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> 531000 1062.00000 -407.30188 246.69215 -653.99404 298.77530 DYNA PROP> 20.71009 -405.14976 253.15409 2.15212 415.87768 DYNA INTERN> 87.26946 103.25025 0.00000 35.12331 28.64756 DYNA EXTERN> -162.50853 -477.47083 0.00000 -268.30524 0.00000 DYNA PRESS> 0.00000 -277.25179 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 -407.32438 258.52928 -665.85366 313.11156 DYNA PROP> 19.72137 -404.73689 264.68906 2.58749 237.11465 DYNA INTERN> 75.08562 110.46899 0.00000 29.67504 31.15253 DYNA EXTERN> -173.28612 -471.84025 0.00000 -267.10948 0.00000 DYNA PRESS> 0.00000 -158.07644 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 -406.63240 239.01013 -645.64253 289.47140 DYNA PROP> 21.23633 -404.65796 245.80548 1.97444 474.40869 DYNA INTERN> 86.79041 114.93655 0.00000 36.60156 35.68756 DYNA EXTERN> -173.51951 -480.53285 0.00000 -265.60624 0.00000 DYNA PRESS> 0.00000 -316.27246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.63240 239.01013 -645.64253 289.47140 DYNA PROP> 21.23633 -405.60858 245.80548 1.02382 474.40869 DYNA INTERN> 86.79041 114.93655 0.00000 36.60156 35.68756 DYNA EXTERN> -173.51951 -480.53285 0.00000 -265.60624 0.00000 DYNA PRESS> 0.00000 -316.27246 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 -406.63280 250.35442 -656.98722 303.21077 DYNA PROP> 21.16441 -404.81401 257.15225 1.81879 -97.33273 DYNA INTERN> 77.57670 99.07246 0.00000 41.33993 30.64870 DYNA EXTERN> -152.78194 -484.41395 0.00000 -268.42911 0.00000 DYNA PRESS> 0.00000 64.88848 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 -406.96132 241.94527 -648.90659 293.02623 DYNA PROP> 20.51076 -404.80485 248.75323 2.15647 465.17807 DYNA INTERN> 75.71951 110.89947 0.00000 37.44272 40.89758 DYNA EXTERN> -170.08843 -470.95995 0.00000 -272.81750 0.00000 DYNA PRESS> 0.00000 -310.11872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.96132 241.94527 -648.90659 293.02623 DYNA PROP> 20.51076 -404.85818 248.75323 2.10314 465.17807 DYNA INTERN> 75.71951 110.89947 0.00000 37.44272 40.89758 DYNA EXTERN> -170.08843 -470.95995 0.00000 -272.81750 0.00000 DYNA PRESS> 0.00000 -310.11872 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 -406.85974 238.17775 -645.03749 288.46328 DYNA PROP> 20.44029 -404.90640 244.97676 1.95335 -149.90983 DYNA INTERN> 77.43114 110.86652 0.00000 40.42071 37.56941 DYNA EXTERN> -170.77825 -470.96702 0.00000 -269.57999 0.00000 DYNA PRESS> 0.00000 99.93989 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 -407.41471 262.52817 -669.94289 317.95472 DYNA PROP> 19.72910 -404.59810 268.66452 2.81661 446.11869 DYNA INTERN> 74.01573 98.57863 0.00000 43.59142 35.99560 DYNA EXTERN> -177.48661 -479.02414 0.00000 -265.61350 0.00000 DYNA PRESS> 0.00000 -297.41246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.41471 262.52817 -669.94289 317.95472 DYNA PROP> 19.72910 -403.59150 268.66452 3.82321 446.11869 DYNA INTERN> 74.01573 98.57863 0.00000 43.59142 35.99560 DYNA EXTERN> -177.48661 -479.02414 0.00000 -265.61350 0.00000 DYNA PRESS> 0.00000 -297.41246 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 -406.91954 257.12764 -664.04718 311.41400 DYNA PROP> 20.49190 -404.79864 264.13005 2.12089 43.76711 DYNA INTERN> 69.82526 108.80653 0.00000 32.15169 45.45396 DYNA EXTERN> -167.45093 -486.56682 0.00000 -266.26686 0.00000 DYNA PRESS> 0.00000 -29.17807 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 -407.51659 250.07715 -657.59374 302.87497 DYNA PROP> 20.26243 -404.83770 256.52927 2.67888 412.18983 DYNA INTERN> 79.20198 106.82684 0.00000 34.53521 31.56687 DYNA EXTERN> -159.89852 -482.45655 0.00000 -267.36957 0.00000 DYNA PRESS> 0.00000 -274.79322 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> 531800 1063.60000 -407.51659 250.07715 -657.59374 302.87497 DYNA PROP> 20.26243 -406.49403 256.52927 1.02256 412.18983 DYNA INTERN> 79.20198 106.82684 0.00000 34.53521 31.56687 DYNA EXTERN> -159.89852 -482.45655 0.00000 -267.36957 0.00000 DYNA PRESS> 0.00000 -274.79322 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 -407.00295 250.26466 -657.26761 303.10206 DYNA PROP> 20.62441 -404.78244 257.07802 2.22051 42.46686 DYNA INTERN> 76.93854 100.41543 0.00000 40.73368 41.33716 DYNA EXTERN> -169.00332 -482.75707 0.00000 -264.93202 0.00000 DYNA PRESS> 0.00000 -28.31124 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 -406.66634 236.26796 -642.93430 286.15029 DYNA PROP> 21.28100 -404.91690 243.39464 1.74944 547.61347 DYNA INTERN> 93.85842 108.63111 0.00000 38.77335 35.51461 DYNA EXTERN> -171.47755 -478.39331 0.00000 -269.84093 0.00000 DYNA PRESS> 0.00000 -365.07565 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 1064.00000 -407.00735 245.77152 -652.77887 297.66031 AVER PROP> 20.66062 -404.78017 252.45723 2.22718 248.60550 AVER INTERN> 78.96254 108.51192 0.00000 37.28717 37.42261 AVER EXTERN> -166.89740 -480.57148 0.00000 -267.49422 0.00000 AVER PRESS> 0.00000 -165.73700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1064.00000 0.35275 9.75756 9.97105 11.81763 FLUC PROP> 0.58782 0.09892 9.56553 0.36400 251.58271 FLUC INTERN> 5.94156 7.13103 0.00000 3.98694 4.78571 FLUC EXTERN> 6.18161 5.12099 0.00000 2.31489 0.00000 FLUC PRESS> 0.00000 167.72181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.84751841E-05 -5.84751841E-05 E AT STEP 0 : -404.75090 -404.75090 CORR. COEFFICIENT : -0.17064309 -0.17064309 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66634 236.26796 -642.93430 286.15029 DYNA PROP> 21.28100 -406.21034 243.39464 0.45600 547.61347 DYNA INTERN> 93.85842 108.63111 0.00000 38.77335 35.51461 DYNA EXTERN> -171.47755 -478.39331 0.00000 -269.84093 0.00000 DYNA PRESS> 0.00000 -365.07565 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 -406.95268 254.96793 -661.92061 308.79831 DYNA PROP> 20.71463 -404.86295 261.76761 2.08973 617.89922 DYNA INTERN> 84.96971 101.65178 0.00000 35.86163 25.99785 DYNA EXTERN> -160.05898 -480.09525 0.00000 -270.24736 0.00000 DYNA PRESS> 0.00000 -411.93281 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 -406.39051 230.29659 -636.68710 278.91821 DYNA PROP> 21.53837 -404.77720 237.40223 1.61331 172.69105 DYNA INTERN> 87.25524 110.63469 0.00000 35.92807 43.44746 DYNA EXTERN> -156.10038 -488.77736 0.00000 -269.07482 0.00000 DYNA PRESS> 0.00000 -115.12737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.39051 230.29659 -636.68710 278.91821 DYNA PROP> 21.53837 -405.23132 237.40223 1.15919 172.69105 DYNA INTERN> 87.25524 110.63469 0.00000 35.92807 43.44746 DYNA EXTERN> -156.10038 -488.77736 0.00000 -269.07482 0.00000 DYNA PRESS> 0.00000 -115.12737 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 -407.64557 252.56855 -660.21412 305.89236 DYNA PROP> 20.06621 -404.65959 258.51009 2.98598 -103.36812 DYNA INTERN> 72.88372 103.11701 0.00000 38.83978 37.38235 DYNA EXTERN> -160.72601 -482.99403 0.00000 -268.71695 0.00000 DYNA PRESS> 0.00000 68.91208 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 -406.52238 237.16086 -643.68324 287.23171 DYNA PROP> 21.72756 -404.74743 244.21938 1.77494 400.17798 DYNA INTERN> 89.79648 102.72088 0.00000 45.06527 30.95024 DYNA EXTERN> -161.25860 -482.88828 0.00000 -268.06923 0.00000 DYNA PRESS> 0.00000 -266.78532 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> 532400 1064.80000 -406.52238 237.16086 -643.68324 287.23171 DYNA PROP> 21.72756 -404.87339 244.21938 1.64899 400.17798 DYNA INTERN> 89.79648 102.72088 0.00000 45.06527 30.95024 DYNA EXTERN> -161.25860 -482.88828 0.00000 -268.06923 0.00000 DYNA PRESS> 0.00000 -266.78532 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 -407.22614 248.87629 -656.10243 301.42056 DYNA PROP> 19.89071 -404.63355 255.28850 2.59259 276.30841 DYNA INTERN> 76.15827 122.24553 0.00000 36.35409 34.35136 DYNA EXTERN> -167.24977 -491.24536 0.00000 -266.71655 0.00000 DYNA PRESS> 0.00000 -184.20561 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 -406.54476 241.31874 -647.86350 292.26742 DYNA PROP> 21.41686 -404.71160 248.62715 1.83316 90.31624 DYNA INTERN> 88.74123 108.90846 0.00000 38.87195 33.03233 DYNA EXTERN> -165.72137 -484.47314 0.00000 -267.22295 0.00000 DYNA PRESS> 0.00000 -60.21083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54476 241.31874 -647.86350 292.26742 DYNA PROP> 21.41686 -405.40263 248.62715 1.14213 90.31624 DYNA INTERN> 88.74123 108.90846 0.00000 38.87195 33.03233 DYNA EXTERN> -165.72137 -484.47314 0.00000 -267.22295 0.00000 DYNA PRESS> 0.00000 -60.21083 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 -407.07014 258.75044 -665.82058 313.37940 DYNA PROP> 20.73710 -404.57079 265.52414 2.49935 143.22363 DYNA INTERN> 77.60481 100.28253 0.00000 33.65430 38.96927 DYNA EXTERN> -156.63207 -492.28253 0.00000 -267.41689 0.00000 DYNA PRESS> 0.00000 -95.48242 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 -406.98244 247.76521 -654.74766 300.07492 DYNA PROP> 21.54628 -404.68251 254.83845 2.29993 575.31043 DYNA INTERN> 80.76748 96.64253 0.00000 40.07338 34.70200 DYNA EXTERN> -145.07813 -489.50786 0.00000 -272.34705 0.00000 DYNA PRESS> 0.00000 -383.54029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98244 247.76521 -654.74766 300.07492 DYNA PROP> 21.54628 -404.52812 254.83845 2.45432 575.31043 DYNA INTERN> 80.76748 96.64253 0.00000 40.07338 34.70200 DYNA EXTERN> -145.07813 -489.50786 0.00000 -272.34705 0.00000 DYNA PRESS> 0.00000 -383.54029 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 -407.26339 248.66383 -655.92722 301.16326 DYNA PROP> 20.57298 -404.69196 255.43366 2.57143 292.54459 DYNA INTERN> 75.16981 118.21789 0.00000 35.67355 32.17911 DYNA EXTERN> -165.65762 -480.08949 0.00000 -271.42047 0.00000 DYNA PRESS> 0.00000 -195.02973 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 -406.70808 232.45860 -639.16668 281.53667 DYNA PROP> 21.10651 -404.75487 239.61371 1.95321 -53.08412 DYNA INTERN> 73.79189 127.37913 0.00000 34.75225 36.95796 DYNA EXTERN> -152.21703 -491.47672 0.00000 -268.35415 0.00000 DYNA PRESS> 0.00000 35.38941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.98086 246.32323 -653.30408 298.32849 AVER PROP> 20.91002 -404.71445 253.11984 2.26640 251.53023 AVER INTERN> 81.01280 109.65218 0.00000 36.50829 36.50966 AVER EXTERN> -164.64858 -483.15137 0.00000 -269.18707 0.00000 AVER PRESS> 0.00000 -167.68682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1066.00000 0.34833 8.90724 9.11660 10.78779 FLUC PROP> 0.59688 0.08524 8.70151 0.37405 264.84224 FLUC INTERN> 5.86745 7.35460 0.00000 4.56156 4.38213 FLUC EXTERN> 7.95554 5.57823 0.00000 2.28483 0.00000 FLUC PRESS> 0.00000 176.56149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50334335E-04 1.50334335E-04 E AT STEP 0 : -404.78969 -404.78969 CORR. COEFFICIENT : 0.50910231 0.50910231 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.70808 232.45860 -639.16668 281.53667 DYNA PROP> 21.10651 -403.65567 239.61371 3.05241 -53.08412 DYNA INTERN> 73.79189 127.37913 0.00000 34.75225 36.95796 DYNA EXTERN> -152.21703 -491.47672 0.00000 -268.35415 0.00000 DYNA PRESS> 0.00000 35.38941 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 -406.18268 239.80854 -645.99122 290.43838 DYNA PROP> 22.43542 -404.77482 247.59268 1.40786 56.09873 DYNA INTERN> 84.86680 106.78501 0.00000 39.87053 36.48296 DYNA EXTERN> -164.21010 -477.20064 0.00000 -272.58578 0.00000 DYNA PRESS> 0.00000 -37.39915 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 -407.51734 249.16265 -656.68000 301.76739 DYNA PROP> 20.14659 -404.58524 255.52698 2.93211 -121.71915 DYNA INTERN> 86.22192 108.75759 0.00000 33.97928 25.36619 DYNA EXTERN> -159.35177 -483.57322 0.00000 -268.07999 0.00000 DYNA PRESS> 0.00000 81.14610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.51734 249.16265 -656.68000 301.76739 DYNA PROP> 20.14659 -404.31081 255.52698 3.20653 -121.71915 DYNA INTERN> 86.22192 108.75759 0.00000 33.97928 25.36619 DYNA EXTERN> -159.35177 -483.57322 0.00000 -268.07999 0.00000 DYNA PRESS> 0.00000 81.14610 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 -406.66075 234.40413 -641.06488 283.89296 DYNA PROP> 22.24467 -404.60745 241.64120 2.05330 -53.63937 DYNA INTERN> 91.35808 96.32331 0.00000 40.50396 45.89582 DYNA EXTERN> -161.73370 -485.77487 0.00000 -267.63747 0.00000 DYNA PRESS> 0.00000 35.75958 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 -407.47536 260.62165 -668.09701 315.64569 DYNA PROP> 20.03052 -404.52412 267.01388 2.95124 94.55467 DYNA INTERN> 75.15414 112.46315 0.00000 34.40300 29.46705 DYNA EXTERN> -167.96116 -483.36160 0.00000 -268.26159 0.00000 DYNA PRESS> 0.00000 -63.03644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.47536 260.62165 -668.09701 315.64569 DYNA PROP> 20.03052 -404.79296 267.01388 2.68240 94.55467 DYNA INTERN> 75.15414 112.46315 0.00000 34.40300 29.46705 DYNA EXTERN> -167.96116 -483.36160 0.00000 -268.26159 0.00000 DYNA PRESS> 0.00000 -63.03644 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 -406.36131 228.33660 -634.69791 276.54442 DYNA PROP> 22.17366 -404.67943 235.91985 1.68187 557.17116 DYNA INTERN> 99.72019 111.03765 0.00000 34.97266 38.03856 DYNA EXTERN> -157.71321 -492.11636 0.00000 -268.63740 0.00000 DYNA PRESS> 0.00000 -371.44744 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 -406.77107 251.31295 -658.08403 304.37167 DYNA PROP> 21.60838 -404.55699 258.34117 2.21409 316.41036 DYNA INTERN> 77.94986 111.11143 0.00000 30.86159 37.91459 DYNA EXTERN> -166.15609 -485.67390 0.00000 -264.09151 0.00000 DYNA PRESS> 0.00000 -210.94024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.77107 251.31295 -658.08403 304.37167 DYNA PROP> 21.60838 -404.26795 258.34117 2.50312 316.41036 DYNA INTERN> 77.94986 111.11143 0.00000 30.86159 37.91459 DYNA EXTERN> -166.15609 -485.67390 0.00000 -264.09151 0.00000 DYNA PRESS> 0.00000 -210.94024 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 -406.87929 240.00998 -646.88926 290.68234 DYNA PROP> 21.02646 -404.54965 246.95604 2.32964 131.84802 DYNA INTERN> 75.52342 105.10173 0.00000 37.21586 36.96816 DYNA EXTERN> -152.83341 -482.20915 0.00000 -266.65587 0.00000 DYNA PRESS> 0.00000 -87.89868 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 -406.74878 252.45721 -659.20600 305.75752 DYNA PROP> 21.45034 -404.51451 259.53930 2.23427 73.24947 DYNA INTERN> 86.44059 100.60013 0.00000 26.43519 37.76353 DYNA EXTERN> -171.96571 -471.64518 0.00000 -266.83455 0.00000 DYNA PRESS> 0.00000 -48.83298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74878 252.45721 -659.20600 305.75752 DYNA PROP> 21.45034 -403.03627 259.53930 3.71251 73.24947 DYNA INTERN> 86.44059 100.60013 0.00000 26.43519 37.76353 DYNA EXTERN> -171.96571 -471.64518 0.00000 -266.83455 0.00000 DYNA PRESS> 0.00000 -48.83298 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 -407.42966 250.77138 -658.20104 303.71576 DYNA PROP> 20.81196 -404.57138 257.63155 2.85828 350.69314 DYNA INTERN> 87.86563 104.83784 0.00000 29.15877 33.02057 DYNA EXTERN> -160.93567 -485.88011 0.00000 -266.26807 0.00000 DYNA PRESS> 0.00000 -233.79543 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 -407.07858 245.10358 -652.18216 296.85134 DYNA PROP> 21.72095 -404.62992 252.29001 2.44866 648.11404 DYNA INTERN> 84.82895 101.12133 0.00000 32.85883 40.47270 DYNA EXTERN> -164.84349 -476.26813 0.00000 -270.35233 0.00000 DYNA PRESS> 0.00000 -432.07602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.95222 243.90045 -650.85266 295.39419 AVER PROP> 21.31308 -404.61585 250.90935 2.33636 253.03610 AVER INTERN> 83.78382 108.29562 0.00000 35.03350 35.04511 AVER EXTERN> -163.61711 -480.93032 0.00000 -268.46328 0.00000 AVER PRESS> 0.00000 -168.69073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1068.00000 0.35920 8.26249 8.47728 10.00692 FLUC PROP> 0.60221 0.09116 8.06370 0.38202 238.22981 FLUC INTERN> 6.21518 7.27877 0.00000 4.56551 4.31224 FLUC EXTERN> 6.21487 6.76649 0.00000 2.43639 0.00000 FLUC PRESS> 0.00000 158.81987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44087421E-04 1.44087421E-04 E AT STEP 0 : -404.68797 -404.68797 CORR. COEFFICIENT : 0.45629056 0.45629056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07858 245.10358 -652.18216 296.85134 DYNA PROP> 21.72095 -404.16412 252.29001 2.91446 648.11404 DYNA INTERN> 84.82895 101.12133 0.00000 32.85883 40.47270 DYNA EXTERN> -164.84349 -476.26813 0.00000 -270.35233 0.00000 DYNA PRESS> 0.00000 -432.07602 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 -406.53918 234.46947 -641.00865 283.97209 DYNA PROP> 21.63673 -404.69488 241.97118 1.84430 280.51713 DYNA INTERN> 81.75774 110.63528 0.00000 34.54397 35.55954 DYNA EXTERN> -160.61184 -477.27751 0.00000 -265.61583 0.00000 DYNA PRESS> 0.00000 -187.01142 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 -406.39046 236.05724 -642.44770 285.89509 DYNA PROP> 21.56695 -404.73021 243.93803 1.66025 162.36575 DYNA INTERN> 81.91632 110.64787 0.00000 34.50326 37.06771 DYNA EXTERN> -165.52617 -474.66932 0.00000 -266.38737 0.00000 DYNA PRESS> 0.00000 -108.24383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.39046 236.05724 -642.44770 285.89509 DYNA PROP> 21.56695 -401.53181 243.93803 4.85865 162.36575 DYNA INTERN> 81.91632 110.64787 0.00000 34.50326 37.06771 DYNA EXTERN> -165.52617 -474.66932 0.00000 -266.38737 0.00000 DYNA PRESS> 0.00000 -108.24383 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 -406.96029 250.65801 -657.61830 303.57846 DYNA PROP> 20.83910 -404.51486 257.60373 2.44542 167.68482 DYNA INTERN> 87.10134 112.89764 0.00000 29.33700 28.87871 DYNA EXTERN> -155.06175 -496.11119 0.00000 -264.66005 0.00000 DYNA PRESS> 0.00000 -111.78988 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 -407.05627 253.78594 -660.84221 307.36678 DYNA PROP> 20.99115 -404.50400 260.68238 2.55227 -179.79571 DYNA INTERN> 71.14338 103.99976 0.00000 25.71368 37.65214 DYNA EXTERN> -155.16740 -478.77977 0.00000 -265.40400 0.00000 DYNA PRESS> 0.00000 119.86380 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> 534400 1068.80000 -407.05627 253.78594 -660.84221 307.36678 DYNA PROP> 20.99115 -402.84166 260.68238 4.21461 -179.79571 DYNA INTERN> 71.14338 103.99976 0.00000 25.71368 37.65214 DYNA EXTERN> -155.16740 -478.77977 0.00000 -265.40400 0.00000 DYNA PRESS> 0.00000 119.86380 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 -406.64850 238.25142 -644.89991 288.55251 DYNA PROP> 21.17812 -404.65401 245.39977 1.99449 679.51749 DYNA INTERN> 89.17464 111.07256 0.00000 42.25782 36.47893 DYNA EXTERN> -169.11230 -486.54364 0.00000 -268.22793 0.00000 DYNA PRESS> 0.00000 -453.01166 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 -406.54355 236.15354 -642.69710 286.01172 DYNA PROP> 21.15468 -404.75144 243.57705 1.79211 276.88978 DYNA INTERN> 78.56366 112.48876 0.00000 42.17842 40.68670 DYNA EXTERN> -168.36062 -480.96578 0.00000 -267.28824 0.00000 DYNA PRESS> 0.00000 -184.59319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54355 236.15354 -642.69710 286.01172 DYNA PROP> 21.15468 -405.54263 243.57705 1.00092 276.88978 DYNA INTERN> 78.56366 112.48876 0.00000 42.17842 40.68670 DYNA EXTERN> -168.36062 -480.96578 0.00000 -267.28824 0.00000 DYNA PRESS> 0.00000 -184.59319 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 -406.94002 241.20511 -648.14513 292.12980 DYNA PROP> 20.31278 -404.66546 248.24871 2.27456 300.88270 DYNA INTERN> 69.12973 117.56555 0.00000 41.12312 38.15735 DYNA EXTERN> -160.61113 -486.45272 0.00000 -267.05704 0.00000 DYNA PRESS> 0.00000 -200.58847 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 -407.21966 242.19598 -649.41564 293.32988 DYNA PROP> 19.98463 -404.45996 248.67958 2.75970 213.42260 DYNA INTERN> 79.63895 93.75712 0.00000 45.15500 33.39977 DYNA EXTERN> -153.86896 -481.63645 0.00000 -265.86107 0.00000 DYNA PRESS> 0.00000 -142.28173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21966 242.19598 -649.41564 293.32988 DYNA PROP> 19.98463 -404.98843 248.67958 2.23122 213.42260 DYNA INTERN> 79.63895 93.75712 0.00000 45.15500 33.39977 DYNA EXTERN> -153.86896 -481.63645 0.00000 -265.86107 0.00000 DYNA PRESS> 0.00000 -142.28173 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 -407.23742 250.31456 -657.55198 303.16249 DYNA PROP> 19.99697 -404.60817 256.99130 2.62925 -228.91852 DYNA INTERN> 71.48462 104.46649 0.00000 37.00348 35.11003 DYNA EXTERN> -157.12737 -479.85654 0.00000 -268.63269 0.00000 DYNA PRESS> 0.00000 152.61235 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 -407.64815 239.91794 -647.56609 290.57088 DYNA PROP> 20.08986 -404.86743 246.46225 2.78072 61.15192 DYNA INTERN> 71.36697 117.57069 0.00000 38.30892 39.58825 DYNA EXTERN> -159.25314 -483.48919 0.00000 -271.65859 0.00000 DYNA PRESS> 0.00000 -40.76795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.95067 244.06524 -651.01591 295.59378 AVER PROP> 20.95052 -404.63256 251.02029 2.31811 245.78983 AVER INTERN> 80.88488 109.56176 0.00000 35.45792 35.22165 AVER EXTERN> -163.38505 -481.14939 0.00000 -267.60767 0.00000 AVER PRESS> 0.00000 -163.85989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1070.00000 0.37667 8.57167 8.80912 10.38137 FLUC PROP> 0.63446 0.08982 8.34736 0.39735 265.66272 FLUC INTERN> 6.25964 6.94588 0.00000 5.12233 3.89288 FLUC EXTERN> 7.45107 6.30108 0.00000 1.95476 0.00000 FLUC PRESS> 0.00000 177.10848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.43893348E-05 -5.43893348E-05 E AT STEP 0 : -404.60534 -404.60534 CORR. COEFFICIENT : -0.17481037 -0.17481037 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.64815 239.91794 -647.56609 290.57088 DYNA PROP> 20.08986 -406.88045 246.46225 0.76770 61.15192 DYNA INTERN> 71.36697 117.57069 0.00000 38.30892 39.58825 DYNA EXTERN> -159.25314 -483.48919 0.00000 -271.65859 0.00000 DYNA PRESS> 0.00000 -40.76795 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 -406.84940 244.88169 -651.73109 296.58260 DYNA PROP> 21.69263 -404.81566 252.20227 2.03374 -89.80326 DYNA INTERN> 84.30569 109.94247 0.00000 33.17609 37.68119 DYNA EXTERN> -158.35150 -490.40097 0.00000 -268.08406 0.00000 DYNA PRESS> 0.00000 59.86884 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 -407.58741 265.50219 -673.08960 321.55663 DYNA PROP> 20.33028 -404.72732 271.94305 2.86008 -138.09995 DYNA INTERN> 74.07177 89.73845 0.00000 33.40522 29.35672 DYNA EXTERN> -145.93661 -486.90918 0.00000 -266.81597 0.00000 DYNA PRESS> 0.00000 92.06663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.58741 265.50219 -673.08960 321.55663 DYNA PROP> 20.33028 -402.63455 271.94305 4.95286 -138.09995 DYNA INTERN> 74.07177 89.73845 0.00000 33.40522 29.35672 DYNA EXTERN> -145.93661 -486.90918 0.00000 -266.81597 0.00000 DYNA PRESS> 0.00000 92.06663 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 -407.58359 243.08794 -650.67154 294.41015 DYNA PROP> 21.23080 -404.80601 249.64950 2.77759 583.12738 DYNA INTERN> 84.84704 103.70209 0.00000 36.16860 36.88715 DYNA EXTERN> -166.95431 -473.01879 0.00000 -272.30332 0.00000 DYNA PRESS> 0.00000 -388.75159 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 -407.97849 261.56588 -669.54438 316.78927 DYNA PROP> 19.98402 -404.88700 267.64999 3.09150 484.42851 DYNA INTERN> 78.21725 106.09533 0.00000 28.25219 35.22855 DYNA EXTERN> -166.78656 -480.64000 0.00000 -269.91115 0.00000 DYNA PRESS> 0.00000 -322.95234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.97849 261.56588 -669.54438 316.78927 DYNA PROP> 19.98402 -408.65447 267.64999 -0.67598 484.42851 DYNA INTERN> 78.21725 106.09533 0.00000 28.25219 35.22855 DYNA EXTERN> -166.78656 -480.64000 0.00000 -269.91115 0.00000 DYNA PRESS> 0.00000 -322.95234 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 -406.93167 246.09018 -653.02185 298.04623 DYNA PROP> 21.03472 -404.82746 253.09724 2.10422 278.10994 DYNA INTERN> 77.91341 120.89768 0.00000 36.59987 29.86441 DYNA EXTERN> -163.66095 -485.11739 0.00000 -269.51888 0.00000 DYNA PRESS> 0.00000 -185.40663 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 -407.09469 240.85620 -647.95089 291.70723 DYNA PROP> 20.38480 -404.66899 247.55524 2.42570 461.21638 DYNA INTERN> 80.73135 101.68450 0.00000 40.12194 44.30928 DYNA EXTERN> -174.59344 -468.97751 0.00000 -271.22701 0.00000 DYNA PRESS> 0.00000 -307.47759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.09469 240.85620 -647.95089 291.70723 DYNA PROP> 20.38480 -405.33089 247.55524 1.76379 461.21638 DYNA INTERN> 80.73135 101.68450 0.00000 40.12194 44.30928 DYNA EXTERN> -174.59344 -468.97751 0.00000 -271.22701 0.00000 DYNA PRESS> 0.00000 -307.47759 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 -406.58381 256.32154 -662.90535 310.43770 DYNA PROP> 21.65666 -404.73318 263.64064 1.85063 16.69003 DYNA INTERN> 80.16065 107.18018 0.00000 31.36298 29.38110 DYNA EXTERN> -160.53008 -481.52289 0.00000 -268.93729 0.00000 DYNA PRESS> 0.00000 -11.12669 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 -407.12306 247.14030 -654.26337 299.31807 DYNA PROP> 20.67963 -404.74273 253.93754 2.38033 -204.30111 DYNA INTERN> 76.96712 105.25987 0.00000 36.09078 32.56896 DYNA EXTERN> -153.16232 -480.92774 0.00000 -271.06004 0.00000 DYNA PRESS> 0.00000 136.20074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12306 247.14030 -654.26337 299.31807 DYNA PROP> 20.67963 -404.08471 253.93754 3.03835 -204.30111 DYNA INTERN> 76.96712 105.25987 0.00000 36.09078 32.56896 DYNA EXTERN> -153.16232 -480.92774 0.00000 -271.06004 0.00000 DYNA PRESS> 0.00000 136.20074 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 -407.59544 259.51551 -667.11095 314.30601 DYNA PROP> 20.36159 -404.78908 265.95666 2.80636 260.14099 DYNA INTERN> 76.47989 102.87687 0.00000 48.25991 25.28396 DYNA EXTERN> -163.55965 -482.26768 0.00000 -274.18426 0.00000 DYNA PRESS> 0.00000 -173.42733 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 -406.59444 242.39531 -648.98975 293.57128 DYNA PROP> 22.00050 -404.62672 249.57560 1.96772 346.93632 DYNA INTERN> 95.09045 104.07656 0.00000 35.45429 35.06146 DYNA EXTERN> -166.90251 -485.83735 0.00000 -265.93265 0.00000 DYNA PRESS> 0.00000 -231.29088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.08051 245.34344 -652.42395 297.14184 AVER PROP> 21.03173 -404.77797 252.25148 2.30254 255.06301 AVER INTERN> 81.49001 107.23978 0.00000 37.60292 34.71676 AVER EXTERN> -161.62743 -481.69511 0.00000 -270.15088 0.00000 AVER PRESS> 0.00000 -170.04200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1072.00000 0.39163 8.43019 8.67638 10.21003 FLUC PROP> 0.65324 0.10335 8.21112 0.41389 274.22886 FLUC INTERN> 6.10252 7.02028 0.00000 4.56248 3.93375 FLUC EXTERN> 7.24559 6.41236 0.00000 2.49496 0.00000 FLUC PRESS> 0.00000 182.81924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61185386E-04 1.61185386E-04 E AT STEP 0 : -404.85865 -404.85865 CORR. COEFFICIENT : 0.45021441 0.45021441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59444 242.39531 -648.98975 293.57128 DYNA PROP> 22.00050 -404.35056 249.57560 2.24387 346.93632 DYNA INTERN> 95.09045 104.07656 0.00000 35.45429 35.06146 DYNA EXTERN> -166.90251 -485.83735 0.00000 -265.93265 0.00000 DYNA PRESS> 0.00000 -231.29088 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 -407.28566 255.47085 -662.75651 309.40741 DYNA PROP> 20.30370 -404.66247 262.04269 2.62318 878.99688 DYNA INTERN> 77.67265 103.45151 0.00000 41.17695 31.95293 DYNA EXTERN> -168.43726 -478.42603 0.00000 -270.14726 0.00000 DYNA PRESS> 0.00000 -585.99792 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 -407.03360 243.71641 -650.75001 295.17130 DYNA PROP> 21.20457 -404.50862 250.39773 2.52498 278.87740 DYNA INTERN> 78.52203 106.03643 0.00000 31.24796 38.46872 DYNA EXTERN> -154.99852 -481.11533 0.00000 -268.91130 0.00000 DYNA PRESS> 0.00000 -185.91826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.03360 243.71641 -650.75001 295.17130 DYNA PROP> 21.20457 -404.63372 250.39773 2.39988 278.87740 DYNA INTERN> 78.52203 106.03643 0.00000 31.24796 38.46872 DYNA EXTERN> -154.99852 -481.11533 0.00000 -268.91130 0.00000 DYNA PRESS> 0.00000 -185.91826 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 -407.06981 242.55427 -649.62408 293.76381 DYNA PROP> 21.05743 -404.57553 249.11354 2.49428 271.52481 DYNA INTERN> 84.83833 102.21350 0.00000 36.44563 37.59237 DYNA EXTERN> -156.78279 -481.22291 0.00000 -272.70821 0.00000 DYNA PRESS> 0.00000 -181.01654 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 -407.21280 239.96697 -647.17977 290.63025 DYNA PROP> 20.53584 -404.52429 246.33499 2.68851 -34.27391 DYNA INTERN> 84.79622 104.95533 0.00000 30.87966 38.10114 DYNA EXTERN> -159.31474 -474.13189 0.00000 -272.46549 0.00000 DYNA PRESS> 0.00000 22.84927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21280 239.96697 -647.17977 290.63025 DYNA PROP> 20.53584 -404.89004 246.33499 2.32276 -34.27391 DYNA INTERN> 84.79622 104.95533 0.00000 30.87966 38.10114 DYNA EXTERN> -159.31474 -474.13189 0.00000 -272.46549 0.00000 DYNA PRESS> 0.00000 22.84927 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 -407.04135 245.18272 -652.22407 296.94719 DYNA PROP> 20.17933 -404.57957 251.59721 2.46178 351.33135 DYNA INTERN> 73.22166 117.62925 0.00000 34.42525 39.96470 DYNA EXTERN> -165.68959 -480.77351 0.00000 -271.00182 0.00000 DYNA PRESS> 0.00000 -234.22090 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 -406.98757 250.55154 -657.53911 303.44950 DYNA PROP> 20.54131 -404.57321 257.08143 2.41436 115.44696 DYNA INTERN> 81.88143 93.36823 0.00000 39.20299 36.95974 DYNA EXTERN> -154.53865 -483.32015 0.00000 -271.09270 0.00000 DYNA PRESS> 0.00000 -76.96464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98757 250.55154 -657.53911 303.44950 DYNA PROP> 20.54131 -403.68421 257.08143 3.30336 115.44696 DYNA INTERN> 81.88143 93.36823 0.00000 39.20299 36.95974 DYNA EXTERN> -154.53865 -483.32015 0.00000 -271.09270 0.00000 DYNA PRESS> 0.00000 -76.96464 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 -407.49362 261.54401 -669.03764 316.76278 DYNA PROP> 19.38624 -404.53013 267.23854 2.96349 290.94529 DYNA INTERN> 71.18928 99.15871 0.00000 38.04873 30.64412 DYNA EXTERN> -149.84865 -486.07812 0.00000 -272.15171 0.00000 DYNA PRESS> 0.00000 -193.96352 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 -406.24270 233.13192 -639.37462 282.35216 DYNA PROP> 21.60678 -404.48359 239.96519 1.75911 486.04677 DYNA INTERN> 88.10758 104.93200 0.00000 41.68928 38.76525 DYNA EXTERN> -162.91332 -480.21018 0.00000 -269.74523 0.00000 DYNA PRESS> 0.00000 -324.03118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24270 233.13192 -639.37462 282.35216 DYNA PROP> 21.60678 -404.74063 239.96519 1.50207 486.04677 DYNA INTERN> 88.10758 104.93200 0.00000 41.68928 38.76525 DYNA EXTERN> -162.91332 -480.21018 0.00000 -269.74523 0.00000 DYNA PRESS> 0.00000 -324.03118 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 -406.40285 242.06381 -648.46666 293.16980 DYNA PROP> 20.63955 -404.49707 248.56429 1.90577 417.98722 DYNA INTERN> 76.88841 111.19851 0.00000 34.79467 33.93877 DYNA EXTERN> -167.23521 -464.39705 0.00000 -273.65477 0.00000 DYNA PRESS> 0.00000 -278.65815 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 -406.94644 251.48345 -658.42989 304.57817 DYNA PROP> 20.32466 -404.63861 257.75730 2.30783 321.57960 DYNA INTERN> 76.88998 97.93733 0.00000 38.60011 42.99670 DYNA EXTERN> -157.36245 -484.22197 0.00000 -273.26960 0.00000 DYNA PRESS> 0.00000 -214.38640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.78281 243.63040 -650.41322 295.06714 AVER PROP> 20.86663 -404.55891 250.29998 2.22390 258.04039 AVER INTERN> 79.93379 108.05378 0.00000 36.85591 34.71796 AVER EXTERN> -160.55303 -478.09356 0.00000 -271.32808 0.00000 AVER PRESS> 0.00000 -172.02693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1074.00000 0.36023 8.54479 8.75853 10.34882 FLUC PROP> 0.63997 0.08604 8.35212 0.37425 244.94179 FLUC INTERN> 5.86517 7.31849 0.00000 4.16204 3.68088 FLUC EXTERN> 6.66973 5.63214 0.00000 1.91097 0.00000 FLUC PRESS> 0.00000 163.29453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45588947E-04 1.45588947E-04 E AT STEP 0 : -404.63178 -404.63178 CORR. COEFFICIENT : 0.48846751 0.48846751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94644 251.48345 -658.42989 304.57817 DYNA PROP> 20.32466 -404.13811 257.75730 2.80833 321.57960 DYNA INTERN> 76.88998 97.93733 0.00000 38.60011 42.99670 DYNA EXTERN> -157.36245 -484.22197 0.00000 -273.26960 0.00000 DYNA PRESS> 0.00000 -214.38640 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 -407.23469 244.04818 -651.28287 295.57312 DYNA PROP> 20.26271 -404.64139 250.34240 2.59330 310.54636 DYNA INTERN> 83.08344 107.29969 0.00000 39.60267 30.42077 DYNA EXTERN> -150.71116 -487.73532 0.00000 -273.24296 0.00000 DYNA PRESS> 0.00000 -207.03091 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 -407.01005 241.29988 -648.30993 292.24458 DYNA PROP> 20.47351 -404.68545 247.78612 2.32460 -751.81626 DYNA INTERN> 76.00268 99.28637 0.00000 35.07151 37.09861 DYNA EXTERN> -141.08317 -483.22157 0.00000 -271.46436 0.00000 DYNA PRESS> 0.00000 501.21084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.01005 241.29988 -648.30993 292.24458 DYNA PROP> 20.47351 -405.50165 247.78612 1.50840 -751.81626 DYNA INTERN> 76.00268 99.28637 0.00000 35.07151 37.09861 DYNA EXTERN> -141.08317 -483.22157 0.00000 -271.46436 0.00000 DYNA PRESS> 0.00000 501.21084 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 -406.74631 232.47620 -639.22251 281.55799 DYNA PROP> 21.21402 -404.67319 239.22869 2.07312 646.59335 DYNA INTERN> 86.26312 106.11112 0.00000 41.75600 37.13222 DYNA EXTERN> -171.58359 -462.56305 0.00000 -276.33832 0.00000 DYNA PRESS> 0.00000 -431.06223 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 -406.78318 241.92539 -648.70857 293.00215 DYNA PROP> 21.08788 -404.52429 248.65135 2.25889 355.66629 DYNA INTERN> 83.99260 103.81660 0.00000 35.96552 36.47354 DYNA EXTERN> -162.63033 -475.32888 0.00000 -270.99761 0.00000 DYNA PRESS> 0.00000 -237.11086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78318 241.92539 -648.70857 293.00215 DYNA PROP> 21.08788 -403.01679 248.65135 3.76639 355.66629 DYNA INTERN> 83.99260 103.81660 0.00000 35.96552 36.47354 DYNA EXTERN> -162.63033 -475.32888 0.00000 -270.99761 0.00000 DYNA PRESS> 0.00000 -237.11086 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 -406.65750 226.82570 -633.48320 274.71453 DYNA PROP> 20.89184 -404.39482 233.54192 2.26269 180.50574 DYNA INTERN> 89.52210 101.63036 0.00000 35.89011 38.13923 DYNA EXTERN> -148.57934 -479.88284 0.00000 -270.20282 0.00000 DYNA PRESS> 0.00000 -120.33716 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 -406.82018 242.24272 -649.06290 293.38648 DYNA PROP> 20.92650 -404.60324 248.75397 2.21693 759.26880 DYNA INTERN> 83.64772 98.86075 0.00000 38.83570 36.63677 DYNA EXTERN> -159.15818 -471.38886 0.00000 -276.49680 0.00000 DYNA PRESS> 0.00000 -506.17920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.82018 242.24272 -649.06290 293.38648 DYNA PROP> 20.92650 -404.41747 248.75397 2.40271 759.26880 DYNA INTERN> 83.64772 98.86075 0.00000 38.83570 36.63677 DYNA EXTERN> -159.15818 -471.38886 0.00000 -276.49680 0.00000 DYNA PRESS> 0.00000 -506.17920 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 -406.30581 251.81990 -658.12571 304.98565 DYNA PROP> 21.41017 -404.53767 258.60555 1.76814 496.68190 DYNA INTERN> 89.09232 98.95663 0.00000 33.14648 32.82049 DYNA EXTERN> -161.45969 -472.66671 0.00000 -278.01522 0.00000 DYNA PRESS> 0.00000 -331.12127 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 -406.27658 236.57523 -642.85181 286.52243 DYNA PROP> 20.82471 -404.46302 243.36848 1.81357 82.56988 DYNA INTERN> 75.56897 117.39206 0.00000 43.90755 37.49141 DYNA EXTERN> -172.89328 -468.76217 0.00000 -275.55635 0.00000 DYNA PRESS> 0.00000 -55.04659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04048 OLD TEMPERATURE - 286.5224 NEW TEMPERATURE - 310.1867 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9473486 VELOCITY : 1.97768229E-14 5.63093449E-15 5.28633925E-03 ANGULAR MOMENTUM : 232.26825 -184.87368 -2.37372272E-10 KINETIC ENERGY : 4.91442679E-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> 537800 1075.60000 -386.87263 255.97919 -642.85181 310.02307 DYNA PROP> 20.82471 -384.60575 262.77625 2.26687 84.79658 DYNA INTERN> 75.56897 117.39206 0.00000 43.90755 37.49141 DYNA EXTERN> -172.89328 -468.76217 0.00000 -275.55635 0.00000 DYNA PRESS> 0.00000 -56.53106 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 -386.91517 261.18455 -648.09972 316.32742 DYNA PROP> 20.70870 -384.69882 267.99808 2.21635 -226.30509 DYNA INTERN> 76.35670 113.49629 0.00000 41.81039 30.88069 DYNA EXTERN> -165.38778 -475.62008 0.00000 -269.63592 0.00000 DYNA PRESS> 0.00000 150.87006 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 -387.20485 242.04858 -629.25344 293.15135 DYNA PROP> 21.27417 -384.75748 248.60399 2.44737 77.13948 DYNA INTERN> 82.64404 86.09262 0.00000 44.55021 36.53647 DYNA EXTERN> -135.72850 -472.15554 0.00000 -271.19274 0.00000 DYNA PRESS> 0.00000 -51.42632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.82328 243.01319 -645.83647 294.31962 AVER PROP> 20.82492 -400.61791 249.63028 2.20537 247.71725 AVER INTERN> 80.43338 105.91742 0.00000 40.90453 35.18133 AVER EXTERN> -159.19473 -475.62595 0.00000 -273.45246 0.00000 AVER PRESS> 0.00000 -165.14483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1076.00000 7.92289 9.27665 10.11329 11.23519 FLUC PROP> 0.57325 7.94437 9.13827 0.33891 302.30188 FLUC INTERN> 6.20241 7.10312 0.00000 3.65524 3.68795 FLUC EXTERN> 7.94130 9.22415 0.00000 2.64536 0.00000 FLUC PRESS> 0.00000 201.53459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92435451E-02 1.92435451E-02 E AT STEP 0 : -410.24930 -410.24930 CORR. COEFFICIENT : 0.69925391 0.69925391 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.20485 242.04858 -629.25344 293.15135 DYNA PROP> 21.27417 -384.60980 248.60399 2.59506 77.13948 DYNA INTERN> 82.64404 86.09262 0.00000 44.55021 36.53647 DYNA EXTERN> -135.72850 -472.15554 0.00000 -271.19274 0.00000 DYNA PRESS> 0.00000 -51.42632 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 -386.73984 250.44001 -637.17985 303.31444 DYNA PROP> 22.08347 -384.86979 257.65968 1.87005 351.47742 DYNA INTERN> 79.08212 108.86889 0.00000 43.27517 35.53745 DYNA EXTERN> -161.70016 -471.40820 0.00000 -270.83512 0.00000 DYNA PRESS> 0.00000 -234.31828 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 -387.48424 271.27665 -658.76089 328.55023 DYNA PROP> 20.74038 -384.78847 277.67355 2.69577 752.28455 DYNA INTERN> 82.84213 101.28295 0.00000 46.40921 35.22645 DYNA EXTERN> -169.76116 -478.55533 0.00000 -276.20514 0.00000 DYNA PRESS> 0.00000 -501.52303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96873 OLD TEMPERATURE - 328.5502 NEW TEMPERATURE - 308.3269 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9001330 VELOCITY : 8.45207077E-16 -1.56348789E-15 6.05836876E-03 ANGULAR MOMENTUM : -27.570862 -6.0784102 -1.58741943E-10 KINETIC ENERGY : 6.45467258E-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> 538200 1076.40000 -404.24735 254.51354 -658.76089 308.24799 DYNA PROP> 20.74038 -402.11439 260.90515 2.13297 750.17470 DYNA INTERN> 82.84213 101.28295 0.00000 46.40921 35.22645 DYNA EXTERN> -169.76116 -478.55533 0.00000 -276.20514 0.00000 DYNA PRESS> 0.00000 -500.11646 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 -403.92618 244.97819 -648.90437 296.69948 DYNA PROP> 20.98643 -401.96660 251.72692 1.95959 280.73362 DYNA INTERN> 80.06222 104.72785 0.00000 35.90840 41.12118 DYNA EXTERN> -157.15221 -476.71071 0.00000 -276.86111 0.00000 DYNA PRESS> 0.00000 -187.15574 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 -404.44125 240.25128 -644.69253 290.97459 DYNA PROP> 20.74313 -402.02586 246.70590 2.41539 139.25327 DYNA INTERN> 75.86603 104.21354 0.00000 41.22571 35.91029 DYNA EXTERN> -142.59038 -484.36188 0.00000 -274.95583 0.00000 DYNA PRESS> 0.00000 -92.83551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.44125 240.25128 -644.69253 290.97459 DYNA PROP> 20.74313 -402.31341 246.70590 2.12784 139.25327 DYNA INTERN> 75.86603 104.21354 0.00000 41.22571 35.91029 DYNA EXTERN> -142.59038 -484.36188 0.00000 -274.95583 0.00000 DYNA PRESS> 0.00000 -92.83551 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 -404.64633 253.10899 -657.75532 306.54690 DYNA PROP> 20.17892 -401.86778 259.18009 2.77855 57.98266 DYNA INTERN> 77.60575 100.32208 0.00000 41.84129 33.65444 DYNA EXTERN> -146.97904 -491.50091 0.00000 -272.69894 0.00000 DYNA PRESS> 0.00000 -38.65510 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 -404.40695 242.64291 -647.04986 293.87116 DYNA PROP> 20.61805 -401.83000 249.11839 2.57695 103.88874 DYNA INTERN> 75.14422 105.43534 0.00000 41.90925 26.26448 DYNA EXTERN> -146.39914 -475.00967 0.00000 -274.39434 0.00000 DYNA PRESS> 0.00000 -69.25916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.40695 242.64291 -647.04986 293.87116 DYNA PROP> 20.61805 -398.46010 249.11839 5.94684 103.88874 DYNA INTERN> 75.14422 105.43534 0.00000 41.90925 26.26448 DYNA EXTERN> -146.39914 -475.00967 0.00000 -274.39434 0.00000 DYNA PRESS> 0.00000 -69.25916 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 -405.10160 246.42412 -651.52573 298.45068 DYNA PROP> 19.51835 -401.87852 252.38065 3.22308 162.49924 DYNA INTERN> 69.73920 112.00439 0.00000 42.65121 31.52776 DYNA EXTERN> -160.18100 -470.88582 0.00000 -276.38147 0.00000 DYNA PRESS> 0.00000 -108.33283 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 -404.63789 249.13568 -653.77356 301.73472 DYNA PROP> 20.59518 -402.07043 255.77288 2.56745 166.45949 DYNA INTERN> 82.34756 97.08366 0.00000 40.14716 32.09300 DYNA EXTERN> -153.84925 -474.94322 0.00000 -276.65248 0.00000 DYNA PRESS> 0.00000 -110.97300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03636 OLD TEMPERATURE - 301.7347 NEW TEMPERATURE - 324.0758 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8540998 VELOCITY : -1.03696327E-14 -1.86398211E-14 2.78294105E-03 ANGULAR MOMENTUM : -47.902473 -123.94361 -1.56827889E-11 KINETIC ENERGY : 1.36198029E-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> 538800 1077.60000 -386.22580 267.54777 -653.77356 324.03408 DYNA PROP> 20.59518 -384.01122 274.18863 2.21458 168.37267 DYNA INTERN> 82.34756 97.08366 0.00000 40.14716 32.09300 DYNA EXTERN> -153.84925 -474.94322 0.00000 -276.65248 0.00000 DYNA PRESS> 0.00000 -112.24845 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 -385.46407 240.27089 -625.73496 290.99835 DYNA PROP> 21.39902 -383.29779 247.45718 2.16628 305.07202 DYNA INTERN> 90.17430 112.46506 0.00000 44.57699 36.71130 DYNA EXTERN> -165.14016 -468.01071 0.00000 -276.51174 0.00000 DYNA PRESS> 0.00000 -203.38134 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 -385.98625 261.83748 -647.82372 317.11820 DYNA PROP> 20.37338 -383.20012 268.45842 2.78613 570.89079 DYNA INTERN> 77.68488 100.23686 0.00000 41.69413 36.39832 DYNA EXTERN> -150.12714 -478.67056 0.00000 -275.04021 0.00000 DYNA PRESS> 0.00000 -380.59386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.05167 245.38455 -642.43622 297.19163 AVER PROP> 21.13113 -394.78927 252.17261 2.26240 269.84841 AVER INTERN> 81.85173 105.55821 0.00000 42.57062 33.70893 AVER EXTERN> -156.94044 -474.23820 0.00000 -274.94707 0.00000 AVER PRESS> 0.00000 -179.89894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1078.00000 8.74963 10.23843 9.46647 12.40003 FLUC PROP> 0.65805 8.78897 10.12252 0.37222 245.28194 FLUC INTERN> 6.40122 6.55309 0.00000 3.88227 3.57473 FLUC EXTERN> 6.52357 5.09927 0.00000 1.89345 0.00000 FLUC PRESS> 0.00000 163.52129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44160734E-03 1.44160734E-03 E AT STEP 0 : -395.51080 -395.51080 CORR. COEFFICIENT : 4.73497866E-02 4.73497866E-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> 539000 1078.00000 -385.98625 261.83748 -647.82372 317.11820 DYNA PROP> 20.37338 -384.57284 268.45842 1.41341 570.89079 DYNA INTERN> 77.68488 100.23686 0.00000 41.69413 36.39832 DYNA EXTERN> -150.12714 -478.67056 0.00000 -275.04021 0.00000 DYNA PRESS> 0.00000 -380.59386 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 -385.29768 245.61202 -630.90969 297.46712 DYNA PROP> 22.13030 -383.20446 252.92673 2.09321 104.13174 DYNA INTERN> 92.56826 93.43158 0.00000 51.73288 31.98518 DYNA EXTERN> -148.85060 -478.24074 0.00000 -273.53625 0.00000 DYNA PRESS> 0.00000 -69.42116 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 -385.06778 253.82837 -638.89616 307.41816 DYNA PROP> 22.12638 -383.15532 261.43017 1.91247 455.91549 DYNA INTERN> 92.25681 100.29664 0.00000 45.48381 29.10600 DYNA EXTERN> -143.18709 -491.89939 0.00000 -270.95295 0.00000 DYNA PRESS> 0.00000 -303.94366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98441 OLD TEMPERATURE - 307.4182 NEW TEMPERATURE - 297.9066 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8361104 VELOCITY : -4.50406735E-15 9.23222064E-15 3.72713894E-03 ANGULAR MOMENTUM : -7.8814145 -64.387928 -2.10457826E-10 KINETIC ENERGY : 2.44294660E-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> 539200 1078.40000 -392.95101 245.94514 -638.89616 297.87058 DYNA PROP> 22.12638 -390.42023 253.54455 2.53078 454.81071 DYNA INTERN> 92.25681 100.29664 0.00000 45.48381 29.10600 DYNA EXTERN> -143.18709 -491.89939 0.00000 -270.95295 0.00000 DYNA PRESS> 0.00000 -303.20714 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 -393.78219 247.52752 -641.30971 299.78704 DYNA PROP> 20.58299 -391.20155 254.24153 2.58064 203.06677 DYNA INTERN> 80.69620 109.24520 0.00000 38.12516 25.39903 DYNA EXTERN> -158.21007 -460.68392 0.00000 -275.88132 0.00000 DYNA PRESS> 0.00000 -135.37785 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 -393.71721 242.18697 -635.90418 293.31896 DYNA PROP> 21.36177 -391.25450 249.17966 2.46271 -157.25607 DYNA INTERN> 83.49687 103.66107 0.00000 37.37090 29.60632 DYNA EXTERN> -139.04294 -478.29396 0.00000 -272.70243 0.00000 DYNA PRESS> 0.00000 104.83738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.71721 242.18697 -635.90418 293.31896 DYNA PROP> 21.36177 -391.66553 249.17966 2.05168 -157.25607 DYNA INTERN> 83.49687 103.66107 0.00000 37.37090 29.60632 DYNA EXTERN> -139.04294 -478.29396 0.00000 -272.70243 0.00000 DYNA PRESS> 0.00000 104.83738 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 -393.14220 240.50629 -633.64848 291.28344 DYNA PROP> 21.80102 -391.26198 247.94710 1.88022 165.44493 DYNA INTERN> 82.07144 106.32082 0.00000 39.45697 40.20384 DYNA EXTERN> -158.77561 -469.28043 0.00000 -273.64551 0.00000 DYNA PRESS> 0.00000 -110.29662 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 -392.83047 242.17594 -635.00641 293.30560 DYNA PROP> 21.44672 -391.06063 249.64887 1.76984 153.80179 DYNA INTERN> 78.90555 122.36625 0.00000 33.92825 33.26775 DYNA EXTERN> -161.89739 -467.28889 0.00000 -274.28793 0.00000 DYNA PRESS> 0.00000 -102.53453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.83047 242.17594 -635.00641 293.30560 DYNA PROP> 21.44672 -389.30389 249.64887 3.52658 153.80179 DYNA INTERN> 78.90555 122.36625 0.00000 33.92825 33.26775 DYNA EXTERN> -161.89739 -467.28889 0.00000 -274.28793 0.00000 DYNA PRESS> 0.00000 -102.53453 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 -392.48185 237.66935 -630.15120 287.84755 DYNA PROP> 21.89729 -390.98120 245.25142 1.50065 490.54831 DYNA INTERN> 92.85435 104.71798 0.00000 34.55696 32.71665 DYNA EXTERN> -162.83941 -456.64276 0.00000 -275.51497 0.00000 DYNA PRESS> 0.00000 -327.03221 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 -393.26482 253.95423 -647.21906 307.57060 DYNA PROP> 20.85266 -390.61190 260.66279 2.65292 686.11331 DYNA INTERN> 83.15742 100.44412 0.00000 42.83852 29.18053 DYNA EXTERN> -153.17657 -479.41073 0.00000 -270.25235 0.00000 DYNA PRESS> 0.00000 -457.40887 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> 539800 1079.60000 -393.26482 253.95423 -647.21906 307.57060 DYNA PROP> 20.85266 -388.65031 260.66279 4.61451 686.11331 DYNA INTERN> 83.15742 100.44412 0.00000 42.83852 29.18053 DYNA EXTERN> -153.17657 -479.41073 0.00000 -270.25235 0.00000 DYNA PRESS> 0.00000 -457.40887 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 -393.09597 252.72690 -645.82287 306.08414 DYNA PROP> 20.44912 -390.66679 259.39070 2.42918 -48.95080 DYNA INTERN> 73.30340 109.34674 0.00000 38.89015 40.40270 DYNA EXTERN> -161.07662 -474.87584 0.00000 -271.81340 0.00000 DYNA PRESS> 0.00000 32.63387 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 -392.70490 239.64968 -632.35458 290.24598 DYNA PROP> 21.88888 -390.84983 247.08785 1.85508 -114.60974 DYNA INTERN> 85.57098 118.13326 0.00000 33.79787 35.08333 DYNA EXTERN> -159.75697 -475.84616 0.00000 -269.33689 0.00000 DYNA PRESS> 0.00000 76.40650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.73884 248.19890 -639.93774 300.60016 AVER PROP> 21.24601 -389.40700 255.19676 2.33184 247.83353 AVER INTERN> 81.89220 106.53274 0.00000 40.20214 33.26688 AVER EXTERN> -157.74720 -470.63547 0.00000 -273.44904 0.00000 AVER PRESS> 0.00000 -165.22236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1080.00000 3.15764 8.07871 8.27058 9.78433 FLUC PROP> 0.61883 3.15784 7.87291 0.38069 284.03342 FLUC INTERN> 6.51841 6.91269 0.00000 5.15307 4.04826 FLUC EXTERN> 7.17942 8.29741 0.00000 1.97764 0.00000 FLUC PRESS> 0.00000 189.35562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.17646680E-03 -7.17646680E-03 E AT STEP 0 : -385.81518 -385.81518 CORR. COEFFICIENT : -0.65603921 -0.65603921 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.70490 239.64968 -632.35458 290.24598 DYNA PROP> 21.88888 -391.35993 247.08785 1.34498 -114.60974 DYNA INTERN> 85.57098 118.13326 0.00000 33.79787 35.08333 DYNA EXTERN> -159.75697 -475.84616 0.00000 -269.33689 0.00000 DYNA PRESS> 0.00000 76.40650 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 -393.38900 248.70785 -642.09685 301.21657 DYNA PROP> 21.26108 -390.81856 255.59401 2.57044 33.14149 DYNA INTERN> 86.77939 103.63277 0.00000 40.93976 32.42577 DYNA EXTERN> -166.22327 -468.79907 0.00000 -270.85219 0.00000 DYNA PRESS> 0.00000 -22.09433 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 -392.79990 240.48537 -633.28527 291.25810 DYNA PROP> 22.50611 -391.11278 248.40084 1.68713 584.78843 DYNA INTERN> 94.72754 105.56799 0.00000 42.74419 30.81823 DYNA EXTERN> -157.14245 -479.28478 0.00000 -270.71600 0.00000 DYNA PRESS> 0.00000 -389.85895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.79990 240.48537 -633.28527 291.25810 DYNA PROP> 22.50611 -389.94924 248.40084 2.85066 584.78843 DYNA INTERN> 94.72754 105.56799 0.00000 42.74419 30.81823 DYNA EXTERN> -157.14245 -479.28478 0.00000 -270.71600 0.00000 DYNA PRESS> 0.00000 -389.85895 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 -393.45122 244.33673 -637.78794 295.92259 DYNA PROP> 21.71537 -391.04419 251.55349 2.40703 502.73927 DYNA INTERN> 90.76075 112.75402 0.00000 44.00644 35.87161 DYNA EXTERN> -166.74956 -484.22962 0.00000 -270.20159 0.00000 DYNA PRESS> 0.00000 -335.15952 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 -393.11273 253.60836 -646.72109 307.15170 DYNA PROP> 21.99412 -390.97780 261.08601 2.13493 112.17833 DYNA INTERN> 84.34827 103.50088 0.00000 30.68122 34.47553 DYNA EXTERN> -134.94356 -494.17633 0.00000 -270.60710 0.00000 DYNA PRESS> 0.00000 -74.78556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98572 OLD TEMPERATURE - 307.1517 NEW TEMPERATURE - 298.4417 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6718070 VELOCITY : -2.39055644E-15 -4.72199795E-15 5.46775313E-03 ANGULAR MOMENTUM : 16.952837 -87.642295 2.98576699E-10 KINETIC ENERGY : 5.25751601E-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> 540400 1080.80000 -400.36694 246.35415 -646.72109 298.36594 DYNA PROP> 21.99412 -397.87704 253.82976 2.48990 111.36758 DYNA INTERN> 84.34827 103.50088 0.00000 30.68122 34.47553 DYNA EXTERN> -134.94356 -494.17633 0.00000 -270.60710 0.00000 DYNA PRESS> 0.00000 -74.24505 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 -401.16085 255.19045 -656.35130 309.06781 DYNA PROP> 21.44297 -398.26893 262.17211 2.89192 210.94401 DYNA INTERN> 80.23620 108.25179 0.00000 36.81082 27.15986 DYNA EXTERN> -154.04888 -487.78365 0.00000 -266.97744 0.00000 DYNA PRESS> 0.00000 -140.62934 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 -400.35572 234.39600 -634.75172 283.88311 DYNA PROP> 22.75951 -398.32334 242.14811 2.03238 718.85067 DYNA INTERN> 90.39161 103.12136 0.00000 47.01303 33.93869 DYNA EXTERN> -164.77753 -473.27385 0.00000 -271.16503 0.00000 DYNA PRESS> 0.00000 -479.23378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.35572 234.39600 -634.75172 283.88311 DYNA PROP> 22.75951 -400.27595 242.14811 0.07977 718.85067 DYNA INTERN> 90.39161 103.12136 0.00000 47.01303 33.93869 DYNA EXTERN> -164.77753 -473.27385 0.00000 -271.16503 0.00000 DYNA PRESS> 0.00000 -479.23378 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 -400.49054 247.08568 -647.57621 299.25191 DYNA PROP> 21.70555 -398.23977 254.54621 2.25077 286.48856 DYNA INTERN> 79.68677 110.41905 0.00000 31.49519 38.55059 DYNA EXTERN> -142.98156 -493.09227 0.00000 -271.65399 0.00000 DYNA PRESS> 0.00000 -190.99237 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 -400.49257 258.31559 -658.80816 312.85275 DYNA PROP> 21.73646 -398.36004 265.81799 2.13253 177.85852 DYNA INTERN> 81.86144 109.53656 0.00000 28.87707 33.67035 DYNA EXTERN> -159.05032 -475.52923 0.00000 -278.17402 0.00000 DYNA PRESS> 0.00000 -118.57235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.49257 258.31559 -658.80816 312.85275 DYNA PROP> 21.73646 -397.04043 265.81799 3.45215 177.85852 DYNA INTERN> 81.86144 109.53656 0.00000 28.87707 33.67035 DYNA EXTERN> -159.05032 -475.52923 0.00000 -278.17402 0.00000 DYNA PRESS> 0.00000 -118.57235 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 -401.20250 248.08964 -649.29214 300.46784 DYNA PROP> 20.69017 -398.38746 254.77045 2.81503 -366.16104 DYNA INTERN> 79.37186 103.58682 0.00000 31.57824 43.27514 DYNA EXTERN> -155.61499 -479.24317 0.00000 -272.24605 0.00000 DYNA PRESS> 0.00000 244.10736 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 -400.94803 252.86622 -653.81425 306.25288 DYNA PROP> 21.47333 -398.47155 259.91337 2.47648 520.26879 DYNA INTERN> 90.97804 102.50832 0.00000 37.14865 34.42928 DYNA EXTERN> -160.31583 -485.85182 0.00000 -272.71089 0.00000 DYNA PRESS> 0.00000 -346.84586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.78292 248.64729 -646.43022 301.14322 AVER PROP> 21.64650 -395.37331 255.87397 2.40962 250.81543 AVER INTERN> 83.33638 108.88441 0.00000 38.07375 34.27140 AVER EXTERN> -157.29148 -482.66586 0.00000 -271.03881 0.00000 AVER PRESS> 0.00000 -167.21029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1082.00000 3.63358 8.87053 9.39837 10.74333 FLUC PROP> 0.64118 3.59777 8.62804 0.42235 288.45072 FLUC INTERN> 6.41486 6.78425 0.00000 4.95123 4.06972 FLUC EXTERN> 7.48176 7.54501 0.00000 2.79213 0.00000 FLUC PRESS> 0.00000 192.30048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.06636150E-02 -1.06636150E-02 E AT STEP 0 : -390.03617 -390.03617 CORR. COEFFICIENT : -0.85561765 -0.85561765 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.94803 252.86622 -653.81425 306.25288 DYNA PROP> 21.47333 -398.94713 259.91337 2.00089 520.26879 DYNA INTERN> 90.97804 102.50832 0.00000 37.14865 34.42928 DYNA EXTERN> -160.31583 -485.85182 0.00000 -272.71089 0.00000 DYNA PRESS> 0.00000 -346.84586 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 -400.67173 242.90143 -643.57316 294.18426 DYNA PROP> 21.93746 -398.63832 250.06460 2.03342 690.81486 DYNA INTERN> 90.94052 112.90337 0.00000 36.99516 36.64189 DYNA EXTERN> -173.28905 -474.36821 0.00000 -273.39685 0.00000 DYNA PRESS> 0.00000 -460.54324 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 -401.20908 259.21142 -660.42050 313.93772 DYNA PROP> 21.19560 -398.60304 266.19218 2.60604 -145.84091 DYNA INTERN> 68.72901 108.98095 0.00000 35.39673 34.17245 DYNA EXTERN> -156.91474 -480.44293 0.00000 -270.34197 0.00000 DYNA PRESS> 0.00000 97.22727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.20908 259.21142 -660.42050 313.93772 DYNA PROP> 21.19560 -399.44846 266.19218 1.76061 -145.84091 DYNA INTERN> 68.72901 108.98095 0.00000 35.39673 34.17245 DYNA EXTERN> -156.91474 -480.44293 0.00000 -270.34197 0.00000 DYNA PRESS> 0.00000 97.22727 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 -400.87039 242.73581 -643.60620 293.98367 DYNA PROP> 22.38074 -398.64264 250.12067 2.22774 187.75131 DYNA INTERN> 91.16557 98.68954 0.00000 40.48852 34.24540 DYNA EXTERN> -156.65859 -484.72942 0.00000 -266.80722 0.00000 DYNA PRESS> 0.00000 -125.16754 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 -401.74550 249.51489 -651.26039 302.19400 DYNA PROP> 20.32014 -398.54127 255.98853 3.20423 127.30650 DYNA INTERN> 78.82946 116.04566 0.00000 35.75836 31.13961 DYNA EXTERN> -163.36493 -481.23343 0.00000 -268.43512 0.00000 DYNA PRESS> 0.00000 -84.87100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99200 OLD TEMPERATURE - 302.1940 NEW TEMPERATURE - 297.3766 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7073084 VELOCITY : -4.28575796E-15 -1.55618355E-14 1.15337512E-03 ANGULAR MOMENTUM : 5.4615297 -48.950758 3.06612820E-11 KINETIC ENERGY : 2.33939721E-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> 541400 1082.80000 -405.72855 245.53185 -651.26039 297.37002 DYNA PROP> 20.32014 -403.57311 252.00462 2.15544 126.88203 DYNA INTERN> 78.82946 116.04566 0.00000 35.75836 31.13961 DYNA EXTERN> -163.36493 -481.23343 0.00000 -268.43512 0.00000 DYNA PRESS> 0.00000 -84.58802 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 -404.93154 250.03966 -654.97119 302.82955 DYNA PROP> 21.82886 -402.72363 257.35114 2.20790 485.17480 DYNA INTERN> 83.06556 114.99689 0.00000 38.67223 33.53699 DYNA EXTERN> -171.25538 -480.86160 0.00000 -273.12589 0.00000 DYNA PRESS> 0.00000 -323.44986 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 -404.78621 246.62666 -651.41287 298.69598 DYNA PROP> 21.72655 -402.70283 253.84006 2.08338 276.02665 DYNA INTERN> 92.26250 108.37554 0.00000 32.72567 38.01960 DYNA EXTERN> -165.29676 -486.24056 0.00000 -271.25885 0.00000 DYNA PRESS> 0.00000 -184.01777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78621 246.62666 -651.41287 298.69598 DYNA PROP> 21.72655 -403.14086 253.84006 1.64535 276.02665 DYNA INTERN> 92.26250 108.37554 0.00000 32.72567 38.01960 DYNA EXTERN> -165.29676 -486.24056 0.00000 -271.25885 0.00000 DYNA PRESS> 0.00000 -184.01777 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 -404.37784 243.73609 -648.11393 295.19514 DYNA PROP> 22.08096 -402.58896 251.29172 1.78888 325.59359 DYNA INTERN> 87.86641 112.96357 0.00000 34.82767 32.52021 DYNA EXTERN> -172.91171 -473.43767 0.00000 -269.94242 0.00000 DYNA PRESS> 0.00000 -217.06239 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 -405.19481 250.69358 -655.88838 303.62153 DYNA PROP> 20.89330 -402.52333 257.57738 2.67148 224.22259 DYNA INTERN> 84.45956 109.15538 0.00000 33.44835 31.22890 DYNA EXTERN> -151.97955 -492.58172 0.00000 -269.61932 0.00000 DYNA PRESS> 0.00000 -149.48173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19481 250.69358 -655.88838 303.62153 DYNA PROP> 20.89330 -401.55624 257.57738 3.63857 224.22259 DYNA INTERN> 84.45956 109.15538 0.00000 33.44835 31.22890 DYNA EXTERN> -151.97955 -492.58172 0.00000 -269.61932 0.00000 DYNA PRESS> 0.00000 -149.48173 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 -404.79499 252.52651 -657.32150 305.84144 DYNA PROP> 21.65368 -402.39647 259.69952 2.39851 286.80755 DYNA INTERN> 71.45723 123.55427 0.00000 29.77753 46.29090 DYNA EXTERN> -172.58443 -481.78167 0.00000 -274.03534 0.00000 DYNA PRESS> 0.00000 -191.20503 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 -405.00090 243.41829 -648.41919 294.81024 DYNA PROP> 21.63978 -402.50496 250.61893 2.49594 141.70184 DYNA INTERN> 84.33190 111.28810 0.00000 36.84182 33.11929 DYNA EXTERN> -166.99273 -473.89988 0.00000 -273.10769 0.00000 DYNA PRESS> 0.00000 -94.46789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.35424 247.95285 -651.30708 300.30216 AVER PROP> 21.51815 -400.98090 255.07189 2.37334 263.20497 AVER INTERN> 82.88221 110.54716 0.00000 35.51224 34.90547 AVER EXTERN> -160.87562 -483.56813 0.00000 -270.71041 0.00000 AVER PRESS> 0.00000 -175.46998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1084.00000 1.99711 8.57921 9.01706 10.39050 FLUC PROP> 0.68458 1.96430 8.35130 0.43990 319.80487 FLUC INTERN> 6.48198 7.00795 0.00000 3.72984 4.34204 FLUC EXTERN> 7.73132 6.46887 0.00000 1.77591 0.00000 FLUC PRESS> 0.00000 213.20325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.67181754E-03 -5.67181754E-03 E AT STEP 0 : -398.14216 -398.14216 CORR. COEFFICIENT : -0.83353354 -0.83353354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.00090 243.41829 -648.41919 294.81024 DYNA PROP> 21.63978 -401.89842 250.61893 3.10248 141.70184 DYNA INTERN> 84.33190 111.28810 0.00000 36.84182 33.11929 DYNA EXTERN> -166.99273 -473.89988 0.00000 -273.10769 0.00000 DYNA PRESS> 0.00000 -94.46789 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 -404.86137 244.62101 -649.48238 296.26689 DYNA PROP> 21.10207 -402.37028 251.58672 2.49109 115.48491 DYNA INTERN> 72.85608 113.65271 0.00000 31.85412 36.84982 DYNA EXTERN> -153.92736 -478.92670 0.00000 -271.84106 0.00000 DYNA PRESS> 0.00000 -76.98994 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 -404.90572 246.38379 -651.28951 298.40183 DYNA PROP> 21.22420 -402.52215 253.61195 2.38356 835.69307 DYNA INTERN> 83.91413 125.69164 0.00000 27.98792 31.33858 DYNA EXTERN> -166.58835 -482.56983 0.00000 -271.06359 0.00000 DYNA PRESS> 0.00000 -557.12871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90572 246.38379 -651.28951 298.40183 DYNA PROP> 21.22420 -403.79775 253.61195 1.10797 835.69307 DYNA INTERN> 83.91413 125.69164 0.00000 27.98792 31.33858 DYNA EXTERN> -166.58835 -482.56983 0.00000 -271.06359 0.00000 DYNA PRESS> 0.00000 -557.12871 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 -404.80780 238.68458 -643.49238 289.07712 DYNA PROP> 21.20867 -402.45317 245.88075 2.35463 540.84669 DYNA INTERN> 84.19668 109.52185 0.00000 40.98568 30.13309 DYNA EXTERN> -161.23009 -477.39482 0.00000 -269.70478 0.00000 DYNA PRESS> 0.00000 -360.56446 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 -404.41954 242.59852 -647.01806 293.81740 DYNA PROP> 22.41829 -402.83420 250.28564 1.58534 275.79255 DYNA INTERN> 91.60425 108.98439 0.00000 37.22964 34.23445 DYNA EXTERN> -159.33868 -486.71519 0.00000 -273.01691 0.00000 DYNA PRESS> 0.00000 -183.86170 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> 542400 1084.80000 -404.41954 242.59852 -647.01806 293.81740 DYNA PROP> 22.41829 -403.15937 250.28564 1.26017 275.79255 DYNA INTERN> 91.60425 108.98439 0.00000 37.22964 34.23445 DYNA EXTERN> -159.33868 -486.71519 0.00000 -273.01691 0.00000 DYNA PRESS> 0.00000 -183.86170 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 -405.06539 251.22916 -656.29456 304.27020 DYNA PROP> 21.07239 -402.70670 258.05798 2.35870 348.65796 DYNA INTERN> 78.21711 106.92471 0.00000 39.07862 35.15410 DYNA EXTERN> -161.86681 -487.42152 0.00000 -266.38076 0.00000 DYNA PRESS> 0.00000 -232.43864 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 -403.96572 228.85738 -632.82310 277.17515 DYNA PROP> 23.18089 -402.61390 236.88466 1.35182 229.53093 DYNA INTERN> 88.94653 113.80697 0.00000 35.55616 40.24874 DYNA EXTERN> -160.29825 -483.92844 0.00000 -267.15481 0.00000 DYNA PRESS> 0.00000 -153.02062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.96572 228.85738 -632.82310 277.17515 DYNA PROP> 23.18089 -401.52428 236.88466 2.44144 229.53093 DYNA INTERN> 88.94653 113.80697 0.00000 35.55616 40.24874 DYNA EXTERN> -160.29825 -483.92844 0.00000 -267.15481 0.00000 DYNA PRESS> 0.00000 -153.02062 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 -404.51030 232.77788 -637.28818 281.92337 DYNA PROP> 22.22702 -402.53751 240.31517 1.97279 68.42513 DYNA INTERN> 86.31501 122.04329 0.00000 34.79865 35.58433 DYNA EXTERN> -161.13992 -488.95312 0.00000 -265.93643 0.00000 DYNA PRESS> 0.00000 -45.61676 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 -403.88916 229.83218 -633.72133 278.35575 DYNA PROP> 22.47971 -402.67742 237.98468 1.21174 -259.08342 DYNA INTERN> 86.22412 113.45121 0.00000 40.82030 42.28517 DYNA EXTERN> -161.24940 -487.67280 0.00000 -267.57992 0.00000 DYNA PRESS> 0.00000 172.72228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.88916 229.83218 -633.72133 278.35575 DYNA PROP> 22.47971 -401.76784 237.98468 2.12132 -259.08342 DYNA INTERN> 86.22412 113.45121 0.00000 40.82030 42.28517 DYNA EXTERN> -161.24940 -487.67280 0.00000 -267.57992 0.00000 DYNA PRESS> 0.00000 172.72228 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 -405.13620 249.16217 -654.29837 301.76680 DYNA PROP> 21.41491 -402.53653 256.19335 2.59967 751.85394 DYNA INTERN> 83.24135 103.74976 0.00000 47.20429 37.75097 DYNA EXTERN> -168.60897 -489.19804 0.00000 -268.43772 0.00000 DYNA PRESS> 0.00000 -501.23596 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 -404.91289 241.38246 -646.29534 292.34459 DYNA PROP> 21.74283 -402.55215 248.56240 2.36074 419.18643 DYNA INTERN> 88.57656 109.15417 0.00000 31.63911 27.90546 DYNA EXTERN> -151.77019 -484.24674 0.00000 -267.55372 0.00000 DYNA PRESS> 0.00000 -279.45762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.92634 246.31697 -651.24331 298.32091 AVER PROP> 21.42598 -402.54582 253.45901 2.38052 259.95423 AVER INTERN> 82.14847 108.34574 0.00000 37.20529 35.54617 AVER EXTERN> -163.17209 -482.13253 0.00000 -269.18434 0.00000 AVER PRESS> 0.00000 -173.30282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1086.00000 0.41680 9.01432 9.28541 10.91747 FLUC PROP> 0.68860 0.10690 8.76865 0.44625 279.69642 FLUC INTERN> 6.48443 6.78720 0.00000 4.34535 3.73207 FLUC EXTERN> 6.87154 6.99132 0.00000 2.42404 0.00000 FLUC PRESS> 0.00000 186.46428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.29388933E-04 -1.29388933E-04 E AT STEP 0 : -402.48106 -402.48106 CORR. COEFFICIENT : -0.34939852 -0.34939852 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.91289 241.38246 -646.29534 292.34459 DYNA PROP> 21.74283 -402.22201 248.56240 2.69087 419.18643 DYNA INTERN> 88.57656 109.15417 0.00000 31.63911 27.90546 DYNA EXTERN> -151.77019 -484.24674 0.00000 -267.55372 0.00000 DYNA PRESS> 0.00000 -279.45762 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 -404.60114 239.79771 -644.39885 290.42526 DYNA PROP> 22.39754 -402.49278 247.37286 2.10836 419.49690 DYNA INTERN> 94.90186 112.95700 0.00000 30.82515 40.69534 DYNA EXTERN> -166.27863 -489.65212 0.00000 -267.84743 0.00000 DYNA PRESS> 0.00000 -279.66460 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 -404.88887 258.79414 -663.68301 313.43234 DYNA PROP> 21.72338 -402.60345 266.16298 2.28543 668.16154 DYNA INTERN> 77.10164 108.33117 0.00000 31.55141 38.96259 DYNA EXTERN> -173.88518 -472.26495 0.00000 -273.47971 0.00000 DYNA PRESS> 0.00000 -445.44103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88887 258.79414 -663.68301 313.43234 DYNA PROP> 21.72338 -400.20520 266.16298 4.68367 668.16154 DYNA INTERN> 77.10164 108.33117 0.00000 31.55141 38.96259 DYNA EXTERN> -173.88518 -472.26495 0.00000 -273.47971 0.00000 DYNA PRESS> 0.00000 -445.44103 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 -404.73509 246.12094 -650.85603 298.08349 DYNA PROP> 21.89820 -402.71152 253.44078 2.02358 70.75966 DYNA INTERN> 85.40107 101.18790 0.00000 34.11269 32.61503 DYNA EXTERN> -151.64123 -486.95065 0.00000 -265.58084 0.00000 DYNA PRESS> 0.00000 -47.17311 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 -404.53803 228.59124 -633.12927 276.85282 DYNA PROP> 21.73445 -402.64087 235.94423 1.89715 -407.44074 DYNA INTERN> 84.79940 111.54865 0.00000 36.71107 43.56080 DYNA EXTERN> -148.27131 -491.11897 0.00000 -270.35891 0.00000 DYNA PRESS> 0.00000 271.62716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53803 228.59124 -633.12927 276.85282 DYNA PROP> 21.73445 -400.53348 235.94423 4.00454 -407.44074 DYNA INTERN> 84.79940 111.54865 0.00000 36.71107 43.56080 DYNA EXTERN> -148.27131 -491.11897 0.00000 -270.35891 0.00000 DYNA PRESS> 0.00000 271.62716 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 -404.36522 231.32976 -635.69498 280.16951 DYNA PROP> 21.52212 -402.72779 238.95223 1.63743 447.69819 DYNA INTERN> 81.94056 123.19165 0.00000 39.03977 38.61307 DYNA EXTERN> -157.91780 -487.55534 0.00000 -273.00689 0.00000 DYNA PRESS> 0.00000 -298.46546 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 -405.27806 237.63400 -642.91206 287.80473 DYNA PROP> 20.69282 -402.62445 244.35272 2.65361 406.05017 DYNA INTERN> 75.95632 117.56576 0.00000 39.05124 34.03105 DYNA EXTERN> -152.92519 -484.15633 0.00000 -272.43490 0.00000 DYNA PRESS> 0.00000 -270.70012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27806 237.63400 -642.91206 287.80473 DYNA PROP> 20.69282 -404.62856 244.35272 0.64950 406.05017 DYNA INTERN> 75.95632 117.56576 0.00000 39.05124 34.03105 DYNA EXTERN> -152.92519 -484.15633 0.00000 -272.43490 0.00000 DYNA PRESS> 0.00000 -270.70012 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 -404.98830 254.13704 -659.12533 307.79199 DYNA PROP> 20.83998 -402.60702 260.95679 2.38127 862.19032 DYNA INTERN> 89.75429 98.07366 0.00000 35.64758 29.11279 DYNA EXTERN> -164.51900 -469.93534 0.00000 -277.25931 0.00000 DYNA PRESS> 0.00000 -574.79355 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 -405.15191 237.03034 -642.18225 287.07363 DYNA PROP> 20.31731 -402.45402 243.64047 2.69788 203.20026 DYNA INTERN> 70.42182 113.31840 0.00000 35.29980 37.94145 DYNA EXTERN> -156.29881 -470.61806 0.00000 -272.24685 0.00000 DYNA PRESS> 0.00000 -135.46684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.15191 237.03034 -642.18225 287.07363 DYNA PROP> 20.31731 -402.98739 243.64047 2.16452 203.20026 DYNA INTERN> 70.42182 113.31840 0.00000 35.29980 37.94145 DYNA EXTERN> -156.29881 -470.61806 0.00000 -272.24685 0.00000 DYNA PRESS> 0.00000 -135.46684 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 -404.76690 237.32992 -642.09682 287.43646 DYNA PROP> 20.90864 -402.58710 244.19017 2.17980 -13.85115 DYNA INTERN> 84.53158 114.35098 0.00000 34.31776 36.29967 DYNA EXTERN> -154.63795 -480.49788 0.00000 -276.46100 0.00000 DYNA PRESS> 0.00000 9.23410 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 -404.44182 235.63480 -640.07662 285.38345 DYNA PROP> 21.67185 -402.70163 242.81382 1.74018 555.20615 DYNA INTERN> 96.51856 100.05056 0.00000 40.57424 39.17411 DYNA EXTERN> -150.11848 -491.51138 0.00000 -274.76422 0.00000 DYNA PRESS> 0.00000 -370.13743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.92950 244.48454 -649.41403 296.10160 AVER PROP> 21.24582 -402.58563 251.52039 2.34386 240.53911 AVER INTERN> 82.06577 108.25465 0.00000 35.57360 34.55035 AVER EXTERN> -157.08214 -481.23063 0.00000 -271.54563 0.00000 AVER PRESS> 0.00000 -160.35941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1088.00000 0.35595 8.33526 8.55925 10.09505 FLUC PROP> 0.63781 0.08671 8.16724 0.37935 269.27651 FLUC INTERN> 6.06289 6.50866 0.00000 4.08460 4.23486 FLUC EXTERN> 6.93551 6.83996 0.00000 3.55711 0.00000 FLUC PRESS> 0.00000 179.51767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63806068E-05 -2.63806068E-05 E AT STEP 0 : -402.57243 -402.57243 CORR. COEFFICIENT : -8.78292551E-02 -8.78292551E-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> 544000 1088.00000 -404.44182 235.63480 -640.07662 285.38345 DYNA PROP> 21.67185 -405.55265 242.81382 -1.11084 555.20615 DYNA INTERN> 96.51856 100.05056 0.00000 40.57424 39.17411 DYNA EXTERN> -150.11848 -491.51138 0.00000 -274.76422 0.00000 DYNA PRESS> 0.00000 -370.13743 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 -405.04266 247.09754 -652.14020 299.26628 DYNA PROP> 20.84152 -402.76824 253.79484 2.27442 325.21419 DYNA INTERN> 84.27169 99.22171 0.00000 38.84952 37.63255 DYNA EXTERN> -152.36538 -483.29749 0.00000 -276.45281 0.00000 DYNA PRESS> 0.00000 -216.80946 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 -404.75202 244.08528 -648.83730 295.61805 DYNA PROP> 21.68922 -402.81774 251.10709 1.93428 20.31568 DYNA INTERN> 80.94699 102.50073 0.00000 42.25793 31.95272 DYNA EXTERN> -154.27997 -476.80782 0.00000 -275.40787 0.00000 DYNA PRESS> 0.00000 -13.54379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.75202 244.08528 -648.83730 295.61805 DYNA PROP> 21.68922 -403.97537 251.10709 0.77665 20.31568 DYNA INTERN> 80.94699 102.50073 0.00000 42.25793 31.95272 DYNA EXTERN> -154.27997 -476.80782 0.00000 -275.40787 0.00000 DYNA PRESS> 0.00000 -13.54379 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 -405.69729 246.50130 -652.19859 298.54416 DYNA PROP> 20.36335 -402.64467 252.80986 3.05262 82.11665 DYNA INTERN> 76.00106 116.24520 0.00000 40.48893 32.31875 DYNA EXTERN> -160.65209 -481.44721 0.00000 -275.15323 0.00000 DYNA PRESS> 0.00000 -54.74443 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 -404.30592 223.06398 -627.36990 270.15861 DYNA PROP> 22.17554 -402.77491 230.72392 1.53101 588.79614 DYNA INTERN> 83.51519 116.42993 0.00000 38.62832 35.15755 DYNA EXTERN> -156.98279 -468.19645 0.00000 -275.92166 0.00000 DYNA PRESS> 0.00000 -392.53076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.30592 223.06398 -627.36990 270.15861 DYNA PROP> 22.17554 -402.05057 230.72392 2.25535 588.79614 DYNA INTERN> 83.51519 116.42993 0.00000 38.62832 35.15755 DYNA EXTERN> -156.98279 -468.19645 0.00000 -275.92166 0.00000 DYNA PRESS> 0.00000 -392.53076 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 -405.03590 241.46842 -646.50432 292.44870 DYNA PROP> 20.56747 -402.63595 248.12591 2.39995 503.77229 DYNA INTERN> 82.58718 104.02285 0.00000 39.18152 38.81008 DYNA EXTERN> -156.98960 -479.84368 0.00000 -274.27266 0.00000 DYNA PRESS> 0.00000 -335.84820 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 -404.83682 246.03985 -650.87667 297.98529 DYNA PROP> 20.72068 -402.53494 252.70684 2.30188 -363.33399 DYNA INTERN> 78.62295 105.83637 0.00000 33.43756 29.84693 DYNA EXTERN> -142.85565 -486.12861 0.00000 -269.63622 0.00000 DYNA PRESS> 0.00000 242.22266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83682 246.03985 -650.87667 297.98529 DYNA PROP> 20.72068 -401.88318 252.70684 2.95364 -363.33399 DYNA INTERN> 78.62295 105.83637 0.00000 33.43756 29.84693 DYNA EXTERN> -142.85565 -486.12861 0.00000 -269.63622 0.00000 DYNA PRESS> 0.00000 242.22266 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 -404.97664 241.43491 -646.41156 292.40812 DYNA PROP> 21.18454 -402.57873 248.18056 2.39791 460.22067 DYNA INTERN> 78.97001 111.33252 0.00000 42.30525 30.59353 DYNA EXTERN> -157.88007 -478.57245 0.00000 -273.16035 0.00000 DYNA PRESS> 0.00000 -306.81378 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 -405.22987 250.15755 -655.38742 302.97233 DYNA PROP> 20.00578 -402.62301 256.62408 2.60686 -138.05690 DYNA INTERN> 70.37918 109.60795 0.00000 38.82111 34.46522 DYNA EXTERN> -151.18739 -481.78865 0.00000 -275.68483 0.00000 DYNA PRESS> 0.00000 92.03793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22987 250.15755 -655.38742 302.97233 DYNA PROP> 20.00578 -405.86072 256.62408 -0.63085 -138.05690 DYNA INTERN> 70.37918 109.60795 0.00000 38.82111 34.46522 DYNA EXTERN> -151.18739 -481.78865 0.00000 -275.68483 0.00000 DYNA PRESS> 0.00000 92.03793 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 -405.00921 242.35594 -647.36515 293.52360 DYNA PROP> 20.30476 -402.73641 249.22850 2.27280 433.63650 DYNA INTERN> 79.47232 113.74097 0.00000 40.06780 31.08728 DYNA EXTERN> -162.59894 -469.35750 0.00000 -279.77708 0.00000 DYNA PRESS> 0.00000 -289.09100 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 -404.97795 232.74342 -637.72137 281.88163 DYNA PROP> 21.26822 -402.91925 239.92110 2.05870 104.18662 DYNA INTERN> 77.05383 110.28884 0.00000 41.40968 35.96042 DYNA EXTERN> -152.66264 -469.59746 0.00000 -280.17404 0.00000 DYNA PRESS> 0.00000 -69.45775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.95013 243.79074 -648.74087 295.26133 AVER PROP> 20.95380 -402.67578 250.61015 2.27434 253.54528 AVER INTERN> 80.05518 105.63283 0.00000 37.77852 37.08822 AVER EXTERN> -155.55276 -478.30733 0.00000 -275.43554 0.00000 AVER PRESS> 0.00000 -169.03019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1090.00000 0.39093 8.53590 8.79819 10.33806 FLUC PROP> 0.66125 0.10131 8.28132 0.41359 274.85898 FLUC INTERN> 6.27494 6.30201 0.00000 3.56021 4.61382 FLUC EXTERN> 6.59358 6.11403 0.00000 2.57790 0.00000 FLUC PRESS> 0.00000 183.23932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.10879899E-05 6.10879899E-05 E AT STEP 0 : -402.70636 -402.70636 CORR. COEFFICIENT : 0.17407160 0.17407160 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97795 232.74342 -637.72137 281.88163 DYNA PROP> 21.26822 -403.01412 239.92110 1.96383 104.18662 DYNA INTERN> 77.05383 110.28884 0.00000 41.40968 35.96042 DYNA EXTERN> -152.66264 -469.59746 0.00000 -280.17404 0.00000 DYNA PRESS> 0.00000 -69.45775 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 -405.17842 242.19925 -647.37767 293.33383 DYNA PROP> 21.01347 -402.80693 249.30502 2.37149 694.17138 DYNA INTERN> 87.53582 112.70130 0.00000 26.23006 30.10904 DYNA EXTERN> -156.64497 -469.59996 0.00000 -277.70895 0.00000 DYNA PRESS> 0.00000 -462.78092 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 -404.69896 250.52033 -655.21929 303.41171 DYNA PROP> 21.86564 -402.70762 258.04076 1.99133 709.36400 DYNA INTERN> 84.62833 112.07041 0.00000 28.08312 35.87200 DYNA EXTERN> -151.05987 -490.40917 0.00000 -274.40411 0.00000 DYNA PRESS> 0.00000 -472.90934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69896 250.52033 -655.21929 303.41171 DYNA PROP> 21.86564 -403.43808 258.04076 1.26088 709.36400 DYNA INTERN> 84.62833 112.07041 0.00000 28.08312 35.87200 DYNA EXTERN> -151.05987 -490.40917 0.00000 -274.40411 0.00000 DYNA PRESS> 0.00000 -472.90934 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 -405.85726 251.07668 -656.93394 304.08552 DYNA PROP> 20.15623 -402.63821 257.69302 3.21905 539.81092 DYNA INTERN> 82.07271 107.54298 0.00000 37.42395 37.02763 DYNA EXTERN> -169.49860 -473.06354 0.00000 -278.43907 0.00000 DYNA PRESS> 0.00000 -359.87394 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 -405.45408 240.46028 -645.91436 291.22772 DYNA PROP> 21.39056 -402.68551 247.40889 2.76857 414.19722 DYNA INTERN> 81.28554 114.29373 0.00000 34.09485 38.35466 DYNA EXTERN> -158.02112 -479.08283 0.00000 -276.83919 0.00000 DYNA PRESS> 0.00000 -276.13148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.45408 240.46028 -645.91436 291.22772 DYNA PROP> 21.39056 -403.92467 247.40889 1.52941 414.19722 DYNA INTERN> 81.28554 114.29373 0.00000 34.09485 38.35466 DYNA EXTERN> -158.02112 -479.08283 0.00000 -276.83919 0.00000 DYNA PRESS> 0.00000 -276.13148 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 -405.10554 235.38891 -640.49445 285.08565 DYNA PROP> 21.53068 -402.71749 242.70918 2.38805 -81.60929 DYNA INTERN> 78.99245 113.76474 0.00000 42.66067 35.82648 DYNA EXTERN> -152.47150 -483.44375 0.00000 -275.82353 0.00000 DYNA PRESS> 0.00000 54.40619 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 -405.63261 254.24036 -659.87297 307.91714 DYNA PROP> 20.35476 -402.60375 261.03395 3.02886 446.47693 DYNA INTERN> 79.58624 103.30461 0.00000 39.01467 36.27407 DYNA EXTERN> -158.06527 -482.38333 0.00000 -277.60396 0.00000 DYNA PRESS> 0.00000 -297.65129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.63261 254.24036 -659.87297 307.91714 DYNA PROP> 20.35476 -401.76174 261.03395 3.87087 446.47693 DYNA INTERN> 79.58624 103.30461 0.00000 39.01467 36.27407 DYNA EXTERN> -158.06527 -482.38333 0.00000 -277.60396 0.00000 DYNA PRESS> 0.00000 -297.65129 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 -404.84755 226.49646 -631.34401 274.31578 DYNA PROP> 22.42630 -402.51215 234.15331 2.33540 605.64669 DYNA INTERN> 81.78016 110.85813 0.00000 42.07190 38.24678 DYNA EXTERN> -154.39907 -475.61889 0.00000 -274.28302 0.00000 DYNA PRESS> 0.00000 -403.76446 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 -405.61375 246.35242 -651.96617 298.36385 DYNA PROP> 21.31688 -402.44012 253.27384 3.17363 316.58308 DYNA INTERN> 79.55834 112.80002 0.00000 33.36228 36.48939 DYNA EXTERN> -162.63106 -476.55395 0.00000 -274.99117 0.00000 DYNA PRESS> 0.00000 -211.05539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.61375 246.35242 -651.96617 298.36385 DYNA PROP> 21.31688 -404.28120 253.27384 1.33255 316.58308 DYNA INTERN> 79.55834 112.80002 0.00000 33.36228 36.48939 DYNA EXTERN> -162.63106 -476.55395 0.00000 -274.99117 0.00000 DYNA PRESS> 0.00000 -211.05539 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 -404.56366 240.35951 -644.92317 291.10567 DYNA PROP> 23.09285 -402.60550 248.53629 1.95816 291.55013 DYNA INTERN> 92.90661 112.44893 0.00000 31.96678 28.77888 DYNA EXTERN> -164.76240 -474.49782 0.00000 -271.76414 0.00000 DYNA PRESS> 0.00000 -194.36676 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 -405.55514 250.76971 -656.32486 303.71374 DYNA PROP> 21.05824 -402.42504 257.78703 3.13011 484.38097 DYNA INTERN> 81.19042 104.59356 0.00000 31.66876 35.35106 DYNA EXTERN> -161.71659 -473.27920 0.00000 -274.13287 0.00000 DYNA PRESS> 0.00000 -322.92065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.06152 245.93305 -650.99457 297.85593 AVER PROP> 21.53187 -402.61606 253.26824 2.44546 250.61117 AVER INTERN> 83.12096 107.16953 0.00000 35.65769 35.44478 AVER EXTERN> -157.51391 -480.03423 0.00000 -274.83938 0.00000 AVER PRESS> 0.00000 -167.07411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1092.00000 0.37966 8.26561 8.51376 10.01070 FLUC PROP> 0.67297 0.10171 8.03753 0.41188 264.23748 FLUC INTERN> 6.08016 6.84232 0.00000 4.51925 4.08736 FLUC EXTERN> 6.53722 7.38702 0.00000 2.39771 0.00000 FLUC PRESS> 0.00000 176.15832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24901429E-04 2.24901429E-04 E AT STEP 0 : -402.72862 -402.72862 CORR. COEFFICIENT : 0.63831963 0.63831963 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55514 250.76971 -656.32486 303.71374 DYNA PROP> 21.05824 -403.19472 257.78703 2.36043 484.38097 DYNA INTERN> 81.19042 104.59356 0.00000 31.66876 35.35106 DYNA EXTERN> -161.71659 -473.27920 0.00000 -274.13287 0.00000 DYNA PRESS> 0.00000 -322.92065 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 -404.87764 243.36254 -648.24018 294.74272 DYNA PROP> 21.46275 -402.60967 251.04378 2.26797 403.12967 DYNA INTERN> 85.44093 106.53485 0.00000 35.56054 39.20787 DYNA EXTERN> -161.42506 -482.69155 0.00000 -270.86777 0.00000 DYNA PRESS> 0.00000 -268.75311 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 -405.14363 233.30129 -638.44493 282.55728 DYNA PROP> 21.60849 -402.55689 240.70132 2.58675 118.67464 DYNA INTERN> 81.42297 118.75063 0.00000 45.51455 33.33811 DYNA EXTERN> -162.02041 -482.19969 0.00000 -273.25108 0.00000 DYNA PRESS> 0.00000 -79.11642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14363 233.30129 -638.44493 282.55728 DYNA PROP> 21.60849 -399.96743 240.70132 5.17621 118.67464 DYNA INTERN> 81.42297 118.75063 0.00000 45.51455 33.33811 DYNA EXTERN> -162.02041 -482.19969 0.00000 -273.25108 0.00000 DYNA PRESS> 0.00000 -79.11642 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 -405.11145 235.66633 -640.77778 285.42165 DYNA PROP> 22.10525 -402.52465 243.27918 2.58680 267.52245 DYNA INTERN> 80.88572 109.94828 0.00000 37.65769 36.20459 DYNA EXTERN> -138.34453 -493.91882 0.00000 -273.21070 0.00000 DYNA PRESS> 0.00000 -178.34830 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 -405.22266 243.64623 -648.86888 295.08630 DYNA PROP> 21.80390 -402.52722 251.18177 2.69543 203.15439 DYNA INTERN> 78.62231 109.46528 0.00000 31.38748 34.05338 DYNA EXTERN> -148.68305 -481.80300 0.00000 -271.91129 0.00000 DYNA PRESS> 0.00000 -135.43626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22266 243.64623 -648.86888 295.08630 DYNA PROP> 21.80390 -400.55668 251.18177 4.66598 203.15439 DYNA INTERN> 78.62231 109.46528 0.00000 31.38748 34.05338 DYNA EXTERN> -148.68305 -481.80300 0.00000 -271.91129 0.00000 DYNA PRESS> 0.00000 -135.43626 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 -404.96600 232.39749 -637.36349 281.46267 DYNA PROP> 22.17689 -402.58241 239.95113 2.38359 510.21344 DYNA INTERN> 91.31199 108.16124 0.00000 41.68518 30.39741 DYNA EXTERN> -157.57088 -477.98021 0.00000 -273.36822 0.00000 DYNA PRESS> 0.00000 -340.14229 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 -405.24430 236.01859 -641.26289 285.84827 DYNA PROP> 21.11692 -402.57778 243.14497 2.66653 210.16089 DYNA INTERN> 82.85742 104.30245 0.00000 35.82728 37.86329 DYNA EXTERN> -146.54123 -480.01576 0.00000 -275.55634 0.00000 DYNA PRESS> 0.00000 -140.10726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24430 236.01859 -641.26289 285.84827 DYNA PROP> 21.11692 -401.92700 243.14497 3.31730 210.16089 DYNA INTERN> 82.85742 104.30245 0.00000 35.82728 37.86329 DYNA EXTERN> -146.54123 -480.01576 0.00000 -275.55634 0.00000 DYNA PRESS> 0.00000 -140.10726 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 -404.84254 252.39246 -657.23500 305.67909 DYNA PROP> 21.88803 -402.55951 259.75270 2.28303 618.04190 DYNA INTERN> 86.34671 91.83556 0.00000 40.03403 35.36295 DYNA EXTERN> -160.24617 -474.75246 0.00000 -275.81561 0.00000 DYNA PRESS> 0.00000 -412.02793 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 -405.50131 254.10725 -659.60856 307.75592 DYNA PROP> 20.99486 -402.55854 260.92060 2.94277 2.53868 DYNA INTERN> 84.20868 98.43741 0.00000 37.99427 34.88129 DYNA EXTERN> -160.07103 -480.60031 0.00000 -274.45886 0.00000 DYNA PRESS> 0.00000 -1.69245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.50131 254.10725 -659.60856 307.75592 DYNA PROP> 20.99486 -403.59109 260.92060 1.91022 2.53868 DYNA INTERN> 84.20868 98.43741 0.00000 37.99427 34.88129 DYNA EXTERN> -160.07103 -480.60031 0.00000 -274.45886 0.00000 DYNA PRESS> 0.00000 -1.69245 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 -405.20451 248.90324 -654.10775 301.45321 DYNA PROP> 21.30327 -402.51327 255.97408 2.69124 372.77923 DYNA INTERN> 84.03908 105.69381 0.00000 23.96364 40.04639 DYNA EXTERN> -158.14047 -477.14122 0.00000 -272.56897 0.00000 DYNA PRESS> 0.00000 -248.51949 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 -405.15863 232.10528 -637.26391 281.10876 DYNA PROP> 20.68565 -402.40388 239.12884 2.75475 530.72528 DYNA INTERN> 79.67345 122.34288 0.00000 24.64577 43.98628 DYNA EXTERN> -156.50150 -478.90272 0.00000 -272.50806 0.00000 DYNA PRESS> 0.00000 -353.81685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.03951 242.68452 -647.72403 293.92155 AVER PROP> 21.77119 -402.55505 250.13697 2.48447 257.65998 AVER INTERN> 83.52142 107.36098 0.00000 35.94491 35.59555 AVER EXTERN> -158.80255 -477.88789 0.00000 -273.45645 0.00000 AVER PRESS> 0.00000 -171.77332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1094.00000 0.40228 8.70972 8.96086 10.54858 FLUC PROP> 0.66576 0.07784 8.43919 0.43307 242.13105 FLUC INTERN> 6.30385 7.11038 0.00000 4.38201 4.04510 FLUC EXTERN> 6.44373 5.50467 0.00000 1.70784 0.00000 FLUC PRESS> 0.00000 161.42070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.50728863E-05 9.50728863E-05 E AT STEP 0 : -402.60263 -402.60263 CORR. COEFFICIENT : 0.35256898 0.35256898 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.15863 232.10528 -637.26391 281.10876 DYNA PROP> 20.68565 -401.44384 239.12884 3.71480 530.72528 DYNA INTERN> 79.67345 122.34288 0.00000 24.64577 43.98628 DYNA EXTERN> -156.50150 -478.90272 0.00000 -272.50806 0.00000 DYNA PRESS> 0.00000 -353.81685 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 -405.10878 245.86177 -650.97055 297.76961 DYNA PROP> 20.46486 -402.45665 252.90108 2.65213 126.89553 DYNA INTERN> 69.97510 117.05504 0.00000 30.05824 28.85005 DYNA EXTERN> -150.64499 -474.13667 0.00000 -272.12732 0.00000 DYNA PRESS> 0.00000 -84.59702 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 -405.32809 247.75627 -653.08436 300.06409 DYNA PROP> 21.02830 -402.44958 254.66815 2.87851 367.33934 DYNA INTERN> 83.74237 101.54363 0.00000 33.93863 32.51060 DYNA EXTERN> -162.53610 -471.07762 0.00000 -271.20588 0.00000 DYNA PRESS> 0.00000 -244.89289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32809 247.75627 -653.08436 300.06409 DYNA PROP> 21.02830 -402.38245 254.66815 2.94564 367.33934 DYNA INTERN> 83.74237 101.54363 0.00000 33.93863 32.51060 DYNA EXTERN> -162.53610 -471.07762 0.00000 -271.20588 0.00000 DYNA PRESS> 0.00000 -244.89289 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 -404.99950 240.92956 -645.92907 291.79608 DYNA PROP> 21.84100 -402.54805 248.16629 2.45145 361.00784 DYNA INTERN> 88.28440 102.50505 0.00000 26.21076 33.26652 DYNA EXTERN> -156.61945 -464.12024 0.00000 -275.45612 0.00000 DYNA PRESS> 0.00000 -240.67189 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 -405.03910 232.73653 -637.77564 281.87329 DYNA PROP> 21.49341 -402.66943 239.92355 2.36967 407.54666 DYNA INTERN> 79.42927 110.82950 0.00000 40.16001 40.72763 DYNA EXTERN> -156.94219 -474.16694 0.00000 -277.81291 0.00000 DYNA PRESS> 0.00000 -271.69777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03910 232.73653 -637.77564 281.87329 DYNA PROP> 21.49341 -402.53544 239.92355 2.50366 407.54666 DYNA INTERN> 79.42927 110.82950 0.00000 40.16001 40.72763 DYNA EXTERN> -156.94219 -474.16694 0.00000 -277.81291 0.00000 DYNA PRESS> 0.00000 -271.69777 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 -404.72624 256.93196 -661.65820 311.17700 DYNA PROP> 21.03810 -402.44452 264.21176 2.28172 266.47216 DYNA INTERN> 75.42417 106.68528 0.00000 33.08767 40.37449 DYNA EXTERN> -166.38349 -477.51750 0.00000 -273.32883 0.00000 DYNA PRESS> 0.00000 -177.64811 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 -404.46389 234.73491 -639.19880 284.29357 DYNA PROP> 21.52815 -402.53799 241.97458 1.92590 16.20593 DYNA INTERN> 88.67383 103.29208 0.00000 37.63907 30.20659 DYNA EXTERN> -151.76004 -477.47965 0.00000 -269.77067 0.00000 DYNA PRESS> 0.00000 -10.80395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46389 234.73491 -639.19880 284.29357 DYNA PROP> 21.52815 -402.42073 241.97458 2.04316 16.20593 DYNA INTERN> 88.67383 103.29208 0.00000 37.63907 30.20659 DYNA EXTERN> -151.76004 -477.47965 0.00000 -269.77067 0.00000 DYNA PRESS> 0.00000 -10.80395 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 -404.97147 240.66064 -645.63211 291.47038 DYNA PROP> 20.79371 -402.40238 247.39859 2.56909 748.86048 DYNA INTERN> 85.60123 108.18542 0.00000 39.55234 31.90167 DYNA EXTERN> -172.09825 -463.18628 0.00000 -275.58823 0.00000 DYNA PRESS> 0.00000 -499.24032 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 -404.73943 244.99188 -649.73130 296.71605 DYNA PROP> 20.44061 -402.29694 251.80335 2.44249 58.52404 DYNA INTERN> 70.40853 115.17337 0.00000 34.78415 38.36521 DYNA EXTERN> -164.01814 -474.43505 0.00000 -270.00936 0.00000 DYNA PRESS> 0.00000 -39.01603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73943 244.99188 -649.73130 296.71605 DYNA PROP> 20.44061 -402.02692 251.80335 2.71251 58.52404 DYNA INTERN> 70.40853 115.17337 0.00000 34.78415 38.36521 DYNA EXTERN> -164.01814 -474.43505 0.00000 -270.00936 0.00000 DYNA PRESS> 0.00000 -39.01603 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 -405.08223 269.39387 -674.47609 326.26994 DYNA PROP> 20.31539 -402.36774 275.83388 2.71449 468.06080 DYNA INTERN> 72.17639 101.63130 0.00000 35.69334 29.98487 DYNA EXTERN> -154.38216 -489.65539 0.00000 -269.92444 0.00000 DYNA PRESS> 0.00000 -312.04054 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 -404.85962 249.92531 -654.78494 302.69107 DYNA PROP> 20.51785 -402.56160 256.86608 2.29803 728.05890 DYNA INTERN> 75.29368 119.21202 0.00000 28.74855 30.63438 DYNA EXTERN> -164.60057 -469.55768 0.00000 -274.51531 0.00000 DYNA PRESS> 0.00000 -485.37260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.83891 243.84434 -648.68325 295.32624 AVER PROP> 21.18609 -402.46975 250.95329 2.36917 253.92301 AVER INTERN> 80.87712 108.22370 0.00000 32.64936 35.60406 AVER EXTERN> -158.45866 -475.20481 0.00000 -272.37402 0.00000 AVER PRESS> 0.00000 -169.28201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1096.00000 0.34029 8.80402 8.98820 10.66278 FLUC PROP> 0.61867 0.10750 8.57328 0.34505 250.03761 FLUC INTERN> 6.39426 7.04465 0.00000 3.89336 3.99451 FLUC EXTERN> 6.98163 6.01656 0.00000 3.02011 0.00000 FLUC PRESS> 0.00000 166.69174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.70091706E-05 7.70091706E-05 E AT STEP 0 : -402.50829 -402.50829 CORR. COEFFICIENT : 0.20679741 0.20679741 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.85962 249.92531 -654.78494 302.69107 DYNA PROP> 20.51785 -402.40797 256.86608 2.45165 728.05890 DYNA INTERN> 75.29368 119.21202 0.00000 28.74855 30.63438 DYNA EXTERN> -164.60057 -469.55768 0.00000 -274.51531 0.00000 DYNA PRESS> 0.00000 -485.37260 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 -405.02494 236.48622 -641.51115 286.41463 DYNA PROP> 20.66764 -402.49021 243.32733 2.53472 -13.62871 DYNA INTERN> 78.22495 113.68756 0.00000 30.07756 35.33178 DYNA EXTERN> -152.91538 -471.94742 0.00000 -273.97020 0.00000 DYNA PRESS> 0.00000 9.08581 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 -404.62571 241.06277 -645.68847 291.95741 DYNA PROP> 21.55413 -402.37828 248.13816 2.24743 126.89677 DYNA INTERN> 87.97830 102.05815 0.00000 38.97715 37.45293 DYNA EXTERN> -162.35815 -478.82837 0.00000 -270.96849 0.00000 DYNA PRESS> 0.00000 -84.59785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.62571 241.06277 -645.68847 291.95741 DYNA PROP> 21.55413 -398.73639 248.13816 5.88932 126.89677 DYNA INTERN> 87.97830 102.05815 0.00000 38.97715 37.45293 DYNA EXTERN> -162.35815 -478.82837 0.00000 -270.96849 0.00000 DYNA PRESS> 0.00000 -84.59785 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 -404.97588 257.98581 -662.96169 312.45335 DYNA PROP> 20.54305 -402.27924 264.58982 2.69664 126.35744 DYNA INTERN> 71.78369 105.68349 0.00000 29.03615 37.50799 DYNA EXTERN> -153.96893 -484.95006 0.00000 -268.05402 0.00000 DYNA PRESS> 0.00000 -84.23829 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 -404.48779 233.51449 -638.00228 282.81549 DYNA PROP> 21.02864 -402.48271 240.71601 2.00508 403.99198 DYNA INTERN> 83.85419 110.48983 0.00000 50.08063 24.50925 DYNA EXTERN> -157.87144 -479.94390 0.00000 -269.12083 0.00000 DYNA PRESS> 0.00000 -269.32799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.48779 233.51449 -638.00228 282.81549 DYNA PROP> 21.02864 -400.60740 240.71601 3.88039 403.99198 DYNA INTERN> 83.85419 110.48983 0.00000 50.08063 24.50925 DYNA EXTERN> -157.87144 -479.94390 0.00000 -269.12083 0.00000 DYNA PRESS> 0.00000 -269.32799 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 -405.04584 246.16640 -651.21224 298.13855 DYNA PROP> 20.99489 -402.51614 252.94563 2.52970 445.99263 DYNA INTERN> 77.14074 106.63417 0.00000 43.73462 32.22007 DYNA EXTERN> -169.60543 -467.05990 0.00000 -274.27650 0.00000 DYNA PRESS> 0.00000 -297.32842 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 -405.08668 240.93226 -646.01894 291.79934 DYNA PROP> 20.27652 -402.59574 247.63984 2.49094 123.55672 DYNA INTERN> 77.03307 114.89560 0.00000 46.73543 33.32798 DYNA EXTERN> -170.38294 -474.03656 0.00000 -273.59153 0.00000 DYNA PRESS> 0.00000 -82.37115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08668 240.93226 -646.01894 291.79934 DYNA PROP> 20.27652 -401.26418 247.63984 3.82250 123.55672 DYNA INTERN> 77.03307 114.89560 0.00000 46.73543 33.32798 DYNA EXTERN> -170.38294 -474.03656 0.00000 -273.59153 0.00000 DYNA PRESS> 0.00000 -82.37115 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 -404.76654 252.64416 -657.41070 305.98393 DYNA PROP> 20.32543 -402.46599 259.55116 2.30055 -229.96796 DYNA INTERN> 76.44441 105.68721 0.00000 32.08595 37.51791 DYNA EXTERN> -155.02415 -482.38163 0.00000 -271.74039 0.00000 DYNA PRESS> 0.00000 153.31197 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 -404.12000 239.16913 -643.28912 289.66397 DYNA PROP> 21.61545 -402.43409 246.92802 1.68591 487.59006 DYNA INTERN> 92.34954 118.12686 0.00000 28.17613 33.33495 DYNA EXTERN> -151.81614 -495.05535 0.00000 -268.40511 0.00000 DYNA PRESS> 0.00000 -325.06004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.12000 239.16913 -643.28912 289.66397 DYNA PROP> 21.61545 -400.10140 246.92802 4.01859 487.59006 DYNA INTERN> 92.34954 118.12686 0.00000 28.17613 33.33495 DYNA EXTERN> -151.81614 -495.05535 0.00000 -268.40511 0.00000 DYNA PRESS> 0.00000 -325.06004 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 -404.92964 239.34898 -644.27862 289.88180 DYNA PROP> 20.52585 -402.19410 246.20356 2.73554 431.13630 DYNA INTERN> 73.01861 123.70306 0.00000 33.52685 33.97009 DYNA EXTERN> -161.99594 -476.87488 0.00000 -269.62641 0.00000 DYNA PRESS> 0.00000 -287.42420 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 -404.53973 258.75165 -663.29137 313.38087 DYNA PROP> 20.80975 -402.36893 265.96538 2.17080 -185.63835 DYNA INTERN> 72.06523 107.94675 0.00000 28.65608 35.82634 DYNA EXTERN> -160.05207 -480.95970 0.00000 -266.77399 0.00000 DYNA PRESS> 0.00000 123.75890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.76885 242.70969 -647.47854 293.95203 AVER PROP> 20.84581 -402.44336 249.68561 2.32549 233.09515 AVER INTERN> 79.43522 109.04279 0.00000 37.22101 35.43344 AVER EXTERN> -159.36143 -478.37294 0.00000 -270.87662 0.00000 AVER PRESS> 0.00000 -155.39677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1098.00000 0.37833 8.55290 8.78813 10.35864 FLUC PROP> 0.58065 0.10529 8.32790 0.40220 280.83576 FLUC INTERN> 6.13590 7.75511 0.00000 5.62608 4.10978 FLUC EXTERN> 7.51229 6.85714 0.00000 2.15920 0.00000 FLUC PRESS> 0.00000 187.22384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28986833E-04 1.28986833E-04 E AT STEP 0 : -402.50792 -402.50792 CORR. COEFFICIENT : 0.35363081 0.35363081 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53973 258.75165 -663.29137 313.38087 DYNA PROP> 20.80975 -400.86454 265.96538 3.67518 -185.63835 DYNA INTERN> 72.06523 107.94675 0.00000 28.65608 35.82634 DYNA EXTERN> -160.05207 -480.95970 0.00000 -266.77399 0.00000 DYNA PRESS> 0.00000 123.75890 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 -404.60585 237.93131 -642.53716 288.16481 DYNA PROP> 20.87500 -402.32839 244.80325 2.27746 404.62249 DYNA INTERN> 81.88915 114.74860 0.00000 35.19668 39.16941 DYNA EXTERN> -178.29735 -466.84639 0.00000 -268.39726 0.00000 DYNA PRESS> 0.00000 -269.74832 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 -404.51094 243.51750 -648.02844 294.93040 DYNA PROP> 21.34427 -402.54023 250.64411 1.97071 409.61713 DYNA INTERN> 78.73821 110.64205 0.00000 37.71825 35.01050 DYNA EXTERN> -163.17921 -476.61252 0.00000 -270.34572 0.00000 DYNA PRESS> 0.00000 -273.07809 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> 549200 1098.40000 -404.51094 243.51750 -648.02844 294.93040 DYNA PROP> 21.34427 -401.01054 250.64411 3.50040 409.61713 DYNA INTERN> 78.73821 110.64205 0.00000 37.71825 35.01050 DYNA EXTERN> -163.17921 -476.61252 0.00000 -270.34572 0.00000 DYNA PRESS> 0.00000 -273.07809 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 -405.01188 251.55270 -656.56458 304.66204 DYNA PROP> 20.62385 -402.38744 258.34955 2.62444 14.04530 DYNA INTERN> 77.04364 107.19539 0.00000 36.49028 36.58460 DYNA EXTERN> -163.36283 -479.55803 0.00000 -270.95763 0.00000 DYNA PRESS> 0.00000 -9.36353 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 -405.02753 250.37915 -655.40668 303.24072 DYNA PROP> 20.89937 -402.41590 257.08911 2.61163 594.22895 DYNA INTERN> 90.24467 99.26944 0.00000 38.20762 29.64266 DYNA EXTERN> -156.46601 -486.71792 0.00000 -269.58713 0.00000 DYNA PRESS> 0.00000 -396.15263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.02753 250.37915 -655.40668 303.24072 DYNA PROP> 20.89937 -403.54447 257.08911 1.48306 594.22895 DYNA INTERN> 90.24467 99.26944 0.00000 38.20762 29.64266 DYNA EXTERN> -156.46601 -486.71792 0.00000 -269.58713 0.00000 DYNA PRESS> 0.00000 -396.15263 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 -404.81706 242.44043 -647.25749 293.62593 DYNA PROP> 20.93554 -402.38573 249.33271 2.43133 -131.80069 DYNA INTERN> 70.04355 117.02620 0.00000 34.20161 38.15768 DYNA EXTERN> -155.80283 -482.34079 0.00000 -268.54291 0.00000 DYNA PRESS> 0.00000 87.86713 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 -404.72906 245.97866 -650.70771 297.91117 DYNA PROP> 21.48514 -402.40557 253.10968 2.32349 645.79434 DYNA INTERN> 93.05678 96.83409 0.00000 32.98350 35.55248 DYNA EXTERN> -161.14424 -480.69432 0.00000 -267.29600 0.00000 DYNA PRESS> 0.00000 -430.52956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72906 245.97866 -650.70771 297.91117 DYNA PROP> 21.48514 -403.32652 253.10968 1.40253 645.79434 DYNA INTERN> 93.05678 96.83409 0.00000 32.98350 35.55248 DYNA EXTERN> -161.14424 -480.69432 0.00000 -267.29600 0.00000 DYNA PRESS> 0.00000 -430.52956 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 -404.71230 251.47895 -656.19124 304.57271 DYNA PROP> 21.31445 -402.33769 258.49504 2.37460 336.60495 DYNA INTERN> 86.85984 98.62908 0.00000 40.94841 31.59230 DYNA EXTERN> -164.79010 -481.45537 0.00000 -267.97540 0.00000 DYNA PRESS> 0.00000 -224.40330 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 -404.48974 246.63170 -651.12144 298.70209 DYNA PROP> 21.85455 -402.44700 253.80805 2.04274 -41.10709 DYNA INTERN> 82.52274 106.23347 0.00000 25.51318 38.59456 DYNA EXTERN> -154.28528 -480.63500 0.00000 -269.06511 0.00000 DYNA PRESS> 0.00000 27.40473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.48974 246.63170 -651.12144 298.70209 DYNA PROP> 21.85455 -401.70270 253.80805 2.78703 -41.10709 DYNA INTERN> 82.52274 106.23347 0.00000 25.51318 38.59456 DYNA EXTERN> -154.28528 -480.63500 0.00000 -269.06511 0.00000 DYNA PRESS> 0.00000 27.40473 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 -404.42796 248.36946 -652.79743 300.80674 DYNA PROP> 21.05826 -402.41732 255.40325 2.01065 969.44637 DYNA INTERN> 83.54541 106.05063 0.00000 35.63500 40.55715 DYNA EXTERN> -167.92487 -478.82023 0.00000 -271.84052 0.00000 DYNA PRESS> 0.00000 -646.29758 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 -405.11765 244.31991 -649.43756 295.90222 DYNA PROP> 20.30842 -402.28148 250.78239 2.83617 367.08651 DYNA INTERN> 79.02016 104.61696 0.00000 35.25772 44.07910 DYNA EXTERN> -161.29232 -482.22151 0.00000 -268.89768 0.00000 DYNA PRESS> 0.00000 -244.72434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.70681 246.89992 -651.60673 299.02694 AVER PROP> 20.98654 -402.39673 253.83357 2.31008 252.43688 AVER INTERN> 81.35142 109.25029 0.00000 33.95309 34.44088 AVER EXTERN> -161.34306 -480.24961 0.00000 -269.00974 0.00000 AVER PRESS> 0.00000 -168.29125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1100.00000 0.33836 8.05040 8.26114 9.75005 FLUC PROP> 0.58018 0.06422 7.84596 0.36382 258.12798 FLUC INTERN> 6.10779 6.87081 0.00000 3.87988 3.88496 FLUC EXTERN> 6.74552 6.67498 0.00000 1.91587 0.00000 FLUC PRESS> 0.00000 172.08532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.37096278E-05 7.37096278E-05 E AT STEP 0 : -402.43362 -402.43362 CORR. COEFFICIENT : 0.33133347 0.33133347 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.11765 244.31991 -649.43756 295.90222 DYNA PROP> 20.30842 -406.43978 250.78239 -1.32213 367.08651 DYNA INTERN> 79.02016 104.61696 0.00000 35.25772 44.07910 DYNA EXTERN> -161.29232 -482.22151 0.00000 -268.89768 0.00000 DYNA PRESS> 0.00000 -244.72434 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 -404.78457 243.93330 -648.71786 295.43398 DYNA PROP> 20.96978 -402.39531 250.79261 2.38926 -246.22431 DYNA INTERN> 75.45983 107.78881 0.00000 37.11520 38.69399 DYNA EXTERN> -159.66543 -478.78949 0.00000 -269.32078 0.00000 DYNA PRESS> 0.00000 164.14954 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 -405.10156 251.46892 -656.57048 304.56057 DYNA PROP> 20.92082 -402.49480 258.23243 2.60675 291.20225 DYNA INTERN> 78.11796 99.00247 0.00000 35.75551 34.78212 DYNA EXTERN> -156.91967 -477.09911 0.00000 -270.20976 0.00000 DYNA PRESS> 0.00000 -194.13483 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> 550200 1100.40000 -405.10156 251.46892 -656.57048 304.56057 DYNA PROP> 20.92082 -404.43402 258.23243 0.66753 291.20225 DYNA INTERN> 78.11796 99.00247 0.00000 35.75551 34.78212 DYNA EXTERN> -156.91967 -477.09911 0.00000 -270.20976 0.00000 DYNA PRESS> 0.00000 -194.13483 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 -404.07602 220.71506 -624.79108 267.31377 DYNA PROP> 22.26503 -402.53156 228.18728 1.54446 -152.47851 DYNA INTERN> 94.88800 99.09590 0.00000 36.50123 35.56906 DYNA EXTERN> -150.60163 -465.94321 0.00000 -274.30042 0.00000 DYNA PRESS> 0.00000 101.65234 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 -404.04126 234.47232 -638.51357 283.97554 DYNA PROP> 22.08284 -402.36981 241.81349 1.67145 592.89872 DYNA INTERN> 90.24130 118.22354 0.00000 36.56253 31.79960 DYNA EXTERN> -168.79111 -476.78604 0.00000 -269.76339 0.00000 DYNA PRESS> 0.00000 -395.26582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.04126 234.47232 -638.51357 283.97554 DYNA PROP> 22.08284 -400.62198 241.81349 3.41927 592.89872 DYNA INTERN> 90.24130 118.22354 0.00000 36.56253 31.79960 DYNA EXTERN> -168.79111 -476.78604 0.00000 -269.76339 0.00000 DYNA PRESS> 0.00000 -395.26582 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 -404.20630 246.75345 -650.95975 298.84954 DYNA PROP> 21.25018 -402.23736 253.74284 1.96893 46.77935 DYNA INTERN> 83.78086 93.96838 0.00000 39.15065 39.94340 DYNA EXTERN> -158.51807 -479.72555 0.00000 -269.55942 0.00000 DYNA PRESS> 0.00000 -31.18624 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 -404.46636 252.10969 -656.57606 305.33663 DYNA PROP> 21.47740 -402.23343 259.15511 2.23293 697.41686 DYNA INTERN> 80.73416 100.89362 0.00000 48.92573 34.76206 DYNA EXTERN> -174.69934 -478.19220 0.00000 -269.00009 0.00000 DYNA PRESS> 0.00000 -464.94457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46636 252.10969 -656.57606 305.33663 DYNA PROP> 21.47740 -401.90558 259.15511 2.56079 697.41686 DYNA INTERN> 80.73416 100.89362 0.00000 48.92573 34.76206 DYNA EXTERN> -174.69934 -478.19220 0.00000 -269.00009 0.00000 DYNA PRESS> 0.00000 -464.94457 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 -404.38635 227.25770 -631.64405 275.23773 DYNA PROP> 21.10092 -402.26053 234.31569 2.12582 -178.28498 DYNA INTERN> 73.91070 115.71064 0.00000 34.70445 38.78747 DYNA EXTERN> -154.68698 -472.26875 0.00000 -267.80158 0.00000 DYNA PRESS> 0.00000 118.85665 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 -404.95073 260.86141 -665.81213 315.93606 DYNA PROP> 20.02032 -402.15667 267.11901 2.79406 537.16880 DYNA INTERN> 75.24183 104.44062 0.00000 44.34919 34.39064 DYNA EXTERN> -173.98852 -479.64935 0.00000 -270.59653 0.00000 DYNA PRESS> 0.00000 -358.11253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95073 260.86141 -665.81213 315.93606 DYNA PROP> 20.02032 -401.42295 267.11901 3.52777 537.16880 DYNA INTERN> 75.24183 104.44062 0.00000 44.34919 34.39064 DYNA EXTERN> -173.98852 -479.64935 0.00000 -270.59653 0.00000 DYNA PRESS> 0.00000 -358.11253 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 -404.92598 241.99968 -646.92565 293.09212 DYNA PROP> 20.03260 -402.17053 248.32605 2.75545 111.59508 DYNA INTERN> 76.65505 107.77124 0.00000 42.38610 40.35628 DYNA EXTERN> -158.30357 -489.67741 0.00000 -266.11334 0.00000 DYNA PRESS> 0.00000 -74.39672 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 -404.75625 239.38453 -644.14078 289.92485 DYNA PROP> 20.71866 -402.20999 246.09292 2.54626 152.62471 DYNA INTERN> 75.70180 115.87433 0.00000 37.64589 37.67625 DYNA EXTERN> -156.52333 -484.18669 0.00000 -270.32903 0.00000 DYNA PRESS> 0.00000 -101.74980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.60387 245.31579 -649.91966 297.10835 AVER PROP> 21.01025 -402.31088 252.19309 2.29299 260.85627 AVER INTERN> 81.35822 106.58285 0.00000 37.41218 34.71647 AVER EXTERN> -162.70926 -477.28820 0.00000 -269.99191 0.00000 AVER PRESS> 0.00000 -173.90418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1102.00000 0.37777 9.00339 9.20300 10.90425 FLUC PROP> 0.65021 0.11117 8.80405 0.39345 277.48710 FLUC INTERN> 6.41553 7.10174 0.00000 4.14665 4.17499 FLUC EXTERN> 6.79972 6.58317 0.00000 2.20772 0.00000 FLUC PRESS> 0.00000 184.99140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.51130465E-04 2.51130465E-04 E AT STEP 0 : -402.43657 -402.43657 CORR. COEFFICIENT : 0.65213374 0.65213374 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.75625 239.38453 -644.14078 289.92485 DYNA PROP> 20.71866 -403.71775 246.09292 1.03851 152.62471 DYNA INTERN> 75.70180 115.87433 0.00000 37.64589 37.67625 DYNA EXTERN> -156.52333 -484.18669 0.00000 -270.32903 0.00000 DYNA PRESS> 0.00000 -101.74980 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 -405.14422 251.67509 -656.81931 304.81027 DYNA PROP> 20.95304 -402.20727 258.23313 2.93695 43.80526 DYNA INTERN> 80.16130 110.62049 0.00000 41.63424 31.55951 DYNA EXTERN> -163.67207 -489.68432 0.00000 -267.43846 0.00000 DYNA PRESS> 0.00000 -29.20350 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 -404.64959 251.66923 -656.31882 304.80317 DYNA PROP> 21.67177 -402.42276 258.92252 2.22683 639.31002 DYNA INTERN> 81.41681 115.23868 0.00000 40.37243 26.64280 DYNA EXTERN> -148.36487 -499.06476 0.00000 -272.55991 0.00000 DYNA PRESS> 0.00000 -426.20668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64959 251.66923 -656.31882 304.80317 DYNA PROP> 21.67177 -399.60760 258.92252 5.04199 639.31002 DYNA INTERN> 81.41681 115.23868 0.00000 40.37243 26.64280 DYNA EXTERN> -148.36487 -499.06476 0.00000 -272.55991 0.00000 DYNA PRESS> 0.00000 -426.20668 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 -405.45509 255.07602 -660.53111 308.92922 DYNA PROP> 20.01178 -402.28337 261.41929 3.17171 430.77041 DYNA INTERN> 74.48818 113.96828 0.00000 33.19720 39.49647 DYNA EXTERN> -165.90218 -484.82803 0.00000 -270.95102 0.00000 DYNA PRESS> 0.00000 -287.18027 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 -404.49193 243.74093 -648.23286 295.20100 DYNA PROP> 22.14350 -402.26128 251.08737 2.23065 503.70524 DYNA INTERN> 76.34835 106.34390 0.00000 41.34855 42.43217 DYNA EXTERN> -162.46731 -481.67429 0.00000 -270.56423 0.00000 DYNA PRESS> 0.00000 -335.80349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.49193 243.74093 -648.23286 295.20100 DYNA PROP> 22.14350 -402.09267 251.08737 2.39925 503.70524 DYNA INTERN> 76.34835 106.34390 0.00000 41.34855 42.43217 DYNA EXTERN> -162.46731 -481.67429 0.00000 -270.56423 0.00000 DYNA PRESS> 0.00000 -335.80349 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 -405.40983 245.28590 -650.69573 297.07215 DYNA PROP> 20.27201 -402.02053 251.52335 3.38930 645.04563 DYNA INTERN> 84.71774 99.58699 0.00000 42.40708 33.88879 DYNA EXTERN> -161.71558 -482.11580 0.00000 -267.46495 0.00000 DYNA PRESS> 0.00000 -430.03042 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 -404.80931 257.76446 -662.57377 312.18527 DYNA PROP> 21.34776 -402.33889 264.91289 2.47042 167.87353 DYNA INTERN> 79.00145 110.45974 0.00000 36.01365 37.49213 DYNA EXTERN> -169.39886 -483.83592 0.00000 -272.30596 0.00000 DYNA PRESS> 0.00000 -111.91569 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.80931 257.76446 -662.57377 312.18527 DYNA PROP> 21.34776 -401.24242 264.91289 3.56689 167.87353 DYNA INTERN> 79.00145 110.45974 0.00000 36.01365 37.49213 DYNA EXTERN> -169.39886 -483.83592 0.00000 -272.30596 0.00000 DYNA PRESS> 0.00000 -111.91569 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 -405.55781 259.75225 -665.31006 314.59273 DYNA PROP> 20.47766 -402.28737 266.11034 3.27044 210.85259 DYNA INTERN> 86.33292 99.09498 0.00000 31.45565 36.52873 DYNA EXTERN> -158.11103 -484.41983 0.00000 -276.19148 0.00000 DYNA PRESS> 0.00000 -140.56839 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 -404.94852 251.26593 -656.21445 304.31472 DYNA PROP> 21.31628 -402.42808 258.24899 2.52044 366.08757 DYNA INTERN> 82.15265 114.76465 0.00000 31.63420 25.18140 DYNA EXTERN> -155.35278 -476.13389 0.00000 -278.46068 0.00000 DYNA PRESS> 0.00000 -244.05838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94852 251.26593 -656.21445 304.31472 DYNA PROP> 21.31628 -403.63834 258.24899 1.31018 366.08757 DYNA INTERN> 82.15265 114.76465 0.00000 31.63420 25.18140 DYNA EXTERN> -155.35278 -476.13389 0.00000 -278.46068 0.00000 DYNA PRESS> 0.00000 -244.05838 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 -405.31817 257.31597 -662.63414 311.64208 DYNA PROP> 20.99993 -402.45299 263.97265 2.86518 24.48893 DYNA INTERN> 85.22798 95.06669 0.00000 33.24870 32.71629 DYNA EXTERN> -157.81130 -475.29105 0.00000 -275.79146 0.00000 DYNA PRESS> 0.00000 -16.32595 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 -404.60678 239.28512 -643.89191 289.80446 DYNA PROP> 21.52870 -402.29943 246.36396 2.30735 193.94865 DYNA INTERN> 83.73224 110.58216 0.00000 40.16358 34.12419 DYNA EXTERN> -156.23859 -484.18722 0.00000 -272.06825 0.00000 DYNA PRESS> 0.00000 -129.29910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.70117 245.05674 -649.75791 296.79462 AVER PROP> 21.37950 -402.32443 252.18549 2.37673 256.71739 AVER INTERN> 83.23256 107.63625 0.00000 37.39717 35.30085 AVER EXTERN> -159.69751 -481.85231 0.00000 -271.77491 0.00000 AVER PRESS> 0.00000 -171.14492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1104.00000 0.45262 8.62277 8.91670 10.44326 FLUC PROP> 0.73211 0.13075 8.36024 0.47812 290.71040 FLUC INTERN> 6.94444 7.27810 0.00000 4.37827 4.16390 FLUC EXTERN> 7.15403 6.58666 0.00000 3.40128 0.00000 FLUC PRESS> 0.00000 193.80693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.05837283E-04 -2.05837283E-04 E AT STEP 0 : -402.22141 -402.22141 CORR. COEFFICIENT : -0.45444444 -0.45444444 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60678 239.28512 -643.89191 289.80446 DYNA PROP> 21.52870 -401.47177 246.36396 3.13501 193.94865 DYNA INTERN> 83.73224 110.58216 0.00000 40.16358 34.12419 DYNA EXTERN> -156.23859 -484.18722 0.00000 -272.06825 0.00000 DYNA PRESS> 0.00000 -129.29910 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 -404.12392 242.49265 -646.61657 293.68917 DYNA PROP> 21.81456 -402.26131 249.96028 1.86261 334.11559 DYNA INTERN> 83.89093 116.01823 0.00000 33.67450 36.16825 DYNA EXTERN> -159.57404 -484.18336 0.00000 -272.61109 0.00000 DYNA PRESS> 0.00000 -222.74373 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 -404.25953 242.84235 -647.10188 294.11270 DYNA PROP> 21.24275 -402.22223 249.91574 2.03730 -67.94391 DYNA INTERN> 78.39714 116.81234 0.00000 36.83861 33.15995 DYNA EXTERN> -168.41991 -472.77575 0.00000 -271.11425 0.00000 DYNA PRESS> 0.00000 45.29594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.25953 242.84235 -647.10188 294.11270 DYNA PROP> 21.24275 -403.02822 249.91574 1.23131 -67.94391 DYNA INTERN> 78.39714 116.81234 0.00000 36.83861 33.15995 DYNA EXTERN> -168.41991 -472.77575 0.00000 -271.11425 0.00000 DYNA PRESS> 0.00000 45.29594 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 -404.04265 243.13828 -647.18093 294.47112 DYNA PROP> 21.09142 -402.05866 250.01040 1.98398 70.15869 DYNA INTERN> 79.81489 111.85995 0.00000 35.87031 31.87795 DYNA EXTERN> -146.60434 -492.36243 0.00000 -267.63727 0.00000 DYNA PRESS> 0.00000 -46.77246 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 -404.59500 257.16485 -661.75985 311.45906 DYNA PROP> 20.24472 -402.07876 263.54532 2.51624 -75.18865 DYNA INTERN> 68.54708 98.73705 0.00000 37.98729 34.82244 DYNA EXTERN> -150.40903 -484.07819 0.00000 -267.36649 0.00000 DYNA PRESS> 0.00000 50.12576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.59500 257.16485 -661.75985 311.45906 DYNA PROP> 20.24472 -402.79101 263.54532 1.80399 -75.18865 DYNA INTERN> 68.54708 98.73705 0.00000 37.98729 34.82244 DYNA EXTERN> -150.40903 -484.07819 0.00000 -267.36649 0.00000 DYNA PRESS> 0.00000 50.12576 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 -404.51039 240.39945 -644.90984 291.15404 DYNA PROP> 20.82957 -402.30509 247.24705 2.20530 536.71344 DYNA INTERN> 72.60340 118.23155 0.00000 34.68927 38.99986 DYNA EXTERN> -158.31187 -474.71626 0.00000 -276.40578 0.00000 DYNA PRESS> 0.00000 -357.80896 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 -404.96352 236.75757 -641.72109 286.74327 DYNA PROP> 20.51561 -402.22351 243.14287 2.74001 613.96506 DYNA INTERN> 86.32794 114.19277 0.00000 42.00167 33.89034 DYNA EXTERN> -169.55416 -469.62827 0.00000 -278.95137 0.00000 DYNA PRESS> 0.00000 -409.31004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96352 236.75757 -641.72109 286.74327 DYNA PROP> 20.51561 -402.23444 243.14287 2.72908 613.96506 DYNA INTERN> 86.32794 114.19277 0.00000 42.00167 33.89034 DYNA EXTERN> -169.55416 -469.62827 0.00000 -278.95137 0.00000 DYNA PRESS> 0.00000 -409.31004 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 -404.64324 239.12359 -643.76683 289.60882 DYNA PROP> 20.99881 -402.34924 246.01756 2.29399 -82.90556 DYNA INTERN> 77.11601 110.51948 0.00000 38.68973 30.54422 DYNA EXTERN> -139.70167 -485.36502 0.00000 -275.56957 0.00000 DYNA PRESS> 0.00000 55.27038 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 -404.70786 241.74131 -646.44916 292.77920 DYNA PROP> 20.48188 -402.29191 248.59821 2.41595 271.77328 DYNA INTERN> 71.23774 106.31323 0.00000 43.56439 42.42569 DYNA EXTERN> -161.47061 -470.66502 0.00000 -277.85458 0.00000 DYNA PRESS> 0.00000 -181.18219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.70786 241.74131 -646.44916 292.77920 DYNA PROP> 20.48188 -402.74667 248.59821 1.96119 271.77328 DYNA INTERN> 71.23774 106.31323 0.00000 43.56439 42.42569 DYNA EXTERN> -161.47061 -470.66502 0.00000 -277.85458 0.00000 DYNA PRESS> 0.00000 -181.18219 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 -404.70476 238.30328 -643.00804 288.61532 DYNA PROP> 20.73219 -402.10875 245.12630 2.59602 461.00350 DYNA INTERN> 84.06214 113.28653 0.00000 34.83296 41.19384 DYNA EXTERN> -176.88463 -466.62082 0.00000 -272.87807 0.00000 DYNA PRESS> 0.00000 -307.33566 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 -404.51620 251.18668 -655.70288 304.21874 DYNA PROP> 20.89322 -402.07360 258.13750 2.44261 382.76572 DYNA INTERN> 77.76597 111.66467 0.00000 37.47870 34.92147 DYNA EXTERN> -172.56445 -474.00945 0.00000 -270.95979 0.00000 DYNA PRESS> 0.00000 -255.17715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.48647 244.90911 -649.39558 296.61581 AVER PROP> 20.84250 -402.20110 251.76605 2.28537 264.28407 AVER INTERN> 79.25608 109.12602 0.00000 37.01067 36.23316 AVER EXTERN> -159.25437 -478.92490 0.00000 -272.84223 0.00000 AVER PRESS> 0.00000 -176.18938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1106.00000 0.35708 8.28649 8.47237 10.03598 FLUC PROP> 0.57060 0.10786 8.08082 0.36896 276.11853 FLUC INTERN> 6.33215 6.85962 0.00000 4.51758 4.36730 FLUC EXTERN> 7.58957 7.51870 0.00000 3.82346 0.00000 FLUC PRESS> 0.00000 184.07902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93239598E-05 -1.93239598E-05 E AT STEP 0 : -402.19143 -402.19143 CORR. COEFFICIENT : -5.17201470E-02 -5.17201470E-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> 553000 1106.00000 -404.51620 251.18668 -655.70288 304.21874 DYNA PROP> 20.89322 -402.30301 258.13750 2.21319 382.76572 DYNA INTERN> 77.76597 111.66467 0.00000 37.47870 34.92147 DYNA EXTERN> -172.56445 -474.00945 0.00000 -270.95979 0.00000 DYNA PRESS> 0.00000 -255.17715 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 -404.28967 238.97152 -643.26119 289.42464 DYNA PROP> 21.42719 -401.96822 246.25271 2.32145 444.45989 DYNA INTERN> 86.80613 105.24942 0.00000 33.97737 35.99237 DYNA EXTERN> -148.79760 -488.68370 0.00000 -267.80517 0.00000 DYNA PRESS> 0.00000 -296.30659 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 -404.33814 242.27030 -646.60844 293.41989 DYNA PROP> 21.17006 -402.13082 249.55077 2.20732 435.78496 DYNA INTERN> 83.67095 111.07431 0.00000 36.62207 38.54052 DYNA EXTERN> -159.62254 -485.53211 0.00000 -271.36164 0.00000 DYNA PRESS> 0.00000 -290.52331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.33814 242.27030 -646.60844 293.41989 DYNA PROP> 21.17006 -401.81091 249.55077 2.52722 435.78496 DYNA INTERN> 83.67095 111.07431 0.00000 36.62207 38.54052 DYNA EXTERN> -159.62254 -485.53211 0.00000 -271.36164 0.00000 DYNA PRESS> 0.00000 -290.52331 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 -404.53827 239.89038 -644.42864 290.53749 DYNA PROP> 21.12436 -402.20669 247.10768 2.33157 -12.61614 DYNA INTERN> 75.26249 128.44878 0.00000 30.16380 39.88579 DYNA EXTERN> -156.70875 -488.96059 0.00000 -272.52016 0.00000 DYNA PRESS> 0.00000 8.41076 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 -404.24911 234.62963 -638.87875 284.16607 DYNA PROP> 21.04957 -402.35165 241.97816 1.89747 36.19198 DYNA INTERN> 81.61101 104.34402 0.00000 43.69858 31.40521 DYNA EXTERN> -149.48201 -479.09192 0.00000 -271.36364 0.00000 DYNA PRESS> 0.00000 -24.12798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.24911 234.62963 -638.87875 284.16607 DYNA PROP> 21.04957 -404.35888 241.97816 -0.10977 36.19198 DYNA INTERN> 81.61101 104.34402 0.00000 43.69858 31.40521 DYNA EXTERN> -149.48201 -479.09192 0.00000 -271.36364 0.00000 DYNA PRESS> 0.00000 -24.12798 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 -404.77853 245.02886 -649.80740 296.76085 DYNA PROP> 20.32455 -402.24372 251.76893 2.53481 -4.56567 DYNA INTERN> 77.56877 106.11997 0.00000 35.91078 40.05926 DYNA EXTERN> -159.74856 -478.58674 0.00000 -271.13086 0.00000 DYNA PRESS> 0.00000 3.04378 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 -404.35091 244.33369 -648.68460 295.91890 DYNA PROP> 21.19947 -402.27063 251.55707 2.08028 714.88127 DYNA INTERN> 81.87588 118.03113 0.00000 34.26000 27.56693 DYNA EXTERN> -154.04601 -484.32023 0.00000 -272.05230 0.00000 DYNA PRESS> 0.00000 -476.58751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.35091 244.33369 -648.68460 295.91890 DYNA PROP> 21.19947 -400.67101 251.55707 3.67990 714.88127 DYNA INTERN> 81.87588 118.03113 0.00000 34.26000 27.56693 DYNA EXTERN> -154.04601 -484.32023 0.00000 -272.05230 0.00000 DYNA PRESS> 0.00000 -476.58751 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 -404.48993 251.33208 -655.82201 304.39484 DYNA PROP> 20.86199 -402.22453 258.10684 2.26541 323.12579 DYNA INTERN> 83.40491 101.00008 0.00000 31.85657 34.17700 DYNA EXTERN> -163.26244 -470.19653 0.00000 -272.80158 0.00000 DYNA PRESS> 0.00000 -215.41719 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 -403.61419 233.34024 -636.95443 282.60445 DYNA PROP> 22.38086 -402.07742 241.02899 1.53678 92.19896 DYNA INTERN> 92.26450 104.25441 0.00000 37.89063 36.27898 DYNA EXTERN> -150.36468 -489.31848 0.00000 -267.95978 0.00000 DYNA PRESS> 0.00000 -61.46598 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> 553800 1107.60000 -403.61419 233.34024 -636.95443 282.60445 DYNA PROP> 22.38086 -399.48601 241.02899 4.12818 92.19896 DYNA INTERN> 92.26450 104.25441 0.00000 37.89063 36.27898 DYNA EXTERN> -150.36468 -489.31848 0.00000 -267.95978 0.00000 DYNA PRESS> 0.00000 -61.46598 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 -404.53974 236.28805 -640.82779 286.17462 DYNA PROP> 20.85943 -402.06715 243.15765 2.47259 563.68697 DYNA INTERN> 85.12705 107.95811 0.00000 43.46541 39.00369 DYNA EXTERN> -170.33654 -477.17276 0.00000 -268.87275 0.00000 DYNA PRESS> 0.00000 -375.79131 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 -403.84054 242.87955 -646.72009 294.15776 DYNA PROP> 22.22088 -402.03916 250.28568 1.80138 421.30675 DYNA INTERN> 85.81854 101.47058 0.00000 35.53881 30.62543 DYNA EXTERN> -157.35161 -475.41761 0.00000 -267.40423 0.00000 DYNA PRESS> 0.00000 -280.87116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.48501 244.65785 -649.14286 296.31150 AVER PROP> 21.05724 -402.14292 251.68545 2.34209 240.83858 AVER INTERN> 80.98474 107.93594 0.00000 35.89131 35.23579 AVER EXTERN> -156.92458 -481.90308 0.00000 -270.36299 0.00000 AVER PRESS> 0.00000 -160.55905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1108.00000 0.37162 8.49118 8.70977 10.28389 FLUC PROP> 0.58310 0.12069 8.30816 0.39011 286.53783 FLUC INTERN> 5.95886 6.39380 0.00000 4.00866 4.51519 FLUC EXTERN> 7.56628 6.56463 0.00000 1.86263 0.00000 FLUC PRESS> 0.00000 191.02522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34518296E-05 -1.34518296E-05 E AT STEP 0 : -402.13619 -402.13619 CORR. COEFFICIENT : -3.21753892E-02 -3.21753892E-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> 554000 1108.00000 -403.84054 242.87955 -646.72009 294.15776 DYNA PROP> 22.22088 -401.66767 250.28568 2.17286 421.30675 DYNA INTERN> 85.81854 101.47058 0.00000 35.53881 30.62543 DYNA EXTERN> -157.35161 -475.41761 0.00000 -267.40423 0.00000 DYNA PRESS> 0.00000 -280.87116 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 -404.63105 252.79989 -657.43095 306.17255 DYNA PROP> 21.23440 -402.19575 259.69271 2.43530 -65.10300 DYNA INTERN> 80.08775 106.86681 0.00000 26.57131 28.93713 DYNA EXTERN> -159.91697 -469.35668 0.00000 -270.62030 0.00000 DYNA PRESS> 0.00000 43.40200 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 -403.84280 228.66868 -632.51148 276.94661 DYNA PROP> 22.03867 -402.33974 236.34779 1.50306 256.88744 DYNA INTERN> 81.83999 118.18835 0.00000 49.95868 38.02238 DYNA EXTERN> -155.01047 -490.16229 0.00000 -275.34812 0.00000 DYNA PRESS> 0.00000 -171.25829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.84280 228.66868 -632.51148 276.94661 DYNA PROP> 22.03867 -401.30210 236.34779 2.54070 256.88744 DYNA INTERN> 81.83999 118.18835 0.00000 49.95868 38.02238 DYNA EXTERN> -155.01047 -490.16229 0.00000 -275.34812 0.00000 DYNA PRESS> 0.00000 -171.25829 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 -405.08241 249.04260 -654.12501 301.62199 DYNA PROP> 20.47255 -402.31879 255.65070 2.76362 319.14603 DYNA INTERN> 79.19967 109.04441 0.00000 41.17263 34.67001 DYNA EXTERN> -165.08165 -478.19152 0.00000 -274.93856 0.00000 DYNA PRESS> 0.00000 -212.76402 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 -403.75796 237.52162 -641.27958 287.66863 DYNA PROP> 22.05385 -402.30673 245.24755 1.45123 120.44849 DYNA INTERN> 89.49222 105.45324 0.00000 38.01133 32.00669 DYNA EXTERN> -154.95803 -482.41415 0.00000 -268.87088 0.00000 DYNA PRESS> 0.00000 -80.29899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.75796 237.52162 -641.27958 287.66863 DYNA PROP> 22.05385 -400.93226 245.24755 2.82570 120.44849 DYNA INTERN> 89.49222 105.45324 0.00000 38.01133 32.00669 DYNA EXTERN> -154.95803 -482.41415 0.00000 -268.87088 0.00000 DYNA PRESS> 0.00000 -80.29899 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 -404.60218 254.42476 -659.02694 308.14047 DYNA PROP> 20.93754 -402.26566 261.31269 2.33651 559.82672 DYNA INTERN> 85.17751 106.69902 0.00000 29.78881 31.68801 DYNA EXTERN> -172.74920 -472.60667 0.00000 -267.02443 0.00000 DYNA PRESS> 0.00000 -373.21781 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 -404.27098 248.18067 -652.45165 300.57808 DYNA PROP> 21.37111 -401.92717 255.08582 2.34381 61.73348 DYNA INTERN> 79.13578 107.92978 0.00000 39.11856 36.53005 DYNA EXTERN> -156.84850 -495.05385 0.00000 -263.26348 0.00000 DYNA PRESS> 0.00000 -41.15566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.27098 248.18067 -652.45165 300.57808 DYNA PROP> 21.37111 -399.98267 255.08582 4.28831 61.73348 DYNA INTERN> 79.13578 107.92978 0.00000 39.11856 36.53005 DYNA EXTERN> -156.84850 -495.05385 0.00000 -263.26348 0.00000 DYNA PRESS> 0.00000 -41.15566 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 -404.41198 236.90681 -641.31879 286.92402 DYNA PROP> 20.67362 -401.83114 243.47901 2.58085 -224.19812 DYNA INTERN> 73.09843 116.25849 0.00000 39.33364 37.83712 DYNA EXTERN> -150.12825 -492.03489 0.00000 -265.68334 0.00000 DYNA PRESS> 0.00000 149.46542 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 -404.60114 260.59921 -665.20034 315.61850 DYNA PROP> 20.45586 -402.07005 267.13033 2.53109 575.76178 DYNA INTERN> 83.81057 111.71538 0.00000 37.55690 23.86861 DYNA EXTERN> -172.73599 -478.24369 0.00000 -271.17212 0.00000 DYNA PRESS> 0.00000 -383.84119 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> 554800 1109.60000 -404.60114 260.59921 -665.20034 315.61850 DYNA PROP> 20.45586 -403.42213 267.13033 1.17901 575.76178 DYNA INTERN> 83.81057 111.71538 0.00000 37.55690 23.86861 DYNA EXTERN> -172.73599 -478.24369 0.00000 -271.17212 0.00000 DYNA PRESS> 0.00000 -383.84119 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 -404.53803 256.66622 -661.20425 310.85516 DYNA PROP> 20.87449 -402.26118 263.47677 2.27685 594.67421 DYNA INTERN> 84.03006 102.86236 0.00000 31.14056 33.45819 DYNA EXTERN> -164.08253 -476.58905 0.00000 -272.02383 0.00000 DYNA PRESS> 0.00000 -396.44947 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 -404.05836 240.37329 -644.43165 291.12236 DYNA PROP> 21.59232 -402.17666 247.49302 1.88170 256.66063 DYNA INTERN> 78.35226 104.51586 0.00000 34.20750 37.47162 DYNA EXTERN> -153.27541 -477.23194 0.00000 -268.47155 0.00000 DYNA PRESS> 0.00000 -171.10709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.44070 244.66131 -649.10201 296.31570 AVER PROP> 21.06768 -402.13906 251.56582 2.30164 235.52356 AVER INTERN> 82.05795 109.49865 0.00000 37.48958 32.19645 AVER EXTERN> -160.18016 -480.41480 0.00000 -269.74969 0.00000 AVER PRESS> 0.00000 -157.01570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1110.00000 0.41546 8.56201 8.78017 10.36968 FLUC PROP> 0.65020 0.15139 8.31916 0.42096 314.85298 FLUC INTERN> 6.28581 6.88575 0.00000 4.76161 3.94013 FLUC EXTERN> 7.43920 7.36104 0.00000 3.63577 0.00000 FLUC PRESS> 0.00000 209.90199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.09802707E-04 1.09802707E-04 E AT STEP 0 : -402.19402 -402.19402 CORR. COEFFICIENT : 0.20937976 0.20937976 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05836 240.37329 -644.43165 291.12236 DYNA PROP> 21.59232 -402.08628 247.49302 1.97208 256.66063 DYNA INTERN> 78.35226 104.51586 0.00000 34.20750 37.47162 DYNA EXTERN> -153.27541 -477.23194 0.00000 -268.47155 0.00000 DYNA PRESS> 0.00000 -171.10709 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 -403.94188 227.50605 -631.44793 275.53852 DYNA PROP> 21.22365 -402.22316 234.73182 1.71872 244.60857 DYNA INTERN> 87.71187 115.86071 0.00000 36.11917 38.95701 DYNA EXTERN> -158.27393 -480.85292 0.00000 -270.96983 0.00000 DYNA PRESS> 0.00000 -163.07238 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 -404.60263 256.02841 -660.63104 310.08268 DYNA PROP> 20.38596 -402.23109 262.63235 2.37154 349.50736 DYNA INTERN> 75.33687 109.28212 0.00000 32.80388 36.84053 DYNA EXTERN> -171.87083 -472.11142 0.00000 -270.91219 0.00000 DYNA PRESS> 0.00000 -233.00490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60263 256.02841 -660.63104 310.08268 DYNA PROP> 20.38596 -401.10785 262.63235 3.49477 349.50736 DYNA INTERN> 75.33687 109.28212 0.00000 32.80388 36.84053 DYNA EXTERN> -171.87083 -472.11142 0.00000 -270.91219 0.00000 DYNA PRESS> 0.00000 -233.00490 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 -404.99967 251.25020 -656.24987 304.29567 DYNA PROP> 20.59257 -402.32472 257.61559 2.67494 376.06555 DYNA INTERN> 76.20554 116.24051 0.00000 37.95544 31.33687 DYNA EXTERN> -162.15977 -485.32503 0.00000 -270.50343 0.00000 DYNA PRESS> 0.00000 -250.71037 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 -404.08892 227.80239 -631.89131 275.89741 DYNA PROP> 21.74376 -402.21957 234.96923 1.86935 36.88024 DYNA INTERN> 83.02545 102.00280 0.00000 40.28657 42.22754 DYNA EXTERN> -154.48567 -474.05895 0.00000 -270.88904 0.00000 DYNA PRESS> 0.00000 -24.58683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.08892 227.80239 -631.89131 275.89741 DYNA PROP> 21.74376 -399.68830 234.96923 4.40062 36.88024 DYNA INTERN> 83.02545 102.00280 0.00000 40.28657 42.22754 DYNA EXTERN> -154.48567 -474.05895 0.00000 -270.88904 0.00000 DYNA PRESS> 0.00000 -24.58683 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 -404.02385 232.10213 -636.12598 281.10494 DYNA PROP> 21.47361 -402.06130 239.14964 1.96255 48.53861 DYNA INTERN> 85.88042 112.11834 0.00000 35.69570 34.41042 DYNA EXTERN> -154.44813 -482.22721 0.00000 -267.55550 0.00000 DYNA PRESS> 0.00000 -32.35908 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 -404.02548 242.82680 -646.85228 294.09387 DYNA PROP> 21.33931 -402.10312 249.72891 1.92236 69.08482 DYNA INTERN> 78.64630 112.50044 0.00000 45.09831 26.35908 DYNA EXTERN> -164.80562 -475.40118 0.00000 -269.24961 0.00000 DYNA PRESS> 0.00000 -46.05655 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> 555600 1111.20000 -404.02548 242.82680 -646.85228 294.09387 DYNA PROP> 21.33931 -401.95341 249.72891 2.07207 69.08482 DYNA INTERN> 78.64630 112.50044 0.00000 45.09831 26.35908 DYNA EXTERN> -164.80562 -475.40118 0.00000 -269.24961 0.00000 DYNA PRESS> 0.00000 -46.05655 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 -404.10474 249.23846 -653.34320 301.85920 DYNA PROP> 20.28078 -401.91456 255.75994 2.19018 171.91294 DYNA INTERN> 77.29252 106.09541 0.00000 33.39795 41.57120 DYNA EXTERN> -164.69930 -481.00224 0.00000 -265.99873 0.00000 DYNA PRESS> 0.00000 -114.60862 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 -403.83880 237.11443 -640.95322 287.17547 DYNA PROP> 21.04138 -402.06204 244.20906 1.77676 -66.90121 DYNA INTERN> 71.18698 114.90805 0.00000 45.42259 35.53823 DYNA EXTERN> -163.35882 -479.67062 0.00000 -264.97963 0.00000 DYNA PRESS> 0.00000 44.60081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.83880 237.11443 -640.95322 287.17547 DYNA PROP> 21.04138 -401.18026 244.20906 2.65854 -66.90121 DYNA INTERN> 71.18698 114.90805 0.00000 45.42259 35.53823 DYNA EXTERN> -163.35882 -479.67062 0.00000 -264.97963 0.00000 DYNA PRESS> 0.00000 44.60081 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 -403.69188 237.24175 -640.93362 287.32967 DYNA PROP> 21.81235 -402.14935 244.54724 1.54252 137.75793 DYNA INTERN> 76.88289 120.77193 0.00000 35.77097 33.36793 DYNA EXTERN> -154.18052 -485.06236 0.00000 -268.48446 0.00000 DYNA PRESS> 0.00000 -91.83862 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 -403.85911 245.46396 -649.32306 297.28780 DYNA PROP> 20.47172 -402.18866 252.51161 1.67045 125.03394 DYNA INTERN> 69.08025 111.97028 0.00000 46.97831 34.01554 DYNA EXTERN> -161.86313 -477.56185 0.00000 -271.94246 0.00000 DYNA PRESS> 0.00000 -83.35596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.36639 244.97803 -649.34441 296.69928 AVER PROP> 20.63844 -402.13456 251.67393 2.23182 260.66442 AVER INTERN> 77.95547 110.39679 0.00000 37.70861 35.01002 AVER EXTERN> -162.61701 -478.47431 0.00000 -269.32399 0.00000 AVER PRESS> 0.00000 -173.77628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1112.00000 0.33276 8.20619 8.37146 9.93873 FLUC PROP> 0.53535 0.11495 8.01427 0.33434 235.36476 FLUC INTERN> 6.12966 6.88426 0.00000 5.42034 3.96135 FLUC EXTERN> 6.74878 6.43254 0.00000 2.10627 0.00000 FLUC PRESS> 0.00000 156.90984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00802825E-04 2.00802825E-04 E AT STEP 0 : -402.23506 -402.23506 CORR. COEFFICIENT : 0.50426010 0.50426010 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.85911 245.46396 -649.32306 297.28780 DYNA PROP> 20.47172 -402.21196 252.51161 1.64715 125.03394 DYNA INTERN> 69.08025 111.97028 0.00000 46.97831 34.01554 DYNA EXTERN> -161.86313 -477.56185 0.00000 -271.94246 0.00000 DYNA PRESS> 0.00000 -83.35596 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 -404.05766 238.82596 -642.88361 289.24835 DYNA PROP> 20.43031 -402.21931 245.78864 1.83834 -96.81232 DYNA INTERN> 78.55292 112.53166 0.00000 39.78898 32.18252 DYNA EXTERN> -156.35880 -475.79931 0.00000 -273.78157 0.00000 DYNA PRESS> 0.00000 64.54155 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 -403.69211 231.88401 -635.57611 280.84077 DYNA PROP> 21.18967 -402.07929 239.02350 1.61282 552.92792 DYNA INTERN> 91.17683 98.57997 0.00000 44.17446 38.86836 DYNA EXTERN> -151.95164 -483.93529 0.00000 -272.48880 0.00000 DYNA PRESS> 0.00000 -368.61861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.69211 231.88401 -635.57611 280.84077 DYNA PROP> 21.18967 -402.83441 239.02350 0.85770 552.92792 DYNA INTERN> 91.17683 98.57997 0.00000 44.17446 38.86836 DYNA EXTERN> -151.95164 -483.93529 0.00000 -272.48880 0.00000 DYNA PRESS> 0.00000 -368.61861 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 -403.85828 231.92751 -635.78579 280.89346 DYNA PROP> 21.40160 -402.07369 238.82735 1.78460 338.15702 DYNA INTERN> 78.43592 112.95514 0.00000 42.91886 32.78708 DYNA EXTERN> -163.33237 -463.78997 0.00000 -275.76044 0.00000 DYNA PRESS> 0.00000 -225.43801 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 -404.10233 238.40120 -642.50353 288.73392 DYNA PROP> 20.01058 -401.98067 244.94084 2.12166 479.48431 DYNA INTERN> 74.15162 115.04040 0.00000 41.86603 36.68719 DYNA EXTERN> -174.62214 -463.56689 0.00000 -272.05975 0.00000 DYNA PRESS> 0.00000 -319.65621 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> 556400 1112.80000 -404.10233 238.40120 -642.50353 288.73392 DYNA PROP> 20.01058 -405.51713 244.94084 -1.41480 479.48431 DYNA INTERN> 74.15162 115.04040 0.00000 41.86603 36.68719 DYNA EXTERN> -174.62214 -463.56689 0.00000 -272.05975 0.00000 DYNA PRESS> 0.00000 -319.65621 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 -403.68430 220.85590 -624.54019 267.48434 DYNA PROP> 20.74282 -401.76712 227.73959 1.91718 552.79977 DYNA INTERN> 82.04131 118.35867 0.00000 50.50380 37.45176 DYNA EXTERN> -170.92297 -473.28969 0.00000 -268.68308 0.00000 DYNA PRESS> 0.00000 -368.53318 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 -403.78939 243.30775 -647.09714 294.67637 DYNA PROP> 21.17090 -402.00848 250.20130 1.78091 55.93259 DYNA INTERN> 89.30326 98.86953 0.00000 44.13483 33.70851 DYNA EXTERN> -165.48750 -478.16129 0.00000 -269.46450 0.00000 DYNA PRESS> 0.00000 -37.28839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.78939 243.30775 -647.09714 294.67637 DYNA PROP> 21.17090 -400.61455 250.20130 3.17484 55.93259 DYNA INTERN> 89.30326 98.86953 0.00000 44.13483 33.70851 DYNA EXTERN> -165.48750 -478.16129 0.00000 -269.46450 0.00000 DYNA PRESS> 0.00000 -37.28839 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 -404.70146 248.90521 -653.60667 301.45559 DYNA PROP> 19.85632 -402.11960 255.39984 2.58186 -75.51362 DYNA INTERN> 75.85300 106.58910 0.00000 36.78207 31.28568 DYNA EXTERN> -150.62752 -480.78420 0.00000 -272.70480 0.00000 DYNA PRESS> 0.00000 50.34241 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 -404.02567 240.62315 -644.64882 291.42497 DYNA PROP> 21.62279 -402.41068 247.91280 1.61499 458.69565 DYNA INTERN> 84.04843 110.15475 0.00000 39.28087 40.68045 DYNA EXTERN> -161.68931 -483.30927 0.00000 -273.81473 0.00000 DYNA PRESS> 0.00000 -305.79710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.02567 240.62315 -644.64882 291.42497 DYNA PROP> 21.62279 -400.84048 247.91280 3.18519 458.69565 DYNA INTERN> 84.04843 110.15475 0.00000 39.28087 40.68045 DYNA EXTERN> -161.68931 -483.30927 0.00000 -273.81473 0.00000 DYNA PRESS> 0.00000 -305.79710 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 -404.65311 244.50479 -649.15790 296.12613 DYNA PROP> 20.40187 -402.23478 250.95695 2.41833 -408.53394 DYNA INTERN> 68.93600 110.66590 0.00000 38.64968 37.86413 DYNA EXTERN> -164.48849 -467.21856 0.00000 -273.56658 0.00000 DYNA PRESS> 0.00000 272.35596 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 -404.95369 251.49609 -656.44978 304.59348 DYNA PROP> 19.89479 -402.10382 257.57471 2.84987 374.75324 DYNA INTERN> 77.59625 106.23339 0.00000 36.50956 33.45420 DYNA EXTERN> -160.79964 -473.01158 0.00000 -276.43195 0.00000 DYNA PRESS> 0.00000 -249.83550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.30190 242.95230 -647.25420 294.24587 AVER PROP> 20.39346 -402.09606 249.56718 2.20584 235.22329 AVER INTERN> 76.64650 109.60848 0.00000 40.08202 35.03797 AVER EXTERN> -160.12180 -475.99171 0.00000 -272.51566 0.00000 AVER PRESS> 0.00000 -156.81553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1114.00000 0.38409 9.42402 9.65422 11.41368 FLUC PROP> 0.56908 0.16388 9.21783 0.37769 258.79179 FLUC INTERN> 5.98093 7.47424 0.00000 3.99459 4.02501 FLUC EXTERN> 6.72807 6.59220 0.00000 2.57173 0.00000 FLUC PRESS> 0.00000 172.52786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.99996032E-04 -1.99996032E-04 E AT STEP 0 : -401.99596 -401.99596 CORR. COEFFICIENT : -0.35230251 -0.35230251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95369 251.49609 -656.44978 304.59348 DYNA PROP> 19.89479 -403.05659 257.57471 1.89710 374.75324 DYNA INTERN> 77.59625 106.23339 0.00000 36.50956 33.45420 DYNA EXTERN> -160.79964 -473.01158 0.00000 -276.43195 0.00000 DYNA PRESS> 0.00000 -249.83550 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 -404.75988 247.24065 -652.00053 299.43960 DYNA PROP> 20.06070 -402.29548 253.51403 2.46440 437.10327 DYNA INTERN> 81.43770 108.66138 0.00000 37.34640 27.13948 DYNA EXTERN> -149.76760 -483.87505 0.00000 -272.94285 0.00000 DYNA PRESS> 0.00000 -291.40218 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 -403.78917 238.68883 -642.47800 289.08227 DYNA PROP> 21.36753 -402.40519 246.08758 1.38398 44.51440 DYNA INTERN> 81.12512 111.69091 0.00000 43.83413 32.13744 DYNA EXTERN> -160.40001 -475.26461 0.00000 -275.60099 0.00000 DYNA PRESS> 0.00000 -29.67627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.78917 238.68883 -642.47800 289.08227 DYNA PROP> 21.36753 -401.57157 246.08758 2.21760 44.51440 DYNA INTERN> 81.12512 111.69091 0.00000 43.83413 32.13744 DYNA EXTERN> -160.40001 -475.26461 0.00000 -275.60099 0.00000 DYNA PRESS> 0.00000 -29.67627 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 -404.38032 242.27364 -646.65396 293.42393 DYNA PROP> 20.15365 -402.22112 249.00758 2.15920 137.52066 DYNA INTERN> 67.24885 118.17176 0.00000 39.57144 40.01745 DYNA EXTERN> -164.88479 -467.84630 0.00000 -278.93237 0.00000 DYNA PRESS> 0.00000 -91.68044 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 -404.12033 240.57841 -644.69874 291.37078 DYNA PROP> 21.32826 -402.14092 247.66172 1.97941 748.24263 DYNA INTERN> 81.36497 112.12875 0.00000 31.15068 35.76996 DYNA EXTERN> -147.65245 -478.47967 0.00000 -278.98098 0.00000 DYNA PRESS> 0.00000 -498.82842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.12033 240.57841 -644.69874 291.37078 DYNA PROP> 21.32826 -401.53195 247.66172 2.58838 748.24263 DYNA INTERN> 81.36497 112.12875 0.00000 31.15068 35.76996 DYNA EXTERN> -147.65245 -478.47967 0.00000 -278.98098 0.00000 DYNA PRESS> 0.00000 -498.82842 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 -403.73416 237.49848 -641.23265 287.64061 DYNA PROP> 20.74846 -401.74519 244.37023 1.98897 220.80003 DYNA INTERN> 77.39020 102.97803 0.00000 39.06612 33.30412 DYNA EXTERN> -158.84714 -465.04203 0.00000 -270.08195 0.00000 DYNA PRESS> 0.00000 -147.20002 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 -403.79493 241.61942 -645.41435 292.63159 DYNA PROP> 20.69050 -401.62019 248.37729 2.17474 155.51325 DYNA INTERN> 75.53609 111.32155 0.00000 40.74969 30.17385 DYNA EXTERN> -164.35043 -467.46745 0.00000 -271.37766 0.00000 DYNA PRESS> 0.00000 -103.67550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.79493 241.61942 -645.41435 292.63159 DYNA PROP> 20.69050 -399.78841 248.37729 4.00653 155.51325 DYNA INTERN> 75.53609 111.32155 0.00000 40.74969 30.17385 DYNA EXTERN> -164.35043 -467.46745 0.00000 -271.37766 0.00000 DYNA PRESS> 0.00000 -103.67550 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 -403.31539 233.15374 -636.46913 282.37858 DYNA PROP> 21.85680 -401.81761 240.60805 1.49777 192.84520 DYNA INTERN> 88.51230 105.92334 0.00000 42.44378 32.68135 DYNA EXTERN> -153.15672 -479.28264 0.00000 -273.59054 0.00000 DYNA PRESS> 0.00000 -128.56347 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 -404.24642 252.32932 -656.57574 305.60262 DYNA PROP> 20.47608 -401.71734 258.76039 2.52908 322.11307 DYNA INTERN> 70.26520 121.11036 0.00000 34.80378 30.18181 DYNA EXTERN> -166.26935 -478.05707 0.00000 -268.61047 0.00000 DYNA PRESS> 0.00000 -214.74205 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> 557800 1115.60000 -404.24642 252.32932 -656.57574 305.60262 DYNA PROP> 20.47608 -401.10367 258.76039 3.14274 322.11307 DYNA INTERN> 70.26520 121.11036 0.00000 34.80378 30.18181 DYNA EXTERN> -166.26935 -478.05707 0.00000 -268.61047 0.00000 DYNA PRESS> 0.00000 -214.74205 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 -404.06642 248.78267 -652.84909 301.30718 DYNA PROP> 20.97269 -401.96513 255.44754 2.10129 157.69232 DYNA INTERN> 82.22404 110.67255 0.00000 32.07242 34.56879 DYNA EXTERN> -167.59004 -475.12527 0.00000 -269.67159 0.00000 DYNA PRESS> 0.00000 -105.12821 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 -403.97319 233.74688 -637.72008 283.09695 DYNA PROP> 21.18950 -401.96979 240.55106 2.00340 52.57668 DYNA INTERN> 80.29559 111.60609 0.00000 36.54922 38.59773 DYNA EXTERN> -150.77925 -485.32558 0.00000 -268.66388 0.00000 DYNA PRESS> 0.00000 -35.05112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.21488 244.74170 -648.95658 296.41306 AVER PROP> 20.68086 -401.98813 251.42137 2.22676 266.15771 AVER INTERN> 78.74664 108.73714 0.00000 36.92163 33.94037 AVER EXTERN> -160.61674 -473.33160 0.00000 -273.35402 0.00000 AVER PRESS> 0.00000 -177.43848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1116.00000 0.42439 8.72759 8.91447 10.57022 FLUC PROP> 0.62032 0.22195 8.50790 0.39982 266.59868 FLUC INTERN> 6.07933 6.10211 0.00000 4.04058 3.88521 FLUC EXTERN> 7.01885 7.92402 0.00000 3.47427 0.00000 FLUC PRESS> 0.00000 177.73245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.18094793E-04 5.18094793E-04 E AT STEP 0 : -402.24743 -402.24743 CORR. COEFFICIENT : 0.67386492 0.67386492 VELOCITIES HAVE BEEN SCALED - 0.98850 OLD TEMPERATURE - 283.0970 NEW TEMPERATURE - 276.6231 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6349059 VELOCITY : -8.63073345E-15 7.63681336E-14 -9.24943186E-03 ANGULAR MOMENTUM : -165.21238 102.90149 -6.10399591E-11 KINETIC ENERGY : 0.15045025 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50686 228.21322 -637.72008 276.39498 DYNA PROP> 21.18950 -407.23953 235.01635 2.26733 51.97125 DYNA INTERN> 80.29559 111.60609 0.00000 36.54922 38.59773 DYNA EXTERN> -150.77925 -485.32558 0.00000 -268.66388 0.00000 DYNA PRESS> 0.00000 -34.64750 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 -409.74201 236.02737 -645.76937 285.85890 DYNA PROP> 20.43314 -407.50468 242.57858 2.23733 -133.13328 DYNA INTERN> 80.22763 107.07292 0.00000 40.91450 30.55635 DYNA EXTERN> -153.42333 -485.62917 0.00000 -265.48827 0.00000 DYNA PRESS> 0.00000 88.75552 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 -409.38135 242.42429 -651.80564 293.60638 DYNA PROP> 20.96304 -407.51942 249.47620 1.86193 172.73689 DYNA INTERN> 71.00242 119.31702 0.00000 36.09336 34.12495 DYNA EXTERN> -156.72372 -489.13342 0.00000 -266.48625 0.00000 DYNA PRESS> 0.00000 -115.15793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.38135 242.42429 -651.80564 293.60638 DYNA PROP> 20.96304 -406.59195 249.47620 2.78940 172.73689 DYNA INTERN> 71.00242 119.31702 0.00000 36.09336 34.12495 DYNA EXTERN> -156.72372 -489.13342 0.00000 -266.48625 0.00000 DYNA PRESS> 0.00000 -115.15793 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 -410.49175 234.95902 -645.45077 284.56500 DYNA PROP> 19.44558 -407.41686 240.85219 3.07489 236.91191 DYNA INTERN> 75.24127 106.13179 0.00000 43.38116 29.68232 DYNA EXTERN> -153.02577 -481.94413 0.00000 -264.91741 0.00000 DYNA PRESS> 0.00000 -157.94128 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 -409.36302 239.31625 -648.67928 289.84216 DYNA PROP> 21.48322 -407.55159 246.45114 1.81143 166.82129 DYNA INTERN> 85.70851 93.97615 0.00000 46.69981 36.23036 DYNA EXTERN> -168.09810 -474.90829 0.00000 -268.28772 0.00000 DYNA PRESS> 0.00000 -111.21420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.36302 239.31625 -648.67928 289.84216 DYNA PROP> 21.48322 -407.74343 246.45114 1.61959 166.82129 DYNA INTERN> 85.70851 93.97615 0.00000 46.69981 36.23036 DYNA EXTERN> -168.09810 -474.90829 0.00000 -268.28772 0.00000 DYNA PRESS> 0.00000 -111.21420 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 -409.30995 240.31941 -649.62937 291.05711 DYNA PROP> 21.08375 -407.42178 247.31848 1.88817 524.09922 DYNA INTERN> 82.78355 116.40668 0.00000 33.92445 32.36221 DYNA EXTERN> -171.68190 -477.07574 0.00000 -266.34863 0.00000 DYNA PRESS> 0.00000 -349.39948 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 -409.54320 231.50869 -641.05188 280.38621 DYNA PROP> 21.11925 -407.45136 238.40386 2.09184 -115.28895 DYNA INTERN> 78.83146 112.45161 0.00000 36.93268 36.83192 DYNA EXTERN> -162.98163 -475.05815 0.00000 -268.05976 0.00000 DYNA PRESS> 0.00000 76.85930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54320 231.50869 -641.05188 280.38621 DYNA PROP> 21.11925 -407.90063 238.40386 1.64256 -115.28895 DYNA INTERN> 78.83146 112.45161 0.00000 36.93268 36.83192 DYNA EXTERN> -162.98163 -475.05815 0.00000 -268.05976 0.00000 DYNA PRESS> 0.00000 76.85930 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 -409.75888 229.87947 -639.63835 278.41302 DYNA PROP> 20.98102 -407.57372 236.73201 2.18516 93.06394 DYNA INTERN> 83.72985 105.52134 0.00000 39.10659 31.84502 DYNA EXTERN> -161.69608 -463.08885 0.00000 -275.05623 0.00000 DYNA PRESS> 0.00000 -62.04263 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 -409.79799 238.50728 -648.30527 288.86239 DYNA PROP> 21.41186 -407.54098 245.44521 2.25700 375.68591 DYNA INTERN> 79.14658 114.56598 0.00000 33.20580 39.33210 DYNA EXTERN> -160.49324 -485.45262 0.00000 -268.60987 0.00000 DYNA PRESS> 0.00000 -250.45727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79799 238.50728 -648.30527 288.86239 DYNA PROP> 21.41186 -405.50830 245.44521 4.28969 375.68591 DYNA INTERN> 79.14658 114.56598 0.00000 33.20580 39.33210 DYNA EXTERN> -160.49324 -485.45262 0.00000 -268.60987 0.00000 DYNA PRESS> 0.00000 -250.45727 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 -409.15479 225.39927 -634.55406 272.98693 DYNA PROP> 22.16082 -407.60334 232.89948 1.55145 93.79072 DYNA INTERN> 89.31846 110.55766 0.00000 29.78752 41.77990 DYNA EXTERN> -161.60960 -477.97477 0.00000 -266.41323 0.00000 DYNA PRESS> 0.00000 -62.52715 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 -409.65804 249.56858 -659.22662 302.25902 DYNA PROP> 20.77824 -407.34450 256.29754 2.31355 115.32584 DYNA INTERN> 84.80892 112.08188 0.00000 34.76439 33.46241 DYNA EXTERN> -178.87591 -478.09433 0.00000 -267.37398 0.00000 DYNA PRESS> 0.00000 -76.88389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.74528 241.51724 -651.26252 292.50783 AVER PROP> 20.82758 -407.51019 248.22314 2.23509 246.90571 AVER INTERN> 78.82190 109.22666 0.00000 37.49977 33.70907 AVER EXTERN> -163.01873 -479.28618 0.00000 -268.21502 0.00000 AVER PRESS> 0.00000 -164.60381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1118.00000 0.37591 9.19356 9.41493 11.13456 FLUC PROP> 0.63944 0.07070 8.99110 0.40470 256.24454 FLUC INTERN> 6.15049 6.83856 0.00000 4.79310 3.93004 FLUC EXTERN> 7.69098 7.38107 0.00000 2.70659 0.00000 FLUC PRESS> 0.00000 170.82969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.50558218E-05 5.50558218E-05 E AT STEP 0 : -407.53775 -407.53775 CORR. COEFFICIENT : 0.22480841 0.22480841 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.65804 249.56858 -659.22662 302.25902 DYNA PROP> 20.77824 -406.12008 256.29754 3.53796 115.32584 DYNA INTERN> 84.80892 112.08188 0.00000 34.76439 33.46241 DYNA EXTERN> -178.87591 -478.09433 0.00000 -267.37398 0.00000 DYNA PRESS> 0.00000 -76.88389 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 -409.85667 247.24562 -657.10229 299.44562 DYNA PROP> 20.50348 -407.35671 253.88364 2.49995 148.77540 DYNA INTERN> 70.85138 96.76422 0.00000 40.29719 41.42137 DYNA EXTERN> -157.85725 -483.82363 0.00000 -264.75557 0.00000 DYNA PRESS> 0.00000 -99.18360 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 -409.61185 235.13257 -644.74442 284.77519 DYNA PROP> 21.19411 -407.34017 242.00759 2.27168 704.62012 DYNA INTERN> 81.08223 117.30514 0.00000 44.12457 33.88272 DYNA EXTERN> -177.95855 -476.78009 0.00000 -266.40044 0.00000 DYNA PRESS> 0.00000 -469.74675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.61185 235.13257 -644.74442 284.77519 DYNA PROP> 21.19411 -406.37029 242.00759 3.24157 704.62012 DYNA INTERN> 81.08223 117.30514 0.00000 44.12457 33.88272 DYNA EXTERN> -177.95855 -476.78009 0.00000 -266.40044 0.00000 DYNA PRESS> 0.00000 -469.74675 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 -410.06922 254.68906 -664.75827 308.46056 DYNA PROP> 20.54682 -407.47102 261.26747 2.59820 -11.39101 DYNA INTERN> 77.96683 95.12669 0.00000 43.13384 31.77691 DYNA EXTERN> -155.16308 -490.98303 0.00000 -266.61643 0.00000 DYNA PRESS> 0.00000 7.59401 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 -410.07247 250.81308 -660.88555 303.76627 DYNA PROP> 20.03674 -407.45523 257.22972 2.61724 241.20181 DYNA INTERN> 70.79598 110.23383 0.00000 41.79044 40.23223 DYNA EXTERN> -166.05689 -488.40242 0.00000 -269.47873 0.00000 DYNA PRESS> 0.00000 -160.80120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.07247 250.81308 -660.88555 303.76627 DYNA PROP> 20.03674 -407.39093 257.22972 2.68154 241.20181 DYNA INTERN> 70.79598 110.23383 0.00000 41.79044 40.23223 DYNA EXTERN> -166.05689 -488.40242 0.00000 -269.47873 0.00000 DYNA PRESS> 0.00000 -160.80120 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 -409.40134 234.97088 -644.37222 284.57937 DYNA PROP> 20.58254 -407.18095 241.79473 2.22039 446.13290 DYNA INTERN> 76.58522 113.52635 0.00000 34.43436 45.20774 DYNA EXTERN> -167.08763 -481.76418 0.00000 -265.27408 0.00000 DYNA PRESS> 0.00000 -297.42193 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 -409.92637 254.13994 -664.06631 307.79551 DYNA PROP> 20.24913 -407.26944 260.45522 2.65693 370.80023 DYNA INTERN> 77.91796 93.31920 0.00000 39.62186 30.93770 DYNA EXTERN> -155.84133 -483.22114 0.00000 -266.80056 0.00000 DYNA PRESS> 0.00000 -247.20015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.92637 254.13994 -664.06631 307.79551 DYNA PROP> 20.24913 -408.74812 260.45522 1.17825 370.80023 DYNA INTERN> 77.91796 93.31920 0.00000 39.62186 30.93770 DYNA EXTERN> -155.84133 -483.22114 0.00000 -266.80056 0.00000 DYNA PRESS> 0.00000 -247.20015 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 -409.64908 249.53500 -659.18408 302.21835 DYNA PROP> 20.42768 -407.21218 256.19129 2.43690 133.03215 DYNA INTERN> 78.60892 109.26317 0.00000 34.06324 32.98922 DYNA EXTERN> -155.93110 -491.79682 0.00000 -266.38071 0.00000 DYNA PRESS> 0.00000 -88.68810 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 -410.18468 252.33204 -662.51671 305.60592 DYNA PROP> 20.61325 -407.44372 258.70377 2.74096 -40.59478 DYNA INTERN> 71.99672 98.45397 0.00000 35.27099 44.75744 DYNA EXTERN> -167.95259 -477.12652 0.00000 -267.91672 0.00000 DYNA PRESS> 0.00000 27.06319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18468 252.33204 -662.51671 305.60592 DYNA PROP> 20.61325 -409.51363 258.70377 0.67104 -40.59478 DYNA INTERN> 71.99672 98.45397 0.00000 35.27099 44.75744 DYNA EXTERN> -167.95259 -477.12652 0.00000 -267.91672 0.00000 DYNA PRESS> 0.00000 27.06319 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 -409.76426 244.32006 -654.08432 295.90240 DYNA PROP> 21.00686 -407.27295 251.02129 2.49131 302.65045 DYNA INTERN> 83.71315 98.50471 0.00000 44.68368 33.75702 DYNA EXTERN> -158.61703 -488.36709 0.00000 -267.75876 0.00000 DYNA PRESS> 0.00000 -201.76696 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 -409.94628 237.30015 -647.24643 287.40041 DYNA PROP> 20.46117 -407.46873 243.92315 2.47754 90.18964 DYNA INTERN> 81.90761 96.58559 0.00000 37.29387 44.44672 DYNA EXTERN> -166.59632 -469.16707 0.00000 -271.71683 0.00000 DYNA PRESS> 0.00000 -60.12643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.62557 242.33611 -651.96169 293.49959 AVER PROP> 20.81189 -407.35728 249.14242 2.26829 227.17727 AVER INTERN> 78.63077 108.81316 0.00000 38.27565 35.52287 AVER EXTERN> -164.15264 -482.20943 0.00000 -266.84206 0.00000 AVER PRESS> 0.00000 -151.45151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1120.00000 0.39433 8.35578 8.61062 10.11990 FLUC PROP> 0.63072 0.10296 8.12301 0.41504 262.04957 FLUC INTERN> 6.20193 6.80421 0.00000 4.31731 4.47512 FLUC EXTERN> 6.52498 5.70568 0.00000 1.99052 0.00000 FLUC PRESS> 0.00000 174.69972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.23848859E-04 1.23848859E-04 E AT STEP 0 : -407.41927 -407.41927 CORR. COEFFICIENT : 0.34723922 0.34723922 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94628 237.30015 -647.24643 287.40041 DYNA PROP> 20.46117 -408.26010 243.92315 1.68618 90.18964 DYNA INTERN> 81.90761 96.58559 0.00000 37.29387 44.44672 DYNA EXTERN> -166.59632 -469.16707 0.00000 -271.71683 0.00000 DYNA PRESS> 0.00000 -60.12643 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 -409.68030 235.40162 -645.08191 285.10104 DYNA PROP> 21.26162 -407.58599 242.55400 2.09431 -57.11477 DYNA INTERN> 74.54284 99.64505 0.00000 46.74428 43.61497 DYNA EXTERN> -156.93724 -482.74379 0.00000 -269.94803 0.00000 DYNA PRESS> 0.00000 38.07651 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 -409.54454 237.95621 -647.50075 288.19498 DYNA PROP> 21.89538 -407.66798 245.35259 1.87657 447.34120 DYNA INTERN> 82.69344 112.53048 0.00000 40.67550 25.63418 DYNA EXTERN> -160.04868 -475.65510 0.00000 -273.33056 0.00000 DYNA PRESS> 0.00000 -298.22747 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> 560200 1120.40000 -409.54454 237.95621 -647.50075 288.19498 DYNA PROP> 21.89538 -407.42949 245.35259 2.11505 447.34120 DYNA INTERN> 82.69344 112.53048 0.00000 40.67550 25.63418 DYNA EXTERN> -160.04868 -475.65510 0.00000 -273.33056 0.00000 DYNA PRESS> 0.00000 -298.22747 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 -409.55110 235.00827 -644.55937 284.62465 DYNA PROP> 21.55029 -407.60104 242.31717 1.95006 219.14346 DYNA INTERN> 82.49789 104.57230 0.00000 41.58666 38.01919 DYNA EXTERN> -153.61713 -487.72324 0.00000 -269.89503 0.00000 DYNA PRESS> 0.00000 -146.09564 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 -409.73934 249.36127 -659.10061 302.00794 DYNA PROP> 20.90871 -407.55352 256.50323 2.18582 613.58270 DYNA INTERN> 80.18488 101.48703 0.00000 38.97829 33.31754 DYNA EXTERN> -147.63052 -495.39909 0.00000 -270.03874 0.00000 DYNA PRESS> 0.00000 -409.05514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73934 249.36127 -659.10061 302.00794 DYNA PROP> 20.90871 -407.71299 256.50323 2.02635 613.58270 DYNA INTERN> 80.18488 101.48703 0.00000 38.97829 33.31754 DYNA EXTERN> -147.63052 -495.39909 0.00000 -270.03874 0.00000 DYNA PRESS> 0.00000 -409.05514 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 -409.79069 229.41885 -639.20954 277.85516 DYNA PROP> 21.10341 -407.65312 236.53209 2.13757 -54.01761 DYNA INTERN> 83.66525 122.81733 0.00000 36.45371 38.68681 DYNA EXTERN> -155.06295 -492.48391 0.00000 -273.28578 0.00000 DYNA PRESS> 0.00000 36.01174 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 -409.12522 228.86394 -637.98916 277.18309 DYNA PROP> 22.09855 -407.41290 236.28098 1.71233 160.29873 DYNA INTERN> 85.09840 112.95647 0.00000 34.14553 34.76935 DYNA EXTERN> -161.80205 -477.28297 0.00000 -265.87389 0.00000 DYNA PRESS> 0.00000 -106.86582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.12522 228.86394 -637.98916 277.18309 DYNA PROP> 22.09855 -404.28380 236.28098 4.84142 160.29873 DYNA INTERN> 85.09840 112.95647 0.00000 34.14553 34.76935 DYNA EXTERN> -161.80205 -477.28297 0.00000 -265.87389 0.00000 DYNA PRESS> 0.00000 -106.86582 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 -409.56218 235.49362 -645.05580 285.21247 DYNA PROP> 20.97276 -407.39838 242.21270 2.16380 468.54200 DYNA INTERN> 83.49522 103.10420 0.00000 44.34436 37.07895 DYNA EXTERN> -164.43234 -484.36658 0.00000 -264.27960 0.00000 DYNA PRESS> 0.00000 -312.36133 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 -409.84103 244.07252 -653.91355 295.60260 DYNA PROP> 20.30444 -407.26630 250.39323 2.57473 -49.18743 DYNA INTERN> 78.48260 92.81502 0.00000 35.43300 38.56499 DYNA EXTERN> -143.95194 -488.17899 0.00000 -267.07824 0.00000 DYNA PRESS> 0.00000 32.79162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03486 OLD TEMPERATURE - 295.6026 NEW TEMPERATURE - 316.5700 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9273609 VELOCITY : 9.49825758E-15 -2.10371208E-14 -2.10218073E-03 ANGULAR MOMENTUM : -591.89307 269.24817 2.17295505E-10 KINETIC ENERGY : 7.77146525E-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> 560800 1121.60000 -392.91672 260.99683 -653.91355 316.10007 DYNA PROP> 20.30444 -390.80552 267.32302 2.11120 -46.89478 DYNA INTERN> 78.48260 92.81502 0.00000 35.43300 38.56499 DYNA EXTERN> -143.95194 -488.17899 0.00000 -267.07824 0.00000 DYNA PRESS> 0.00000 31.26318 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 -392.27577 252.08578 -644.36155 305.30766 DYNA PROP> 20.84352 -390.12762 259.00983 2.14815 120.19299 DYNA INTERN> 76.36312 113.31793 0.00000 29.25142 35.57414 DYNA EXTERN> -157.18128 -472.47133 0.00000 -269.21555 0.00000 DYNA PRESS> 0.00000 -80.12866 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 -392.40526 238.91947 -631.32473 289.36161 DYNA PROP> 20.52464 -390.14534 245.88352 2.25992 271.85004 DYNA INTERN> 75.69369 130.47172 0.00000 39.10048 33.12138 DYNA EXTERN> -165.97885 -470.09176 0.00000 -273.64141 0.00000 DYNA PRESS> 0.00000 -181.23336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.33318 243.44102 -649.77420 294.83777 AVER PROP> 20.82514 -404.04366 250.31110 2.28952 259.81341 AVER INTERN> 79.00350 109.49418 0.00000 37.77856 36.03652 AVER EXTERN> -161.70178 -480.38933 0.00000 -269.99585 0.00000 AVER PRESS> 0.00000 -173.20894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1122.00000 6.96901 8.96104 9.23913 10.85295 FLUC PROP> 0.66786 6.95139 8.75339 0.40996 272.33840 FLUC INTERN> 6.68180 7.21099 0.00000 4.85977 4.05032 FLUC EXTERN> 7.80899 7.74901 0.00000 2.90957 0.00000 FLUC PRESS> 0.00000 181.55893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68861479E-02 1.68861479E-02 E AT STEP 0 : -412.49518 -412.49518 CORR. COEFFICIENT : 0.70124263 0.70124263 VELOCITIES HAVE BEEN SCALED - 0.98947 OLD TEMPERATURE - 289.3616 NEW TEMPERATURE - 283.2972 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9261595 VELOCITY : -9.27404538E-16 9.46344045E-16 7.79473012E-04 ANGULAR MOMENTUM : -8.8817795 16.493071 9.75252211E-12 KINETIC ENERGY : 1.06847650E-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> 561000 1122.00000 -397.41400 233.91073 -631.32473 283.29539 DYNA PROP> 20.52464 -395.09306 240.87389 2.32094 271.30889 DYNA INTERN> 75.69369 130.47172 0.00000 39.10048 33.12138 DYNA EXTERN> -165.97885 -470.09176 0.00000 -273.64141 0.00000 DYNA PRESS> 0.00000 -180.87259 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 -397.55833 249.08936 -646.64770 301.67862 DYNA PROP> 20.91620 -395.12984 255.85965 2.42850 558.30928 DYNA INTERN> 84.17093 103.32215 0.00000 35.55404 34.58954 DYNA EXTERN> -161.49722 -471.31128 0.00000 -271.47585 0.00000 DYNA PRESS> 0.00000 -372.20619 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 -398.10110 258.68926 -656.79037 313.30532 DYNA PROP> 20.23029 -394.97891 264.92966 3.12219 568.63287 DYNA INTERN> 80.73406 99.07185 0.00000 38.18275 39.65238 DYNA EXTERN> -163.23502 -480.61452 0.00000 -270.58187 0.00000 DYNA PRESS> 0.00000 -379.08858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.10110 258.68926 -656.79037 313.30532 DYNA PROP> 20.23029 -397.73304 264.92966 0.36806 568.63287 DYNA INTERN> 80.73406 99.07185 0.00000 38.18275 39.65238 DYNA EXTERN> -163.23502 -480.61452 0.00000 -270.58187 0.00000 DYNA PRESS> 0.00000 -379.08858 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 -397.81595 239.90337 -637.71932 290.55324 DYNA PROP> 20.95645 -395.02193 246.68834 2.79402 167.89886 DYNA INTERN> 81.56896 115.83795 0.00000 30.98020 29.05726 DYNA EXTERN> -154.01350 -470.95250 0.00000 -270.19769 0.00000 DYNA PRESS> 0.00000 -111.93258 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 -398.10035 260.68485 -658.78520 315.72223 DYNA PROP> 20.75608 -395.27703 267.27788 2.82332 -106.82990 DYNA INTERN> 84.04797 115.50638 0.00000 32.81065 31.63788 DYNA EXTERN> -166.43847 -483.47028 0.00000 -272.87932 0.00000 DYNA PRESS> 0.00000 71.21993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.10035 260.68485 -658.78520 315.72223 DYNA PROP> 20.75608 -397.95521 267.27788 0.14514 -106.82990 DYNA INTERN> 84.04797 115.50638 0.00000 32.81065 31.63788 DYNA EXTERN> -166.43847 -483.47028 0.00000 -272.87932 0.00000 DYNA PRESS> 0.00000 71.21993 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 -397.31207 236.52084 -633.83292 286.45657 DYNA PROP> 22.15116 -395.54150 244.28125 1.77058 20.25603 DYNA INTERN> 82.06119 115.49704 0.00000 31.05141 33.65992 DYNA EXTERN> -153.09421 -468.94095 0.00000 -274.06732 0.00000 DYNA PRESS> 0.00000 -13.50402 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 -398.33393 256.41476 -654.74869 310.55061 DYNA PROP> 21.33719 -395.64823 263.47687 2.68570 463.89870 DYNA INTERN> 89.39921 100.08624 0.00000 34.19029 28.74764 DYNA EXTERN> -156.25582 -479.42105 0.00000 -271.49520 0.00000 DYNA PRESS> 0.00000 -309.26580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.33393 256.41476 -654.74869 310.55061 DYNA PROP> 21.33719 -396.19723 263.47687 2.13670 463.89870 DYNA INTERN> 89.39921 100.08624 0.00000 34.19029 28.74764 DYNA EXTERN> -156.25582 -479.42105 0.00000 -271.49520 0.00000 DYNA PRESS> 0.00000 -309.26580 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 -398.20292 259.99058 -658.19351 314.88138 DYNA PROP> 20.61110 -395.54729 266.89308 2.65564 92.13284 DYNA INTERN> 74.13613 104.72222 0.00000 43.48411 30.89981 DYNA EXTERN> -151.44463 -489.43586 0.00000 -270.55530 0.00000 DYNA PRESS> 0.00000 -61.42189 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 -397.34752 238.64181 -635.98933 289.02533 DYNA PROP> 22.44630 -395.40409 246.42702 1.94342 95.33092 DYNA INTERN> 84.63652 128.43419 0.00000 36.79436 33.99782 DYNA EXTERN> -162.27772 -485.64069 0.00000 -271.93380 0.00000 DYNA PRESS> 0.00000 -63.55395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.34752 238.64181 -635.98933 289.02533 DYNA PROP> 22.44630 -395.60627 246.42702 1.74125 95.33092 DYNA INTERN> 84.63652 128.43419 0.00000 36.79436 33.99782 DYNA EXTERN> -162.27772 -485.64069 0.00000 -271.93380 0.00000 DYNA PRESS> 0.00000 -63.55395 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 -398.26974 250.60331 -648.87305 303.51220 DYNA PROP> 21.07732 -395.36178 257.44402 2.90796 390.93293 DYNA INTERN> 83.25053 111.93730 0.00000 36.30883 31.96906 DYNA EXTERN> -151.53324 -489.88945 0.00000 -270.91608 0.00000 DYNA PRESS> 0.00000 -260.62195 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 -396.79868 223.57348 -620.37216 270.77568 DYNA PROP> 22.51315 -395.23256 231.48878 1.56612 -286.62072 DYNA INTERN> 89.10119 122.63732 0.00000 39.95446 28.61919 DYNA EXTERN> -147.92652 -485.03933 0.00000 -267.71849 0.00000 DYNA PRESS> 0.00000 191.08048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.70915 247.23048 -644.93963 299.42729 AVER PROP> 21.27884 -395.32740 254.37497 2.38174 256.00266 AVER INTERN> 83.09454 112.56037 0.00000 35.68349 33.47871 AVER EXTERN> -159.02533 -478.76469 0.00000 -271.96671 0.00000 AVER PRESS> 0.00000 -170.66844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1124.00000 0.48272 8.64894 8.95861 10.47496 FLUC PROP> 0.73576 0.19426 8.39639 0.46451 255.54537 FLUC INTERN> 6.85865 7.13124 0.00000 3.91095 4.19476 FLUC EXTERN> 7.47006 8.59106 0.00000 1.77427 0.00000 FLUC PRESS> 0.00000 170.36358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.20418329E-04 -4.20418329E-04 E AT STEP 0 : -395.11699 -395.11699 CORR. COEFFICIENT : -0.62474065 -0.62474065 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.79868 223.57348 -620.37216 270.77568 DYNA PROP> 22.51315 -392.97160 231.48878 3.82709 -286.62072 DYNA INTERN> 89.10119 122.63732 0.00000 39.95446 28.61919 DYNA EXTERN> -147.92652 -485.03933 0.00000 -267.71849 0.00000 DYNA PRESS> 0.00000 191.08048 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 -398.38119 261.58914 -659.97033 316.81743 DYNA PROP> 20.87034 -395.23627 268.01698 3.14492 263.50060 DYNA INTERN> 78.85692 104.60924 0.00000 40.14588 33.83962 DYNA EXTERN> -158.22319 -485.26414 0.00000 -273.93466 0.00000 DYNA PRESS> 0.00000 -175.66707 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 -397.61889 248.80938 -646.42827 301.33954 DYNA PROP> 22.05835 -395.41318 256.08333 2.20571 191.11537 DYNA INTERN> 97.42434 103.27006 0.00000 40.27562 30.92272 DYNA EXTERN> -163.23926 -481.85054 0.00000 -273.23122 0.00000 DYNA PRESS> 0.00000 -127.41024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.61889 248.80938 -646.42827 301.33954 DYNA PROP> 22.05835 -395.98455 256.08333 1.63434 191.11537 DYNA INTERN> 97.42434 103.27006 0.00000 40.27562 30.92272 DYNA EXTERN> -163.23926 -481.85054 0.00000 -273.23122 0.00000 DYNA PRESS> 0.00000 -127.41024 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 -397.22982 238.29269 -635.52251 288.60250 DYNA PROP> 22.59238 -395.36808 245.96603 1.86174 157.12646 DYNA INTERN> 90.89947 120.16178 0.00000 41.38973 29.28603 DYNA EXTERN> -165.12622 -479.58755 0.00000 -272.54575 0.00000 DYNA PRESS> 0.00000 -104.75097 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 -397.49210 243.11780 -640.60989 294.44631 DYNA PROP> 21.52007 -395.49218 250.48629 1.99992 319.95915 DYNA INTERN> 81.30024 111.22763 0.00000 34.05803 33.85372 DYNA EXTERN> -152.49173 -473.04060 0.00000 -275.51720 0.00000 DYNA PRESS> 0.00000 -213.30610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.49210 243.11780 -640.60989 294.44631 DYNA PROP> 21.52007 -397.31201 250.48629 0.18009 319.95915 DYNA INTERN> 81.30024 111.22763 0.00000 34.05803 33.85372 DYNA EXTERN> -152.49173 -473.04060 0.00000 -275.51720 0.00000 DYNA PRESS> 0.00000 -213.30610 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 -397.38291 233.14171 -630.52462 282.36401 DYNA PROP> 21.95454 -395.40667 240.60124 1.97624 472.36020 DYNA INTERN> 88.52536 123.78288 0.00000 30.24096 33.88882 DYNA EXTERN> -157.63832 -469.85304 0.00000 -279.47127 0.00000 DYNA PRESS> 0.00000 -314.90680 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 -397.99965 245.40585 -643.40550 297.21743 DYNA PROP> 20.34760 -395.35271 252.19054 2.64694 688.83930 DYNA INTERN> 70.81348 116.17136 0.00000 29.99010 41.97284 DYNA EXTERN> -155.56325 -473.07839 0.00000 -273.71163 0.00000 DYNA PRESS> 0.00000 -459.22620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.99965 245.40585 -643.40550 297.21743 DYNA PROP> 20.34760 -392.82868 252.19054 5.17096 688.83930 DYNA INTERN> 70.81348 116.17136 0.00000 29.99010 41.97284 DYNA EXTERN> -155.56325 -473.07839 0.00000 -273.71163 0.00000 DYNA PRESS> 0.00000 -459.22620 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 -397.44681 237.48401 -634.93082 287.62308 DYNA PROP> 21.79653 -395.17998 244.67132 2.26683 225.50386 DYNA INTERN> 87.74527 109.19289 0.00000 37.03216 32.91274 DYNA EXTERN> -161.07839 -472.48043 0.00000 -268.25507 0.00000 DYNA PRESS> 0.00000 -150.33591 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 -397.51748 253.11264 -650.63012 306.55133 DYNA PROP> 21.84020 -395.35206 260.43602 2.16542 307.90536 DYNA INTERN> 80.50531 114.90227 0.00000 37.16720 30.36839 DYNA EXTERN> -164.08859 -477.19537 0.00000 -272.28933 0.00000 DYNA PRESS> 0.00000 -205.27024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.51748 253.11264 -650.63012 306.55133 DYNA PROP> 21.84020 -393.80673 260.43602 3.71075 307.90536 DYNA INTERN> 80.50531 114.90227 0.00000 37.16720 30.36839 DYNA EXTERN> -164.08859 -477.19537 0.00000 -272.28933 0.00000 DYNA PRESS> 0.00000 -205.27024 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 -397.69313 239.15061 -636.84373 289.64154 DYNA PROP> 21.90142 -395.39341 246.45256 2.29971 84.26377 DYNA INTERN> 80.05805 115.41943 0.00000 37.26107 39.03035 DYNA EXTERN> -151.82055 -486.21400 0.00000 -270.57808 0.00000 DYNA PRESS> 0.00000 -56.17585 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 -397.69008 244.36252 -642.05260 295.95383 DYNA PROP> 21.99954 -395.60314 251.77724 2.08693 212.32551 DYNA INTERN> 83.58689 102.52978 0.00000 58.28364 35.17348 DYNA EXTERN> -166.82285 -483.58073 0.00000 -271.22280 0.00000 DYNA PRESS> 0.00000 -141.55034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.72152 245.78881 -643.51033 297.68124 AVER PROP> 21.48124 -395.34046 252.93375 2.38106 269.83493 AVER INTERN> 83.45638 109.76283 0.00000 38.50560 33.09014 AVER EXTERN> -157.96066 -477.78549 0.00000 -272.57915 0.00000 AVER PRESS> 0.00000 -179.88995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1126.00000 0.38095 8.62214 8.85850 10.44250 FLUC PROP> 0.60896 0.09317 8.41585 0.40280 287.84325 FLUC INTERN> 6.24417 7.51049 0.00000 6.49657 3.89456 FLUC EXTERN> 6.89854 8.39410 0.00000 2.71894 0.00000 FLUC PRESS> 0.00000 191.89550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.98262836E-05 -8.98262836E-05 E AT STEP 0 : -395.29550 -395.29550 CORR. COEFFICIENT : -0.27832102 -0.27832102 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.69008 244.36252 -642.05260 295.95383 DYNA PROP> 21.99954 -397.17792 251.77724 0.51216 212.32551 DYNA INTERN> 83.58689 102.52978 0.00000 58.28364 35.17348 DYNA EXTERN> -166.82285 -483.58073 0.00000 -271.22280 0.00000 DYNA PRESS> 0.00000 -141.55034 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 -397.92772 244.10505 -642.03277 295.64199 DYNA PROP> 21.89387 -395.40362 251.23497 2.52410 341.74771 DYNA INTERN> 97.72305 107.95472 0.00000 41.99534 26.50987 DYNA EXTERN> -159.24491 -483.65508 0.00000 -273.31577 0.00000 DYNA PRESS> 0.00000 -227.83181 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 -396.78300 243.58253 -640.36554 295.00916 DYNA PROP> 23.12597 -395.45184 251.90564 1.33116 -222.06098 DYNA INTERN> 88.17467 104.45780 0.00000 43.54153 30.58822 DYNA EXTERN> -155.66041 -482.82279 0.00000 -268.64456 0.00000 DYNA PRESS> 0.00000 148.04066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.78300 243.58253 -640.36554 295.00916 DYNA PROP> 23.12597 -392.87297 251.90564 3.91003 -222.06098 DYNA INTERN> 88.17467 104.45780 0.00000 43.54153 30.58822 DYNA EXTERN> -155.66041 -482.82279 0.00000 -268.64456 0.00000 DYNA PRESS> 0.00000 148.04066 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 -398.31059 251.44034 -649.75093 304.52595 DYNA PROP> 20.15978 -395.18012 258.02102 3.13047 298.77696 DYNA INTERN> 70.55177 114.24223 0.00000 37.86880 44.34833 DYNA EXTERN> -157.90858 -487.92753 0.00000 -270.92595 0.00000 DYNA PRESS> 0.00000 -199.18464 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 -397.67147 257.24150 -654.91296 311.55189 DYNA PROP> 21.62845 -395.29691 264.49447 2.37455 -102.77998 DYNA INTERN> 73.95138 119.98017 0.00000 31.97524 28.41614 DYNA EXTERN> -154.39840 -486.54107 0.00000 -268.29643 0.00000 DYNA PRESS> 0.00000 68.51999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98470 OLD TEMPERATURE - 311.5519 NEW TEMPERATURE - 302.0916 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8502444 VELOCITY : -1.95979708E-14 -9.72799381E-15 3.29328951E-03 ANGULAR MOMENTUM : -97.780083 225.28803 -2.02267995E-10 KINETIC ENERGY : 1.90731590E-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> 563400 1126.80000 -405.57203 249.34094 -654.91296 301.98331 DYNA PROP> 21.62845 -403.15517 256.59224 2.41686 -103.54098 DYNA INTERN> 73.95138 119.98017 0.00000 31.97524 28.41614 DYNA EXTERN> -154.39840 -486.54107 0.00000 -268.29643 0.00000 DYNA PRESS> 0.00000 69.02732 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 -405.71000 250.76935 -656.47935 303.71331 DYNA PROP> 21.07499 -403.29245 257.63780 2.41755 268.31097 DYNA INTERN> 78.53618 110.67583 0.00000 31.03656 33.65177 DYNA EXTERN> -158.13417 -482.48185 0.00000 -269.76366 0.00000 DYNA PRESS> 0.00000 -178.87398 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 -405.60462 244.00384 -649.60846 295.51941 DYNA PROP> 21.34168 -403.33968 250.91609 2.26494 580.95392 DYNA INTERN> 84.03144 97.71208 0.00000 30.80535 41.34257 DYNA EXTERN> -161.42602 -472.73843 0.00000 -269.33545 0.00000 DYNA PRESS> 0.00000 -387.30261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.60462 244.00384 -649.60846 295.51941 DYNA PROP> 21.34168 -400.83560 250.91609 4.76902 580.95392 DYNA INTERN> 84.03144 97.71208 0.00000 30.80535 41.34257 DYNA EXTERN> -161.42602 -472.73843 0.00000 -269.33545 0.00000 DYNA PRESS> 0.00000 -387.30261 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 -405.80821 243.31843 -649.12665 294.68930 DYNA PROP> 20.40122 -403.45211 249.88315 2.35610 128.19675 DYNA INTERN> 72.49680 127.74060 0.00000 35.80371 33.31204 DYNA EXTERN> -167.10801 -478.24192 0.00000 -273.12986 0.00000 DYNA PRESS> 0.00000 -85.46450 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 -405.71275 241.77406 -647.48680 292.81887 DYNA PROP> 21.19429 -403.60984 248.81929 2.10291 272.81947 DYNA INTERN> 83.74985 103.73605 0.00000 40.14943 32.32783 DYNA EXTERN> -152.00635 -481.77866 0.00000 -273.66496 0.00000 DYNA PRESS> 0.00000 -181.87964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71275 241.77406 -647.48680 292.81887 DYNA PROP> 21.19429 -402.75655 248.81929 2.95620 272.81947 DYNA INTERN> 83.74985 103.73605 0.00000 40.14943 32.32783 DYNA EXTERN> -152.00635 -481.77866 0.00000 -273.66496 0.00000 DYNA PRESS> 0.00000 -181.87964 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 -405.84025 241.14350 -646.98375 292.05519 DYNA PROP> 21.44486 -403.71671 248.33423 2.12354 32.89350 DYNA INTERN> 85.37265 115.83054 0.00000 40.10042 27.09720 DYNA EXTERN> -160.40861 -478.22786 0.00000 -276.74810 0.00000 DYNA PRESS> 0.00000 -21.92900 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 -405.84673 230.26789 -636.11462 278.88345 DYNA PROP> 21.64112 -403.72671 237.28657 2.12001 -10.97223 DYNA INTERN> 79.51817 116.90167 0.00000 40.55168 29.90315 DYNA EXTERN> -154.83985 -470.11780 0.00000 -278.03163 0.00000 DYNA PRESS> 0.00000 7.31482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.60213 246.67361 -649.27574 298.75285 AVER PROP> 21.33158 -400.25481 253.71500 2.34732 257.47109 AVER INTERN> 82.52344 109.33185 0.00000 38.81014 33.76963 AVER EXTERN> -160.79730 -480.75203 0.00000 -272.16148 0.00000 AVER PRESS> 0.00000 -171.64739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1128.00000 3.96013 9.23431 9.42452 11.18392 FLUC PROP> 0.84279 3.99473 8.99341 0.49798 263.43687 FLUC INTERN> 7.28850 7.53032 0.00000 5.51119 3.90418 FLUC EXTERN> 6.59113 8.57072 0.00000 2.90308 0.00000 FLUC PRESS> 0.00000 175.62458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18548109E-02 -1.18548109E-02 E AT STEP 0 : -394.32148 -394.32148 CORR. COEFFICIENT : -0.85667483 -0.85667483 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84673 230.26789 -636.11462 278.88345 DYNA PROP> 21.64112 -405.54141 237.28657 0.30531 -10.97223 DYNA INTERN> 79.51817 116.90167 0.00000 40.55168 29.90315 DYNA EXTERN> -154.83985 -470.11780 0.00000 -278.03163 0.00000 DYNA PRESS> 0.00000 7.31482 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 -405.77653 243.29550 -649.07203 294.66153 DYNA PROP> 21.87461 -403.61251 250.49077 2.16402 297.18320 DYNA INTERN> 84.78247 101.46618 0.00000 41.48860 31.35604 DYNA EXTERN> -157.37984 -480.00513 0.00000 -270.78035 0.00000 DYNA PRESS> 0.00000 -198.12214 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 -406.00322 248.84144 -654.84466 301.37836 DYNA PROP> 21.37573 -403.65220 255.74305 2.35102 438.34368 DYNA INTERN> 88.22119 98.17608 0.00000 34.29439 31.50064 DYNA EXTERN> -152.24363 -484.76404 0.00000 -270.02929 0.00000 DYNA PRESS> 0.00000 -292.22912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00322 248.84144 -654.84466 301.37836 DYNA PROP> 21.37573 -404.83202 255.74305 1.17120 438.34368 DYNA INTERN> 88.22119 98.17608 0.00000 34.29439 31.50064 DYNA EXTERN> -152.24363 -484.76404 0.00000 -270.02929 0.00000 DYNA PRESS> 0.00000 -292.22912 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 -405.24004 246.35440 -651.59443 298.36624 DYNA PROP> 22.16447 -403.56789 253.81965 1.67215 635.36135 DYNA INTERN> 82.49316 121.10028 0.00000 28.76240 32.99669 DYNA EXTERN> -167.79724 -479.96264 0.00000 -269.18708 0.00000 DYNA PRESS> 0.00000 -423.57423 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 -405.37139 226.47675 -631.84814 274.29190 DYNA PROP> 22.08689 -403.62483 233.77266 1.74656 173.28911 DYNA INTERN> 95.62898 108.30990 0.00000 32.95036 31.73626 DYNA EXTERN> -138.44431 -489.65900 0.00000 -272.37033 0.00000 DYNA PRESS> 0.00000 -115.52608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.37139 226.47675 -631.84814 274.29190 DYNA PROP> 22.08689 -406.05548 233.77266 -0.68409 173.28911 DYNA INTERN> 95.62898 108.30990 0.00000 32.95036 31.73626 DYNA EXTERN> -138.44431 -489.65900 0.00000 -272.37033 0.00000 DYNA PRESS> 0.00000 -115.52608 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 -406.02687 251.58156 -657.60843 304.69699 DYNA PROP> 21.15647 -403.59185 258.34991 2.43502 594.92567 DYNA INTERN> 97.14347 106.27320 0.00000 27.60240 28.24282 DYNA EXTERN> -164.39644 -479.54667 0.00000 -272.92720 0.00000 DYNA PRESS> 0.00000 -396.61711 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 -406.34485 245.96592 -652.31078 297.89575 DYNA PROP> 20.75521 -403.65575 252.59035 2.68911 160.96830 DYNA INTERN> 76.70939 115.67180 0.00000 38.82593 29.25776 DYNA EXTERN> -154.69386 -480.75865 0.00000 -277.32315 0.00000 DYNA PRESS> 0.00000 -107.31220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.34485 245.96592 -652.31078 297.89575 DYNA PROP> 20.75521 -405.24144 252.59035 1.10341 160.96830 DYNA INTERN> 76.70939 115.67180 0.00000 38.82593 29.25776 DYNA EXTERN> -154.69386 -480.75865 0.00000 -277.32315 0.00000 DYNA PRESS> 0.00000 -107.31220 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 -406.52508 246.83335 -653.35843 298.94631 DYNA PROP> 20.83198 -403.74795 253.34866 2.77713 555.95170 DYNA INTERN> 86.51981 108.72165 0.00000 41.70553 28.40061 DYNA EXTERN> -160.78972 -477.87600 0.00000 -280.04030 0.00000 DYNA PRESS> 0.00000 -370.63447 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 -406.30114 240.80140 -647.10254 291.64086 DYNA PROP> 21.06252 -403.82156 247.70575 2.47958 187.94776 DYNA INTERN> 77.01611 114.66079 0.00000 39.59961 37.09611 DYNA EXTERN> -158.94242 -474.91375 0.00000 -281.61898 0.00000 DYNA PRESS> 0.00000 -125.29850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30114 240.80140 -647.10254 291.64086 DYNA PROP> 21.06252 -407.60726 247.70575 -1.30612 187.94776 DYNA INTERN> 77.01611 114.66079 0.00000 39.59961 37.09611 DYNA EXTERN> -158.94242 -474.91375 0.00000 -281.61898 0.00000 DYNA PRESS> 0.00000 -125.29850 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 -406.19753 244.60080 -650.79832 296.24241 DYNA PROP> 20.49713 -403.69948 251.48807 2.49805 87.28311 DYNA INTERN> 78.34530 102.22274 0.00000 41.98009 32.88602 DYNA EXTERN> -157.34944 -469.13900 0.00000 -279.74403 0.00000 DYNA PRESS> 0.00000 -58.18874 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 -406.36851 252.53532 -658.90383 305.85211 DYNA PROP> 20.77941 -403.69931 259.13967 2.66920 601.31222 DYNA INTERN> 83.97684 104.85928 0.00000 39.20178 25.36215 DYNA EXTERN> -151.47573 -482.61663 0.00000 -278.21152 0.00000 DYNA PRESS> 0.00000 -400.87481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.97933 244.33738 -650.31671 295.92338 AVER PROP> 21.10493 -403.66636 251.27074 2.31297 249.94754 AVER INTERN> 81.58604 109.03309 0.00000 36.05379 32.66860 AVER EXTERN> -156.53877 -477.80573 0.00000 -275.31373 0.00000 AVER PRESS> 0.00000 -166.63169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1130.00000 0.41185 8.53637 8.78718 10.33862 FLUC PROP> 0.68243 0.11548 8.29220 0.43073 230.00169 FLUC INTERN> 6.34590 7.00376 0.00000 4.36793 3.88764 FLUC EXTERN> 6.53412 6.78777 0.00000 4.41345 0.00000 FLUC PRESS> 0.00000 153.33446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.83070414E-04 -2.83070414E-04 E AT STEP 0 : -403.52469 -403.52469 CORR. COEFFICIENT : -0.70763693 -0.70763693 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.36851 252.53532 -658.90383 305.85211 DYNA PROP> 20.77941 -401.59241 259.13967 4.77609 601.31222 DYNA INTERN> 83.97684 104.85928 0.00000 39.20178 25.36215 DYNA EXTERN> -151.47573 -482.61663 0.00000 -278.21152 0.00000 DYNA PRESS> 0.00000 -400.87481 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 -406.28049 252.16872 -658.44921 305.40812 DYNA PROP> 20.54666 -403.62510 258.47979 2.65539 261.13100 DYNA INTERN> 72.13334 96.35277 0.00000 41.01940 43.75859 DYNA EXTERN> -158.86089 -473.56416 0.00000 -279.28827 0.00000 DYNA PRESS> 0.00000 -174.08733 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 -406.07097 245.80081 -651.87177 297.69577 DYNA PROP> 20.14906 -403.53021 252.11791 2.54075 -169.17762 DYNA INTERN> 66.43894 111.67820 0.00000 40.26895 33.52317 DYNA EXTERN> -155.39338 -471.14847 0.00000 -277.23919 0.00000 DYNA PRESS> 0.00000 112.78508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07097 245.80081 -651.87177 297.69577 DYNA PROP> 20.14906 -402.88433 252.11791 3.18663 -169.17762 DYNA INTERN> 66.43894 111.67820 0.00000 40.26895 33.52317 DYNA EXTERN> -155.39338 -471.14847 0.00000 -277.23919 0.00000 DYNA PRESS> 0.00000 112.78508 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 -405.75815 243.19768 -648.95583 294.54305 DYNA PROP> 21.25581 -403.50021 249.99046 2.25794 341.95182 DYNA INTERN> 81.29679 105.09672 0.00000 33.78362 38.66995 DYNA EXTERN> -151.12654 -482.82710 0.00000 -273.84928 0.00000 DYNA PRESS> 0.00000 -227.96788 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 -406.21392 240.68310 -646.89702 291.49758 DYNA PROP> 20.65461 -403.60845 247.22292 2.60547 -141.96133 DYNA INTERN> 78.49655 102.94041 0.00000 43.92521 28.60062 DYNA EXTERN> -132.49442 -495.70225 0.00000 -272.66315 0.00000 DYNA PRESS> 0.00000 94.64089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.21392 240.68310 -646.89702 291.49758 DYNA PROP> 20.65461 -405.36318 247.22292 0.85074 -141.96133 DYNA INTERN> 78.49655 102.94041 0.00000 43.92521 28.60062 DYNA EXTERN> -132.49442 -495.70225 0.00000 -272.66315 0.00000 DYNA PRESS> 0.00000 94.64089 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 -405.86726 250.01711 -655.88437 302.80225 DYNA PROP> 21.11989 -403.51200 256.86010 2.35525 275.11484 DYNA INTERN> 83.73276 110.02529 0.00000 36.54910 35.05892 DYNA EXTERN> -161.35998 -487.69847 0.00000 -272.19199 0.00000 DYNA PRESS> 0.00000 -183.40989 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 -406.09280 254.22361 -660.31641 307.89685 DYNA PROP> 20.70615 -403.46296 260.83495 2.62983 653.74843 DYNA INTERN> 86.03175 99.01818 0.00000 33.94688 37.23264 DYNA EXTERN> -154.93883 -489.31827 0.00000 -272.28877 0.00000 DYNA PRESS> 0.00000 -435.83229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09280 254.22361 -660.31641 307.89685 DYNA PROP> 20.70615 -403.16569 260.83495 2.92711 653.74843 DYNA INTERN> 86.03175 99.01818 0.00000 33.94688 37.23264 DYNA EXTERN> -154.93883 -489.31827 0.00000 -272.28877 0.00000 DYNA PRESS> 0.00000 -435.83229 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 -405.37890 235.71102 -641.08992 285.47576 DYNA PROP> 21.16670 -403.57203 242.87499 1.80686 450.48726 DYNA INTERN> 90.57296 113.29333 0.00000 35.73747 39.46017 DYNA EXTERN> -169.89615 -476.42947 0.00000 -273.82821 0.00000 DYNA PRESS> 0.00000 -300.32484 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 -405.58833 238.36662 -643.95496 288.69204 DYNA PROP> 21.88785 -403.65074 245.67172 1.93760 87.38894 DYNA INTERN> 87.68988 108.80873 0.00000 40.81184 38.83745 DYNA EXTERN> -159.44072 -487.45381 0.00000 -273.20833 0.00000 DYNA PRESS> 0.00000 -58.25929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58833 238.36662 -643.95496 288.69204 DYNA PROP> 21.88785 -404.31944 245.67172 1.26889 87.38894 DYNA INTERN> 87.68988 108.80873 0.00000 40.81184 38.83745 DYNA EXTERN> -159.44072 -487.45381 0.00000 -273.20833 0.00000 DYNA PRESS> 0.00000 -58.25929 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 -405.32064 240.09305 -645.41369 290.78295 DYNA PROP> 21.69850 -403.61410 247.48559 1.70655 -76.79296 DYNA INTERN> 76.39466 106.94569 0.00000 33.22935 31.16760 DYNA EXTERN> -143.65105 -472.47352 0.00000 -277.02642 0.00000 DYNA PRESS> 0.00000 51.19531 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 -405.41377 243.23961 -648.65338 294.59384 DYNA PROP> 21.41862 -403.45860 250.39988 1.95516 626.97310 DYNA INTERN> 92.62878 107.96606 0.00000 32.07532 28.75749 DYNA EXTERN> -164.54519 -469.02073 0.00000 -276.51512 0.00000 DYNA PRESS> 0.00000 -417.98207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.81480 243.88661 -649.70141 295.37744 AVER PROP> 20.92773 -403.54492 250.70037 2.26988 241.19274 AVER INTERN> 81.85636 104.72371 0.00000 38.76739 35.22536 AVER EXTERN> -154.71535 -480.90439 0.00000 -274.65449 0.00000 AVER PRESS> 0.00000 -160.79516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1132.00000 0.33757 7.58088 7.79781 9.18140 FLUC PROP> 0.56360 0.08643 7.39041 0.35864 300.28097 FLUC INTERN> 5.87470 7.05759 0.00000 4.33189 4.04244 FLUC EXTERN> 7.78456 7.91986 0.00000 2.94232 0.00000 FLUC PRESS> 0.00000 200.18731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16179978E-04 1.16179978E-04 E AT STEP 0 : -403.60307 -403.60307 CORR. COEFFICIENT : 0.38803139 0.38803139 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41377 243.23961 -648.65338 294.59384 DYNA PROP> 21.41862 -403.06785 250.39988 2.34592 626.97310 DYNA INTERN> 92.62878 107.96606 0.00000 32.07532 28.75749 DYNA EXTERN> -164.54519 -469.02073 0.00000 -276.51512 0.00000 DYNA PRESS> 0.00000 -417.98207 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 -405.35260 233.34141 -638.69402 282.60587 DYNA PROP> 21.47682 -403.51761 240.47871 1.83500 537.81580 DYNA INTERN> 82.78248 110.95366 0.00000 36.16817 41.66444 DYNA EXTERN> -162.16457 -469.60810 0.00000 -278.49010 0.00000 DYNA PRESS> 0.00000 -358.54387 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 -405.86504 235.51367 -641.37871 285.23675 DYNA PROP> 21.06791 -403.40847 242.17778 2.45657 348.31202 DYNA INTERN> 81.65134 99.51650 0.00000 47.15992 37.55582 DYNA EXTERN> -156.81594 -475.99487 0.00000 -274.45148 0.00000 DYNA PRESS> 0.00000 -232.20801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86504 235.51367 -641.37871 285.23675 DYNA PROP> 21.06791 -404.09624 242.17778 1.76880 348.31202 DYNA INTERN> 81.65134 99.51650 0.00000 47.15992 37.55582 DYNA EXTERN> -156.81594 -475.99487 0.00000 -274.45148 0.00000 DYNA PRESS> 0.00000 -232.20801 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 -405.31225 229.91765 -635.22989 278.45926 DYNA PROP> 21.04316 -403.49519 237.11471 1.81706 479.24913 DYNA INTERN> 83.37411 106.55330 0.00000 40.83807 40.33486 DYNA EXTERN> -162.29358 -466.49125 0.00000 -277.54540 0.00000 DYNA PRESS> 0.00000 -319.49942 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 -405.73866 252.35320 -658.09186 305.63154 DYNA PROP> 20.36265 -403.41808 258.86605 2.32058 -74.82120 DYNA INTERN> 71.32029 101.78725 0.00000 35.30336 32.78280 DYNA EXTERN> -147.44523 -474.94790 0.00000 -276.89242 0.00000 DYNA PRESS> 0.00000 49.88080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03441 OLD TEMPERATURE - 305.6315 NEW TEMPERATURE - 327.0289 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7259408 VELOCITY : 1.89268809E-14 1.51387269E-14 6.91832277E-03 ANGULAR MOMENTUM : -197.30396 168.27606 3.03649658E-10 KINETIC ENERGY : 8.41713801E-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> 566400 1132.80000 -388.22205 269.86980 -658.09186 326.84636 DYNA PROP> 20.36265 -386.04900 276.38807 2.17305 -72.48748 DYNA INTERN> 71.32029 101.78725 0.00000 35.30336 32.78280 DYNA EXTERN> -147.44523 -474.94790 0.00000 -276.89242 0.00000 DYNA PRESS> 0.00000 48.32498 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 -387.86450 255.55849 -643.42299 309.51356 DYNA PROP> 21.66202 -385.72866 262.60201 2.13584 87.22024 DYNA INTERN> 90.00175 106.71039 0.00000 26.40031 32.06089 DYNA EXTERN> -147.87408 -476.45567 0.00000 -274.26657 0.00000 DYNA PRESS> 0.00000 -58.14682 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 -388.20335 264.69287 -652.89623 320.57645 DYNA PROP> 20.35728 -385.63365 271.40197 2.56970 109.84229 DYNA INTERN> 74.47731 112.60059 0.00000 32.21090 32.99835 DYNA EXTERN> -153.96505 -479.86465 0.00000 -271.35367 0.00000 DYNA PRESS> 0.00000 -73.22820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97049 OLD TEMPERATURE - 320.5764 NEW TEMPERATURE - 301.9346 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7365071 VELOCITY : -5.28096594E-16 2.99174770E-15 -2.69202573E-03 ANGULAR MOMENTUM : 15.404282 3.8327320 4.74204027E-11 KINETIC ENERGY : 1.27444537E-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> 566600 1133.20000 -403.60841 249.28782 -652.89623 301.91898 DYNA PROP> 20.35728 -401.37392 255.99204 2.23449 107.84944 DYNA INTERN> 74.47731 112.60059 0.00000 32.21090 32.99835 DYNA EXTERN> -153.96505 -479.86465 0.00000 -271.35367 0.00000 DYNA PRESS> 0.00000 -71.89962 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 -403.91252 256.91264 -660.82515 311.15360 DYNA PROP> 20.73213 -401.29536 263.38676 2.61716 296.63344 DYNA INTERN> 78.70371 102.30419 0.00000 34.52987 28.09599 DYNA EXTERN> -155.12876 -477.97648 0.00000 -271.35367 0.00000 DYNA PRESS> 0.00000 -197.75563 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 -403.86097 243.35037 -647.21134 294.72798 DYNA PROP> 20.08652 -401.31346 249.65062 2.54751 97.36065 DYNA INTERN> 81.89285 106.48049 0.00000 32.38834 34.79814 DYNA EXTERN> -149.93353 -475.88146 0.00000 -276.95618 0.00000 DYNA PRESS> 0.00000 -64.90710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.86097 243.35037 -647.21134 294.72798 DYNA PROP> 20.08652 -403.57614 249.65062 0.28483 97.36065 DYNA INTERN> 81.89285 106.48049 0.00000 32.38834 34.79814 DYNA EXTERN> -149.93353 -475.88146 0.00000 -276.95618 0.00000 DYNA PRESS> 0.00000 -64.90710 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 -403.19477 234.50490 -637.69967 284.01501 DYNA PROP> 21.38761 -401.45156 241.64230 1.74321 733.16722 DYNA INTERN> 87.20445 106.41008 0.00000 37.36775 41.09231 DYNA EXTERN> -148.49609 -478.34211 0.00000 -282.93606 0.00000 DYNA PRESS> 0.00000 -488.77814 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 -404.05883 242.70373 -646.76256 293.94481 DYNA PROP> 20.09928 -401.55198 248.90630 2.50685 527.26362 DYNA INTERN> 69.85777 114.76713 0.00000 41.07089 32.17966 DYNA EXTERN> -155.25201 -463.95691 0.00000 -285.42910 0.00000 DYNA PRESS> 0.00000 -351.50908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.33238 244.22056 -645.55294 295.78190 AVER PROP> 20.80780 -399.07698 250.98488 2.25540 242.52142 AVER INTERN> 80.53559 104.77948 0.00000 37.01075 35.47702 AVER EXTERN> -153.19048 -473.64676 0.00000 -276.51855 0.00000 AVER PRESS> 0.00000 -161.68095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1134.00000 6.76240 10.59778 9.30467 12.83525 FLUC PROP> 0.60510 6.77554 10.47667 0.36804 265.52943 FLUC INTERN> 6.08265 6.35512 0.00000 4.51674 3.77894 FLUC EXTERN> 6.69706 5.24003 0.00000 4.01611 0.00000 FLUC PRESS> 0.00000 177.01962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.91398601E-03 2.91398601E-03 E AT STEP 0 : -400.53543 -400.53543 CORR. COEFFICIENT : 0.12415164 0.12415164 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05883 242.70373 -646.76256 293.94481 DYNA PROP> 20.09928 -401.93223 248.90630 2.12660 527.26362 DYNA INTERN> 69.85777 114.76713 0.00000 41.07089 32.17966 DYNA EXTERN> -155.25201 -463.95691 0.00000 -285.42910 0.00000 DYNA PRESS> 0.00000 -351.50908 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 -403.45131 237.53070 -640.98200 287.67962 DYNA PROP> 20.82782 -401.32760 244.19181 2.12371 -226.34083 DYNA INTERN> 83.03686 100.60549 0.00000 44.37492 29.98716 DYNA EXTERN> -148.86549 -473.41991 0.00000 -276.70103 0.00000 DYNA PRESS> 0.00000 150.89388 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 -403.68777 241.32091 -645.00868 292.27005 DYNA PROP> 20.55074 -401.23648 247.84467 2.45129 115.12713 DYNA INTERN> 76.99868 103.00236 0.00000 38.32066 30.94540 DYNA EXTERN> -156.59054 -462.22162 0.00000 -275.46363 0.00000 DYNA PRESS> 0.00000 -76.75142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.68777 241.32091 -645.00868 292.27005 DYNA PROP> 20.55074 -399.77616 247.84467 3.91161 115.12713 DYNA INTERN> 76.99868 103.00236 0.00000 38.32066 30.94540 DYNA EXTERN> -156.59054 -462.22162 0.00000 -275.46363 0.00000 DYNA PRESS> 0.00000 -76.75142 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 -402.98423 232.11145 -635.09568 281.11623 DYNA PROP> 21.69014 -401.27451 239.42849 1.70972 858.33291 DYNA INTERN> 96.49953 101.26587 0.00000 34.51109 36.14328 DYNA EXTERN> -161.58286 -465.20273 0.00000 -276.72985 0.00000 DYNA PRESS> 0.00000 -572.22194 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 -403.02841 232.10675 -635.13516 281.11054 DYNA PROP> 21.28050 -401.10762 239.25851 1.92079 -72.82844 DYNA INTERN> 83.91404 104.02045 0.00000 34.87817 43.69397 DYNA EXTERN> -156.30741 -474.25410 0.00000 -271.08027 0.00000 DYNA PRESS> 0.00000 48.55229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.02841 232.10675 -635.13516 281.11054 DYNA PROP> 21.28050 -402.41005 239.25851 0.61836 -72.82844 DYNA INTERN> 83.91404 104.02045 0.00000 34.87817 43.69397 DYNA EXTERN> -156.30741 -474.25410 0.00000 -271.08027 0.00000 DYNA PRESS> 0.00000 48.55229 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 -403.34845 242.66222 -646.01067 293.89455 DYNA PROP> 21.01827 -401.13138 249.56777 2.21707 721.61015 DYNA INTERN> 76.68332 116.21701 0.00000 34.69451 40.29929 DYNA EXTERN> -172.75575 -463.32429 0.00000 -277.82476 0.00000 DYNA PRESS> 0.00000 -481.07344 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 -403.45125 253.68653 -657.13777 307.24637 DYNA PROP> 20.81619 -401.09603 260.42605 2.35521 608.92686 DYNA INTERN> 79.42321 107.67012 0.00000 38.76552 28.83144 DYNA EXTERN> -157.92398 -477.80283 0.00000 -276.10125 0.00000 DYNA PRESS> 0.00000 -405.95124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.45125 253.68653 -657.13777 307.24637 DYNA PROP> 20.81619 -401.97962 260.42605 1.47163 608.92686 DYNA INTERN> 79.42321 107.67012 0.00000 38.76552 28.83144 DYNA EXTERN> -157.92398 -477.80283 0.00000 -276.10125 0.00000 DYNA PRESS> 0.00000 -405.95124 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 -403.55502 251.02667 -654.58169 304.02495 DYNA PROP> 20.86287 -401.14916 257.55556 2.40586 191.71576 DYNA INTERN> 80.56062 104.40274 0.00000 36.74318 37.08273 DYNA EXTERN> -158.34955 -480.28344 0.00000 -274.73796 0.00000 DYNA PRESS> 0.00000 -127.81050 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 -403.43084 243.71430 -647.14514 295.16875 DYNA PROP> 20.83346 -401.08910 250.32234 2.34174 -489.39844 DYNA INTERN> 91.18214 106.52863 0.00000 28.20902 32.86483 DYNA EXTERN> -154.38254 -479.54611 0.00000 -272.00111 0.00000 DYNA PRESS> 0.00000 326.26563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43084 243.71430 -647.14514 295.16875 DYNA PROP> 20.83346 -401.33994 250.32234 2.09090 -489.39844 DYNA INTERN> 91.18214 106.52863 0.00000 28.20902 32.86483 DYNA EXTERN> -154.38254 -479.54611 0.00000 -272.00111 0.00000 DYNA PRESS> 0.00000 326.26563 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 -403.91958 256.50735 -660.42693 310.66274 DYNA PROP> 19.50756 -400.97374 262.55956 2.94584 186.28921 DYNA INTERN> 74.58494 104.38047 0.00000 28.98810 34.09321 DYNA EXTERN> -160.09142 -469.52510 0.00000 -272.85712 0.00000 DYNA PRESS> 0.00000 -124.19281 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 -403.66062 245.59352 -649.25414 297.44472 DYNA PROP> 20.67661 -401.11022 251.97882 2.55040 44.62087 DYNA INTERN> 71.73897 108.13579 0.00000 33.39665 41.11105 DYNA EXTERN> -152.14908 -479.10938 0.00000 -272.37815 0.00000 DYNA PRESS> 0.00000 -29.74725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.42310 244.52822 -647.95132 296.15450 AVER PROP> 20.75615 -401.17176 251.28350 2.25135 265.53539 AVER INTERN> 80.15930 108.35104 0.00000 33.76469 34.14983 AVER EXTERN> -156.66700 -472.96934 0.00000 -274.73984 0.00000 AVER PRESS> 0.00000 -177.02359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1136.00000 0.36114 8.86173 9.04760 10.73267 FLUC PROP> 0.59390 0.12773 8.67202 0.37696 282.82482 FLUC INTERN> 5.75602 6.88938 0.00000 5.07703 3.99024 FLUC EXTERN> 6.11689 7.76849 0.00000 2.59898 0.00000 FLUC PRESS> 0.00000 188.54988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.02438865E-04 3.02438865E-04 E AT STEP 0 : -401.32313 -401.32313 CORR. COEFFICIENT : 0.68350631 0.68350631 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66062 245.59352 -649.25414 297.44472 DYNA PROP> 20.67661 -402.12906 251.97882 1.53156 44.62087 DYNA INTERN> 71.73897 108.13579 0.00000 33.39665 41.11105 DYNA EXTERN> -152.14908 -479.10938 0.00000 -272.37815 0.00000 DYNA PRESS> 0.00000 -29.74725 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 -403.40355 246.60361 -650.00716 298.66806 DYNA PROP> 20.90772 -401.15695 253.25438 2.24660 592.04010 DYNA INTERN> 86.27210 108.27331 0.00000 29.91740 29.10628 DYNA EXTERN> -165.71929 -464.68466 0.00000 -273.17230 0.00000 DYNA PRESS> 0.00000 -394.69340 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 -403.05584 231.24008 -634.29592 280.06090 DYNA PROP> 20.37347 -401.22495 238.06170 1.83089 512.48955 DYNA INTERN> 74.77733 109.61607 0.00000 48.64876 47.43763 DYNA EXTERN> -165.66737 -473.56086 0.00000 -275.54747 0.00000 DYNA PRESS> 0.00000 -341.65970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05584 231.24008 -634.29592 280.06090 DYNA PROP> 20.37347 -402.09308 238.06170 0.96276 512.48955 DYNA INTERN> 74.77733 109.61607 0.00000 48.64876 47.43763 DYNA EXTERN> -165.66737 -473.56086 0.00000 -275.54747 0.00000 DYNA PRESS> 0.00000 -341.65970 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 -403.12353 228.71571 -631.83924 277.00356 DYNA PROP> 20.80759 -401.15994 235.57041 1.96359 23.83410 DYNA INTERN> 79.08342 103.54835 0.00000 46.01613 42.45924 DYNA EXTERN> -154.75946 -475.14480 0.00000 -273.04212 0.00000 DYNA PRESS> 0.00000 -15.88940 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 -403.05432 240.08318 -643.13750 290.77100 DYNA PROP> 21.09673 -401.31665 247.16359 1.73767 390.19940 DYNA INTERN> 86.32902 108.15810 0.00000 42.59178 31.22285 DYNA EXTERN> -158.52426 -477.49778 0.00000 -275.41721 0.00000 DYNA PRESS> 0.00000 -260.13293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05432 240.08318 -643.13750 290.77100 DYNA PROP> 21.09673 -399.86042 247.16359 3.19390 390.19940 DYNA INTERN> 86.32902 108.15810 0.00000 42.59178 31.22285 DYNA EXTERN> -158.52426 -477.49778 0.00000 -275.41721 0.00000 DYNA PRESS> 0.00000 -260.13293 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 -402.80819 235.39286 -638.20105 285.09043 DYNA PROP> 21.52756 -401.43136 242.80507 1.37683 529.60400 DYNA INTERN> 85.81195 108.47836 0.00000 36.52716 40.75813 DYNA EXTERN> -158.53584 -472.54340 0.00000 -278.69741 0.00000 DYNA PRESS> 0.00000 -353.06933 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 -403.61130 237.27056 -640.88186 287.36457 DYNA PROP> 20.60861 -401.34029 243.75546 2.27100 594.69165 DYNA INTERN> 86.42956 118.33260 0.00000 36.00289 32.04123 DYNA EXTERN> -175.05890 -461.80991 0.00000 -276.81933 0.00000 DYNA PRESS> 0.00000 -396.46110 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.61130 237.27056 -640.88186 287.36457 DYNA PROP> 20.60861 -400.83480 243.75546 2.77650 594.69165 DYNA INTERN> 86.42956 118.33260 0.00000 36.00289 32.04123 DYNA EXTERN> -175.05890 -461.80991 0.00000 -276.81933 0.00000 DYNA PRESS> 0.00000 -396.46110 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 -403.33707 251.91945 -655.25652 305.10622 DYNA PROP> 20.45265 -401.19562 258.58285 2.14145 154.28457 DYNA INTERN> 78.00064 110.99330 0.00000 33.13510 32.65939 DYNA EXTERN> -163.94827 -470.18283 0.00000 -275.91385 0.00000 DYNA PRESS> 0.00000 -102.85638 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 -403.89493 263.67294 -667.56787 319.34118 DYNA PROP> 19.93730 -401.28288 269.95733 2.61205 15.91298 DYNA INTERN> 66.85681 109.41641 0.00000 35.78171 33.72477 DYNA EXTERN> -156.14153 -485.32731 0.00000 -271.87872 0.00000 DYNA PRESS> 0.00000 -10.60865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.89493 263.67294 -667.56787 319.34118 DYNA PROP> 19.93730 -400.98099 269.95733 2.91394 15.91298 DYNA INTERN> 66.85681 109.41641 0.00000 35.78171 33.72477 DYNA EXTERN> -156.14153 -485.32731 0.00000 -271.87872 0.00000 DYNA PRESS> 0.00000 -10.60865 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 -403.53614 235.41790 -638.95405 285.12077 DYNA PROP> 20.75800 -401.22806 242.00949 2.30808 366.05217 DYNA INTERN> 82.17674 113.86219 0.00000 37.57284 33.10167 DYNA EXTERN> -159.04027 -472.50206 0.00000 -274.12515 0.00000 DYNA PRESS> 0.00000 -244.03478 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 -403.10841 234.83208 -637.94049 284.41126 DYNA PROP> 20.87576 -401.11166 241.78621 1.99675 381.05244 DYNA INTERN> 81.41288 113.84009 0.00000 37.80951 43.93821 DYNA EXTERN> -168.86368 -475.12842 0.00000 -270.94909 0.00000 DYNA PRESS> 0.00000 -254.03496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.46376 243.68972 -647.15347 295.13897 AVER PROP> 20.64687 -401.24706 250.34025 2.21670 240.35586 AVER INTERN> 79.48423 108.00146 0.00000 37.32635 35.07341 AVER EXTERN> -158.61533 -474.22631 0.00000 -274.19729 0.00000 AVER PRESS> 0.00000 -160.23724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1138.00000 0.31533 8.01459 8.21357 9.70668 FLUC PROP> 0.51463 0.08828 7.83490 0.33057 264.72392 FLUC INTERN> 5.32570 6.96923 0.00000 3.66472 3.93857 FLUC EXTERN> 6.71977 6.20862 0.00000 2.14389 0.00000 FLUC PRESS> 0.00000 176.48262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.44077712E-05 -9.44077712E-05 E AT STEP 0 : -401.19981 -401.19981 CORR. COEFFICIENT : -0.30871205 -0.30871205 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.10841 234.83208 -637.94049 284.41126 DYNA PROP> 20.87576 -400.69664 241.78621 2.41177 381.05244 DYNA INTERN> 81.41288 113.84009 0.00000 37.80951 43.93821 DYNA EXTERN> -168.86368 -475.12842 0.00000 -270.94909 0.00000 DYNA PRESS> 0.00000 -254.03496 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 -403.38630 264.31048 -667.69678 320.11332 DYNA PROP> 20.30152 -401.05461 270.74635 2.33169 409.11134 DYNA INTERN> 76.31628 99.73246 0.00000 40.21721 29.75807 DYNA EXTERN> -162.74968 -479.94663 0.00000 -271.02448 0.00000 DYNA PRESS> 0.00000 -272.74090 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 -403.00186 238.03404 -641.03589 288.28923 DYNA PROP> 21.57037 -401.24206 245.17709 1.75980 312.91746 DYNA INTERN> 81.16408 113.25057 0.00000 34.93500 35.06682 DYNA EXTERN> -159.38004 -472.25169 0.00000 -273.82063 0.00000 DYNA PRESS> 0.00000 -208.61164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00186 238.03404 -641.03589 288.28923 DYNA PROP> 21.57037 -400.56912 245.17709 2.43274 312.91746 DYNA INTERN> 81.16408 113.25057 0.00000 34.93500 35.06682 DYNA EXTERN> -159.38004 -472.25169 0.00000 -273.82063 0.00000 DYNA PRESS> 0.00000 -208.61164 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 -403.43518 254.57463 -658.00981 308.32197 DYNA PROP> 20.70067 -401.17394 261.19347 2.26124 273.47940 DYNA INTERN> 79.12825 98.66404 0.00000 33.60053 31.97386 DYNA EXTERN> -162.72359 -466.29410 0.00000 -272.35881 0.00000 DYNA PRESS> 0.00000 -182.31960 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 -403.14246 252.11714 -655.25960 305.34564 DYNA PROP> 21.07483 -401.00811 258.84954 2.13436 316.88343 DYNA INTERN> 85.88974 109.68622 0.00000 40.72974 33.09478 DYNA EXTERN> -164.77565 -489.79202 0.00000 -270.09240 0.00000 DYNA PRESS> 0.00000 -211.25562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14246 252.11714 -655.25960 305.34564 DYNA PROP> 21.07483 -399.01313 258.84954 4.12933 316.88343 DYNA INTERN> 85.88974 109.68622 0.00000 40.72974 33.09478 DYNA EXTERN> -164.77565 -489.79202 0.00000 -270.09240 0.00000 DYNA PRESS> 0.00000 -211.25562 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 -403.91133 253.00654 -656.91786 306.42282 DYNA PROP> 19.68376 -401.16166 259.21707 2.74966 90.40612 DYNA INTERN> 67.07555 102.64799 0.00000 42.79992 36.05758 DYNA EXTERN> -155.15467 -475.58486 0.00000 -274.75936 0.00000 DYNA PRESS> 0.00000 -60.27075 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 -403.39110 237.73139 -641.12249 287.92269 DYNA PROP> 20.27018 -401.11643 244.37208 2.27467 264.03277 DYNA INTERN> 75.70651 100.28812 0.00000 37.27444 38.08637 DYNA EXTERN> -140.57258 -474.96070 0.00000 -276.94464 0.00000 DYNA PRESS> 0.00000 -176.02185 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> 569600 1139.20000 -403.39110 237.73139 -641.12249 287.92269 DYNA PROP> 20.27018 -400.31272 244.37208 3.07838 264.03277 DYNA INTERN> 75.70651 100.28812 0.00000 37.27444 38.08637 DYNA EXTERN> -140.57258 -474.96070 0.00000 -276.94464 0.00000 DYNA PRESS> 0.00000 -176.02185 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 -403.72307 246.60126 -650.32433 298.66522 DYNA PROP> 19.64804 -401.14302 252.88435 2.58005 469.27755 DYNA INTERN> 71.40873 115.15114 0.00000 39.27773 34.35932 DYNA EXTERN> -158.15367 -474.09675 0.00000 -278.27085 0.00000 DYNA PRESS> 0.00000 -312.85170 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 -402.72209 241.01405 -643.73614 291.89840 DYNA PROP> 21.60634 -401.09491 248.00107 1.62718 -499.03326 DYNA INTERN> 85.21501 98.83912 0.00000 34.75890 35.73544 DYNA EXTERN> -157.75408 -470.33387 0.00000 -270.19667 0.00000 DYNA PRESS> 0.00000 332.68884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.72209 241.01405 -643.73614 291.89840 DYNA PROP> 21.60634 -402.48121 248.00107 0.24088 -499.03326 DYNA INTERN> 85.21501 98.83912 0.00000 34.75890 35.73544 DYNA EXTERN> -157.75408 -470.33387 0.00000 -270.19667 0.00000 DYNA PRESS> 0.00000 332.68884 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 -403.07014 245.19012 -648.26026 296.95615 DYNA PROP> 21.08511 -401.12554 251.94243 1.94460 176.44090 DYNA INTERN> 83.52250 104.81379 0.00000 33.80252 33.81148 DYNA EXTERN> -166.74185 -464.89964 0.00000 -272.56906 0.00000 DYNA PRESS> 0.00000 -117.62727 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 -402.87875 238.37580 -641.25455 288.70315 DYNA PROP> 21.14918 -401.03406 245.48034 1.84469 309.65090 DYNA INTERN> 78.20567 104.75776 0.00000 37.32687 43.35595 DYNA EXTERN> -162.59626 -472.19097 0.00000 -270.11356 0.00000 DYNA PRESS> 0.00000 -206.43394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.32808 244.68978 -648.01786 296.35018 AVER PROP> 20.52500 -401.11725 251.32123 2.21082 259.54053 AVER INTERN> 77.17802 107.37711 0.00000 38.37923 36.02816 AVER EXTERN> -158.75672 -474.94033 0.00000 -273.28332 0.00000 AVER PRESS> 0.00000 -173.02702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1140.00000 0.34580 8.29929 8.49680 10.05148 FLUC PROP> 0.57546 0.08448 8.09880 0.36630 236.42275 FLUC INTERN> 5.75902 6.56595 0.00000 3.81836 4.30709 FLUC EXTERN> 6.27952 6.74416 0.00000 3.29821 0.00000 FLUC PRESS> 0.00000 157.61517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.34762984E-06 -5.34762984E-06 E AT STEP 0 : -401.11458 -401.11458 CORR. COEFFICIENT : -1.82742354E-02 -1.82742354E-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> 570000 1140.00000 -402.87875 238.37580 -641.25455 288.70315 DYNA PROP> 21.14918 -399.01972 245.48034 3.85903 309.65090 DYNA INTERN> 78.20567 104.75776 0.00000 37.32687 43.35595 DYNA EXTERN> -162.59626 -472.19097 0.00000 -270.11356 0.00000 DYNA PRESS> 0.00000 -206.43394 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 -403.31261 246.16502 -649.47763 298.13688 DYNA PROP> 20.71562 -401.13258 252.94522 2.18003 90.88769 DYNA INTERN> 76.32362 108.76921 0.00000 45.63843 28.94620 DYNA EXTERN> -166.91694 -464.90015 0.00000 -277.33800 0.00000 DYNA PRESS> 0.00000 -60.59179 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 -404.05209 236.33085 -640.38294 286.22645 DYNA PROP> 19.72383 -401.17013 242.48255 2.88197 241.35716 DYNA INTERN> 72.65113 106.64401 0.00000 37.04963 40.04092 DYNA EXTERN> -147.09041 -473.33030 0.00000 -276.34792 0.00000 DYNA PRESS> 0.00000 -160.90477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05209 236.33085 -640.38294 286.22645 DYNA PROP> 19.72383 -400.89683 242.48255 3.15526 241.35716 DYNA INTERN> 72.65113 106.64401 0.00000 37.04963 40.04092 DYNA EXTERN> -147.09041 -473.33030 0.00000 -276.34792 0.00000 DYNA PRESS> 0.00000 -160.90477 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 -402.87158 235.87056 -638.74214 285.66899 DYNA PROP> 20.94734 -401.25744 243.07304 1.61414 206.74722 DYNA INTERN> 76.59060 110.74445 0.00000 47.39574 33.73174 DYNA EXTERN> -156.30196 -474.90444 0.00000 -275.99827 0.00000 DYNA PRESS> 0.00000 -137.83148 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 -403.45866 263.69395 -667.15260 319.36662 DYNA PROP> 20.25975 -401.08268 270.27911 2.37598 139.85301 DYNA INTERN> 73.13712 105.24821 0.00000 41.65834 35.93436 DYNA EXTERN> -171.25502 -478.01530 0.00000 -273.86031 0.00000 DYNA PRESS> 0.00000 -93.23534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.45866 263.69395 -667.15260 319.36662 DYNA PROP> 20.25975 -401.01251 270.27911 2.44615 139.85301 DYNA INTERN> 73.13712 105.24821 0.00000 41.65834 35.93436 DYNA EXTERN> -171.25502 -478.01530 0.00000 -273.86031 0.00000 DYNA PRESS> 0.00000 -93.23534 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 -403.59558 261.47478 -665.07037 316.67893 DYNA PROP> 20.26182 -400.98159 268.01328 2.61400 103.33160 DYNA INTERN> 71.62689 103.12912 0.00000 40.64776 33.29721 DYNA EXTERN> -161.37572 -481.10434 0.00000 -271.29128 0.00000 DYNA PRESS> 0.00000 -68.88773 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 -403.55487 256.24508 -659.79995 310.34511 DYNA PROP> 20.26687 -401.07708 262.92059 2.47779 319.36613 DYNA INTERN> 75.59427 107.92832 0.00000 33.34061 41.42110 DYNA EXTERN> -159.16081 -486.82690 0.00000 -272.09653 0.00000 DYNA PRESS> 0.00000 -212.91075 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> 570600 1141.20000 -403.55487 256.24508 -659.79995 310.34511 DYNA PROP> 20.26687 -399.78295 262.92059 3.77192 319.36613 DYNA INTERN> 75.59427 107.92832 0.00000 33.34061 41.42110 DYNA EXTERN> -159.16081 -486.82690 0.00000 -272.09653 0.00000 DYNA PRESS> 0.00000 -212.91075 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 -403.29267 245.89305 -649.18572 297.80749 DYNA PROP> 20.71385 -401.07853 252.75839 2.21415 273.08308 DYNA INTERN> 86.75936 113.60825 0.00000 35.54682 35.41902 DYNA EXTERN> -166.52301 -480.40261 0.00000 -273.59356 0.00000 DYNA PRESS> 0.00000 -182.05539 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 -403.38265 240.40148 -643.78413 291.15651 DYNA PROP> 20.82755 -401.08366 247.25963 2.29899 137.88722 DYNA INTERN> 72.47007 116.90158 0.00000 45.60904 34.73845 DYNA EXTERN> -165.61261 -477.67667 0.00000 -270.21399 0.00000 DYNA PRESS> 0.00000 -91.92482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98562 OLD TEMPERATURE - 291.1565 NEW TEMPERATURE - 282.8459 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3123795 VELOCITY : 1.83897565E-14 -9.50195079E-15 5.59039097E-04 ANGULAR MOMENTUM : -558.76224 280.41236 5.40633862E-11 KINETIC ENERGY : 5.49600567E-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> 570800 1141.60000 -410.58327 233.20086 -643.78413 282.43564 DYNA PROP> 20.82755 -408.29355 240.05682 2.28972 137.07088 DYNA INTERN> 72.47007 116.90158 0.00000 45.60904 34.73845 DYNA EXTERN> -165.61261 -477.67667 0.00000 -270.21399 0.00000 DYNA PRESS> 0.00000 -91.38059 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 -410.46352 239.35746 -649.82098 289.89207 DYNA PROP> 21.13180 -408.37979 246.20947 2.08373 360.55722 DYNA INTERN> 79.20660 107.89449 0.00000 32.07898 35.42848 DYNA EXTERN> -168.91578 -467.33365 0.00000 -268.18009 0.00000 DYNA PRESS> 0.00000 -240.37148 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 -410.08347 236.68094 -646.76440 286.65046 DYNA PROP> 21.72996 -408.43448 244.05861 1.64899 617.30379 DYNA INTERN> 89.08957 103.84339 0.00000 39.02917 30.20302 DYNA EXTERN> -174.42813 -465.27158 0.00000 -269.22984 0.00000 DYNA PRESS> 0.00000 -411.53586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.80242 246.12597 -650.92839 298.08958 AVER PROP> 20.70909 -402.54705 252.89177 2.25537 241.44215 AVER INTERN> 77.67045 107.12620 0.00000 39.47383 34.92667 AVER EXTERN> -159.75546 -477.84289 0.00000 -272.52719 0.00000 AVER PRESS> 0.00000 -160.96143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1142.00000 2.91506 8.99762 9.15405 10.89726 FLUC PROP> 0.63942 2.89793 8.80450 0.38924 214.07433 FLUC INTERN> 6.26013 6.47642 0.00000 4.20824 4.07819 FLUC EXTERN> 6.82117 7.03260 0.00000 3.49321 0.00000 FLUC PRESS> 0.00000 142.71622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.89981394E-03 -6.89981394E-03 E AT STEP 0 : -399.09369 -399.09369 CORR. COEFFICIENT : -0.68731907 -0.68731907 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.08347 236.68094 -646.76440 286.65046 DYNA PROP> 21.72996 -405.56195 244.05861 4.52151 617.30379 DYNA INTERN> 89.08957 103.84339 0.00000 39.02917 30.20302 DYNA EXTERN> -174.42813 -465.27158 0.00000 -269.22984 0.00000 DYNA PRESS> 0.00000 -411.53586 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 -410.83139 236.04779 -646.87919 285.88364 DYNA PROP> 20.49004 -408.40981 242.64737 2.42159 274.15186 DYNA INTERN> 81.07789 108.82102 0.00000 40.09835 32.20947 DYNA EXTERN> -164.19716 -475.09218 0.00000 -269.79658 0.00000 DYNA PRESS> 0.00000 -182.76791 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 -410.61259 245.45584 -656.06844 297.27797 DYNA PROP> 20.73012 -408.35145 252.10780 2.26115 524.32975 DYNA INTERN> 82.96859 107.18202 0.00000 27.04182 34.29924 DYNA EXTERN> -159.25436 -473.66210 0.00000 -274.64365 0.00000 DYNA PRESS> 0.00000 -349.55316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.61259 245.45584 -656.06844 297.27797 DYNA PROP> 20.73012 -406.58304 252.10780 4.02955 524.32975 DYNA INTERN> 82.96859 107.18202 0.00000 27.04182 34.29924 DYNA EXTERN> -159.25436 -473.66210 0.00000 -274.64365 0.00000 DYNA PRESS> 0.00000 -349.55316 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 -411.12423 241.87915 -653.00338 292.94615 DYNA PROP> 20.05245 -408.38336 248.14018 2.74087 630.03522 DYNA INTERN> 83.09734 92.98055 0.00000 33.13807 38.50214 DYNA EXTERN> -149.92681 -476.96733 0.00000 -273.82734 0.00000 DYNA PRESS> 0.00000 -420.02348 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 -410.63511 240.08505 -650.72016 290.77327 DYNA PROP> 20.25146 -408.39832 246.74949 2.23679 689.13237 DYNA INTERN> 73.89144 114.61941 0.00000 34.29287 36.08561 DYNA EXTERN> -158.85806 -478.98224 0.00000 -271.76921 0.00000 DYNA PRESS> 0.00000 -459.42158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03852 OLD TEMPERATURE - 290.7733 NEW TEMPERATURE - 313.6053 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2892741 VELOCITY : -1.98536541E-15 1.55805856E-15 2.27719980E-03 ANGULAR MOMENTUM : -161.24912 -74.721541 -1.69958855E-10 KINETIC ENERGY : 9.11937516E-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> 571400 1142.80000 -391.81598 258.90418 -650.72016 313.56561 DYNA PROP> 20.25146 -389.59311 265.57116 2.22287 691.00945 DYNA INTERN> 73.89144 114.61941 0.00000 34.29287 36.08561 DYNA EXTERN> -158.85806 -478.98224 0.00000 -271.76921 0.00000 DYNA PRESS> 0.00000 -460.67297 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 -391.96603 247.99810 -639.96413 300.35697 DYNA PROP> 20.72632 -389.29354 254.74994 2.67250 -219.65749 DYNA INTERN> 77.51009 109.97381 0.00000 35.60192 37.89273 DYNA EXTERN> -160.54319 -467.20372 0.00000 -273.19578 0.00000 DYNA PRESS> 0.00000 146.43833 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 -391.25209 251.79509 -643.04718 304.95560 DYNA PROP> 21.82719 -389.40459 259.31978 1.84750 602.37718 DYNA INTERN> 84.47963 120.17453 0.00000 34.27523 33.68364 DYNA EXTERN> -168.97684 -474.53184 0.00000 -272.15153 0.00000 DYNA PRESS> 0.00000 -401.58479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98638 OLD TEMPERATURE - 304.9556 NEW TEMPERATURE - 296.7059 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2997290 VELOCITY : 6.27920423E-15 1.61238338E-15 -1.78966364E-03 ANGULAR MOMENTUM : -7.1004928 -12.923709 -9.75444076E-11 KINETIC ENERGY : 5.63255755E-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> 571600 1143.20000 -398.06952 244.97766 -643.04718 296.69883 DYNA PROP> 21.82719 -395.56376 252.50052 2.50575 601.57952 DYNA INTERN> 84.47963 120.17453 0.00000 34.27523 33.68364 DYNA EXTERN> -168.97684 -474.53184 0.00000 -272.15153 0.00000 DYNA PRESS> 0.00000 -401.05301 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 -398.58239 251.97960 -650.56200 305.17907 DYNA PROP> 20.87237 -396.21409 259.14487 2.36830 -211.91357 DYNA INTERN> 73.60523 108.19689 0.00000 31.03316 35.63881 DYNA EXTERN> -158.55045 -468.32557 0.00000 -272.16007 0.00000 DYNA PRESS> 0.00000 141.27571 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 -398.65714 251.20295 -649.86009 304.23845 DYNA PROP> 21.25538 -396.05787 258.16953 2.59927 607.23053 DYNA INTERN> 84.52684 110.92899 0.00000 32.20403 30.39208 DYNA EXTERN> -163.01801 -474.84464 0.00000 -270.04938 0.00000 DYNA PRESS> 0.00000 -404.82035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98831 OLD TEMPERATURE - 304.2384 NEW TEMPERATURE - 297.1687 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2965111 VELOCITY : 3.27148422E-15 -6.76645462E-16 1.44130404E-03 ANGULAR MOMENTUM : 2.4983812 -79.336132 -5.64869047E-11 KINETIC ENERGY : 3.65320480E-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> 571800 1143.60000 -404.50345 245.35664 -649.86009 297.15783 DYNA PROP> 21.25538 -402.17871 252.32205 2.32475 606.54104 DYNA INTERN> 84.52684 110.92899 0.00000 32.20403 30.39208 DYNA EXTERN> -163.01801 -474.84464 0.00000 -270.04938 0.00000 DYNA PRESS> 0.00000 -404.36069 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 -404.59148 234.72418 -639.31566 284.28058 DYNA PROP> 21.08842 -402.21559 241.71198 2.37588 456.97739 DYNA INTERN> 77.99912 116.76181 0.00000 40.46091 32.30942 DYNA EXTERN> -155.71111 -479.93649 0.00000 -271.19932 0.00000 DYNA PRESS> 0.00000 -304.65159 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 -404.38770 242.25966 -646.64735 293.40699 DYNA PROP> 20.70098 -402.06724 248.88227 2.32046 243.33387 DYNA INTERN> 82.01832 102.73182 0.00000 35.75042 36.14073 DYNA EXTERN> -146.55700 -485.21704 0.00000 -271.51460 0.00000 DYNA PRESS> 0.00000 -162.22258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.20134 245.14953 -648.35087 296.90700 AVER PROP> 20.94612 -400.90321 252.04643 2.29812 261.51097 AVER INTERN> 79.72962 107.62120 0.00000 35.64751 34.73466 AVER EXTERN> -159.57199 -474.47592 0.00000 -272.03597 0.00000 AVER PRESS> 0.00000 -174.34064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1144.00000 7.31513 9.71338 8.99785 11.76413 FLUC PROP> 0.61335 7.35201 9.60163 0.37660 261.98202 FLUC INTERN> 6.08841 6.73912 0.00000 4.69330 4.42575 FLUC EXTERN> 6.43664 5.71788 0.00000 1.78379 0.00000 FLUC PRESS> 0.00000 174.65468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19096399E-02 1.19096399E-02 E AT STEP 0 : -406.86399 -406.86399 CORR. COEFFICIENT : 0.46762928 0.46762928 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.38770 242.25966 -646.64735 293.40699 DYNA PROP> 20.70098 -403.88285 248.88227 0.50484 243.33387 DYNA INTERN> 82.01832 102.73182 0.00000 35.75042 36.14073 DYNA EXTERN> -146.55700 -485.21704 0.00000 -271.51460 0.00000 DYNA PRESS> 0.00000 -162.22258 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 -404.41833 242.83492 -647.25325 294.10371 DYNA PROP> 20.72016 -401.98732 249.35274 2.43101 356.67888 DYNA INTERN> 79.21026 107.63247 0.00000 39.91342 30.73281 DYNA EXTERN> -157.69485 -476.46584 0.00000 -270.58152 0.00000 DYNA PRESS> 0.00000 -237.78592 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 -403.88395 241.14193 -645.02588 292.05329 DYNA PROP> 21.41555 -402.02691 248.24973 1.85704 342.71071 DYNA INTERN> 82.20302 115.34008 0.00000 33.34280 37.37305 DYNA EXTERN> -170.79064 -469.98639 0.00000 -272.50781 0.00000 DYNA PRESS> 0.00000 -228.47380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.88395 241.14193 -645.02588 292.05329 DYNA PROP> 21.41555 -402.02237 248.24973 1.86159 342.71071 DYNA INTERN> 82.20302 115.34008 0.00000 33.34280 37.37305 DYNA EXTERN> -170.79064 -469.98639 0.00000 -272.50781 0.00000 DYNA PRESS> 0.00000 -228.47380 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 -404.02852 238.76952 -642.79804 289.17999 DYNA PROP> 21.35579 -402.07448 245.75059 1.95404 222.38715 DYNA INTERN> 81.52167 112.39190 0.00000 38.72195 30.49426 DYNA EXTERN> -165.09993 -468.44110 0.00000 -272.38678 0.00000 DYNA PRESS> 0.00000 -148.25810 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 -404.54709 248.09428 -652.64137 300.47345 DYNA PROP> 19.79714 -401.99295 254.41089 2.55414 -56.82855 DYNA INTERN> 75.31280 101.68160 0.00000 33.66161 33.66707 DYNA EXTERN> -153.22018 -472.67305 0.00000 -271.07123 0.00000 DYNA PRESS> 0.00000 37.88570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54709 248.09428 -652.64137 300.47345 DYNA PROP> 19.79714 -400.56534 254.41089 3.98175 -56.82855 DYNA INTERN> 75.31280 101.68160 0.00000 33.66161 33.66707 DYNA EXTERN> -153.22018 -472.67305 0.00000 -271.07123 0.00000 DYNA PRESS> 0.00000 37.88570 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 -403.87418 234.99272 -638.86690 284.60582 DYNA PROP> 20.95611 -402.17419 242.00885 1.69999 358.05373 DYNA INTERN> 76.67157 110.79753 0.00000 43.23277 31.61706 DYNA EXTERN> -157.02635 -471.43035 0.00000 -272.72913 0.00000 DYNA PRESS> 0.00000 -238.70249 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 -404.95264 250.56499 -655.51763 303.46579 DYNA PROP> 19.54031 -402.17596 256.50380 2.77668 374.39141 DYNA INTERN> 76.25255 100.21020 0.00000 38.16440 37.15009 DYNA EXTERN> -150.21262 -477.98538 0.00000 -279.09686 0.00000 DYNA PRESS> 0.00000 -249.59428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95264 250.56499 -655.51763 303.46579 DYNA PROP> 19.54031 -402.08194 256.50380 2.87070 374.39141 DYNA INTERN> 76.25255 100.21020 0.00000 38.16440 37.15009 DYNA EXTERN> -150.21262 -477.98538 0.00000 -279.09686 0.00000 DYNA PRESS> 0.00000 -249.59428 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 -404.39182 241.71103 -646.10285 292.74254 DYNA PROP> 20.63094 -402.08735 248.11193 2.30447 246.87373 DYNA INTERN> 84.01355 95.79064 0.00000 41.10399 39.27361 DYNA EXTERN> -156.40498 -473.86833 0.00000 -276.01133 0.00000 DYNA PRESS> 0.00000 -164.58249 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 -404.86679 253.83561 -658.70240 307.42693 DYNA PROP> 20.09305 -402.02873 259.96023 2.83806 338.30202 DYNA INTERN> 72.94069 112.56725 0.00000 32.29835 31.87544 DYNA EXTERN> -142.00955 -494.39896 0.00000 -271.97561 0.00000 DYNA PRESS> 0.00000 -225.53468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86679 253.83561 -658.70240 307.42693 DYNA PROP> 20.09305 -401.79584 259.96023 3.07095 338.30202 DYNA INTERN> 72.94069 112.56725 0.00000 32.29835 31.87544 DYNA EXTERN> -142.00955 -494.39896 0.00000 -271.97561 0.00000 DYNA PRESS> 0.00000 -225.53468 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 -404.29146 248.21732 -652.50878 300.62247 DYNA PROP> 20.67882 -402.17882 254.96675 2.11263 60.44251 DYNA INTERN> 74.22938 116.59945 0.00000 36.54673 34.74772 DYNA EXTERN> -169.16988 -472.65994 0.00000 -272.80223 0.00000 DYNA PRESS> 0.00000 -40.29501 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 -404.61711 250.68257 -655.29967 303.60820 DYNA PROP> 20.53404 -402.17834 257.09990 2.43876 94.60417 DYNA INTERN> 80.42699 108.71413 0.00000 32.94795 28.19921 DYNA EXTERN> -146.97441 -483.51704 0.00000 -275.09651 0.00000 DYNA PRESS> 0.00000 -63.06945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.29842 244.52819 -648.82660 296.15447 AVER PROP> 20.62372 -402.08253 251.17281 2.21589 253.95210 AVER INTERN> 77.96189 107.56682 0.00000 37.92416 34.75168 AVER EXTERN> -156.24342 -477.61923 0.00000 -273.16851 0.00000 AVER PRESS> 0.00000 -169.30140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1146.00000 0.33084 8.44283 8.65016 10.22533 FLUC PROP> 0.60845 0.08383 8.25739 0.35101 250.91382 FLUC INTERN> 5.85178 7.26723 0.00000 3.99974 3.94393 FLUC EXTERN> 6.77939 6.50061 0.00000 2.46995 0.00000 FLUC PRESS> 0.00000 167.27588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.84489787E-04 -1.84489787E-04 E AT STEP 0 : -401.99019 -401.99019 CORR. COEFFICIENT : -0.63528385 -0.63528385 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.61711 250.68257 -655.29967 303.60820 DYNA PROP> 20.53404 -401.57854 257.09990 3.03857 94.60417 DYNA INTERN> 80.42699 108.71413 0.00000 32.94795 28.19921 DYNA EXTERN> -146.97441 -483.51704 0.00000 -275.09651 0.00000 DYNA PRESS> 0.00000 -63.06945 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 -404.62764 252.94467 -657.57231 306.34789 DYNA PROP> 20.44048 -402.07720 259.28410 2.55044 326.90654 DYNA INTERN> 74.16595 98.73958 0.00000 30.04465 38.46122 DYNA EXTERN> -154.69615 -468.95541 0.00000 -275.33215 0.00000 DYNA PRESS> 0.00000 -217.93769 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 -404.01738 236.48148 -640.49886 286.40889 DYNA PROP> 21.00549 -402.28944 243.58104 1.72793 -5.20571 DYNA INTERN> 83.96587 109.62585 0.00000 35.26685 35.70080 DYNA EXTERN> -150.76915 -483.29464 0.00000 -270.99443 0.00000 DYNA PRESS> 0.00000 3.47047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.01738 236.48148 -640.49886 286.40889 DYNA PROP> 21.00549 -404.19288 243.58104 -0.17551 -5.20571 DYNA INTERN> 83.96587 109.62585 0.00000 35.26685 35.70080 DYNA EXTERN> -150.76915 -483.29464 0.00000 -270.99443 0.00000 DYNA PRESS> 0.00000 3.47047 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 -404.71298 256.92498 -661.63796 311.16854 DYNA PROP> 20.03883 -402.01187 263.14349 2.70112 -526.21324 DYNA INTERN> 64.81534 108.34269 0.00000 34.48508 30.12227 DYNA EXTERN> -153.86773 -479.26072 0.00000 -266.27489 0.00000 DYNA PRESS> 0.00000 350.80883 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 -404.96538 262.01869 -666.98407 317.33767 DYNA PROP> 19.79033 -402.15382 268.15494 2.81155 480.71410 DYNA INTERN> 74.50661 104.83914 0.00000 42.89963 29.37914 DYNA EXTERN> -163.96827 -480.86046 0.00000 -273.77985 0.00000 DYNA PRESS> 0.00000 -320.47606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96538 262.01869 -666.98407 317.33767 DYNA PROP> 19.79033 -402.44808 268.15494 2.51730 480.71410 DYNA INTERN> 74.50661 104.83914 0.00000 42.89963 29.37914 DYNA EXTERN> -163.96827 -480.86046 0.00000 -273.77985 0.00000 DYNA PRESS> 0.00000 -320.47606 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 -404.57761 255.19653 -659.77414 309.07518 DYNA PROP> 20.22887 -402.11545 261.67970 2.46215 319.88248 DYNA INTERN> 80.14370 99.09210 0.00000 37.53951 33.93360 DYNA EXTERN> -155.08003 -482.63786 0.00000 -272.76516 0.00000 DYNA PRESS> 0.00000 -213.25499 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 -404.18480 248.54729 -652.73210 301.02211 DYNA PROP> 20.61495 -402.04722 255.28894 2.13759 334.00258 DYNA INTERN> 77.35105 111.70167 0.00000 35.06526 34.45775 DYNA EXTERN> -157.99273 -483.11009 0.00000 -270.20500 0.00000 DYNA PRESS> 0.00000 -222.66839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.18480 248.54729 -652.73210 301.02211 DYNA PROP> 20.61495 -402.02615 255.28894 2.15865 334.00258 DYNA INTERN> 77.35105 111.70167 0.00000 35.06526 34.45775 DYNA EXTERN> -157.99273 -483.11009 0.00000 -270.20500 0.00000 DYNA PRESS> 0.00000 -222.66839 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 -404.27968 243.17657 -647.45625 294.51748 DYNA PROP> 20.84636 -402.03429 249.87458 2.24539 468.30985 DYNA INTERN> 77.63800 118.74778 0.00000 26.31531 34.39180 DYNA EXTERN> -156.71145 -479.33921 0.00000 -268.49847 0.00000 DYNA PRESS> 0.00000 -312.20656 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 -404.17196 256.54928 -660.72124 310.71353 DYNA PROP> 20.90984 -401.97853 263.18614 2.19343 316.94296 DYNA INTERN> 81.08710 106.72910 0.00000 24.35791 33.10116 DYNA EXTERN> -164.17955 -473.59269 0.00000 -268.22426 0.00000 DYNA PRESS> 0.00000 -211.29531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98476 OLD TEMPERATURE - 310.7135 NEW TEMPERATURE - 301.3146 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4802281 VELOCITY : 1.41224251E-14 3.61681457E-14 -4.48364409E-03 ANGULAR MOMENTUM : -8.0445929 -421.72132 3.65230149E-12 KINETIC ENERGY : 3.53529021E-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> 573800 1147.60000 -412.11595 248.60529 -660.72124 301.09236 DYNA PROP> 20.90984 -409.90367 255.23913 2.21227 315.87443 DYNA INTERN> 81.08710 106.72910 0.00000 24.35791 33.10116 DYNA EXTERN> -164.17955 -473.59269 0.00000 -268.22426 0.00000 DYNA PRESS> 0.00000 -210.58295 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 -412.41740 246.75756 -659.17496 298.85452 DYNA PROP> 20.01458 -410.23448 253.15260 2.18292 -118.66299 DYNA INTERN> 72.27601 107.56222 0.00000 30.26362 34.61745 DYNA EXTERN> -163.09252 -466.67534 0.00000 -274.12641 0.00000 DYNA PRESS> 0.00000 79.10866 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 -411.85985 224.32526 -636.18511 271.68618 DYNA PROP> 21.42077 -410.20550 231.29280 1.65434 132.15784 DYNA INTERN> 89.91407 116.23025 0.00000 33.69263 30.18989 DYNA EXTERN> -155.70488 -477.52734 0.00000 -272.97973 0.00000 DYNA PRESS> 0.00000 -88.10522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.91699 246.40499 -652.32198 298.42751 AVER PROP> 20.45182 -403.70892 253.03252 2.20807 247.13805 AVER INTERN> 76.70524 111.01506 0.00000 33.73803 35.07690 AVER EXTERN> -159.56663 -477.41979 0.00000 -271.87078 0.00000 AVER PRESS> 0.00000 -164.75870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1148.00000 3.20916 8.60187 8.50627 10.41795 FLUC PROP> 0.56429 3.21626 8.43772 0.34274 237.36636 FLUC INTERN> 5.59216 7.13657 0.00000 4.25117 3.84414 FLUC EXTERN> 6.79081 7.51919 0.00000 2.63619 0.00000 FLUC PRESS> 0.00000 158.24424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.61695269E-03 -7.61695269E-03 E AT STEP 0 : -399.89664 -399.89664 CORR. COEFFICIENT : -0.68365890 -0.68365890 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.85985 224.32526 -636.18511 271.68618 DYNA PROP> 21.42077 -410.71504 231.29280 1.14481 132.15784 DYNA INTERN> 89.91407 116.23025 0.00000 33.69263 30.18989 DYNA EXTERN> -155.70488 -477.52734 0.00000 -272.97973 0.00000 DYNA PRESS> 0.00000 -88.10522 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 -412.50003 243.84297 -656.34299 295.32458 DYNA PROP> 20.64581 -410.18383 250.10285 2.31619 696.49384 DYNA INTERN> 82.34565 106.28546 0.00000 27.42202 40.38688 DYNA EXTERN> -171.90179 -465.24349 0.00000 -275.63773 0.00000 DYNA PRESS> 0.00000 -464.32923 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 -412.19999 234.97768 -647.17767 284.58760 DYNA PROP> 20.23611 -410.11852 241.53908 2.08147 -70.76858 DYNA INTERN> 75.21299 113.76203 0.00000 35.06926 33.44096 DYNA EXTERN> -166.09912 -466.84522 0.00000 -271.71858 0.00000 DYNA PRESS> 0.00000 47.17906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.19999 234.97768 -647.17767 284.58760 DYNA PROP> 20.23611 -410.45003 241.53908 1.74996 -70.76858 DYNA INTERN> 75.21299 113.76203 0.00000 35.06926 33.44096 DYNA EXTERN> -166.09912 -466.84522 0.00000 -271.71858 0.00000 DYNA PRESS> 0.00000 47.17906 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 -412.06311 248.29695 -660.36006 300.71891 DYNA PROP> 20.31565 -410.07003 255.11002 1.99308 -62.00709 DYNA INTERN> 72.13637 114.94047 0.00000 41.19725 26.13311 DYNA EXTERN> -162.33392 -482.99373 0.00000 -269.43961 0.00000 DYNA PRESS> 0.00000 41.33806 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 -411.63895 235.36645 -647.00540 285.05844 DYNA PROP> 21.88856 -410.16220 242.67155 1.47675 364.48028 DYNA INTERN> 77.84464 113.74349 0.00000 34.29716 34.93738 DYNA EXTERN> -164.05083 -471.60269 0.00000 -272.17454 0.00000 DYNA PRESS> 0.00000 -242.98686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.63895 235.36645 -647.00540 285.05844 DYNA PROP> 21.88856 -410.29469 242.67155 1.34426 364.48028 DYNA INTERN> 77.84464 113.74349 0.00000 34.29716 34.93738 DYNA EXTERN> -164.05083 -471.60269 0.00000 -272.17454 0.00000 DYNA PRESS> 0.00000 -242.98686 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 -411.84712 238.72822 -650.57534 289.12998 DYNA PROP> 20.58870 -410.12534 245.58965 1.72178 137.46308 DYNA INTERN> 79.82207 108.10884 0.00000 40.29720 26.71619 DYNA EXTERN> -160.78181 -475.21931 0.00000 -269.51853 0.00000 DYNA PRESS> 0.00000 -91.64205 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 -412.09277 230.22945 -642.32222 278.83689 DYNA PROP> 19.72436 -410.11687 236.81219 1.97589 255.77587 DYNA INTERN> 74.65885 118.92984 0.00000 32.91171 40.64253 DYNA EXTERN> -158.67273 -477.24606 0.00000 -273.54635 0.00000 DYNA PRESS> 0.00000 -170.51725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.09277 230.22945 -642.32222 278.83689 DYNA PROP> 19.72436 -409.95628 236.81219 2.13649 255.77587 DYNA INTERN> 74.65885 118.92984 0.00000 32.91171 40.64253 DYNA EXTERN> -158.67273 -477.24606 0.00000 -273.54635 0.00000 DYNA PRESS> 0.00000 -170.51725 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 -413.19153 251.52712 -664.71865 304.63106 DYNA PROP> 18.42623 -409.97836 257.01085 3.21317 -181.17453 DYNA INTERN> 63.81205 109.81590 0.00000 38.13463 34.06725 DYNA EXTERN> -173.16642 -472.35371 0.00000 -265.02836 0.00000 DYNA PRESS> 0.00000 120.78302 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 -412.84767 261.70435 -674.55202 316.95696 DYNA PROP> 19.28447 -409.97801 267.40556 2.86966 116.44214 DYNA INTERN> 71.32832 94.46792 0.00000 36.12531 35.48139 DYNA EXTERN> -149.81101 -492.41429 0.00000 -269.72967 0.00000 DYNA PRESS> 0.00000 -77.62809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.84767 261.70435 -674.55202 316.95696 DYNA PROP> 19.28447 -410.06859 267.40556 2.77908 116.44214 DYNA INTERN> 71.32832 94.46792 0.00000 36.12531 35.48139 DYNA EXTERN> -149.81101 -492.41429 0.00000 -269.72967 0.00000 DYNA PRESS> 0.00000 -77.62809 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 -413.00555 252.36364 -665.36919 305.64418 DYNA PROP> 18.70502 -410.08731 257.88974 2.91824 675.30744 DYNA INTERN> 77.20144 99.19456 0.00000 36.02284 36.89892 DYNA EXTERN> -160.99866 -477.83895 0.00000 -275.84934 0.00000 DYNA PRESS> 0.00000 -450.20496 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 -412.48703 255.56302 -668.05005 309.51904 DYNA PROP> 19.81332 -410.07543 261.65720 2.41160 358.51708 DYNA INTERN> 77.92153 101.81218 0.00000 35.43522 25.43504 DYNA EXTERN> -163.06938 -469.99038 0.00000 -275.59426 0.00000 DYNA PRESS> 0.00000 -239.01139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.24911 242.72766 -654.97677 293.97381 AVER PROP> 20.17301 -410.09092 249.20125 2.15818 237.72931 AVER INTERN> 75.37152 110.15279 0.00000 36.24297 35.50412 AVER EXTERN> -162.76400 -477.89812 0.00000 -271.58605 0.00000 AVER PRESS> 0.00000 -158.48621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1150.00000 0.36798 7.99511 8.23723 9.68309 FLUC PROP> 0.65115 0.06991 7.77816 0.39486 288.63406 FLUC INTERN> 6.42234 6.79750 0.00000 3.79556 3.93270 FLUC EXTERN> 7.98538 6.85290 0.00000 2.64896 0.00000 FLUC PRESS> 0.00000 192.42271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.35409220E-05 4.35409220E-05 E AT STEP 0 : -410.11272 -410.11272 CORR. COEFFICIENT : 0.17979724 0.17979724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.48703 255.56302 -668.05005 309.51904 DYNA PROP> 19.81332 -412.17044 261.65720 0.31659 358.51708 DYNA INTERN> 77.92153 101.81218 0.00000 35.43522 25.43504 DYNA EXTERN> -163.06938 -469.99038 0.00000 -275.59426 0.00000 DYNA PRESS> 0.00000 -239.01139 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 -412.10037 233.01075 -645.11112 282.20540 DYNA PROP> 20.39802 -410.09977 239.64820 2.00060 385.56000 DYNA INTERN> 79.39694 114.74494 0.00000 39.71972 34.66825 DYNA EXTERN> -163.82715 -476.98703 0.00000 -272.82679 0.00000 DYNA PRESS> 0.00000 -257.04000 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 -412.03180 247.96573 -659.99754 300.31777 DYNA PROP> 20.90496 -409.98833 254.52903 2.04347 22.50217 DYNA INTERN> 71.50464 109.06799 0.00000 30.03802 35.06570 DYNA EXTERN> -169.45164 -466.98235 0.00000 -269.23989 0.00000 DYNA PRESS> 0.00000 -15.00145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.03180 247.96573 -659.99754 300.31777 DYNA PROP> 20.90496 -408.65077 254.52903 3.38103 22.50217 DYNA INTERN> 71.50464 109.06799 0.00000 30.03802 35.06570 DYNA EXTERN> -169.45164 -466.98235 0.00000 -269.23989 0.00000 DYNA PRESS> 0.00000 -15.00145 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 -411.74775 232.90508 -644.65283 282.07742 DYNA PROP> 21.40561 -410.15060 240.27730 1.59715 -161.56283 DYNA INTERN> 82.73663 112.36100 0.00000 32.30443 35.16726 DYNA EXTERN> -146.70899 -487.84080 0.00000 -272.67237 0.00000 DYNA PRESS> 0.00000 107.70855 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 -411.62095 234.73184 -646.35279 284.28985 DYNA PROP> 21.50642 -410.17397 242.13545 1.44698 221.83970 DYNA INTERN> 77.61214 109.94244 0.00000 40.26082 39.35286 DYNA EXTERN> -155.81934 -482.91778 0.00000 -274.78395 0.00000 DYNA PRESS> 0.00000 -147.89313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.62095 234.73184 -646.35279 284.28985 DYNA PROP> 21.50642 -409.67203 242.13545 1.94892 221.83970 DYNA INTERN> 77.61214 109.94244 0.00000 40.26082 39.35286 DYNA EXTERN> -155.81934 -482.91778 0.00000 -274.78395 0.00000 DYNA PRESS> 0.00000 -147.89313 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 -411.54883 223.40715 -634.95598 270.57423 DYNA PROP> 21.65393 -410.26448 230.81818 1.28435 -25.70310 DYNA INTERN> 85.00100 103.35091 0.00000 38.49448 38.47910 DYNA EXTERN> -156.91256 -471.04930 0.00000 -272.31961 0.00000 DYNA PRESS> 0.00000 17.13540 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 -411.90923 242.21326 -654.12249 293.35080 DYNA PROP> 20.84337 -410.15446 249.36892 1.75477 -485.61642 DYNA INTERN> 74.30822 101.32605 0.00000 43.51958 29.92233 DYNA EXTERN> -153.53955 -478.53698 0.00000 -271.12215 0.00000 DYNA PRESS> 0.00000 323.74428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.90923 242.21326 -654.12249 293.35080 DYNA PROP> 20.84337 -409.09095 249.36892 2.81829 -485.61642 DYNA INTERN> 74.30822 101.32605 0.00000 43.51958 29.92233 DYNA EXTERN> -153.53955 -478.53698 0.00000 -271.12215 0.00000 DYNA PRESS> 0.00000 323.74428 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 -412.12590 250.67807 -662.80397 303.60275 DYNA PROP> 20.75969 -410.11920 257.57766 2.00670 70.21665 DYNA INTERN> 74.76030 104.61554 0.00000 35.50198 38.53765 DYNA EXTERN> -160.39009 -490.25999 0.00000 -265.56937 0.00000 DYNA PRESS> 0.00000 -46.81110 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 -411.72371 233.31870 -645.04241 282.57837 DYNA PROP> 21.62771 -410.21962 240.64167 1.50409 606.24181 DYNA INTERN> 82.06247 113.92219 0.00000 32.47073 36.70443 DYNA EXTERN> -160.97739 -474.84643 0.00000 -274.37841 0.00000 DYNA PRESS> 0.00000 -404.16121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.72371 233.31870 -645.04241 282.57837 DYNA PROP> 21.62771 -409.99231 240.64167 1.73140 606.24181 DYNA INTERN> 82.06247 113.92219 0.00000 32.47073 36.70443 DYNA EXTERN> -160.97739 -474.84643 0.00000 -274.37841 0.00000 DYNA PRESS> 0.00000 -404.16121 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 -412.42809 239.80196 -652.23004 290.43040 DYNA PROP> 20.71973 -410.21045 246.41803 2.21763 312.89860 DYNA INTERN> 76.90929 112.33067 0.00000 31.70179 38.15028 DYNA EXTERN> -147.46641 -496.64111 0.00000 -267.21456 0.00000 DYNA PRESS> 0.00000 -208.59907 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 -412.00369 247.52540 -659.52909 299.78447 DYNA PROP> 20.53528 -410.32050 254.34378 1.68319 27.33492 DYNA INTERN> 75.63648 111.38382 0.00000 38.94688 33.57921 DYNA EXTERN> -164.15792 -483.45404 0.00000 -271.46352 0.00000 DYNA PRESS> 0.00000 -18.22328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.34180 243.70136 -656.04316 295.15307 AVER PROP> 20.42333 -410.14287 250.29874 2.19893 264.60253 AVER INTERN> 76.59472 108.34433 0.00000 36.19944 34.99053 AVER EXTERN> -159.19411 -481.10982 0.00000 -271.86825 0.00000 AVER PRESS> 0.00000 -176.40169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1152.00000 0.41480 8.68298 8.93965 10.51618 FLUC PROP> 0.73308 0.09033 8.43434 0.44325 252.56322 FLUC INTERN> 6.12004 6.44320 0.00000 4.37924 4.07879 FLUC EXTERN> 8.27863 7.16369 0.00000 3.08660 0.00000 FLUC PRESS> 0.00000 168.37548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.52172905E-04 -1.52172905E-04 E AT STEP 0 : -410.06671 -410.06671 CORR. COEFFICIENT : -0.48631015 -0.48631015 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.00369 247.52540 -659.52909 299.78447 DYNA PROP> 20.53528 -410.81728 254.34378 1.18641 27.33492 DYNA INTERN> 75.63648 111.38382 0.00000 38.94688 33.57921 DYNA EXTERN> -164.15792 -483.45404 0.00000 -271.46352 0.00000 DYNA PRESS> 0.00000 -18.22328 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 -412.31452 244.50282 -656.81734 296.12374 DYNA PROP> 19.86432 -410.03360 250.73436 2.28092 -218.48307 DYNA INTERN> 64.96446 113.52076 0.00000 35.65097 39.05443 DYNA EXTERN> -150.87584 -493.18257 0.00000 -265.94954 0.00000 DYNA PRESS> 0.00000 145.65538 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 -412.54450 233.68992 -646.23442 283.02796 DYNA PROP> 19.85000 -410.07825 239.72731 2.46625 489.22651 DYNA INTERN> 78.69683 108.07685 0.00000 44.36460 39.69580 DYNA EXTERN> -161.01675 -487.22172 0.00000 -268.83003 0.00000 DYNA PRESS> 0.00000 -326.15101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.54450 233.68992 -646.23442 283.02796 DYNA PROP> 19.85000 -409.32536 239.72731 3.21914 489.22651 DYNA INTERN> 78.69683 108.07685 0.00000 44.36460 39.69580 DYNA EXTERN> -161.01675 -487.22172 0.00000 -268.83003 0.00000 DYNA PRESS> 0.00000 -326.15101 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 -412.23418 248.49854 -660.73272 300.96307 DYNA PROP> 20.50781 -410.15882 254.88407 2.07536 478.93483 DYNA INTERN> 84.22491 97.84304 0.00000 42.01076 19.53013 DYNA EXTERN> -145.00543 -490.87197 0.00000 -268.46416 0.00000 DYNA PRESS> 0.00000 -319.28989 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 -412.18729 245.46416 -657.65145 297.28805 DYNA PROP> 19.89639 -410.07919 251.77638 2.10810 131.08281 DYNA INTERN> 69.69860 110.96010 0.00000 39.99175 29.70021 DYNA EXTERN> -152.67031 -483.90873 0.00000 -271.42308 0.00000 DYNA PRESS> 0.00000 -87.38854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.18729 245.46416 -657.65145 297.28805 DYNA PROP> 19.89639 -412.21102 251.77638 -0.02373 131.08281 DYNA INTERN> 69.69860 110.96010 0.00000 39.99175 29.70021 DYNA EXTERN> -152.67031 -483.90873 0.00000 -271.42308 0.00000 DYNA PRESS> 0.00000 -87.38854 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 -411.89824 234.54971 -646.44795 284.06928 DYNA PROP> 20.30700 -410.01161 241.13844 1.88663 619.47183 DYNA INTERN> 78.96159 106.93533 0.00000 40.86169 33.31245 DYNA EXTERN> -159.75091 -477.21470 0.00000 -269.55340 0.00000 DYNA PRESS> 0.00000 -412.98122 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 -412.12870 246.69205 -658.82075 298.77518 DYNA PROP> 20.01725 -410.03948 253.04394 2.08922 491.35971 DYNA INTERN> 73.56869 103.42839 0.00000 34.26632 37.09115 DYNA EXTERN> -165.37740 -467.52478 0.00000 -274.27313 0.00000 DYNA PRESS> 0.00000 -327.57314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.12870 246.69205 -658.82075 298.77518 DYNA PROP> 20.01725 -409.18425 253.04394 2.94445 491.35971 DYNA INTERN> 73.56869 103.42839 0.00000 34.26632 37.09115 DYNA EXTERN> -165.37740 -467.52478 0.00000 -274.27313 0.00000 DYNA PRESS> 0.00000 -327.57314 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 -412.56419 239.69330 -652.25749 290.29880 DYNA PROP> 19.73726 -410.18972 245.89532 2.37447 261.03537 DYNA INTERN> 75.53176 113.18445 0.00000 38.14112 32.37498 DYNA EXTERN> -165.11649 -472.13850 0.00000 -274.23480 0.00000 DYNA PRESS> 0.00000 -174.02358 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 -412.07125 227.75662 -639.82787 275.84198 DYNA PROP> 20.65120 -410.19897 234.74386 1.87228 -292.87864 DYNA INTERN> 68.26052 116.99817 0.00000 35.84975 35.81195 DYNA EXTERN> -144.39048 -477.66345 0.00000 -274.69432 0.00000 DYNA PRESS> 0.00000 195.25243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.07125 227.75662 -639.82787 275.84198 DYNA PROP> 20.65120 -411.71022 234.74386 0.36103 -292.87864 DYNA INTERN> 68.26052 116.99817 0.00000 35.84975 35.81195 DYNA EXTERN> -144.39048 -477.66345 0.00000 -274.69432 0.00000 DYNA PRESS> 0.00000 195.25243 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 -412.50717 237.78401 -650.29119 287.98642 DYNA PROP> 20.64026 -410.11131 244.28623 2.39586 408.76975 DYNA INTERN> 77.01140 114.73738 0.00000 37.79048 38.06012 DYNA EXTERN> -161.68244 -485.47999 0.00000 -270.72814 0.00000 DYNA PRESS> 0.00000 -272.51317 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 -413.06591 256.35860 -669.42451 310.48260 DYNA PROP> 19.60443 -410.08998 262.31077 2.97593 22.39037 DYNA INTERN> 70.20495 103.36698 0.00000 29.74422 36.38458 DYNA EXTERN> -149.63592 -491.32367 0.00000 -268.16565 0.00000 DYNA PRESS> 0.00000 -14.92691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.25778 243.80435 -656.06214 295.27781 AVER PROP> 20.21088 -410.11224 250.23839 2.14554 246.21030 AVER INTERN> 75.60040 109.33081 0.00000 36.61060 33.47568 AVER EXTERN> -158.65532 -481.34119 0.00000 -271.08311 0.00000 AVER PRESS> 0.00000 -164.14020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1154.00000 0.35317 8.84891 9.06515 10.71714 FLUC PROP> 0.61314 0.07894 8.69288 0.37167 272.16765 FLUC INTERN> 6.12731 6.81039 0.00000 5.00097 3.85290 FLUC EXTERN> 8.13646 9.68516 0.00000 2.67516 0.00000 FLUC PRESS> 0.00000 181.44510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.50376551E-05 -2.50376551E-05 E AT STEP 0 : -410.09971 -410.09971 CORR. COEFFICIENT : -9.15554436E-02 -9.15554436E-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> 577000 1154.00000 -413.06591 256.35860 -669.42451 310.48260 DYNA PROP> 19.60443 -411.49949 262.31077 1.56641 22.39037 DYNA INTERN> 70.20495 103.36698 0.00000 29.74422 36.38458 DYNA EXTERN> -149.63592 -491.32367 0.00000 -268.16565 0.00000 DYNA PRESS> 0.00000 -14.92691 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 -412.04582 250.03618 -662.08200 302.82534 DYNA PROP> 21.22927 -410.12463 256.84721 1.92118 263.59638 DYNA INTERN> 77.55853 107.36615 0.00000 31.98054 31.45241 DYNA EXTERN> -162.79540 -476.42378 0.00000 -271.22044 0.00000 DYNA PRESS> 0.00000 -175.73092 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 -412.26589 241.99028 -654.25616 293.08074 DYNA PROP> 20.91092 -410.02430 248.51573 2.24159 454.66014 DYNA INTERN> 80.57673 98.91585 0.00000 40.49283 34.42365 DYNA EXTERN> -169.87683 -466.11961 0.00000 -272.66879 0.00000 DYNA PRESS> 0.00000 -303.10676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.26589 241.99028 -654.25616 293.08074 DYNA PROP> 20.91092 -410.43412 248.51573 1.83177 454.66014 DYNA INTERN> 80.57673 98.91585 0.00000 40.49283 34.42365 DYNA EXTERN> -169.87683 -466.11961 0.00000 -272.66879 0.00000 DYNA PRESS> 0.00000 -303.10676 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 -412.45883 257.22827 -669.68710 311.53587 DYNA PROP> 20.18797 -409.93431 263.57914 2.52452 714.92593 DYNA INTERN> 75.47054 107.67843 0.00000 31.86986 35.34030 DYNA EXTERN> -164.86554 -486.30761 0.00000 -268.87309 0.00000 DYNA PRESS> 0.00000 -476.61729 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 -412.34079 240.16865 -652.50945 290.87452 DYNA PROP> 20.80149 -410.13529 246.78396 2.20551 599.52886 DYNA INTERN> 87.18474 112.64140 0.00000 32.49879 30.96994 DYNA EXTERN> -164.40490 -478.85389 0.00000 -272.54551 0.00000 DYNA PRESS> 0.00000 -399.68591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.34079 240.16865 -652.50945 290.87452 DYNA PROP> 20.80149 -410.78342 246.78396 1.55738 599.52886 DYNA INTERN> 87.18474 112.64140 0.00000 32.49879 30.96994 DYNA EXTERN> -164.40490 -478.85389 0.00000 -272.54551 0.00000 DYNA PRESS> 0.00000 -399.68591 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 -412.52361 246.31090 -658.83451 298.31356 DYNA PROP> 20.95843 -410.18165 252.91822 2.34196 403.94749 DYNA INTERN> 79.02365 109.18026 0.00000 35.74389 29.31166 DYNA EXTERN> -157.13676 -479.06987 0.00000 -275.88734 0.00000 DYNA PRESS> 0.00000 -269.29833 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 -412.54175 240.35457 -652.89632 291.09970 DYNA PROP> 20.34449 -410.09558 246.83488 2.44617 125.29873 DYNA INTERN> 73.70817 119.39883 0.00000 32.05995 35.86366 DYNA EXTERN> -159.47237 -481.06721 0.00000 -273.38735 0.00000 DYNA PRESS> 0.00000 -83.53249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.54175 240.35457 -652.89632 291.09970 DYNA PROP> 20.34449 -409.15759 246.83488 3.38416 125.29873 DYNA INTERN> 73.70817 119.39883 0.00000 32.05995 35.86366 DYNA EXTERN> -159.47237 -481.06721 0.00000 -273.38735 0.00000 DYNA PRESS> 0.00000 -83.53249 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 -412.40419 247.09093 -659.49513 299.25828 DYNA PROP> 20.05906 -410.02857 253.50603 2.37563 247.53473 DYNA INTERN> 75.34618 107.62866 0.00000 31.87800 39.67494 DYNA EXTERN> -158.42802 -486.36810 0.00000 -269.22678 0.00000 DYNA PRESS> 0.00000 -165.02315 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 -412.04916 248.13673 -660.18589 300.52486 DYNA PROP> 20.85477 -410.00340 254.86883 2.04577 556.24950 DYNA INTERN> 84.32376 107.09177 0.00000 33.26411 28.59447 DYNA EXTERN> -155.96378 -486.91390 0.00000 -270.58232 0.00000 DYNA PRESS> 0.00000 -370.83300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.04916 248.13673 -660.18589 300.52486 DYNA PROP> 20.85477 -408.09631 254.86883 3.95285 556.24950 DYNA INTERN> 84.32376 107.09177 0.00000 33.26411 28.59447 DYNA EXTERN> -155.96378 -486.91390 0.00000 -270.58232 0.00000 DYNA PRESS> 0.00000 -370.83300 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 -412.18240 233.48803 -645.67043 282.78345 DYNA PROP> 20.69345 -410.01965 239.98576 2.16274 89.92885 DYNA INTERN> 81.03279 100.11066 0.00000 40.43339 36.53279 DYNA EXTERN> -157.48209 -476.38833 0.00000 -269.90964 0.00000 DYNA PRESS> 0.00000 -59.95257 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 -412.74696 240.67482 -653.42178 291.48755 DYNA PROP> 20.48776 -410.14997 246.83221 2.59700 50.25809 DYNA INTERN> 71.87976 107.84725 0.00000 42.83140 29.72412 DYNA EXTERN> -152.23229 -484.53968 0.00000 -268.93234 0.00000 DYNA PRESS> 0.00000 -33.50540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.27422 242.75450 -655.02872 294.00631 AVER PROP> 20.60677 -410.06978 249.36800 2.20444 253.05620 AVER INTERN> 79.52852 108.54161 0.00000 33.16180 33.34834 AVER EXTERN> -157.38610 -481.20983 0.00000 -271.01307 0.00000 AVER PRESS> 0.00000 -168.70413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1156.00000 0.35150 8.72564 8.93639 10.56785 FLUC PROP> 0.60112 0.08093 8.54124 0.37335 240.13743 FLUC INTERN> 5.99941 6.96758 0.00000 4.36128 4.14875 FLUC EXTERN> 6.91017 6.35903 0.00000 2.16552 0.00000 FLUC PRESS> 0.00000 160.09162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.93663556E-05 -7.93663556E-05 E AT STEP 0 : -410.03006 -410.03006 CORR. COEFFICIENT : -0.28308295 -0.28308295 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.74696 240.67482 -653.42178 291.48755 DYNA PROP> 20.48776 -410.76476 246.83221 1.98220 50.25809 DYNA INTERN> 71.87976 107.84725 0.00000 42.83140 29.72412 DYNA EXTERN> -152.23229 -484.53968 0.00000 -268.93234 0.00000 DYNA PRESS> 0.00000 -33.50540 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 -412.28464 240.06850 -652.35314 290.75323 DYNA PROP> 20.20253 -410.16839 246.53482 2.11625 -66.63759 DYNA INTERN> 79.54580 97.07208 0.00000 39.44770 34.87128 DYNA EXTERN> -158.08133 -476.61896 0.00000 -268.58971 0.00000 DYNA PRESS> 0.00000 44.42506 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 -411.52756 235.05318 -646.58074 284.67904 DYNA PROP> 21.35930 -410.03106 242.05249 1.49650 91.88392 DYNA INTERN> 88.72858 113.39414 0.00000 24.78532 30.61827 DYNA EXTERN> -154.73576 -483.79964 0.00000 -265.57164 0.00000 DYNA PRESS> 0.00000 -61.25595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.52756 235.05318 -646.58074 284.67904 DYNA PROP> 21.35930 -407.69933 242.05249 3.82823 91.88392 DYNA INTERN> 88.72858 113.39414 0.00000 24.78532 30.61827 DYNA EXTERN> -154.73576 -483.79964 0.00000 -265.57164 0.00000 DYNA PRESS> 0.00000 -61.25595 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 -412.43168 249.23762 -661.66930 301.85818 DYNA PROP> 20.18884 -410.03824 255.33115 2.39344 20.01994 DYNA INTERN> 76.85783 104.77645 0.00000 32.26710 41.15486 DYNA EXTERN> -163.20279 -485.15431 0.00000 -268.36844 0.00000 DYNA PRESS> 0.00000 -13.34663 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 -411.88469 237.03601 -648.92071 287.08050 DYNA PROP> 20.49224 -409.95734 243.64719 1.92735 324.69047 DYNA INTERN> 76.77247 105.81485 0.00000 37.92820 37.61195 DYNA EXTERN> -156.86285 -478.92597 0.00000 -271.25935 0.00000 DYNA PRESS> 0.00000 -216.46031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.88469 237.03601 -648.92071 287.08050 DYNA PROP> 20.49224 -408.70867 243.64719 3.17602 324.69047 DYNA INTERN> 76.77247 105.81485 0.00000 37.92820 37.61195 DYNA EXTERN> -156.86285 -478.92597 0.00000 -271.25935 0.00000 DYNA PRESS> 0.00000 -216.46031 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 -411.88775 251.06626 -662.95401 304.07290 DYNA PROP> 20.78280 -409.81738 257.79407 2.07037 619.08782 DYNA INTERN> 81.50603 96.92856 0.00000 34.46304 37.70405 DYNA EXTERN> -162.88203 -482.50404 0.00000 -268.16962 0.00000 DYNA PRESS> 0.00000 -412.72521 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 -412.25147 238.95541 -651.20689 289.40514 DYNA PROP> 20.19540 -409.79720 245.36280 2.45427 329.87571 DYNA INTERN> 72.19803 112.19475 0.00000 33.47541 36.39323 DYNA EXTERN> -162.62803 -473.40651 0.00000 -269.43376 0.00000 DYNA PRESS> 0.00000 -219.91714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.25147 238.95541 -651.20689 289.40514 DYNA PROP> 20.19540 -408.63945 245.36280 3.61202 329.87571 DYNA INTERN> 72.19803 112.19475 0.00000 33.47541 36.39323 DYNA EXTERN> -162.62803 -473.40651 0.00000 -269.43376 0.00000 DYNA PRESS> 0.00000 -219.91714 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 -412.07346 239.26326 -651.33672 289.77798 DYNA PROP> 20.79295 -409.81161 245.90127 2.26185 398.59798 DYNA INTERN> 81.80596 108.85003 0.00000 28.69975 44.73470 DYNA EXTERN> -170.90487 -476.17106 0.00000 -268.35125 0.00000 DYNA PRESS> 0.00000 -265.73198 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 -412.00958 240.97597 -652.98555 291.85229 DYNA PROP> 21.26292 -410.04173 247.84524 1.96785 -222.01404 DYNA INTERN> 80.42978 106.03135 0.00000 34.35824 35.97838 DYNA EXTERN> -156.28046 -485.89827 0.00000 -267.60458 0.00000 DYNA PRESS> 0.00000 148.00936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.00958 240.97597 -652.98555 291.85229 DYNA PROP> 21.26292 -410.27842 247.84524 1.73116 -222.01404 DYNA INTERN> 80.42978 106.03135 0.00000 34.35824 35.97838 DYNA EXTERN> -156.28046 -485.89827 0.00000 -267.60458 0.00000 DYNA PRESS> 0.00000 148.00936 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 -412.04197 241.46795 -653.50992 292.44814 DYNA PROP> 20.72291 -409.94376 248.14112 2.09821 -300.36940 DYNA INTERN> 77.05101 105.85091 0.00000 29.66421 41.23706 DYNA EXTERN> -149.07157 -492.50445 0.00000 -265.73709 0.00000 DYNA PRESS> 0.00000 200.24627 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 -411.93424 247.40008 -659.33432 299.63269 DYNA PROP> 20.75862 -409.67980 253.85047 2.25444 119.45213 DYNA INTERN> 73.76513 105.25286 0.00000 34.64521 29.71627 DYNA EXTERN> -156.88681 -480.24600 0.00000 -265.58099 0.00000 DYNA PRESS> 0.00000 -79.63476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.13850 242.35597 -654.49447 293.52364 AVER PROP> 20.52073 -409.95561 248.90514 2.18289 252.18989 AVER INTERN> 78.88515 106.71470 0.00000 33.92512 35.13143 AVER EXTERN> -160.75454 -480.16817 0.00000 -268.22816 0.00000 AVER PRESS> 0.00000 -168.12659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1158.00000 0.35654 8.24723 8.46680 9.98843 FLUC PROP> 0.62811 0.13337 8.03524 0.36785 272.73099 FLUC INTERN> 6.25466 6.53774 0.00000 3.83097 3.78542 FLUC EXTERN> 7.41217 6.81928 0.00000 2.10178 0.00000 FLUC PRESS> 0.00000 181.82066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.34526396E-04 3.34526396E-04 E AT STEP 0 : -410.12304 -410.12304 CORR. COEFFICIENT : 0.72407971 0.72407971 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.93424 247.40008 -659.33432 299.63269 DYNA PROP> 20.75862 -409.24686 253.85047 2.68738 119.45213 DYNA INTERN> 73.76513 105.25286 0.00000 34.64521 29.71627 DYNA EXTERN> -156.88681 -480.24600 0.00000 -265.58099 0.00000 DYNA PRESS> 0.00000 -79.63476 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 -412.41096 247.02090 -659.43186 299.17345 DYNA PROP> 19.95370 -409.76407 253.10122 2.64690 45.92733 DYNA INTERN> 76.43485 105.30226 0.00000 31.85863 33.45431 DYNA EXTERN> -155.60618 -486.36856 0.00000 -264.50716 0.00000 DYNA PRESS> 0.00000 -30.61822 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 -411.91209 245.42746 -657.33955 297.24360 DYNA PROP> 20.40240 -409.74704 251.90271 2.16505 12.03752 DYNA INTERN> 73.47944 105.06673 0.00000 31.25450 33.43303 DYNA EXTERN> -157.03715 -477.61778 0.00000 -265.91832 0.00000 DYNA PRESS> 0.00000 -8.02502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.91209 245.42746 -657.33955 297.24360 DYNA PROP> 20.40240 -410.27057 251.90271 1.64152 12.03752 DYNA INTERN> 73.47944 105.06673 0.00000 31.25450 33.43303 DYNA EXTERN> -157.03715 -477.61778 0.00000 -265.91832 0.00000 DYNA PRESS> 0.00000 -8.02502 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 -411.94036 248.52527 -660.46563 300.99544 DYNA PROP> 20.12446 -409.84837 254.90280 2.09199 484.25764 DYNA INTERN> 79.75110 106.91177 0.00000 32.99620 34.70947 DYNA EXTERN> -164.60175 -484.81085 0.00000 -265.42157 0.00000 DYNA PRESS> 0.00000 -322.83843 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 -412.41690 249.74825 -662.16515 302.47662 DYNA PROP> 19.82831 -409.99012 255.67397 2.42678 263.24856 DYNA INTERN> 72.77674 104.71988 0.00000 33.55607 40.16750 DYNA EXTERN> -171.99114 -470.01356 0.00000 -271.38064 0.00000 DYNA PRESS> 0.00000 -175.49904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.41690 249.74825 -662.16515 302.47662 DYNA PROP> 19.82831 -411.17086 255.67397 1.24604 263.24856 DYNA INTERN> 72.77674 104.71988 0.00000 33.55607 40.16750 DYNA EXTERN> -171.99114 -470.01356 0.00000 -271.38064 0.00000 DYNA PRESS> 0.00000 -175.49904 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 -411.47319 251.62150 -663.09469 304.74537 DYNA PROP> 21.37638 -410.03713 258.57577 1.43605 378.55373 DYNA INTERN> 79.36746 93.52129 0.00000 37.32314 40.73938 DYNA EXTERN> -150.02973 -493.90256 0.00000 -270.11367 0.00000 DYNA PRESS> 0.00000 -252.36915 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 -411.44818 235.18975 -646.63793 284.84444 DYNA PROP> 20.86051 -409.84092 242.11489 1.60726 635.22869 DYNA INTERN> 78.16212 118.16499 0.00000 28.16382 42.67915 DYNA EXTERN> -166.32099 -476.23681 0.00000 -271.25022 0.00000 DYNA PRESS> 0.00000 -423.48579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.44818 235.18975 -646.63793 284.84444 DYNA PROP> 20.86051 -408.47727 242.11489 2.97091 635.22869 DYNA INTERN> 78.16212 118.16499 0.00000 28.16382 42.67915 DYNA EXTERN> -166.32099 -476.23681 0.00000 -271.25022 0.00000 DYNA PRESS> 0.00000 -423.48579 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 -411.80920 234.83410 -646.64330 284.41371 DYNA PROP> 20.61091 -410.01574 241.47911 1.79346 174.77260 DYNA INTERN> 87.01472 104.10604 0.00000 35.65135 31.34493 DYNA EXTERN> -164.02805 -469.15399 0.00000 -271.57830 0.00000 DYNA PRESS> 0.00000 -116.51507 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 -412.10923 257.81862 -669.92786 312.25086 DYNA PROP> 20.50119 -409.91058 264.14306 2.19866 69.63846 DYNA INTERN> 76.06466 104.11119 0.00000 31.25804 34.52029 DYNA EXTERN> -162.32493 -487.29238 0.00000 -266.26473 0.00000 DYNA PRESS> 0.00000 -46.42564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.10923 257.81862 -669.92786 312.25086 DYNA PROP> 20.50119 -412.67961 264.14306 -0.57038 69.63846 DYNA INTERN> 76.06466 104.11119 0.00000 31.25804 34.52029 DYNA EXTERN> -162.32493 -487.29238 0.00000 -266.26473 0.00000 DYNA PRESS> 0.00000 -46.42564 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 -412.31686 254.62800 -666.94486 308.38661 DYNA PROP> 20.35878 -410.09990 261.00449 2.21696 93.18936 DYNA INTERN> 75.03736 95.58309 0.00000 24.31161 39.80454 DYNA EXTERN> -151.48208 -481.60381 0.00000 -268.59557 0.00000 DYNA PRESS> 0.00000 -62.12624 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 -412.86871 257.34056 -670.20926 311.67186 DYNA PROP> 19.64829 -409.94751 263.15857 2.92120 480.28028 DYNA INTERN> 78.15743 104.11921 0.00000 33.88596 27.99332 DYNA EXTERN> -167.80975 -474.12066 0.00000 -272.43479 0.00000 DYNA PRESS> 0.00000 -320.18686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.04483 242.68325 -654.72808 293.92002 AVER PROP> 20.33513 -409.90260 249.11084 2.14223 250.20506 AVER INTERN> 77.21501 107.52774 0.00000 31.69329 36.44079 AVER EXTERN> -159.76625 -479.29785 0.00000 -268.54081 0.00000 AVER PRESS> 0.00000 -166.80338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1160.00000 0.38762 9.11955 9.35637 11.04492 FLUC PROP> 0.66676 0.09138 8.88725 0.41470 222.19288 FLUC INTERN> 6.04450 6.11832 0.00000 3.61315 4.20142 FLUC EXTERN> 5.87689 6.61992 0.00000 3.00130 0.00000 FLUC PRESS> 0.00000 148.12859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92502881E-04 -1.92502881E-04 E AT STEP 0 : -409.80626 -409.80626 CORR. COEFFICIENT : -0.60812455 -0.60812455 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.86871 257.34056 -670.20926 311.67186 DYNA PROP> 19.64829 -412.87034 263.15857 -0.00163 480.28028 DYNA INTERN> 78.15743 104.11921 0.00000 33.88596 27.99332 DYNA EXTERN> -167.80975 -474.12066 0.00000 -272.43479 0.00000 DYNA PRESS> 0.00000 -320.18686 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 -411.72122 234.15609 -645.87731 283.59255 DYNA PROP> 21.15395 -410.02387 241.25433 1.69735 958.04678 DYNA INTERN> 91.15734 102.02291 0.00000 39.94787 35.19996 DYNA EXTERN> -162.59108 -480.25908 0.00000 -271.35522 0.00000 DYNA PRESS> 0.00000 -638.69786 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 -412.55177 257.16177 -669.71354 311.45533 DYNA PROP> 19.89854 -409.95487 263.42167 2.59690 156.73535 DYNA INTERN> 74.77203 103.72030 0.00000 39.57303 28.94363 DYNA EXTERN> -162.98920 -481.27530 0.00000 -272.45804 0.00000 DYNA PRESS> 0.00000 -104.49023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.55177 257.16177 -669.71354 311.45533 DYNA PROP> 19.89854 -410.55665 263.42167 1.99512 156.73535 DYNA INTERN> 74.77203 103.72030 0.00000 39.57303 28.94363 DYNA EXTERN> -162.98920 -481.27530 0.00000 -272.45804 0.00000 DYNA PRESS> 0.00000 -104.49023 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 -411.93701 231.26306 -643.20007 280.08873 DYNA PROP> 20.84679 -409.90627 238.15318 2.03073 508.58375 DYNA INTERN> 76.91690 124.18724 0.00000 33.09315 37.66959 DYNA EXTERN> -158.84374 -487.30927 0.00000 -268.91394 0.00000 DYNA PRESS> 0.00000 -339.05584 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 -412.15053 245.37017 -657.52071 297.17422 DYNA PROP> 20.56939 -409.80239 251.85323 2.34814 753.31896 DYNA INTERN> 82.40339 108.87360 0.00000 38.41571 26.27551 DYNA EXTERN> -161.61042 -484.65932 0.00000 -267.21917 0.00000 DYNA PRESS> 0.00000 -502.21264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.15053 245.37017 -657.52071 297.17422 DYNA PROP> 20.56939 -411.75510 251.85323 0.39543 753.31896 DYNA INTERN> 82.40339 108.87360 0.00000 38.41571 26.27551 DYNA EXTERN> -161.61042 -484.65932 0.00000 -267.21917 0.00000 DYNA PRESS> 0.00000 -502.21264 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 -411.30687 239.20191 -650.50878 289.70367 DYNA PROP> 21.45697 -409.91997 246.48219 1.38690 -82.91614 DYNA INTERN> 82.39189 108.80175 0.00000 32.30772 39.58147 DYNA EXTERN> -158.51414 -490.92876 0.00000 -264.14871 0.00000 DYNA PRESS> 0.00000 55.27743 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 -411.97290 236.49433 -648.46723 286.42446 DYNA PROP> 21.00222 -410.01175 243.27494 1.96115 553.92400 DYNA INTERN> 87.98968 114.23366 0.00000 30.82609 36.62757 DYNA EXTERN> -170.09703 -476.42939 0.00000 -271.61782 0.00000 DYNA PRESS> 0.00000 -369.28267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.97290 236.49433 -648.46723 286.42446 DYNA PROP> 21.00222 -408.95534 243.27494 3.01756 553.92400 DYNA INTERN> 87.98968 114.23366 0.00000 30.82609 36.62757 DYNA EXTERN> -170.09703 -476.42939 0.00000 -271.61782 0.00000 DYNA PRESS> 0.00000 -369.28267 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 -412.43052 246.40379 -658.83431 298.42606 DYNA PROP> 20.32590 -409.95132 252.65552 2.47920 293.33136 DYNA INTERN> 78.19545 105.45740 0.00000 27.83998 28.90575 DYNA EXTERN> -152.89355 -477.17537 0.00000 -269.16397 0.00000 DYNA PRESS> 0.00000 -195.55424 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 -412.23050 249.39297 -661.62347 302.04633 DYNA PROP> 20.50929 -410.06730 255.78881 2.16320 667.04915 DYNA INTERN> 76.87263 110.37381 0.00000 35.10110 39.57443 DYNA EXTERN> -166.63888 -486.72014 0.00000 -270.18643 0.00000 DYNA PRESS> 0.00000 -444.69943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.23050 249.39297 -661.62347 302.04633 DYNA PROP> 20.50929 -408.91512 255.78881 3.31537 667.04915 DYNA INTERN> 76.87263 110.37381 0.00000 35.10110 39.57443 DYNA EXTERN> -166.63888 -486.72014 0.00000 -270.18643 0.00000 DYNA PRESS> 0.00000 -444.69943 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 -412.12832 251.23897 -663.36729 304.28207 DYNA PROP> 19.90913 -409.86477 257.37548 2.26354 169.12202 DYNA INTERN> 68.39423 106.70526 0.00000 29.83611 38.44490 DYNA EXTERN> -172.52652 -464.47785 0.00000 -269.74342 0.00000 DYNA PRESS> 0.00000 -112.74801 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 -411.68848 245.00187 -656.69035 296.72815 DYNA PROP> 20.17314 -409.89084 251.45403 1.79764 215.94369 DYNA INTERN> 73.04890 112.14134 0.00000 26.77730 34.98246 DYNA EXTERN> -160.33588 -475.30024 0.00000 -268.00423 0.00000 DYNA PRESS> 0.00000 -143.96246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.10882 243.13697 -655.24579 294.46953 AVER PROP> 20.55173 -409.93588 249.65436 2.17294 235.67570 AVER INTERN> 78.00054 108.78235 0.00000 34.15177 35.91619 AVER EXTERN> -160.03619 -483.32620 0.00000 -268.73425 0.00000 AVER PRESS> 0.00000 -157.11713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1162.00000 0.32786 8.38197 8.58213 10.15162 FLUC PROP> 0.56234 0.08742 8.20626 0.34254 273.91868 FLUC INTERN> 5.80465 6.85534 0.00000 4.67065 4.01027 FLUC EXTERN> 6.76363 7.01627 0.00000 1.95196 0.00000 FLUC PRESS> 0.00000 182.61246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.04222865E-05 6.04222865E-05 E AT STEP 0 : -409.96612 -409.96612 CORR. COEFFICIENT : 0.19951318 0.19951318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68848 245.00187 -656.69035 296.72815 DYNA PROP> 20.17314 -408.23116 251.45403 3.45732 215.94369 DYNA INTERN> 73.04890 112.14134 0.00000 26.77730 34.98246 DYNA EXTERN> -160.33588 -475.30024 0.00000 -268.00423 0.00000 DYNA PRESS> 0.00000 -143.96246 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 -412.34841 239.09443 -651.44284 289.57351 DYNA PROP> 19.81984 -409.91999 245.20766 2.42842 718.88356 DYNA INTERN> 83.20148 103.52022 0.00000 28.51176 35.71136 DYNA EXTERN> -163.18502 -471.99826 0.00000 -267.20437 0.00000 DYNA PRESS> 0.00000 -479.25571 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 -412.21856 239.81374 -652.03231 290.44468 DYNA PROP> 19.51940 -409.84519 245.84276 2.37337 164.86281 DYNA INTERN> 63.09605 129.80335 0.00000 29.40170 39.29382 DYNA EXTERN> -162.79332 -482.35165 0.00000 -268.48227 0.00000 DYNA PRESS> 0.00000 -109.90854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.21856 239.81374 -652.03231 290.44468 DYNA PROP> 19.51940 -412.39717 245.84276 -0.17861 164.86281 DYNA INTERN> 63.09605 129.80335 0.00000 29.40170 39.29382 DYNA EXTERN> -162.79332 -482.35165 0.00000 -268.48227 0.00000 DYNA PRESS> 0.00000 -109.90854 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 -411.93393 241.88923 -653.82316 292.95836 DYNA PROP> 20.10235 -409.98908 248.32693 1.94485 -356.16653 DYNA INTERN> 68.49671 111.12415 0.00000 41.24431 36.54359 DYNA EXTERN> -155.58319 -483.40415 0.00000 -272.24458 0.00000 DYNA PRESS> 0.00000 237.44436 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 -411.79417 234.71801 -646.51218 284.27311 DYNA PROP> 20.56564 -409.97322 241.41145 1.82095 87.72926 DYNA INTERN> 78.83889 98.77311 0.00000 33.92095 41.06054 DYNA EXTERN> -143.22432 -483.73994 0.00000 -272.14141 0.00000 DYNA PRESS> 0.00000 -58.48617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03641 OLD TEMPERATURE - 284.2731 NEW TEMPERATURE - 305.3484 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9775491 VELOCITY : -2.66778111E-14 -2.30135215E-14 -1.40448467E-02 ANGULAR MOMENTUM : 86.118109 -159.26964 7.41888813E-10 KINETIC ENERGY : 0.34689402 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.77195 251.74024 -646.51218 304.88917 DYNA PROP> 20.56564 -392.54131 258.43811 2.23064 89.79376 DYNA INTERN> 78.83889 98.77311 0.00000 33.92095 41.06054 DYNA EXTERN> -143.22432 -483.73994 0.00000 -272.14141 0.00000 DYNA PRESS> 0.00000 -59.86250 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 -394.26438 229.54492 -623.80930 278.00784 DYNA PROP> 20.33209 -392.56220 236.48650 1.70219 195.05187 DYNA INTERN> 77.85693 120.94713 0.00000 30.31581 43.51287 DYNA EXTERN> -151.41482 -470.86361 0.00000 -274.16360 0.00000 DYNA PRESS> 0.00000 -130.03458 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 -394.80825 260.81419 -655.62245 315.87887 DYNA PROP> 20.50594 -392.42041 267.36853 2.38785 333.53522 DYNA INTERN> 79.10857 109.76639 0.00000 30.36968 35.74286 DYNA EXTERN> -172.48555 -467.99122 0.00000 -270.13318 0.00000 DYNA PRESS> 0.00000 -222.35681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98711 OLD TEMPERATURE - 315.8789 NEW TEMPERATURE - 307.7900 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9839934 VELOCITY : 1.18637073E-15 -1.14454599E-14 -2.01445564E-03 ANGULAR MOMENTUM : -24.448261 7.4912356 1.34817457E-10 KINETIC ENERGY : 7.13638423E-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> 581600 1163.20000 -401.49481 254.12764 -655.62245 307.78061 DYNA PROP> 20.50594 -399.30893 260.67966 2.18588 332.55131 DYNA INTERN> 79.10857 109.76639 0.00000 30.36968 35.74286 DYNA EXTERN> -172.48555 -467.99122 0.00000 -270.13318 0.00000 DYNA PRESS> 0.00000 -221.70087 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 -401.54756 246.58716 -648.13472 298.64815 DYNA PROP> 20.73998 -399.18643 253.27659 2.36112 481.86057 DYNA INTERN> 79.14996 96.58028 0.00000 34.22325 36.21087 DYNA EXTERN> -158.71694 -465.57956 0.00000 -270.00259 0.00000 DYNA PRESS> 0.00000 -321.24038 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 -401.61808 260.02238 -661.64046 314.91988 DYNA PROP> 21.09719 -399.24033 266.75342 2.37775 387.91443 DYNA INTERN> 79.24799 104.25069 0.00000 30.27968 34.72152 DYNA EXTERN> -166.24917 -470.94937 0.00000 -272.94179 0.00000 DYNA PRESS> 0.00000 -258.60962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61808 260.02238 -661.64046 314.91988 DYNA PROP> 21.09719 -400.73614 266.75342 0.88194 387.91443 DYNA INTERN> 79.24799 104.25069 0.00000 30.27968 34.72152 DYNA EXTERN> -166.24917 -470.94937 0.00000 -272.94179 0.00000 DYNA PRESS> 0.00000 -258.60962 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 -401.38485 239.95617 -641.34102 290.61718 DYNA PROP> 21.26744 -399.35869 247.08937 2.02616 289.26640 DYNA INTERN> 79.78525 106.19268 0.00000 37.41082 34.03675 DYNA EXTERN> -156.41709 -468.39303 0.00000 -273.95640 0.00000 DYNA PRESS> 0.00000 -192.84427 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 -401.25003 225.40233 -626.65236 272.99064 DYNA PROP> 21.22918 -399.30562 232.49957 1.94440 165.84485 DYNA INTERN> 82.87587 121.62202 0.00000 39.52730 36.85976 DYNA EXTERN> -150.71091 -485.78470 0.00000 -271.04170 0.00000 DYNA PRESS> 0.00000 -110.56323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.36437 243.76952 -648.13389 295.23562 AVER PROP> 20.53241 -402.17826 250.33031 2.18611 258.23142 AVER INTERN> 77.88740 108.49813 0.00000 33.20808 36.27045 AVER EXTERN> -157.44268 -475.47754 0.00000 -271.07773 0.00000 AVER PRESS> 0.00000 -172.15428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1164.00000 6.72216 9.59175 9.24469 11.61682 FLUC PROP> 0.68810 6.76990 9.47263 0.35253 290.52107 FLUC INTERN> 6.36937 6.86609 0.00000 4.42473 3.99855 FLUC EXTERN> 7.04192 6.95551 0.00000 2.54813 0.00000 FLUC PRESS> 0.00000 193.68072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53188687E-02 1.53188687E-02 E AT STEP 0 : -409.84535 -409.84535 CORR. COEFFICIENT : 0.65321114 0.65321114 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.25003 225.40233 -626.65236 272.99064 DYNA PROP> 21.22918 -399.32299 232.49957 1.92703 165.84485 DYNA INTERN> 82.87587 121.62202 0.00000 39.52730 36.85976 DYNA EXTERN> -150.71091 -485.78470 0.00000 -271.04170 0.00000 DYNA PRESS> 0.00000 -110.56323 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 -401.29056 233.99938 -635.28994 283.40275 DYNA PROP> 21.09491 -399.25074 240.94322 2.03982 260.31673 DYNA INTERN> 83.45705 106.49337 0.00000 45.05967 44.46746 DYNA EXTERN> -165.85995 -476.53066 0.00000 -272.37687 0.00000 DYNA PRESS> 0.00000 -173.54449 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 -401.11991 248.86240 -649.98231 301.40375 DYNA PROP> 21.04957 -399.01706 255.81035 2.10285 -262.36548 DYNA INTERN> 73.95955 105.13133 0.00000 44.59857 30.15478 DYNA EXTERN> -157.84899 -479.75626 0.00000 -266.22131 0.00000 DYNA PRESS> 0.00000 174.91032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.11991 248.86240 -649.98231 301.40375 DYNA PROP> 21.04957 -397.44451 255.81035 3.67540 -262.36548 DYNA INTERN> 73.95955 105.13133 0.00000 44.59857 30.15478 DYNA EXTERN> -157.84899 -479.75626 0.00000 -266.22131 0.00000 DYNA PRESS> 0.00000 174.91032 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 -401.32393 241.87685 -643.20078 292.94336 DYNA PROP> 21.07805 -399.11353 248.71404 2.21039 404.07448 DYNA INTERN> 82.64747 113.20894 0.00000 35.29913 41.01093 DYNA EXTERN> -169.37837 -477.10300 0.00000 -268.88588 0.00000 DYNA PRESS> 0.00000 -269.38298 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 -401.12237 245.60686 -646.72924 297.46088 DYNA PROP> 21.74729 -399.11701 252.66909 2.00536 264.88062 DYNA INTERN> 90.24522 93.62801 0.00000 44.71118 32.69689 DYNA EXTERN> -154.45796 -486.89312 0.00000 -266.65946 0.00000 DYNA PRESS> 0.00000 -176.58708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.12237 245.60686 -646.72924 297.46088 DYNA PROP> 21.74729 -399.05324 252.66909 2.06913 264.88062 DYNA INTERN> 90.24522 93.62801 0.00000 44.71118 32.69689 DYNA EXTERN> -154.45796 -486.89312 0.00000 -266.65946 0.00000 DYNA PRESS> 0.00000 -176.58708 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 -400.60117 249.43934 -650.04051 302.10250 DYNA PROP> 22.26594 -399.15363 257.24593 1.44753 273.27741 DYNA INTERN> 84.07922 115.19681 0.00000 33.12687 32.18481 DYNA EXTERN> -160.18650 -489.29516 0.00000 -265.14656 0.00000 DYNA PRESS> 0.00000 -182.18494 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 -402.28699 261.15430 -663.44129 316.29079 DYNA PROP> 19.31111 -399.04014 267.23139 3.24684 353.12063 DYNA INTERN> 73.28175 112.57796 0.00000 33.09102 27.75947 DYNA EXTERN> -162.28389 -480.34243 0.00000 -267.52516 0.00000 DYNA PRESS> 0.00000 -235.41376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98353 OLD TEMPERATURE - 316.2908 NEW TEMPERATURE - 305.9557 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1302785 VELOCITY : 4.89093835E-15 2.25035437E-14 -4.54778364E-03 ANGULAR MOMENTUM : 28.922697 60.121126 1.45378026E-10 KINETIC ENERGY : 3.63715994E-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> 582600 1165.20000 -410.86044 252.58084 -663.44129 305.90725 DYNA PROP> 19.31111 -408.83685 258.65602 2.02360 352.16885 DYNA INTERN> 73.28175 112.57796 0.00000 33.09102 27.75947 DYNA EXTERN> -162.28389 -480.34243 0.00000 -267.52516 0.00000 DYNA PRESS> 0.00000 -234.77923 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 -410.25231 251.55087 -661.80318 304.65982 DYNA PROP> 20.67607 -408.16685 258.32681 2.08546 93.50340 DYNA INTERN> 77.58531 110.31745 0.00000 39.18102 26.94348 DYNA EXTERN> -159.51272 -484.54235 0.00000 -271.77537 0.00000 DYNA PRESS> 0.00000 -62.33560 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 -411.27247 251.28077 -662.55324 304.33269 DYNA PROP> 19.38782 -408.10016 257.45031 3.17232 570.22702 DYNA INTERN> 68.20001 104.44942 0.00000 29.19180 42.35966 DYNA EXTERN> -159.09848 -479.71282 0.00000 -267.94283 0.00000 DYNA PRESS> 0.00000 -380.15135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.27247 251.28077 -662.55324 304.33269 DYNA PROP> 19.38782 -410.46090 257.45031 0.81157 570.22702 DYNA INTERN> 68.20001 104.44942 0.00000 29.19180 42.35966 DYNA EXTERN> -159.09848 -479.71282 0.00000 -267.94283 0.00000 DYNA PRESS> 0.00000 -380.15135 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 -410.28973 237.82428 -648.11401 288.03519 DYNA PROP> 21.72822 -408.18185 245.07018 2.10788 312.53469 DYNA INTERN> 92.28370 98.72157 0.00000 38.51452 34.36461 DYNA EXTERN> -154.30315 -489.91638 0.00000 -267.77888 0.00000 DYNA PRESS> 0.00000 -208.35646 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 -410.98979 245.21526 -656.20505 296.98660 DYNA PROP> 20.09342 -408.00852 251.68682 2.98127 477.86188 DYNA INTERN> 74.43261 106.30983 0.00000 27.66827 35.84588 DYNA EXTERN> -169.00119 -455.48272 0.00000 -275.97773 0.00000 DYNA PRESS> 0.00000 -318.57459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.99247 246.12487 -651.11735 298.08826 AVER PROP> 20.86613 -402.71082 252.96483 2.28165 235.44438 AVER INTERN> 78.96916 108.98057 0.00000 37.63477 35.00361 AVER EXTERN> -159.29567 -483.63010 0.00000 -268.77967 0.00000 AVER PRESS> 0.00000 -156.96292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1166.00000 4.43001 8.99891 8.92250 10.89881 FLUC PROP> 0.75063 4.39957 8.74606 0.46920 265.51823 FLUC INTERN> 6.33080 6.78204 0.00000 4.43040 4.17574 FLUC EXTERN> 6.57138 8.04628 0.00000 2.48260 0.00000 FLUC PRESS> 0.00000 177.01216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.28927043E-02 -1.28927043E-02 E AT STEP 0 : -396.25802 -396.25802 CORR. COEFFICIENT : -0.84594605 -0.84594605 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.98979 245.21526 -656.20505 296.98660 DYNA PROP> 20.09342 -406.04980 251.68682 4.93999 477.86188 DYNA INTERN> 74.43261 106.30983 0.00000 27.66827 35.84588 DYNA EXTERN> -169.00119 -455.48272 0.00000 -275.97773 0.00000 DYNA PRESS> 0.00000 -318.57459 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 -410.53761 243.45290 -653.99051 294.85216 DYNA PROP> 20.53665 -408.03983 250.32987 2.49778 759.45926 DYNA INTERN> 76.39549 111.39922 0.00000 28.64810 39.37754 DYNA EXTERN> -158.65645 -477.83213 0.00000 -273.32227 0.00000 DYNA PRESS> 0.00000 -506.30617 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 -410.82815 241.26306 -652.09121 292.19999 DYNA PROP> 20.73669 -407.88207 247.63555 2.94608 71.72694 DYNA INTERN> 82.49863 98.99115 0.00000 40.78180 26.49045 DYNA EXTERN> -148.47328 -480.35011 0.00000 -272.02985 0.00000 DYNA PRESS> 0.00000 -47.81796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03576 OLD TEMPERATURE - 292.2000 NEW TEMPERATURE - 313.4742 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1398111 VELOCITY : 1.10662910E-14 -6.59206911E-15 -2.58665447E-03 ANGULAR MOMENTUM : 96.763191 20.699139 1.50776342E-11 KINETIC ENERGY : 1.17662927E-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> 583200 1166.40000 -393.28225 258.80896 -652.09121 313.45028 DYNA PROP> 20.73669 -391.15393 265.18589 2.12832 73.93431 DYNA INTERN> 82.49863 98.99115 0.00000 40.78180 26.49045 DYNA EXTERN> -148.47328 -480.35011 0.00000 -272.02985 0.00000 DYNA PRESS> 0.00000 -49.28954 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 -391.74981 243.51781 -635.26762 294.93077 DYNA PROP> 22.67356 -390.06260 251.54473 1.68722 282.96095 DYNA INTERN> 92.89739 104.18998 0.00000 33.98024 33.25251 DYNA EXTERN> -150.49336 -479.94534 0.00000 -269.14903 0.00000 DYNA PRESS> 0.00000 -188.64063 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 -392.62406 247.70141 -640.32547 299.99764 DYNA PROP> 22.02614 -390.08687 255.02389 2.53719 519.55434 DYNA INTERN> 95.89489 108.05804 0.00000 33.19394 35.29983 DYNA EXTERN> -163.91523 -479.78463 0.00000 -269.07231 0.00000 DYNA PRESS> 0.00000 -346.36956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99051 OLD TEMPERATURE - 299.9976 NEW TEMPERATURE - 294.3278 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1451949 VELOCITY : 1.62030641E-15 -7.06026951E-15 -9.10803544E-04 ANGULAR MOMENTUM : 4.9785203 -9.3282518 -5.82084904E-11 KINETIC ENERGY : 1.45885535E-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> 583400 1166.80000 -397.30713 243.01834 -640.32547 294.32585 DYNA PROP> 22.02614 -394.86480 250.33873 2.44233 518.86849 DYNA INTERN> 95.89489 108.05804 0.00000 33.19394 35.29983 DYNA EXTERN> -163.91523 -479.78463 0.00000 -269.07231 0.00000 DYNA PRESS> 0.00000 -345.91232 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 -397.49111 262.81060 -660.30171 318.29678 DYNA PROP> 21.36091 -394.87476 270.01173 2.61635 249.73395 DYNA INTERN> 78.14646 104.53857 0.00000 32.68644 36.07334 DYNA EXTERN> -169.91686 -470.96347 0.00000 -270.86619 0.00000 DYNA PRESS> 0.00000 -166.48930 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 -397.37601 261.89964 -659.27564 317.19348 DYNA PROP> 22.30959 -394.78950 269.39698 2.58651 670.77410 DYNA INTERN> 90.18312 102.44146 0.00000 28.51552 33.27836 DYNA EXTERN> -168.71725 -476.32233 0.00000 -268.65454 0.00000 DYNA PRESS> 0.00000 -447.18273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99322 OLD TEMPERATURE - 317.1935 NEW TEMPERATURE - 312.9058 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1415054 VELOCITY : 3.37198987E-15 5.26455170E-15 1.00992646E-03 ANGULAR MOMENTUM : 9.3890528 -17.070187 1.24411014E-10 KINETIC ENERGY : 1.79366902E-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> 583600 1167.20000 -400.91844 258.35721 -659.27564 312.90315 DYNA PROP> 22.30959 -398.41691 265.85372 2.50153 670.36989 DYNA INTERN> 90.18312 102.44146 0.00000 28.51552 33.27836 DYNA EXTERN> -168.71725 -476.32233 0.00000 -268.65454 0.00000 DYNA PRESS> 0.00000 -446.91326 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 -400.07880 228.28807 -628.36687 276.48564 DYNA PROP> 23.11003 -398.45086 236.25541 1.62794 298.08133 DYNA INTERN> 101.68487 107.45404 0.00000 36.51568 35.40022 DYNA EXTERN> -147.00507 -497.12377 0.00000 -265.29284 0.00000 DYNA PRESS> 0.00000 -198.72089 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 -400.97417 251.38626 -652.36043 304.46046 DYNA PROP> 21.44446 -398.45634 258.59988 2.51783 677.55908 DYNA INTERN> 82.65785 103.92347 0.00000 40.64362 34.13809 DYNA EXTERN> -159.96672 -484.38713 0.00000 -269.36962 0.00000 DYNA PRESS> 0.00000 -451.70605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97417 251.38626 -652.36043 304.46046 DYNA PROP> 21.44446 -397.04956 258.59988 3.92461 677.55908 DYNA INTERN> 82.65785 103.92347 0.00000 40.64362 34.13809 DYNA EXTERN> -159.96672 -484.38713 0.00000 -269.36962 0.00000 DYNA PRESS> 0.00000 -451.70605 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 -400.36019 245.58589 -645.94608 297.43548 DYNA PROP> 21.57619 -398.48754 253.28785 1.87265 213.38167 DYNA INTERN> 76.60389 108.31396 0.00000 42.60991 34.77875 DYNA EXTERN> -155.84134 -483.62210 0.00000 -268.78916 0.00000 DYNA PRESS> 0.00000 -142.25445 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 -400.71998 246.74209 -647.46207 298.83578 DYNA PROP> 21.90004 -398.25732 254.24218 2.46266 499.75884 DYNA INTERN> 88.95636 99.89712 0.00000 36.26321 33.24850 DYNA EXTERN> -158.02927 -483.54039 0.00000 -264.25760 0.00000 DYNA PRESS> 0.00000 -333.17256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.36654 246.38282 -646.74936 298.40066 AVER PROP> 21.59622 -397.95013 253.63558 2.41641 259.06831 AVER INTERN> 83.18716 108.82058 0.00000 35.21311 34.18800 AVER EXTERN> -158.00189 -480.33427 0.00000 -269.82204 0.00000 AVER PRESS> 0.00000 -172.71221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1168.00000 5.86532 9.31527 9.03185 11.28197 FLUC PROP> 0.78727 5.89369 9.13709 0.47456 226.97456 FLUC INTERN> 6.90026 7.02073 0.00000 4.35940 3.78465 FLUC EXTERN> 6.41066 6.87998 0.00000 2.98431 0.00000 FLUC PRESS> 0.00000 151.31637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.24170933E-03 5.24170933E-03 E AT STEP 0 : -400.57360 -400.57360 CORR. COEFFICIENT : 0.25674091 0.25674091 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.71998 246.74209 -647.46207 298.83578 DYNA PROP> 21.90004 -396.97932 254.24218 3.74066 499.75884 DYNA INTERN> 88.95636 99.89712 0.00000 36.26321 33.24850 DYNA EXTERN> -158.02927 -483.54039 0.00000 -264.25760 0.00000 DYNA PRESS> 0.00000 -333.17256 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 -400.77913 262.34110 -663.12023 317.72815 DYNA PROP> 22.22050 -398.33285 269.96879 2.44628 -0.01859 DYNA INTERN> 87.60329 104.19246 0.00000 32.47792 29.41919 DYNA EXTERN> -167.52668 -480.47091 0.00000 -268.81550 0.00000 DYNA PRESS> 0.00000 0.01239 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 -401.02513 246.43183 -647.45695 298.46002 DYNA PROP> 21.60016 -398.41744 253.83065 2.60768 84.46755 DYNA INTERN> 86.50675 110.73490 0.00000 40.99536 26.48324 DYNA EXTERN> -165.23529 -474.99929 0.00000 -271.94262 0.00000 DYNA PRESS> 0.00000 -56.31170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99151 OLD TEMPERATURE - 298.4600 NEW TEMPERATURE - 293.4130 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1216822 VELOCITY : 4.68218059E-15 1.17652219E-14 2.31482670E-03 ANGULAR MOMENTUM : 97.366762 -79.524364 -8.13723788E-11 KINETIC ENERGY : 9.42322968E-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> 584200 1168.40000 -405.21856 242.23840 -647.45695 293.38124 DYNA PROP> 21.60016 -402.75024 249.63610 2.46832 83.95726 DYNA INTERN> 86.50675 110.73490 0.00000 40.99536 26.48324 DYNA EXTERN> -165.23529 -474.99929 0.00000 -271.94262 0.00000 DYNA PRESS> 0.00000 -55.97151 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 -404.82208 244.59785 -649.41993 296.23884 DYNA PROP> 21.68051 -402.59976 252.23691 2.22231 -118.19329 DYNA INTERN> 80.67204 111.58305 0.00000 38.07774 34.14251 DYNA EXTERN> -158.31059 -492.74492 0.00000 -262.83975 0.00000 DYNA PRESS> 0.00000 78.79553 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 -405.04162 241.61923 -646.66085 292.63135 DYNA PROP> 21.21774 -402.70313 248.90204 2.33849 462.99507 DYNA INTERN> 82.17413 121.45032 0.00000 32.22471 31.81783 DYNA EXTERN> -168.62146 -482.14034 0.00000 -263.56604 0.00000 DYNA PRESS> 0.00000 -308.66338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04162 241.61923 -646.66085 292.63135 DYNA PROP> 21.21774 -403.23922 248.90204 1.80240 462.99507 DYNA INTERN> 82.17413 121.45032 0.00000 32.22471 31.81783 DYNA EXTERN> -168.62146 -482.14034 0.00000 -263.56604 0.00000 DYNA PRESS> 0.00000 -308.66338 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 -405.40421 253.08952 -658.49373 306.52333 DYNA PROP> 20.54369 -402.65451 259.93473 2.74970 -218.38198 DYNA INTERN> 64.57872 98.08883 0.00000 46.47921 38.81831 DYNA EXTERN> -144.46224 -494.24508 0.00000 -267.75149 0.00000 DYNA PRESS> 0.00000 145.58798 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 -404.95390 239.87683 -644.83074 290.52109 DYNA PROP> 22.14395 -402.89316 247.38127 2.06075 606.05744 DYNA INTERN> 85.81186 106.06252 0.00000 33.59160 33.74174 DYNA EXTERN> -163.26027 -464.15789 0.00000 -276.62030 0.00000 DYNA PRESS> 0.00000 -404.03829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95390 239.87683 -644.83074 290.52109 DYNA PROP> 22.14395 -399.88863 247.38127 5.06527 606.05744 DYNA INTERN> 85.81186 106.06252 0.00000 33.59160 33.74174 DYNA EXTERN> -163.26027 -464.15789 0.00000 -276.62030 0.00000 DYNA PRESS> 0.00000 -404.03829 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 -405.90385 249.58198 -655.48583 302.27525 DYNA PROP> 20.01408 -402.57861 256.00049 3.32524 -91.15722 DYNA INTERN> 76.60638 105.18239 0.00000 41.83950 25.19162 DYNA EXTERN> -156.63772 -477.16387 0.00000 -270.50412 0.00000 DYNA PRESS> 0.00000 60.77148 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 -404.43436 236.71294 -641.14730 286.68922 DYNA PROP> 21.63695 -402.63854 244.30213 1.79582 292.56450 DYNA INTERN> 84.95698 122.06718 0.00000 33.11878 29.90375 DYNA EXTERN> -158.26734 -483.20011 0.00000 -269.72654 0.00000 DYNA PRESS> 0.00000 -195.04300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.43436 236.71294 -641.14730 286.68922 DYNA PROP> 21.63695 -402.59985 244.30213 1.83451 292.56450 DYNA INTERN> 84.95698 122.06718 0.00000 33.11878 29.90375 DYNA EXTERN> -158.26734 -483.20011 0.00000 -269.72654 0.00000 DYNA PRESS> 0.00000 -195.04300 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 -405.08661 236.36113 -641.44774 286.26313 DYNA PROP> 20.90381 -402.56614 243.29360 2.52047 -14.26535 DYNA INTERN> 76.25641 107.44644 0.00000 37.01889 37.53051 DYNA EXTERN> -153.93835 -475.15619 0.00000 -270.60545 0.00000 DYNA PRESS> 0.00000 9.51023 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 -405.42883 246.96876 -652.39758 299.11031 DYNA PROP> 20.46439 -402.62047 253.53004 2.80836 -142.16910 DYNA INTERN> 66.39035 108.75686 0.00000 35.90315 33.12420 DYNA EXTERN> -149.88776 -479.02011 0.00000 -267.66427 0.00000 DYNA PRESS> 0.00000 94.77940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.23092 245.01072 -649.24164 296.73887 AVER PROP> 21.49824 -401.81299 252.26385 2.41793 258.50822 AVER INTERN> 81.87982 108.85139 0.00000 34.96812 34.20240 AVER EXTERN> -158.33617 -481.84941 0.00000 -268.95780 0.00000 AVER PRESS> 0.00000 -172.33882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1170.00000 1.75504 8.78571 8.70152 10.64060 FLUC PROP> 0.69376 1.75484 8.61502 0.41876 265.73008 FLUC INTERN> 6.84381 7.26968 0.00000 4.64853 3.92196 FLUC EXTERN> 7.56883 6.76710 0.00000 3.62078 0.00000 FLUC PRESS> 0.00000 177.15339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.15314044E-03 -4.15314044E-03 E AT STEP 0 : -399.73434 -399.73434 CORR. COEFFICIENT : -0.68320150 -0.68320150 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42883 246.96876 -652.39758 299.11031 DYNA PROP> 20.46439 -402.82186 253.53004 2.60696 -142.16910 DYNA INTERN> 66.39035 108.75686 0.00000 35.90315 33.12420 DYNA EXTERN> -149.88776 -479.02011 0.00000 -267.66427 0.00000 DYNA PRESS> 0.00000 94.77940 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 -405.17192 242.68686 -647.85879 293.92439 DYNA PROP> 20.36515 -402.60895 249.38545 2.56298 88.61006 DYNA INTERN> 77.26085 109.66407 0.00000 36.36060 31.16717 DYNA EXTERN> -163.52749 -467.11783 0.00000 -271.66617 0.00000 DYNA PRESS> 0.00000 -59.07338 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 -405.06795 248.15749 -653.22544 300.55001 DYNA PROP> 20.28604 -402.48005 254.85056 2.58790 -190.75772 DYNA INTERN> 70.10160 108.72388 0.00000 32.48342 28.34087 DYNA EXTERN> -145.53380 -479.99728 0.00000 -267.34413 0.00000 DYNA PRESS> 0.00000 127.17182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06795 248.15749 -653.22544 300.55001 DYNA PROP> 20.28604 -402.81943 254.85056 2.24852 -190.75772 DYNA INTERN> 70.10160 108.72388 0.00000 32.48342 28.34087 DYNA EXTERN> -145.53380 -479.99728 0.00000 -267.34413 0.00000 DYNA PRESS> 0.00000 127.17182 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 -405.02554 232.50693 -637.53247 281.59521 DYNA PROP> 20.97690 -402.51542 239.48203 2.51012 502.15691 DYNA INTERN> 83.12815 107.11482 0.00000 36.18019 36.30206 DYNA EXTERN> -156.31571 -471.23838 0.00000 -272.70360 0.00000 DYNA PRESS> 0.00000 -334.77128 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 -405.13661 262.07979 -667.21640 317.41167 DYNA PROP> 20.43223 -402.57553 268.58711 2.56108 42.45482 DYNA INTERN> 74.84878 108.80701 0.00000 30.27193 31.57228 DYNA EXTERN> -154.47052 -487.22024 0.00000 -271.02565 0.00000 DYNA PRESS> 0.00000 -28.30321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13661 262.07979 -667.21640 317.41167 DYNA PROP> 20.43223 -403.51113 268.58711 1.62548 42.45482 DYNA INTERN> 74.84878 108.80701 0.00000 30.27193 31.57228 DYNA EXTERN> -154.47052 -487.22024 0.00000 -271.02565 0.00000 DYNA PRESS> 0.00000 -28.30321 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 -405.26204 267.04711 -672.30914 323.42772 DYNA PROP> 20.85533 -402.74277 273.75161 2.51927 135.03387 DYNA INTERN> 73.12373 103.76204 0.00000 36.82257 33.56302 DYNA EXTERN> -159.22275 -489.76600 0.00000 -270.59175 0.00000 DYNA PRESS> 0.00000 -90.02258 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 -405.71823 249.70199 -655.42022 302.42059 DYNA PROP> 20.79538 -402.98141 256.37151 2.73682 384.65461 DYNA INTERN> 78.17624 106.71358 0.00000 33.53895 37.48284 DYNA EXTERN> -151.72627 -484.38032 0.00000 -275.22525 0.00000 DYNA PRESS> 0.00000 -256.43640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71823 249.70199 -655.42022 302.42059 DYNA PROP> 20.79538 -403.20844 256.37151 2.50979 384.65461 DYNA INTERN> 78.17624 106.71358 0.00000 33.53895 37.48284 DYNA EXTERN> -151.72627 -484.38032 0.00000 -275.22525 0.00000 DYNA PRESS> 0.00000 -256.43640 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 -405.53752 242.56545 -648.10298 293.77735 DYNA PROP> 20.52471 -402.84954 249.19282 2.68798 495.26916 DYNA INTERN> 80.21631 106.47006 0.00000 38.69238 36.64830 DYNA EXTERN> -158.62661 -484.46653 0.00000 -267.03688 0.00000 DYNA PRESS> 0.00000 -330.17944 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 -405.70439 260.66773 -666.37211 315.70148 DYNA PROP> 19.81645 -402.58938 266.90603 3.11500 341.48315 DYNA INTERN> 80.88646 95.98207 0.00000 36.00883 34.27044 DYNA EXTERN> -155.91914 -492.51779 0.00000 -265.08299 0.00000 DYNA PRESS> 0.00000 -227.65543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.70439 260.66773 -666.37211 315.70148 DYNA PROP> 19.81645 -401.71675 266.90603 3.98763 341.48315 DYNA INTERN> 80.88646 95.98207 0.00000 36.00883 34.27044 DYNA EXTERN> -155.91914 -492.51779 0.00000 -265.08299 0.00000 DYNA PRESS> 0.00000 -227.65543 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 -405.24846 257.95494 -663.20340 312.41595 DYNA PROP> 20.49780 -402.71777 264.60100 2.53069 141.53861 DYNA INTERN> 76.48696 105.47204 0.00000 38.32314 40.31880 DYNA EXTERN> -163.80423 -497.31849 0.00000 -262.68161 0.00000 DYNA PRESS> 0.00000 -94.35908 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 -405.18727 253.08152 -658.26879 306.51363 DYNA PROP> 20.62580 -402.66745 259.81601 2.51983 -69.28827 DYNA INTERN> 76.94035 106.62903 0.00000 38.28078 40.02263 DYNA EXTERN> -164.13762 -489.46227 0.00000 -266.54169 0.00000 DYNA PRESS> 0.00000 46.19218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.02016 244.86049 -649.88065 296.55693 AVER PROP> 21.03766 -402.70640 251.80221 2.31377 257.87105 AVER INTERN> 79.86293 108.73855 0.00000 36.25062 34.90250 AVER EXTERN> -157.13538 -482.95520 0.00000 -269.54466 0.00000 AVER PRESS> 0.00000 -171.91404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1172.00000 0.38096 9.19934 9.42227 11.14157 FLUC PROP> 0.60833 0.14022 8.98478 0.38956 224.96785 FLUC INTERN> 6.05170 6.93956 0.00000 4.00515 4.22729 FLUC EXTERN> 6.61796 7.36404 0.00000 3.20140 0.00000 FLUC PRESS> 0.00000 149.97857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.49078584E-04 -2.49078584E-04 E AT STEP 0 : -402.58173 -402.58173 CORR. COEFFICIENT : -0.51278450 -0.51278450 VELOCITIES HAVE BEEN SCALED - 0.99100 OLD TEMPERATURE - 306.5136 NEW TEMPERATURE - 301.0211 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.3512624 VELOCITY : 5.00091376E-15 -1.16334976E-14 1.81383237E-02 ANGULAR MOMENTUM : -107.65479 -515.25228 -3.43625474E-10 KINETIC ENERGY : 0.57857159 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.54517 247.72362 -658.26879 300.02454 DYNA PROP> 20.62580 -408.29961 254.45732 2.24556 -69.79030 DYNA INTERN> 76.94035 106.62903 0.00000 38.28078 40.02263 DYNA EXTERN> -164.13762 -489.46227 0.00000 -266.54169 0.00000 DYNA PRESS> 0.00000 46.52687 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 -410.37714 253.79702 -664.17416 307.38019 DYNA PROP> 20.72229 -408.05764 260.51071 2.31950 362.55169 DYNA INTERN> 88.99436 107.36250 0.00000 40.06327 29.85578 DYNA EXTERN> -169.85491 -494.83334 0.00000 -265.76181 0.00000 DYNA PRESS> 0.00000 -241.70113 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 -410.19042 243.84708 -654.03750 295.32956 DYNA PROP> 21.03687 -408.09049 250.75082 2.09992 489.73943 DYNA INTERN> 82.75945 109.35935 0.00000 43.91899 40.26886 DYNA EXTERN> -172.54712 -487.30241 0.00000 -270.49462 0.00000 DYNA PRESS> 0.00000 -326.49295 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> 586200 1172.40000 -410.19042 243.84708 -654.03750 295.32956 DYNA PROP> 21.03687 -407.55821 250.75082 2.63220 489.73943 DYNA INTERN> 82.75945 109.35935 0.00000 43.91899 40.26886 DYNA EXTERN> -172.54712 -487.30241 0.00000 -270.49462 0.00000 DYNA PRESS> 0.00000 -326.49295 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 -410.32673 245.54570 -655.87243 297.38681 DYNA PROP> 20.81363 -408.07869 252.38966 2.24804 81.04001 DYNA INTERN> 75.03608 105.86617 0.00000 40.86174 39.69993 DYNA EXTERN> -156.18153 -491.60759 0.00000 -269.54722 0.00000 DYNA PRESS> 0.00000 -54.02667 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 -410.76565 234.79699 -645.56264 284.36876 DYNA PROP> 20.54376 -408.12689 241.25077 2.63876 558.78734 DYNA INTERN> 83.49374 120.20898 0.00000 40.15540 34.09111 DYNA EXTERN> -176.56207 -479.15973 0.00000 -267.79007 0.00000 DYNA PRESS> 0.00000 -372.52489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.76565 234.79699 -645.56264 284.36876 DYNA PROP> 20.54376 -409.68865 241.25077 1.07700 558.78734 DYNA INTERN> 83.49374 120.20898 0.00000 40.15540 34.09111 DYNA EXTERN> -176.56207 -479.15973 0.00000 -267.79007 0.00000 DYNA PRESS> 0.00000 -372.52489 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 -410.42685 249.17173 -659.59858 301.77838 DYNA PROP> 20.91254 -407.94404 255.90553 2.48281 589.85486 DYNA INTERN> 86.53027 108.47421 0.00000 29.12948 30.84270 DYNA EXTERN> -160.40942 -490.72894 0.00000 -263.43688 0.00000 DYNA PRESS> 0.00000 -393.23657 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 -410.18129 241.16730 -651.34859 292.08400 DYNA PROP> 21.14819 -408.13255 248.21733 2.04874 66.28256 DYNA INTERN> 78.17028 121.94857 0.00000 34.87182 32.63906 DYNA EXTERN> -155.99823 -494.52907 0.00000 -268.45102 0.00000 DYNA PRESS> 0.00000 -44.18838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18129 241.16730 -651.34859 292.08400 DYNA PROP> 21.14819 -408.27284 248.21733 1.90845 66.28256 DYNA INTERN> 78.17028 121.94857 0.00000 34.87182 32.63906 DYNA EXTERN> -155.99823 -494.52907 0.00000 -268.45102 0.00000 DYNA PRESS> 0.00000 -44.18838 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 -410.37367 242.00654 -652.38021 293.10044 DYNA PROP> 20.66814 -408.15890 248.81410 2.21477 126.11120 DYNA INTERN> 74.49952 104.42954 0.00000 43.35017 36.32150 DYNA EXTERN> -160.19433 -483.27849 0.00000 -267.50812 0.00000 DYNA PRESS> 0.00000 -84.07414 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 -410.89401 251.84760 -662.74161 305.01920 DYNA PROP> 19.85087 -408.03546 258.13453 2.85855 17.17464 DYNA INTERN> 61.84689 104.38055 0.00000 37.61104 40.18359 DYNA EXTERN> -166.07245 -472.55989 0.00000 -268.13133 0.00000 DYNA PRESS> 0.00000 -11.44976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.89401 251.84760 -662.74161 305.01920 DYNA PROP> 19.85087 -408.62917 258.13453 2.26484 17.17464 DYNA INTERN> 61.84689 104.38055 0.00000 37.61104 40.18359 DYNA EXTERN> -166.07245 -472.55989 0.00000 -268.13133 0.00000 DYNA PRESS> 0.00000 -11.44976 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 -410.06628 220.87869 -630.94497 267.51194 DYNA PROP> 21.42327 -408.19886 228.08214 1.86742 294.00751 DYNA INTERN> 79.55577 118.52930 0.00000 37.79321 36.46725 DYNA EXTERN> -162.28845 -468.13306 0.00000 -272.86898 0.00000 DYNA PRESS> 0.00000 -196.00501 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 -410.09194 224.49323 -634.58517 271.88961 DYNA PROP> 22.11375 -408.18462 231.75030 1.90732 949.53584 DYNA INTERN> 90.53861 106.40192 0.00000 29.45789 35.75444 DYNA EXTERN> -154.40634 -465.77531 0.00000 -276.55639 0.00000 DYNA PRESS> 0.00000 -633.02389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.37836 241.87301 -652.25137 292.93872 AVER PROP> 21.07294 -408.10235 248.70171 2.27600 251.23442 AVER INTERN> 80.96470 106.79246 0.00000 38.63718 35.32561 AVER EXTERN> -160.98412 -485.01273 0.00000 -267.97448 0.00000 AVER PRESS> 0.00000 -167.48962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1174.00000 0.34706 9.16984 9.36218 11.10583 FLUC PROP> 0.59179 0.07273 8.96738 0.36974 259.10820 FLUC INTERN> 6.68612 6.99970 0.00000 5.84294 3.82295 FLUC EXTERN> 6.76677 7.90705 0.00000 2.94083 0.00000 FLUC PRESS> 0.00000 172.73880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.99143121E-05 -7.99143121E-05 E AT STEP 0 : -408.06235 -408.06235 CORR. COEFFICIENT : -0.31721087 -0.31721087 VELOCITIES HAVE BEEN SCALED - 1.05293 OLD TEMPERATURE - 271.8896 NEW TEMPERATURE - 301.4355 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4251379 VELOCITY : -3.26996906E-15 -7.91532513E-15 -4.72145712E-03 ANGULAR MOMENTUM : 144.66521 -6.3735188 -1.36674432E-10 KINETIC ENERGY : 3.92026033E-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> 587000 1174.00000 -385.75294 248.83223 -634.58517 301.36721 DYNA PROP> 22.11375 -383.32938 256.09537 2.42356 952.67550 DYNA INTERN> 90.53861 106.40192 0.00000 29.45789 35.75444 DYNA EXTERN> -154.40634 -465.77531 0.00000 -276.55639 0.00000 DYNA PRESS> 0.00000 -635.11700 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 -385.57545 249.33634 -634.91179 301.97775 DYNA PROP> 22.50568 -383.32098 256.71744 2.25447 357.68771 DYNA INTERN> 96.18426 104.28462 0.00000 35.58840 37.49453 DYNA EXTERN> -156.79525 -480.18079 0.00000 -271.48757 0.00000 DYNA PRESS> 0.00000 -238.45847 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 -386.00059 251.59460 -637.59519 304.71279 DYNA PROP> 21.02078 -383.25169 258.58652 2.74891 416.42599 DYNA INTERN> 75.58441 113.97149 0.00000 42.63662 45.93166 DYNA EXTERN> -159.06342 -486.66128 0.00000 -269.99468 0.00000 DYNA PRESS> 0.00000 -277.61733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98016 OLD TEMPERATURE - 304.7128 NEW TEMPERATURE - 292.7432 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4326260 VELOCITY : -6.05516959E-15 5.26985476E-15 -8.21660652E-04 ANGULAR MOMENTUM : 70.622274 4.8883861 -9.86886657E-12 KINETIC ENERGY : 1.18726534E-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> 587200 1174.40000 -395.88894 241.70625 -637.59519 292.73674 DYNA PROP> 21.02078 -393.56217 248.69602 2.32677 415.33968 DYNA INTERN> 75.58441 113.97149 0.00000 42.63662 45.93166 DYNA EXTERN> -159.06342 -486.66128 0.00000 -269.99468 0.00000 DYNA PRESS> 0.00000 -276.89312 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 -395.85053 257.05924 -652.90977 311.33115 DYNA PROP> 21.75672 -393.70309 264.49255 2.14744 512.12974 DYNA INTERN> 82.03593 110.46440 0.00000 36.47254 35.10746 DYNA EXTERN> -154.84082 -488.20217 0.00000 -273.94712 0.00000 DYNA PRESS> 0.00000 -341.41983 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 -396.02752 246.99471 -643.02224 299.14174 DYNA PROP> 21.38113 -393.57306 253.97196 2.45447 245.22474 DYNA INTERN> 83.83570 104.86320 0.00000 38.62498 38.73420 DYNA EXTERN> -143.64558 -498.64874 0.00000 -266.78599 0.00000 DYNA PRESS> 0.00000 -163.48316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97999 OLD TEMPERATURE - 299.1417 NEW TEMPERATURE - 287.2918 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4446095 VELOCITY : 3.86220745E-15 -2.57823512E-15 -3.61532380E-03 ANGULAR MOMENTUM : 41.659156 4.1512020 8.14212135E-11 KINETIC ENERGY : 2.29856722E-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> 587400 1174.80000 -405.83627 237.18597 -643.02224 287.26211 DYNA PROP> 21.38113 -403.51379 244.16034 2.32248 243.93526 DYNA INTERN> 83.83570 104.86320 0.00000 38.62498 38.73420 DYNA EXTERN> -143.64558 -498.64874 0.00000 -266.78599 0.00000 DYNA PRESS> 0.00000 -162.62351 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 -406.43438 239.71183 -646.14621 290.32125 DYNA PROP> 20.14696 -403.59493 246.10559 2.83945 42.41185 DYNA INTERN> 80.69628 116.14874 0.00000 36.41993 37.31272 DYNA EXTERN> -159.17499 -488.92381 0.00000 -268.62507 0.00000 DYNA PRESS> 0.00000 -28.27457 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 -406.00809 257.23449 -663.24257 311.54340 DYNA PROP> 21.35423 -403.68783 264.27529 2.32025 -89.37170 DYNA INTERN> 79.81481 100.23150 0.00000 34.51429 34.00972 DYNA EXTERN> -138.41071 -504.92733 0.00000 -268.47486 0.00000 DYNA PRESS> 0.00000 59.58114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00809 257.23449 -663.24257 311.54340 DYNA PROP> 21.35423 -400.81706 264.27529 5.19103 -89.37170 DYNA INTERN> 79.81481 100.23150 0.00000 34.51429 34.00972 DYNA EXTERN> -138.41071 -504.92733 0.00000 -268.47486 0.00000 DYNA PRESS> 0.00000 59.58114 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 -406.57925 258.24079 -664.82005 312.76216 DYNA PROP> 20.38218 -403.56872 264.62018 3.01054 298.41856 DYNA INTERN> 80.18457 98.67686 0.00000 35.95887 30.47457 DYNA EXTERN> -150.89428 -487.44950 0.00000 -271.77112 0.00000 DYNA PRESS> 0.00000 -198.94571 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 -406.42427 249.94876 -656.37303 302.71947 DYNA PROP> 20.44058 -403.59970 256.39413 2.82457 406.19681 DYNA INTERN> 76.52172 114.65917 0.00000 41.79594 25.59398 DYNA EXTERN> -164.41407 -477.46250 0.00000 -273.06728 0.00000 DYNA PRESS> 0.00000 -270.79788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.42427 249.94876 -656.37303 302.71947 DYNA PROP> 20.44058 -405.02666 256.39413 1.39761 406.19681 DYNA INTERN> 76.52172 114.65917 0.00000 41.79594 25.59398 DYNA EXTERN> -164.41407 -477.46250 0.00000 -273.06728 0.00000 DYNA PRESS> 0.00000 -270.79788 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 -405.92259 237.83903 -643.76161 288.05305 DYNA PROP> 20.75405 -403.59669 244.72885 2.32590 276.01984 DYNA INTERN> 78.68103 116.72879 0.00000 35.91646 29.87632 DYNA EXTERN> -154.71139 -476.50353 0.00000 -273.74929 0.00000 DYNA PRESS> 0.00000 -184.01323 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 -405.64498 225.83112 -631.47610 273.50996 DYNA PROP> 22.01529 -403.64562 233.14038 1.99936 501.74508 DYNA INTERN> 84.47219 121.20718 0.00000 36.35391 33.14674 DYNA EXTERN> -152.96017 -477.83725 0.00000 -275.85871 0.00000 DYNA PRESS> 0.00000 -334.49672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.90381 248.07445 -647.97827 300.44944 AVER PROP> 21.29666 -397.56048 255.10245 2.34334 239.43206 AVER INTERN> 82.44082 108.07680 0.00000 37.43926 33.97649 AVER EXTERN> -153.80670 -484.84198 0.00000 -271.26296 0.00000 AVER PRESS> 0.00000 -159.62137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1176.00000 8.08835 9.47497 10.20704 11.47538 FLUC PROP> 0.65095 8.11934 9.29399 0.42012 291.38288 FLUC INTERN> 6.93195 6.70349 0.00000 4.40281 4.02737 FLUC EXTERN> 7.05790 9.95680 0.00000 2.89433 0.00000 FLUC PRESS> 0.00000 194.25526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.43186350E-02 -2.43186350E-02 E AT STEP 0 : -385.38900 -385.38900 CORR. COEFFICIENT : -0.86462517 -0.86462517 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64498 225.83112 -631.47610 273.50996 DYNA PROP> 22.01529 -400.59619 233.14038 5.04879 501.74508 DYNA INTERN> 84.47219 121.20718 0.00000 36.35391 33.14674 DYNA EXTERN> -152.96017 -477.83725 0.00000 -275.85871 0.00000 DYNA PRESS> 0.00000 -334.49672 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 -406.43433 263.01053 -669.44486 318.53892 DYNA PROP> 20.58400 -403.56450 269.45864 2.86983 192.93853 DYNA INTERN> 83.06280 102.96834 0.00000 30.53086 26.68732 DYNA EXTERN> -156.52094 -480.17108 0.00000 -276.00215 0.00000 DYNA PRESS> 0.00000 -128.62569 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 -406.33389 241.21738 -647.55127 292.14466 DYNA PROP> 20.95125 -403.71935 247.79635 2.61454 470.52556 DYNA INTERN> 75.53902 113.26897 0.00000 34.14189 32.09803 DYNA EXTERN> -148.18848 -480.37766 0.00000 -274.03303 0.00000 DYNA PRESS> 0.00000 -313.68371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33389 241.21738 -647.55127 292.14466 DYNA PROP> 20.95125 -403.98376 247.79635 2.35013 470.52556 DYNA INTERN> 75.53902 113.26897 0.00000 34.14189 32.09803 DYNA EXTERN> -148.18848 -480.37766 0.00000 -274.03303 0.00000 DYNA PRESS> 0.00000 -313.68371 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 -406.46210 240.52983 -646.99193 291.31195 DYNA PROP> 19.70635 -403.70448 246.87449 2.75762 315.06475 DYNA INTERN> 68.41206 114.74178 0.00000 36.39139 37.11932 DYNA EXTERN> -136.79041 -491.93818 0.00000 -274.92789 0.00000 DYNA PRESS> 0.00000 -210.04317 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 -406.07749 240.96920 -647.04669 291.84409 DYNA PROP> 20.27954 -403.66043 247.41131 2.41706 -301.25819 DYNA INTERN> 69.41277 110.75229 0.00000 43.21461 34.68678 DYNA EXTERN> -153.01456 -480.78515 0.00000 -271.31342 0.00000 DYNA PRESS> 0.00000 200.83880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07749 240.96920 -647.04669 291.84409 DYNA PROP> 20.27954 -403.79047 247.41131 2.28702 -301.25819 DYNA INTERN> 69.41277 110.75229 0.00000 43.21461 34.68678 DYNA EXTERN> -153.01456 -480.78515 0.00000 -271.31342 0.00000 DYNA PRESS> 0.00000 200.83880 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 -406.21534 249.33056 -655.54590 301.97074 DYNA PROP> 20.54009 -403.69963 255.74047 2.51571 132.03496 DYNA INTERN> 81.49055 112.59822 0.00000 31.37857 30.64692 DYNA EXTERN> -166.21991 -473.74782 0.00000 -271.69243 0.00000 DYNA PRESS> 0.00000 -88.02330 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 -406.10040 247.48218 -653.58258 299.73213 DYNA PROP> 20.60995 -403.58371 253.99444 2.51668 373.58204 DYNA INTERN> 87.85229 105.32553 0.00000 32.93489 35.25550 DYNA EXTERN> -148.55058 -498.83563 0.00000 -267.56457 0.00000 DYNA PRESS> 0.00000 -249.05469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.10040 247.48218 -653.58258 299.73213 DYNA PROP> 20.60995 -402.75651 253.99444 3.34389 373.58204 DYNA INTERN> 87.85229 105.32553 0.00000 32.93489 35.25550 DYNA EXTERN> -148.55058 -498.83563 0.00000 -267.56457 0.00000 DYNA PRESS> 0.00000 -249.05469 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 -405.85634 256.82977 -662.68611 311.05324 DYNA PROP> 20.80735 -403.57527 263.47644 2.28107 179.10845 DYNA INTERN> 84.49998 98.71931 0.00000 29.21960 35.15112 DYNA EXTERN> -153.12704 -486.04614 0.00000 -271.10293 0.00000 DYNA PRESS> 0.00000 -119.40563 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 -406.60499 259.25523 -665.86022 313.99077 DYNA PROP> 19.35507 -403.41875 265.09509 3.18624 442.98024 DYNA INTERN> 70.24938 105.72407 0.00000 32.96064 36.59037 DYNA EXTERN> -158.00770 -479.70896 0.00000 -273.66801 0.00000 DYNA PRESS> 0.00000 -295.32016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60499 259.25523 -665.86022 313.99077 DYNA PROP> 19.35507 -402.95569 265.09509 3.64930 442.98024 DYNA INTERN> 70.24938 105.72407 0.00000 32.96064 36.59037 DYNA EXTERN> -158.00770 -479.70896 0.00000 -273.66801 0.00000 DYNA PRESS> 0.00000 -295.32016 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 -405.25915 232.99691 -638.25606 282.18864 DYNA PROP> 21.35072 -403.47903 240.17210 1.78012 124.53546 DYNA INTERN> 83.05919 109.12146 0.00000 38.68108 38.32317 DYNA EXTERN> -149.00570 -488.92198 0.00000 -269.51328 0.00000 DYNA PRESS> 0.00000 -83.02364 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 -405.27899 225.34547 -630.62446 272.92178 DYNA PROP> 21.66826 -403.54981 232.61507 1.72918 221.17150 DYNA INTERN> 91.70462 123.86643 0.00000 35.34658 30.76078 DYNA EXTERN> -156.55129 -480.85558 0.00000 -274.89599 0.00000 DYNA PRESS> 0.00000 -147.44766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.88124 244.85868 -650.73992 296.55474 AVER PROP> 20.84876 -403.62852 251.62049 2.25271 254.35123 AVER INTERN> 79.87171 107.76548 0.00000 36.86716 34.56006 AVER EXTERN> -154.82517 -482.62015 0.00000 -272.35901 0.00000 AVER PRESS> 0.00000 -169.56749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1178.00000 0.39656 9.00850 9.22726 10.91043 FLUC PROP> 0.65130 0.12081 8.76573 0.41059 274.20475 FLUC INTERN> 6.11449 7.27157 0.00000 4.08721 3.90379 FLUC EXTERN> 7.14384 7.34827 0.00000 2.38242 0.00000 FLUC PRESS> 0.00000 182.80317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59959858E-04 2.59959858E-04 E AT STEP 0 : -403.75863 -403.75863 CORR. COEFFICIENT : 0.62118395 0.62118395 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27899 225.34547 -630.62446 272.92178 DYNA PROP> 21.66826 -403.59334 232.61507 1.68565 221.17150 DYNA INTERN> 91.70462 123.86643 0.00000 35.34658 30.76078 DYNA EXTERN> -156.55129 -480.85558 0.00000 -274.89599 0.00000 DYNA PRESS> 0.00000 -147.44766 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 -405.26087 225.31674 -630.57761 272.88699 DYNA PROP> 21.60144 -403.34250 232.43545 1.91837 200.03462 DYNA INTERN> 88.15356 118.42643 0.00000 29.62460 39.20026 DYNA EXTERN> -159.35732 -475.78326 0.00000 -270.84188 0.00000 DYNA PRESS> 0.00000 -133.35642 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 -405.69107 245.29330 -650.98437 297.08112 DYNA PROP> 20.84016 -403.35968 252.22337 2.33139 -147.92693 DYNA INTERN> 76.60808 103.98288 0.00000 40.98099 31.24258 DYNA EXTERN> -145.70640 -485.98518 0.00000 -272.10731 0.00000 DYNA PRESS> 0.00000 98.61795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.69107 245.29330 -650.98437 297.08112 DYNA PROP> 20.84016 -402.28702 252.22337 3.40405 -147.92693 DYNA INTERN> 76.60808 103.98288 0.00000 40.98099 31.24258 DYNA EXTERN> -145.70640 -485.98518 0.00000 -272.10731 0.00000 DYNA PRESS> 0.00000 98.61795 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 -405.83863 250.90386 -656.74249 303.87621 DYNA PROP> 21.22543 -403.62198 257.83558 2.21665 560.77471 DYNA INTERN> 87.11819 98.30740 0.00000 34.63035 32.67402 DYNA EXTERN> -155.75386 -477.87941 0.00000 -275.83918 0.00000 DYNA PRESS> 0.00000 -373.84981 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 -405.44011 241.84800 -647.28810 292.90842 DYNA PROP> 21.60360 -403.56264 249.25774 1.87746 495.60141 DYNA INTERN> 80.08096 117.94885 0.00000 31.71072 34.76867 DYNA EXTERN> -152.14915 -483.47027 0.00000 -276.17789 0.00000 DYNA PRESS> 0.00000 -330.40094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.44011 241.84800 -647.28810 292.90842 DYNA PROP> 21.60360 -401.49070 249.25774 3.94941 495.60141 DYNA INTERN> 80.08096 117.94885 0.00000 31.71072 34.76867 DYNA EXTERN> -152.14915 -483.47027 0.00000 -276.17789 0.00000 DYNA PRESS> 0.00000 -330.40094 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 -406.44324 241.77429 -648.21753 292.81915 DYNA PROP> 19.60216 -403.32865 247.94390 3.11459 294.38197 DYNA INTERN> 72.68912 119.06573 0.00000 33.60530 43.60647 DYNA EXTERN> -156.12981 -488.63512 0.00000 -272.41923 0.00000 DYNA PRESS> 0.00000 -196.25465 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 -405.47628 247.25693 -652.73321 299.45932 DYNA PROP> 20.65947 -403.52236 254.30119 1.95392 416.79003 DYNA INTERN> 78.04626 118.81678 0.00000 31.81991 35.58551 DYNA EXTERN> -159.69456 -486.13122 0.00000 -271.17590 0.00000 DYNA PRESS> 0.00000 -277.86002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.47628 247.25693 -652.73321 299.45932 DYNA PROP> 20.65947 -407.05058 254.30119 -1.57430 416.79003 DYNA INTERN> 78.04626 118.81678 0.00000 31.81991 35.58551 DYNA EXTERN> -159.69456 -486.13122 0.00000 -271.17590 0.00000 DYNA PRESS> 0.00000 -277.86002 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 -405.23166 248.98640 -654.21806 301.55392 DYNA PROP> 20.78985 -403.29457 256.07440 1.93709 456.78620 DYNA INTERN> 74.49546 111.58862 0.00000 33.92332 35.57877 DYNA EXTERN> -159.27106 -476.99594 0.00000 -273.53723 0.00000 DYNA PRESS> 0.00000 -304.52413 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 -404.64546 237.40879 -642.05425 287.53198 DYNA PROP> 22.26053 -403.28559 245.08947 1.35987 34.35135 DYNA INTERN> 91.69990 89.64750 0.00000 33.44335 41.59434 DYNA EXTERN> -145.34642 -481.43715 0.00000 -271.65576 0.00000 DYNA PRESS> 0.00000 -22.90090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64546 237.40879 -642.05425 287.53198 DYNA PROP> 22.26053 -403.21896 245.08947 1.42650 34.35135 DYNA INTERN> 91.69990 89.64750 0.00000 33.44335 41.59434 DYNA EXTERN> -145.34642 -481.43715 0.00000 -271.65576 0.00000 DYNA PRESS> 0.00000 -22.90090 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 -404.49147 222.40466 -626.89614 269.36009 DYNA PROP> 22.65247 -403.18768 230.35362 1.30379 -23.30485 DYNA INTERN> 95.16131 106.80450 0.00000 35.39291 38.28764 DYNA EXTERN> -155.21085 -480.09329 0.00000 -267.23836 0.00000 DYNA PRESS> 0.00000 15.53657 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 -405.56412 241.91840 -647.48252 292.99369 DYNA PROP> 21.00208 -403.17641 248.91278 2.38771 223.42819 DYNA INTERN> 84.19926 97.90381 0.00000 43.27022 35.80123 DYNA EXTERN> -155.84093 -483.92746 0.00000 -268.88865 0.00000 DYNA PRESS> 0.00000 -148.95213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.66662 245.60062 -651.26724 297.45332 AVER PROP> 20.96005 -403.37518 252.47369 2.29144 252.43735 AVER INTERN> 80.24008 110.09901 0.00000 33.46925 34.43928 AVER EXTERN> -155.64427 -481.39417 0.00000 -272.47641 0.00000 AVER PRESS> 0.00000 -168.29157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1180.00000 0.42432 8.08059 8.34419 9.78661 FLUC PROP> 0.67367 0.16333 7.82200 0.43033 219.29840 FLUC INTERN> 6.51376 7.02113 0.00000 3.63309 3.86199 FLUC EXTERN> 5.76289 5.61088 0.00000 2.59832 0.00000 FLUC PRESS> 0.00000 146.19893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.39593922E-04 3.39593922E-04 E AT STEP 0 : -403.54515 -403.54515 CORR. COEFFICIENT : 0.60020000 0.60020000 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56412 241.91840 -647.48252 292.99369 DYNA PROP> 21.00208 -403.26892 248.91278 2.29520 223.42819 DYNA INTERN> 84.19926 97.90381 0.00000 43.27022 35.80123 DYNA EXTERN> -155.84093 -483.92746 0.00000 -268.88865 0.00000 DYNA PRESS> 0.00000 -148.95213 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 -406.30639 252.22922 -658.53561 305.48139 DYNA PROP> 20.66561 -403.30862 258.73637 2.99777 115.22408 DYNA INTERN> 74.04722 105.76779 0.00000 37.05620 37.10235 DYNA EXTERN> -164.54958 -476.12025 0.00000 -271.83936 0.00000 DYNA PRESS> 0.00000 -76.81605 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 -405.43059 236.56497 -641.99556 286.51001 DYNA PROP> 21.93113 -403.46137 243.80351 1.96922 -306.83497 DYNA INTERN> 80.60389 122.66414 0.00000 34.45978 34.86590 DYNA EXTERN> -170.93248 -473.95075 0.00000 -269.70603 0.00000 DYNA PRESS> 0.00000 204.55665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43059 236.56497 -641.99556 286.51001 DYNA PROP> 21.93113 -402.81348 243.80351 2.61710 -306.83497 DYNA INTERN> 80.60389 122.66414 0.00000 34.45978 34.86590 DYNA EXTERN> -170.93248 -473.95075 0.00000 -269.70603 0.00000 DYNA PRESS> 0.00000 204.55665 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 -406.02580 247.91044 -653.93624 300.25080 DYNA PROP> 20.74278 -403.15827 254.45658 2.86753 636.37338 DYNA INTERN> 81.38039 108.80526 0.00000 34.49945 36.61453 DYNA EXTERN> -166.70501 -475.59233 0.00000 -272.93853 0.00000 DYNA PRESS> 0.00000 -424.24892 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 -405.01995 230.83602 -635.85597 279.57153 DYNA PROP> 22.54511 -403.35129 238.53697 1.66866 153.88775 DYNA INTERN> 86.13730 104.95006 0.00000 37.77856 35.15846 DYNA EXTERN> -149.72747 -476.53400 0.00000 -273.61888 0.00000 DYNA PRESS> 0.00000 -102.59183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.01995 230.83602 -635.85597 279.57153 DYNA PROP> 22.54511 -404.25945 238.53697 0.76050 153.88775 DYNA INTERN> 86.13730 104.95006 0.00000 37.77856 35.15846 DYNA EXTERN> -149.72747 -476.53400 0.00000 -273.61888 0.00000 DYNA PRESS> 0.00000 -102.59183 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 -406.63558 262.19695 -668.83253 317.55357 DYNA PROP> 20.26187 -403.29246 268.48418 3.34312 198.09711 DYNA INTERN> 79.12528 98.97953 0.00000 29.50794 30.06979 DYNA EXTERN> -159.98239 -471.57270 0.00000 -274.95998 0.00000 DYNA PRESS> 0.00000 -132.06474 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 -405.39279 243.07829 -648.47108 294.39846 DYNA PROP> 21.91388 -403.34344 250.67564 2.04935 252.00613 DYNA INTERN> 75.41304 125.69112 0.00000 32.22109 29.35945 DYNA EXTERN> -156.33345 -483.00309 0.00000 -271.81924 0.00000 DYNA PRESS> 0.00000 -168.00409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.39279 243.07829 -648.47108 294.39846 DYNA PROP> 21.91388 -401.98632 250.67564 3.40647 252.00613 DYNA INTERN> 75.41304 125.69112 0.00000 32.22109 29.35945 DYNA EXTERN> -156.33345 -483.00309 0.00000 -271.81924 0.00000 DYNA PRESS> 0.00000 -168.00409 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 -405.99089 242.29696 -648.28784 293.45217 DYNA PROP> 20.61203 -403.26908 249.03538 2.72181 112.74484 DYNA INTERN> 71.59160 114.90791 0.00000 32.14673 36.55121 DYNA EXTERN> -148.51062 -483.47699 0.00000 -271.49769 0.00000 DYNA PRESS> 0.00000 -75.16323 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 -405.54183 242.11298 -647.65481 293.22935 DYNA PROP> 21.98983 -403.38401 249.38869 2.15782 840.99209 DYNA INTERN> 90.45219 107.94886 0.00000 36.72772 32.30683 DYNA EXTERN> -164.34695 -476.30776 0.00000 -274.43570 0.00000 DYNA PRESS> 0.00000 -560.66139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.54183 242.11298 -647.65481 293.22935 DYNA PROP> 21.98983 -401.07956 249.38869 4.46227 840.99209 DYNA INTERN> 90.45219 107.94886 0.00000 36.72772 32.30683 DYNA EXTERN> -164.34695 -476.30776 0.00000 -274.43570 0.00000 DYNA PRESS> 0.00000 -560.66139 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 -405.69514 252.41408 -658.10922 305.70528 DYNA PROP> 21.24863 -403.23107 259.49508 2.46407 450.04003 DYNA INTERN> 71.69188 112.11581 0.00000 36.02638 32.16262 DYNA EXTERN> -169.58419 -470.82393 0.00000 -269.69780 0.00000 DYNA PRESS> 0.00000 -300.02669 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 -406.23421 259.58143 -665.81564 314.38585 DYNA PROP> 20.53570 -403.30550 265.93552 2.92871 392.44800 DYNA INTERN> 78.34710 103.51411 0.00000 33.68006 32.31977 DYNA EXTERN> -164.45095 -476.13974 0.00000 -273.08599 0.00000 DYNA PRESS> 0.00000 -261.63200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.66686 245.42895 -651.09581 297.24541 AVER PROP> 21.39999 -403.31088 252.49564 2.35598 262.49412 AVER INTERN> 82.25537 107.52225 0.00000 36.13812 34.06965 AVER EXTERN> -160.57903 -478.32329 0.00000 -272.17888 0.00000 AVER PRESS> 0.00000 -174.99608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1182.00000 0.46140 8.38746 8.69875 10.15827 FLUC PROP> 0.75784 0.08792 8.11048 0.50112 257.46316 FLUC INTERN> 6.22760 6.73384 0.00000 4.15227 3.85455 FLUC EXTERN> 5.88840 5.70003 0.00000 2.23129 0.00000 FLUC PRESS> 0.00000 171.64211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.91230451E-05 -1.91230451E-05 E AT STEP 0 : -403.30131 -403.30131 CORR. COEFFICIENT : -6.27877014E-02 -6.27877014E-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> 591000 1182.00000 -406.23421 259.58143 -665.81564 314.38585 DYNA PROP> 20.53570 -404.21103 265.93552 2.02317 392.44800 DYNA INTERN> 78.34710 103.51411 0.00000 33.68006 32.31977 DYNA EXTERN> -164.45095 -476.13974 0.00000 -273.08599 0.00000 DYNA PRESS> 0.00000 -261.63200 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 -405.58243 251.78817 -657.37060 304.94722 DYNA PROP> 21.34937 -403.38281 258.70224 2.19963 342.98908 DYNA INTERN> 85.59367 92.28007 0.00000 36.18815 38.76965 DYNA EXTERN> -164.65686 -471.81402 0.00000 -273.73128 0.00000 DYNA PRESS> 0.00000 -228.65939 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 -405.76403 259.60579 -665.36982 314.41534 DYNA PROP> 20.09414 -403.21390 266.11989 2.55013 272.32363 DYNA INTERN> 76.58222 112.36126 0.00000 38.94129 27.11914 DYNA EXTERN> -163.22576 -484.82674 0.00000 -272.32122 0.00000 DYNA PRESS> 0.00000 -181.54909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76403 259.60579 -665.36982 314.41534 DYNA PROP> 20.09414 -402.29034 266.11989 3.47369 272.32363 DYNA INTERN> 76.58222 112.36126 0.00000 38.94129 27.11914 DYNA EXTERN> -163.22576 -484.82674 0.00000 -272.32122 0.00000 DYNA PRESS> 0.00000 -181.54909 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 -405.49176 243.64452 -649.13629 295.08424 DYNA PROP> 21.08139 -403.41702 250.52802 2.07475 281.46155 DYNA INTERN> 91.72101 102.36931 0.00000 37.24028 36.77611 DYNA EXTERN> -167.35180 -479.04074 0.00000 -270.85046 0.00000 DYNA PRESS> 0.00000 -187.64104 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 -406.03400 260.23044 -666.26444 315.17187 DYNA PROP> 20.47276 -403.25771 266.49264 2.77629 228.77218 DYNA INTERN> 76.63541 105.05443 0.00000 37.10932 32.60434 DYNA EXTERN> -155.07861 -494.35118 0.00000 -268.23816 0.00000 DYNA PRESS> 0.00000 -152.51479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03400 260.23044 -666.26444 315.17187 DYNA PROP> 20.47276 -403.49924 266.49264 2.53476 228.77218 DYNA INTERN> 76.63541 105.05443 0.00000 37.10932 32.60434 DYNA EXTERN> -155.07861 -494.35118 0.00000 -268.23816 0.00000 DYNA PRESS> 0.00000 -152.51479 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 -405.69746 252.43396 -658.13142 305.72935 DYNA PROP> 20.74641 -403.33403 259.14767 2.36343 359.01707 DYNA INTERN> 82.27347 102.36348 0.00000 39.23706 30.92928 DYNA EXTERN> -149.72014 -493.30175 0.00000 -269.91281 0.00000 DYNA PRESS> 0.00000 -239.34471 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 -405.90150 246.66119 -652.56269 298.73781 DYNA PROP> 20.82523 -403.33247 253.27411 2.56903 240.75080 DYNA INTERN> 86.50628 102.11527 0.00000 37.62705 37.16795 DYNA EXTERN> -153.61996 -492.10252 0.00000 -270.25675 0.00000 DYNA PRESS> 0.00000 -160.50053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90150 246.66119 -652.56269 298.73781 DYNA PROP> 20.82523 -405.01590 253.27411 0.88560 240.75080 DYNA INTERN> 86.50628 102.11527 0.00000 37.62705 37.16795 DYNA EXTERN> -153.61996 -492.10252 0.00000 -270.25675 0.00000 DYNA PRESS> 0.00000 -160.50053 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 -406.01770 239.60371 -645.62141 290.19031 DYNA PROP> 20.76651 -403.26659 246.04991 2.75111 205.32917 DYNA INTERN> 81.07562 99.98350 0.00000 46.00572 38.29860 DYNA EXTERN> -167.64230 -473.39171 0.00000 -269.95084 0.00000 DYNA PRESS> 0.00000 -136.88612 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 -405.90893 251.35058 -657.25951 304.41725 DYNA PROP> 20.74976 -403.22507 257.93444 2.68385 -417.26741 DYNA INTERN> 70.57835 101.76253 0.00000 36.74058 31.10659 DYNA EXTERN> -143.56687 -483.51056 0.00000 -270.37012 0.00000 DYNA PRESS> 0.00000 278.17827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90893 251.35058 -657.25951 304.41725 DYNA PROP> 20.74976 -399.03823 257.93444 6.87070 -417.26741 DYNA INTERN> 70.57835 101.76253 0.00000 36.74058 31.10659 DYNA EXTERN> -143.56687 -483.51056 0.00000 -270.37012 0.00000 DYNA PRESS> 0.00000 278.17827 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 -406.33559 250.09076 -656.42635 302.89144 DYNA PROP> 20.33021 -403.31995 256.39732 3.01565 489.27067 DYNA INTERN> 77.04496 101.82067 0.00000 37.22646 36.77022 DYNA EXTERN> -157.13700 -478.95341 0.00000 -273.19826 0.00000 DYNA PRESS> 0.00000 -326.18045 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 -406.04535 241.89019 -647.93554 292.95953 DYNA PROP> 20.59586 -403.37933 248.43113 2.66602 215.57553 DYNA INTERN> 74.28182 112.32867 0.00000 41.05628 36.43469 DYNA EXTERN> -160.73652 -475.46500 0.00000 -275.83548 0.00000 DYNA PRESS> 0.00000 -143.71702 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.60217 246.39015 -651.99232 298.40954 AVER PROP> 21.07020 -403.31729 253.24465 2.28488 252.19738 AVER INTERN> 81.84330 109.26809 0.00000 37.52593 32.79915 AVER EXTERN> -159.54104 -482.30425 0.00000 -271.58351 0.00000 AVER PRESS> 0.00000 -168.13159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1184.00000 0.41234 8.76092 9.00992 10.61058 FLUC PROP> 0.68255 0.07369 8.50644 0.44440 266.79618 FLUC INTERN> 6.72089 7.17208 0.00000 3.89711 3.73181 FLUC EXTERN> 7.18043 6.57807 0.00000 2.53955 0.00000 FLUC PRESS> 0.00000 177.86412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.34190342E-04 -1.34190342E-04 E AT STEP 0 : -403.25013 -403.25013 CORR. COEFFICIENT : -0.52564763 -0.52564763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.04535 241.89019 -647.93554 292.95953 DYNA PROP> 20.59586 -403.44644 248.43113 2.59890 215.57553 DYNA INTERN> 74.28182 112.32867 0.00000 41.05628 36.43469 DYNA EXTERN> -160.73652 -475.46500 0.00000 -275.83548 0.00000 DYNA PRESS> 0.00000 -143.71702 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 -405.67614 241.19256 -646.86870 292.11461 DYNA PROP> 21.20142 -403.30840 248.12909 2.36774 206.36112 DYNA INTERN> 78.52416 117.69013 0.00000 38.35949 32.08575 DYNA EXTERN> -168.81380 -469.50677 0.00000 -275.20767 0.00000 DYNA PRESS> 0.00000 -137.57408 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 -405.21168 237.21811 -642.42979 287.30104 DYNA PROP> 21.67143 -403.38582 244.65883 1.82586 90.72698 DYNA INTERN> 79.09288 103.66812 0.00000 41.95402 32.97765 DYNA EXTERN> -144.32028 -482.95176 0.00000 -272.85042 0.00000 DYNA PRESS> 0.00000 -60.48465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21168 237.21811 -642.42979 287.30104 DYNA PROP> 21.67143 -401.09825 244.65883 4.11343 90.72698 DYNA INTERN> 79.09288 103.66812 0.00000 41.95402 32.97765 DYNA EXTERN> -144.32028 -482.95176 0.00000 -272.85042 0.00000 DYNA PRESS> 0.00000 -60.48465 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 -405.43608 241.59188 -647.02796 292.59823 DYNA PROP> 21.20347 -403.20385 248.61382 2.23224 -220.73055 DYNA INTERN> 82.24034 98.79689 0.00000 46.92320 34.06460 DYNA EXTERN> -152.78809 -484.78032 0.00000 -271.48458 0.00000 DYNA PRESS> 0.00000 147.15370 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 -405.46660 239.29922 -644.76582 289.82152 DYNA PROP> 21.44348 -403.26844 246.46439 2.19816 215.50654 DYNA INTERN> 78.21353 118.78462 0.00000 30.76808 32.32091 DYNA EXTERN> -150.66686 -482.57133 0.00000 -271.61476 0.00000 DYNA PRESS> 0.00000 -143.67102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.46660 239.29922 -644.76582 289.82152 DYNA PROP> 21.44348 -400.37905 246.46439 5.08755 215.50654 DYNA INTERN> 78.21353 118.78462 0.00000 30.76808 32.32091 DYNA EXTERN> -150.66686 -482.57133 0.00000 -271.61476 0.00000 DYNA PRESS> 0.00000 -143.67102 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 -405.75591 240.51820 -646.27411 291.29786 DYNA PROP> 20.72409 -403.39811 247.38481 2.35780 574.87568 DYNA INTERN> 78.97301 123.50375 0.00000 31.10588 34.99688 DYNA EXTERN> -163.79775 -478.69651 0.00000 -272.35937 0.00000 DYNA PRESS> 0.00000 -383.25045 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 -405.71544 254.49088 -660.20632 308.22054 DYNA PROP> 20.95822 -403.43583 261.33385 2.27961 627.87470 DYNA INTERN> 79.37379 117.19120 0.00000 28.72243 30.48530 DYNA EXTERN> -159.59864 -484.72990 0.00000 -271.65049 0.00000 DYNA PRESS> 0.00000 -418.58313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71544 254.49088 -660.20632 308.22054 DYNA PROP> 20.95822 -402.69552 261.33385 3.01991 627.87470 DYNA INTERN> 79.37379 117.19120 0.00000 28.72243 30.48530 DYNA EXTERN> -159.59864 -484.72990 0.00000 -271.65049 0.00000 DYNA PRESS> 0.00000 -418.58313 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 -406.52962 248.63826 -655.16789 301.13229 DYNA PROP> 19.72301 -403.48686 254.71500 3.04276 -68.93662 DYNA INTERN> 71.26031 107.95993 0.00000 34.35091 34.92351 DYNA EXTERN> -146.39364 -483.25764 0.00000 -274.01127 0.00000 DYNA PRESS> 0.00000 45.95775 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 -405.30237 243.99609 -649.29846 295.51003 DYNA PROP> 21.10783 -403.47699 251.30979 1.82538 292.98993 DYNA INTERN> 75.38057 116.22352 0.00000 35.79532 35.15156 DYNA EXTERN> -153.87262 -482.06595 0.00000 -275.91086 0.00000 DYNA PRESS> 0.00000 -195.32662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30237 243.99609 -649.29846 295.51003 DYNA PROP> 21.10783 -400.45698 251.30979 4.84539 292.98993 DYNA INTERN> 75.38057 116.22352 0.00000 35.79532 35.15156 DYNA EXTERN> -153.87262 -482.06595 0.00000 -275.91086 0.00000 DYNA PRESS> 0.00000 -195.32662 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 -406.01230 259.00623 -665.01854 313.68921 DYNA PROP> 20.00056 -403.24044 265.30655 2.77187 152.24020 DYNA INTERN> 71.59611 114.66403 0.00000 33.94971 27.65141 DYNA EXTERN> -151.79338 -488.02839 0.00000 -273.05802 0.00000 DYNA PRESS> 0.00000 -101.49346 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 -405.25687 248.43567 -653.69254 300.88692 DYNA PROP> 21.52410 -403.15347 255.47473 2.10340 209.53058 DYNA INTERN> 79.96801 105.49407 0.00000 35.75989 29.51741 DYNA EXTERN> -149.14097 -483.84008 0.00000 -271.45086 0.00000 DYNA PRESS> 0.00000 -139.68705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.66144 244.70147 -650.36291 296.36433 AVER PROP> 21.06066 -403.37088 251.57319 2.29056 249.96012 AVER INTERN> 80.10637 107.78131 0.00000 35.95528 34.53983 AVER EXTERN> -156.65864 -479.09162 0.00000 -272.99544 0.00000 AVER PRESS> 0.00000 -166.64008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1186.00000 0.45761 8.38454 8.68819 10.15473 FLUC PROP> 0.77599 0.11896 8.10029 0.49046 234.90051 FLUC INTERN> 6.19582 7.58314 0.00000 4.82237 3.92396 FLUC EXTERN> 6.69422 6.27100 0.00000 1.88431 0.00000 FLUC PRESS> 0.00000 156.60034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.71767382E-05 -5.71767382E-05 E AT STEP 0 : -403.34226 -403.34226 CORR. COEFFICIENT : -0.13874799 -0.13874799 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25687 248.43567 -653.69254 300.88692 DYNA PROP> 21.52410 -401.24071 255.47473 4.01616 209.53058 DYNA INTERN> 79.96801 105.49407 0.00000 35.75989 29.51741 DYNA EXTERN> -149.14097 -483.84008 0.00000 -271.45086 0.00000 DYNA PRESS> 0.00000 -139.68705 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 -405.78355 249.74388 -655.52743 302.47133 DYNA PROP> 20.69049 -403.21047 256.09160 2.57308 304.92066 DYNA INTERN> 79.49471 112.03347 0.00000 31.15518 31.81418 DYNA EXTERN> -159.55978 -479.16132 0.00000 -271.30387 0.00000 DYNA PRESS> 0.00000 -203.28044 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 -405.33616 246.88439 -652.22055 299.00813 DYNA PROP> 21.28354 -403.29001 253.79753 2.04614 582.48889 DYNA INTERN> 81.46035 108.93754 0.00000 33.95653 33.17495 DYNA EXTERN> -157.60123 -477.97572 0.00000 -274.17297 0.00000 DYNA PRESS> 0.00000 -388.32593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33616 246.88439 -652.22055 299.00813 DYNA PROP> 21.28354 -400.01054 253.79753 5.32561 582.48889 DYNA INTERN> 81.46035 108.93754 0.00000 33.95653 33.17495 DYNA EXTERN> -157.60123 -477.97572 0.00000 -274.17297 0.00000 DYNA PRESS> 0.00000 -388.32593 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 -406.21861 242.58959 -648.80821 293.80659 DYNA PROP> 19.80678 -403.36541 248.73596 2.85320 538.84110 DYNA INTERN> 77.44213 107.91386 0.00000 29.27430 41.89138 DYNA EXTERN> -158.33866 -469.68381 0.00000 -277.30741 0.00000 DYNA PRESS> 0.00000 -359.22740 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 -405.06163 252.20515 -657.26678 305.45224 DYNA PROP> 20.32711 -403.22383 259.21203 1.83780 14.69357 DYNA INTERN> 68.93866 112.98185 0.00000 27.02917 37.48661 DYNA EXTERN> -160.86626 -475.07156 0.00000 -267.76527 0.00000 DYNA PRESS> 0.00000 -9.79571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06163 252.20515 -657.26678 305.45224 DYNA PROP> 20.32711 -402.79485 259.21203 2.26679 14.69357 DYNA INTERN> 68.93866 112.98185 0.00000 27.02917 37.48661 DYNA EXTERN> -160.86626 -475.07156 0.00000 -267.76527 0.00000 DYNA PRESS> 0.00000 -9.79571 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 -405.27325 236.07774 -641.35098 285.91991 DYNA PROP> 20.71540 -403.14514 242.72548 2.12811 86.79249 DYNA INTERN> 80.94236 115.02958 0.00000 36.77365 36.86078 DYNA EXTERN> -164.81780 -476.07023 0.00000 -270.06933 0.00000 DYNA PRESS> 0.00000 -57.86166 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 -405.22993 239.37471 -644.60464 289.91296 DYNA PROP> 20.80510 -402.98739 245.92882 2.24255 -233.33551 DYNA INTERN> 71.66702 117.76410 0.00000 30.60172 31.12401 DYNA EXTERN> -149.52264 -475.63252 0.00000 -270.60633 0.00000 DYNA PRESS> 0.00000 155.55701 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> 593600 1187.20000 -405.22993 239.37471 -644.60464 289.91296 DYNA PROP> 20.80510 -402.19800 245.92882 3.03194 -233.33551 DYNA INTERN> 71.66702 117.76410 0.00000 30.60172 31.12401 DYNA EXTERN> -149.52264 -475.63252 0.00000 -270.60633 0.00000 DYNA PRESS> 0.00000 155.55701 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 -405.44458 244.47810 -649.92268 296.09381 DYNA PROP> 19.94549 -403.01749 250.77141 2.42709 116.87608 DYNA INTERN> 69.32305 114.45897 0.00000 34.23554 32.66417 DYNA EXTERN> -148.54186 -483.04571 0.00000 -269.01685 0.00000 DYNA PRESS> 0.00000 -77.91739 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 -405.13491 242.62366 -647.75857 293.84784 DYNA PROP> 20.08209 -403.02075 249.27174 2.11416 412.37894 DYNA INTERN> 72.24995 118.88043 0.00000 34.93608 37.49765 DYNA EXTERN> -162.11364 -476.87582 0.00000 -272.33323 0.00000 DYNA PRESS> 0.00000 -274.91929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13491 242.62366 -647.75857 293.84784 DYNA PROP> 20.08209 -402.02772 249.27174 3.10720 412.37894 DYNA INTERN> 72.24995 118.88043 0.00000 34.93608 37.49765 DYNA EXTERN> -162.11364 -476.87582 0.00000 -272.33323 0.00000 DYNA PRESS> 0.00000 -274.91929 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 -405.27393 244.89482 -650.16876 296.59851 DYNA PROP> 20.48745 -402.92688 251.51060 2.34706 142.29111 DYNA INTERN> 74.71105 111.17701 0.00000 33.60949 38.25847 DYNA EXTERN> -159.47313 -484.26757 0.00000 -264.18407 0.00000 DYNA PRESS> 0.00000 -94.86074 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 -405.00150 248.63262 -653.63413 301.12546 DYNA PROP> 21.25446 -402.85926 255.52366 2.14224 392.87864 DYNA INTERN> 87.01844 98.72518 0.00000 30.69721 36.93471 DYNA EXTERN> -154.78066 -486.56192 0.00000 -265.66708 0.00000 DYNA PRESS> 0.00000 -261.91909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.33671 246.30209 -651.63880 298.30289 AVER PROP> 20.62197 -403.11675 252.96236 2.21996 245.35928 AVER INTERN> 77.92754 110.05191 0.00000 34.09600 34.05751 AVER EXTERN> -157.59146 -479.64694 0.00000 -270.53336 0.00000 AVER PRESS> 0.00000 -163.57286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1188.00000 0.42869 8.81174 9.03882 10.67213 FLUC PROP> 0.69101 0.16475 8.60087 0.43500 240.49143 FLUC INTERN> 5.88957 7.07895 0.00000 4.15307 3.92651 FLUC EXTERN> 6.63028 6.98719 0.00000 3.09391 0.00000 FLUC PRESS> 0.00000 160.32762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.39934458E-04 4.39934458E-04 E AT STEP 0 : -403.33694 -403.33694 CORR. COEFFICIENT : 0.77084775 0.77084775 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.00150 248.63262 -653.63413 301.12546 DYNA PROP> 21.25446 -401.30498 255.52366 3.69653 392.87864 DYNA INTERN> 87.01844 98.72518 0.00000 30.69721 36.93471 DYNA EXTERN> -154.78066 -486.56192 0.00000 -265.66708 0.00000 DYNA PRESS> 0.00000 -261.91909 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 -406.14233 271.13499 -677.27732 328.37866 DYNA PROP> 19.23192 -402.92982 277.11946 3.21251 213.78454 DYNA INTERN> 70.00533 109.99083 0.00000 30.31142 27.37147 DYNA EXTERN> -163.79933 -481.95797 0.00000 -269.19906 0.00000 DYNA PRESS> 0.00000 -142.52302 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 -405.51116 255.12154 -660.63270 308.98436 DYNA PROP> 20.95071 -403.11718 261.86734 2.39398 397.65766 DYNA INTERN> 76.10466 110.97112 0.00000 36.43160 33.35022 DYNA EXTERN> -167.96218 -477.94851 0.00000 -271.57962 0.00000 DYNA PRESS> 0.00000 -265.10511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99152 OLD TEMPERATURE - 308.9844 NEW TEMPERATURE - 303.7662 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.2997938 VELOCITY : -6.90856406E-15 -5.96571120E-14 8.74168659E-03 ANGULAR MOMENTUM : 187.81917 39.003073 -3.17131504E-10 KINETIC ENERGY : 0.13438577 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98522 250.64748 -660.63270 303.56570 DYNA PROP> 20.95071 -407.73635 257.39159 2.24888 397.05159 DYNA INTERN> 76.10466 110.97112 0.00000 36.43160 33.35022 DYNA EXTERN> -167.96218 -477.94851 0.00000 -271.57962 0.00000 DYNA PRESS> 0.00000 -264.70106 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 -409.80679 234.57980 -644.38660 284.10572 DYNA PROP> 21.57594 -408.04027 241.83906 1.76653 289.98412 DYNA INTERN> 81.07118 113.73446 0.00000 39.09211 34.71131 DYNA EXTERN> -146.39578 -491.61399 0.00000 -274.98589 0.00000 DYNA PRESS> 0.00000 -193.32275 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 -410.05362 241.28498 -651.33860 292.22654 DYNA PROP> 20.89362 -407.96944 248.04729 2.08417 487.66233 DYNA INTERN> 84.23901 112.79944 0.00000 39.50470 24.56933 DYNA EXTERN> -159.37830 -477.69182 0.00000 -275.38095 0.00000 DYNA PRESS> 0.00000 -325.10822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.05362 241.28498 -651.33860 292.22654 DYNA PROP> 20.89362 -407.99679 248.04729 2.05683 487.66233 DYNA INTERN> 84.23901 112.79944 0.00000 39.50470 24.56933 DYNA EXTERN> -159.37830 -477.69182 0.00000 -275.38095 0.00000 DYNA PRESS> 0.00000 -325.10822 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 -409.88457 246.74819 -656.63275 298.84316 DYNA PROP> 21.28201 -407.81477 253.58475 2.06980 -201.65989 DYNA INTERN> 73.11956 108.24994 0.00000 33.62509 25.52352 DYNA EXTERN> -144.95589 -483.60020 0.00000 -268.59477 0.00000 DYNA PRESS> 0.00000 134.43993 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 -409.94182 231.12164 -641.06346 279.91745 DYNA PROP> 21.09693 -407.67494 237.80649 2.26688 -24.49452 DYNA INTERN> 86.65778 126.65945 0.00000 31.58445 25.81312 DYNA EXTERN> -160.50246 -485.68572 0.00000 -265.59007 0.00000 DYNA PRESS> 0.00000 16.32968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94182 231.12164 -641.06346 279.91745 DYNA PROP> 21.09693 -408.29549 237.80649 1.64632 -24.49452 DYNA INTERN> 86.65778 126.65945 0.00000 31.58445 25.81312 DYNA EXTERN> -160.50246 -485.68572 0.00000 -265.59007 0.00000 DYNA PRESS> 0.00000 16.32968 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 -409.17961 235.07097 -644.25058 284.70059 DYNA PROP> 21.56850 -407.73170 242.43808 1.44790 547.11155 DYNA INTERN> 80.51575 118.04421 0.00000 29.73710 40.67545 DYNA EXTERN> -159.96015 -484.85793 0.00000 -268.40501 0.00000 DYNA PRESS> 0.00000 -364.74103 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 -409.31181 225.35004 -634.66186 272.92732 DYNA PROP> 21.74238 -407.59195 232.70121 1.71986 694.50837 DYNA INTERN> 86.81668 120.17320 0.00000 39.57699 26.65835 DYNA EXTERN> -161.24125 -479.18825 0.00000 -267.45758 0.00000 DYNA PRESS> 0.00000 -463.00558 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> 594800 1189.60000 -409.31181 225.35004 -634.66186 272.92732 DYNA PROP> 21.74238 -406.20444 232.70121 3.10737 694.50837 DYNA INTERN> 86.81668 120.17320 0.00000 39.57699 26.65835 DYNA EXTERN> -161.24125 -479.18825 0.00000 -267.45758 0.00000 DYNA PRESS> 0.00000 -463.00558 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 -409.52999 233.97784 -643.50783 283.37667 DYNA PROP> 21.50021 -407.58199 241.14942 1.94800 685.42828 DYNA INTERN> 89.88559 119.10485 0.00000 33.76043 30.44439 DYNA EXTERN> -165.57148 -481.24855 0.00000 -269.88306 0.00000 DYNA PRESS> 0.00000 -456.95219 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 -409.75354 246.36739 -656.12092 298.38197 DYNA PROP> 20.16633 -407.33747 252.60509 2.41606 -276.67418 DYNA INTERN> 80.59885 101.76253 0.00000 30.59144 45.57622 DYNA EXTERN> -156.26833 -493.31508 0.00000 -265.06656 0.00000 DYNA PRESS> 0.00000 184.44945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.04223 245.44154 -654.48377 297.26065 AVER PROP> 20.79108 -406.79737 252.17791 2.24486 252.08174 AVER INTERN> 80.14458 111.07880 0.00000 35.27551 31.66422 AVER EXTERN> -157.56083 -485.31370 0.00000 -269.77235 0.00000 AVER PRESS> 0.00000 -168.05449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1190.00000 1.90801 8.56804 8.47961 10.37697 FLUC PROP> 0.61112 1.89329 8.37834 0.37946 268.84164 FLUC INTERN> 6.04086 8.27300 0.00000 4.34588 3.82768 FLUC EXTERN> 7.14434 7.31317 0.00000 2.93671 0.00000 FLUC PRESS> 0.00000 179.22776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.19561540E-03 -4.19561540E-03 E AT STEP 0 : -404.69747 -404.69747 CORR. COEFFICIENT : -0.63971741 -0.63971741 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.75354 246.36739 -656.12092 298.38197 DYNA PROP> 20.16633 -408.99713 252.60509 0.75641 -276.67418 DYNA INTERN> 80.59885 101.76253 0.00000 30.59144 45.57622 DYNA EXTERN> -156.26833 -493.31508 0.00000 -265.06656 0.00000 DYNA PRESS> 0.00000 184.44945 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 -409.60810 237.80367 -647.41177 288.01023 DYNA PROP> 21.03679 -407.55400 244.40064 2.05409 61.49951 DYNA INTERN> 74.98287 108.91934 0.00000 38.23659 41.03355 DYNA EXTERN> -154.18466 -487.35237 0.00000 -269.04709 0.00000 DYNA PRESS> 0.00000 -40.99968 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 -410.15160 251.14667 -661.29827 304.17028 DYNA PROP> 20.17512 -407.87664 257.65519 2.27496 749.57764 DYNA INTERN> 78.04974 117.10861 0.00000 35.75059 27.59333 DYNA EXTERN> -161.41836 -484.22485 0.00000 -274.15734 0.00000 DYNA PRESS> 0.00000 -499.71843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.15160 251.14667 -661.29827 304.17028 DYNA PROP> 20.17512 -405.78630 257.65519 4.36530 749.57764 DYNA INTERN> 78.04974 117.10861 0.00000 35.75059 27.59333 DYNA EXTERN> -161.41836 -484.22485 0.00000 -274.15734 0.00000 DYNA PRESS> 0.00000 -499.71843 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 -409.77813 236.36710 -646.14524 286.27036 DYNA PROP> 21.00442 -407.92895 243.26713 1.84918 687.84192 DYNA INTERN> 79.64831 111.39509 0.00000 32.47420 37.99911 DYNA EXTERN> -159.92453 -473.26424 0.00000 -274.47318 0.00000 DYNA PRESS> 0.00000 -458.56128 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 -410.22145 235.49257 -645.71402 285.21120 DYNA PROP> 21.14955 -407.87674 242.25191 2.34471 92.99519 DYNA INTERN> 87.06531 105.82959 0.00000 34.01396 39.27824 DYNA EXTERN> -158.98110 -480.23338 0.00000 -272.68665 0.00000 DYNA PRESS> 0.00000 -61.99679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22145 235.49257 -645.71402 285.21120 DYNA PROP> 21.14955 -407.72558 242.25191 2.49587 92.99519 DYNA INTERN> 87.06531 105.82959 0.00000 34.01396 39.27824 DYNA EXTERN> -158.98110 -480.23338 0.00000 -272.68665 0.00000 DYNA PRESS> 0.00000 -61.99679 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 -409.70283 243.17239 -652.87522 294.51242 DYNA PROP> 20.63243 -407.55841 250.15993 2.14442 244.76401 DYNA INTERN> 79.78273 106.04725 0.00000 30.92474 37.70563 DYNA EXTERN> -148.38799 -494.35330 0.00000 -264.59427 0.00000 DYNA PRESS> 0.00000 -163.17601 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 -410.48623 250.06147 -660.54770 302.85597 DYNA PROP> 19.29622 -407.36334 256.31439 3.12289 480.20173 DYNA INTERN> 66.45522 112.26776 0.00000 28.97649 34.83067 DYNA EXTERN> -156.68659 -477.43309 0.00000 -268.95815 0.00000 DYNA PRESS> 0.00000 -320.13449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48623 250.06147 -660.54770 302.85597 DYNA PROP> 19.29622 -408.82734 256.31439 1.65889 480.20173 DYNA INTERN> 66.45522 112.26776 0.00000 28.97649 34.83067 DYNA EXTERN> -156.68659 -477.43309 0.00000 -268.95815 0.00000 DYNA PRESS> 0.00000 -320.13449 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 -409.71705 239.04744 -648.76449 289.51659 DYNA PROP> 21.22805 -407.52563 246.19287 2.19142 511.70188 DYNA INTERN> 79.39652 112.15947 0.00000 37.11927 36.02065 DYNA EXTERN> -153.30904 -491.59869 0.00000 -268.55266 0.00000 DYNA PRESS> 0.00000 -341.13459 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 -409.94055 248.18161 -658.12216 300.57922 DYNA PROP> 21.14531 -407.59736 255.01007 2.34318 49.82155 DYNA INTERN> 85.60575 109.84860 0.00000 30.97066 36.60169 DYNA EXTERN> -166.27277 -483.62309 0.00000 -271.25300 0.00000 DYNA PRESS> 0.00000 -33.21437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94055 248.18161 -658.12216 300.57922 DYNA PROP> 21.14531 -406.94889 255.01007 2.99165 49.82155 DYNA INTERN> 85.60575 109.84860 0.00000 30.97066 36.60169 DYNA EXTERN> -166.27277 -483.62309 0.00000 -271.25300 0.00000 DYNA PRESS> 0.00000 -33.21437 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 -409.53507 260.05925 -669.59431 314.96454 DYNA PROP> 21.88502 -407.72015 267.60987 1.81492 -113.18230 DYNA INTERN> 84.62854 101.32446 0.00000 36.27776 32.40217 DYNA EXTERN> -161.95310 -495.79082 0.00000 -266.48332 0.00000 DYNA PRESS> 0.00000 75.45487 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 -409.75538 234.16994 -643.92531 283.60932 DYNA PROP> 21.16444 -407.62930 241.39002 2.12608 352.78043 DYNA INTERN> 86.93941 105.75513 0.00000 36.06454 37.57939 DYNA EXTERN> -158.15645 -486.23236 0.00000 -265.87499 0.00000 DYNA PRESS> 0.00000 -235.18696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.89450 245.99620 -655.89070 297.93242 AVER PROP> 20.88108 -407.62934 252.79191 2.26516 254.20050 AVER INTERN> 78.96514 108.61248 0.00000 34.02291 36.72714 AVER EXTERN> -159.04880 -485.30269 0.00000 -269.86688 0.00000 AVER PRESS> 0.00000 -169.46700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1192.00000 0.37469 9.05682 9.25986 10.96895 FLUC PROP> 0.63684 0.17093 8.91476 0.37257 274.20207 FLUC INTERN> 6.26083 6.57350 0.00000 4.78654 4.40838 FLUC EXTERN> 6.85331 6.64099 0.00000 2.96645 0.00000 FLUC PRESS> 0.00000 182.80138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05067477E-04 1.05067477E-04 E AT STEP 0 : -407.68192 -407.68192 CORR. COEFFICIENT : 0.17744442 0.17744442 VELOCITIES HAVE BEEN SCALED - 0.98049 OLD TEMPERATURE - 283.6093 NEW TEMPERATURE - 272.6493 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1919170 VELOCITY : -1.93963282E-14 -9.24506794E-15 -1.86418138E-02 ANGULAR MOMENTUM : -118.46477 -399.31702 -4.79315014E-10 KINETIC ENERGY : 0.61113779 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -419.61236 224.31295 -643.92531 271.67127 DYNA PROP> 21.16444 -417.20954 231.53031 2.40283 351.58365 DYNA INTERN> 86.93941 105.75513 0.00000 36.06454 37.57939 DYNA EXTERN> -158.15645 -486.23236 0.00000 -265.87499 0.00000 DYNA PRESS> 0.00000 -234.38910 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 -419.91795 233.34860 -653.26654 282.61457 DYNA PROP> 20.62200 -417.69491 240.29146 2.22303 -121.22153 DYNA INTERN> 76.49839 107.22799 0.00000 36.25775 30.71879 DYNA EXTERN> -139.60406 -494.79482 0.00000 -269.57058 0.00000 DYNA PRESS> 0.00000 80.81436 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 -419.64065 239.69384 -659.33449 290.29947 DYNA PROP> 21.43666 -417.62146 246.71840 2.01919 69.59059 DYNA INTERN> 83.58807 101.45932 0.00000 40.54461 30.29161 DYNA EXTERN> -162.75853 -483.35452 0.00000 -269.10506 0.00000 DYNA PRESS> 0.00000 -46.39373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03897 OLD TEMPERATURE - 290.2995 NEW TEMPERATURE - 313.3686 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1958894 VELOCITY : 5.50536753E-15 5.85028753E-15 -1.08336336E-03 ANGULAR MOMENTUM : -33.244526 13.535755 -5.02324564E-11 KINETIC ENERGY : 2.06400666E-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> 596200 1192.40000 -400.59652 258.73797 -659.33449 313.36431 DYNA PROP> 21.43666 -398.25457 265.76590 2.34195 71.47373 DYNA INTERN> 83.58807 101.45932 0.00000 40.54461 30.29161 DYNA EXTERN> -162.75853 -483.35452 0.00000 -269.10506 0.00000 DYNA PRESS> 0.00000 -47.64916 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 -399.97706 236.80868 -636.78574 286.80518 DYNA PROP> 22.41154 -398.28943 244.48762 1.68763 -316.60865 DYNA INTERN> 90.48953 112.71534 0.00000 31.09459 37.74406 DYNA EXTERN> -154.51188 -486.50429 0.00000 -267.81310 0.00000 DYNA PRESS> 0.00000 211.07243 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 -401.02097 266.03537 -667.05634 322.20238 DYNA PROP> 20.87700 -398.36133 272.90186 2.65964 256.16402 DYNA INTERN> 75.05887 107.43802 0.00000 29.90246 32.93220 DYNA EXTERN> -155.37336 -483.96693 0.00000 -273.04761 0.00000 DYNA PRESS> 0.00000 -170.77602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98518 OLD TEMPERATURE - 322.2024 NEW TEMPERATURE - 312.7217 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1997016 VELOCITY : -2.31352394E-15 -1.27803795E-15 -7.48118020E-04 ANGULAR MOMENTUM : -16.437319 34.659415 8.67816345E-11 KINETIC ENERGY : 9.84244600E-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> 596400 1192.80000 -408.85202 258.20433 -667.05634 312.71800 DYNA PROP> 20.87700 -406.56309 265.06877 2.28892 255.25466 DYNA INTERN> 75.05887 107.43802 0.00000 29.90246 32.93220 DYNA EXTERN> -155.37336 -483.96693 0.00000 -273.04761 0.00000 DYNA PRESS> 0.00000 -170.16977 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 -408.70650 238.20227 -646.90878 288.49299 DYNA PROP> 21.28065 -406.26494 245.37843 2.44156 -60.05127 DYNA INTERN> 75.29413 108.43192 0.00000 36.53835 36.91200 DYNA EXTERN> -152.46985 -478.17605 0.00000 -273.43927 0.00000 DYNA PRESS> 0.00000 40.03418 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 -408.44309 240.15625 -648.59933 290.85949 DYNA PROP> 21.55351 -406.21494 247.61020 2.22814 537.98782 DYNA INTERN> 83.19550 108.89084 0.00000 31.94585 33.23463 DYNA EXTERN> -159.52980 -472.87799 0.00000 -273.45836 0.00000 DYNA PRESS> 0.00000 -358.65855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.44309 240.15625 -648.59933 290.85949 DYNA PROP> 21.55351 -407.83137 247.61020 0.61171 537.98782 DYNA INTERN> 83.19550 108.89084 0.00000 31.94585 33.23463 DYNA EXTERN> -159.52980 -472.87799 0.00000 -273.45836 0.00000 DYNA PRESS> 0.00000 -358.65855 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 -409.45488 250.98583 -660.44071 303.97549 DYNA PROP> 20.43871 -406.19596 257.52599 3.25892 244.81526 DYNA INTERN> 77.62575 96.92971 0.00000 31.47657 38.72179 DYNA EXTERN> -144.93887 -490.10871 0.00000 -270.14695 0.00000 DYNA PRESS> 0.00000 -163.21017 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 -408.86416 257.28158 -666.14574 311.60044 DYNA PROP> 21.13330 -406.22783 264.47288 2.63633 75.43548 DYNA INTERN> 70.64853 117.76993 0.00000 33.95161 31.12160 DYNA EXTERN> -162.97743 -487.26094 0.00000 -269.39905 0.00000 DYNA PRESS> 0.00000 -50.29032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86416 257.28158 -666.14574 311.60044 DYNA PROP> 21.13330 -402.60668 264.47288 6.25748 75.43548 DYNA INTERN> 70.64853 117.76993 0.00000 33.95161 31.12160 DYNA EXTERN> -162.97743 -487.26094 0.00000 -269.39905 0.00000 DYNA PRESS> 0.00000 -50.29032 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 -408.52073 253.07123 -661.59196 306.50117 DYNA PROP> 21.13427 -406.25642 260.26314 2.26430 407.48406 DYNA INTERN> 83.45622 110.86229 0.00000 28.20052 37.93424 DYNA EXTERN> -157.32351 -492.48569 0.00000 -272.23602 0.00000 DYNA PRESS> 0.00000 -271.65604 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 -408.86626 241.90837 -650.77463 292.98154 DYNA PROP> 20.00302 -406.18252 248.38532 2.68374 581.23779 DYNA INTERN> 74.25236 114.14341 0.00000 32.87529 33.16619 DYNA EXTERN> -162.40241 -470.61904 0.00000 -272.19044 0.00000 DYNA PRESS> 0.00000 -387.49186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.30257 245.02390 -654.32648 296.75484 AVER PROP> 21.26404 -406.93928 252.11196 2.36330 245.35558 AVER INTERN> 80.87034 108.92198 0.00000 34.64146 35.34729 AVER EXTERN> -159.76416 -483.42204 0.00000 -270.92134 0.00000 AVER PRESS> 0.00000 -163.57039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1194.00000 6.18967 9.19243 8.70750 11.13319 FLUC PROP> 0.69694 6.21864 9.01813 0.42350 318.65270 FLUC INTERN> 6.50487 7.20239 0.00000 3.60762 4.26064 FLUC EXTERN> 6.92142 5.80900 0.00000 2.31682 0.00000 FLUC PRESS> 0.00000 212.43514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.14408024E-03 7.14408024E-03 E AT STEP 0 : -410.51489 -410.51489 CORR. COEFFICIENT : 0.33163454 0.33163454 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86626 241.90837 -650.77463 292.98154 DYNA PROP> 20.00302 -406.63413 248.38532 2.23213 581.23779 DYNA INTERN> 74.25236 114.14341 0.00000 32.87529 33.16619 DYNA EXTERN> -162.40241 -470.61904 0.00000 -272.19044 0.00000 DYNA PRESS> 0.00000 -387.49186 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 -408.95365 249.55183 -658.50548 302.23873 DYNA PROP> 20.27774 -406.15620 255.95982 2.79746 154.19221 DYNA INTERN> 79.88378 102.98178 0.00000 46.43743 34.87107 DYNA EXTERN> -159.21699 -493.86424 0.00000 -269.59832 0.00000 DYNA PRESS> 0.00000 -102.79481 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 -408.53400 262.40830 -670.94230 317.80953 DYNA PROP> 21.22298 -406.29916 269.26273 2.23484 116.08409 DYNA INTERN> 69.26727 113.26627 0.00000 30.31053 33.07470 DYNA EXTERN> -162.17435 -483.11746 0.00000 -271.56927 0.00000 DYNA PRESS> 0.00000 -77.38939 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.53400 262.40830 -670.94230 317.80953 DYNA PROP> 21.22298 -404.10800 269.26273 4.42601 116.08409 DYNA INTERN> 69.26727 113.26627 0.00000 30.31053 33.07470 DYNA EXTERN> -162.17435 -483.11746 0.00000 -271.56927 0.00000 DYNA PRESS> 0.00000 -77.38939 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 -408.75501 252.91746 -661.67247 306.31494 DYNA PROP> 20.72388 -406.39483 259.68435 2.36018 216.07780 DYNA INTERN> 70.94341 107.72491 0.00000 36.79746 39.82665 DYNA EXTERN> -162.04197 -481.00362 0.00000 -273.91931 0.00000 DYNA PRESS> 0.00000 -144.05187 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 -408.15210 230.08302 -638.23512 278.65955 DYNA PROP> 22.34700 -406.40722 237.54948 1.74488 -160.51563 DYNA INTERN> 82.43609 105.79786 0.00000 41.58838 42.10808 DYNA EXTERN> -143.88601 -492.64335 0.00000 -273.63616 0.00000 DYNA PRESS> 0.00000 107.01042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.15210 230.08302 -638.23512 278.65955 DYNA PROP> 22.34700 -405.57826 237.54948 2.57383 -160.51563 DYNA INTERN> 82.43609 105.79786 0.00000 41.58838 42.10808 DYNA EXTERN> -143.88601 -492.64335 0.00000 -273.63616 0.00000 DYNA PRESS> 0.00000 107.01042 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 -408.95720 244.69242 -653.64962 296.35337 DYNA PROP> 21.24356 -406.32648 251.53636 2.63073 581.07736 DYNA INTERN> 81.41268 106.93991 0.00000 29.55624 37.85436 DYNA EXTERN> -149.29606 -483.31497 0.00000 -276.80178 0.00000 DYNA PRESS> 0.00000 -387.38491 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 -408.77062 241.53200 -650.30261 292.52570 DYNA PROP> 21.15494 -406.38428 248.33378 2.38634 406.85755 DYNA INTERN> 81.88136 107.19163 0.00000 32.45168 32.55866 DYNA EXTERN> -146.69997 -479.86408 0.00000 -277.82189 0.00000 DYNA PRESS> 0.00000 -271.23837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.77062 241.53200 -650.30261 292.52570 DYNA PROP> 21.15494 -406.31769 248.33378 2.45293 406.85755 DYNA INTERN> 81.88136 107.19163 0.00000 32.45168 32.55866 DYNA EXTERN> -146.69997 -479.86408 0.00000 -277.82189 0.00000 DYNA PRESS> 0.00000 -271.23837 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 -408.43168 241.12244 -649.55412 292.02968 DYNA PROP> 21.28652 -406.50900 248.30741 1.92268 598.39803 DYNA INTERN> 83.34853 109.54550 0.00000 32.88282 39.23869 DYNA EXTERN> -149.49353 -487.60172 0.00000 -277.47441 0.00000 DYNA PRESS> 0.00000 -398.93202 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 -408.42436 227.61543 -636.03979 275.67099 DYNA PROP> 22.32970 -406.55613 235.10451 1.86823 121.38351 DYNA INTERN> 89.09634 113.67320 0.00000 33.26107 35.22548 DYNA EXTERN> -150.84245 -480.64799 0.00000 -275.80545 0.00000 DYNA PRESS> 0.00000 -80.92234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.42436 227.61543 -636.03979 275.67099 DYNA PROP> 22.32970 -405.69754 235.10451 2.72682 121.38351 DYNA INTERN> 89.09634 113.67320 0.00000 33.26107 35.22548 DYNA EXTERN> -150.84245 -480.64799 0.00000 -275.80545 0.00000 DYNA PRESS> 0.00000 -80.92234 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 -409.19690 244.63839 -653.83529 296.28794 DYNA PROP> 21.21232 -406.51522 251.57479 2.68168 259.72123 DYNA INTERN> 77.19240 112.93050 0.00000 36.65391 29.99213 DYNA EXTERN> -152.37016 -485.52298 0.00000 -272.71108 0.00000 DYNA PRESS> 0.00000 -173.14749 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 -408.56492 246.95513 -655.52006 299.09381 DYNA PROP> 21.42335 -406.38233 254.33528 2.18259 -25.34785 DYNA INTERN> 85.05270 98.96566 0.00000 34.93387 33.97840 DYNA EXTERN> -139.48497 -499.27048 0.00000 -269.69524 0.00000 DYNA PRESS> 0.00000 16.89857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.72697 242.72115 -651.44812 293.96592 AVER PROP> 21.24250 -406.40361 249.69216 2.32336 260.34744 AVER INTERN> 80.70198 109.52986 0.00000 35.30229 34.74347 AVER EXTERN> -154.47968 -482.85906 0.00000 -274.38699 0.00000 AVER PRESS> 0.00000 -173.56496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1196.00000 0.31429 8.31787 8.47907 10.07399 FLUC PROP> 0.54174 0.10943 8.14906 0.31580 246.23559 FLUC INTERN> 6.08010 5.88707 0.00000 3.82773 4.38173 FLUC EXTERN> 6.90876 6.81492 0.00000 2.86923 0.00000 FLUC PRESS> 0.00000 164.15706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.35463705E-04 -2.35463705E-04 E AT STEP 0 : -406.28576 -406.28576 CORR. COEFFICIENT : -0.62114656 -0.62114656 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.56492 246.95513 -655.52006 299.09381 DYNA PROP> 21.42335 -405.76725 254.33528 2.79768 -25.34785 DYNA INTERN> 85.05270 98.96566 0.00000 34.93387 33.97840 DYNA EXTERN> -139.48497 -499.27048 0.00000 -269.69524 0.00000 DYNA PRESS> 0.00000 16.89857 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 -408.90793 242.01057 -650.91850 293.10532 DYNA PROP> 20.99530 -406.37160 249.11404 2.53634 457.07387 DYNA INTERN> 82.27284 111.91955 0.00000 39.21313 30.49016 DYNA EXTERN> -154.78934 -489.70008 0.00000 -270.32476 0.00000 DYNA PRESS> 0.00000 -304.71591 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 -408.14499 224.43446 -632.57945 271.81843 DYNA PROP> 22.35169 -406.33558 232.27650 1.80941 21.03359 DYNA INTERN> 80.43369 118.36895 0.00000 46.32985 29.30488 DYNA EXTERN> -150.49757 -485.90714 0.00000 -270.61210 0.00000 DYNA PRESS> 0.00000 -14.02239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.14499 224.43446 -632.57945 271.81843 DYNA PROP> 22.35169 -405.70680 232.27650 2.43819 21.03359 DYNA INTERN> 80.43369 118.36895 0.00000 46.32985 29.30488 DYNA EXTERN> -150.49757 -485.90714 0.00000 -270.61210 0.00000 DYNA PRESS> 0.00000 -14.02239 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 -408.74408 237.85727 -646.60135 288.07514 DYNA PROP> 21.23454 -406.36730 245.17035 2.37678 310.18602 DYNA INTERN> 78.71488 104.49031 0.00000 39.54360 32.60985 DYNA EXTERN> -149.91627 -479.62441 0.00000 -272.41930 0.00000 DYNA PRESS> 0.00000 -206.79068 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 -409.36539 253.07958 -662.44497 306.51128 DYNA PROP> 20.28365 -406.29653 259.53233 3.06887 148.79867 DYNA INTERN> 68.84202 103.30264 0.00000 39.78212 27.93974 DYNA EXTERN> -148.88588 -485.00382 0.00000 -268.42179 0.00000 DYNA PRESS> 0.00000 -99.19911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.36539 253.07958 -662.44497 306.51128 DYNA PROP> 20.28365 -406.66116 259.53233 2.70424 148.79867 DYNA INTERN> 68.84202 103.30264 0.00000 39.78212 27.93974 DYNA EXTERN> -148.88588 -485.00382 0.00000 -268.42179 0.00000 DYNA PRESS> 0.00000 -99.19911 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 -408.64398 234.83139 -643.47537 284.41042 DYNA PROP> 21.07485 -406.41213 241.90011 2.23185 493.44888 DYNA INTERN> 75.62994 115.21226 0.00000 30.90892 33.48568 DYNA EXTERN> -152.61501 -472.71675 0.00000 -273.38042 0.00000 DYNA PRESS> 0.00000 -328.96592 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 -408.66067 244.26716 -652.92783 295.83833 DYNA PROP> 21.06025 -406.37903 251.35920 2.28164 577.03094 DYNA INTERN> 86.54961 107.63236 0.00000 37.45642 26.35623 DYNA EXTERN> -159.47449 -473.54409 0.00000 -277.90386 0.00000 DYNA PRESS> 0.00000 -384.68730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.66067 244.26716 -652.92783 295.83833 DYNA PROP> 21.06025 -404.30064 251.35920 4.36003 577.03094 DYNA INTERN> 86.54961 107.63236 0.00000 37.45642 26.35623 DYNA EXTERN> -159.47449 -473.54409 0.00000 -277.90386 0.00000 DYNA PRESS> 0.00000 -384.68730 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 -409.27324 249.44220 -658.71544 302.10596 DYNA PROP> 20.22389 -406.23182 255.73923 3.04143 -223.65356 DYNA INTERN> 74.91573 98.26694 0.00000 41.93327 32.64964 DYNA EXTERN> -148.43938 -484.72211 0.00000 -273.31955 0.00000 DYNA PRESS> 0.00000 149.10237 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 -408.95921 248.75456 -657.71377 301.27314 DYNA PROP> 20.75182 -406.49558 255.56004 2.46363 370.88577 DYNA INTERN> 73.31801 103.88482 0.00000 32.32441 37.53868 DYNA EXTERN> -146.85468 -482.55133 0.00000 -275.37369 0.00000 DYNA PRESS> 0.00000 -247.25718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.95921 248.75456 -657.71377 301.27314 DYNA PROP> 20.75182 -407.77810 255.56004 1.18111 370.88577 DYNA INTERN> 73.31801 103.88482 0.00000 32.32441 37.53868 DYNA EXTERN> -146.85468 -482.55133 0.00000 -275.37369 0.00000 DYNA PRESS> 0.00000 -247.25718 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 -408.29538 246.66080 -654.95618 298.73734 DYNA PROP> 21.41039 -406.43022 253.94354 1.86516 191.65282 DYNA INTERN> 78.65645 114.30634 0.00000 34.48842 30.88568 DYNA EXTERN> -157.82810 -481.79595 0.00000 -273.66904 0.00000 DYNA PRESS> 0.00000 -127.76855 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 -408.76232 252.19037 -660.95269 305.43433 DYNA PROP> 20.84891 -406.26776 258.96694 2.49456 297.42772 DYNA INTERN> 79.72891 93.77857 0.00000 32.00824 35.71177 DYNA EXTERN> -146.05977 -485.50742 0.00000 -270.61299 0.00000 DYNA PRESS> 0.00000 -198.28514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.72966 243.43628 -652.16595 294.83203 AVER PROP> 21.19532 -406.36894 250.51860 2.36073 245.99087 AVER INTERN> 79.91861 107.61305 0.00000 35.71289 32.96339 AVER EXTERN> -153.25637 -482.15898 0.00000 -272.95854 0.00000 AVER PRESS> 0.00000 -163.99391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1198.00000 0.43883 9.07502 9.34424 10.99100 FLUC PROP> 0.70071 0.08031 8.80518 0.47864 302.85469 FLUC INTERN> 6.02491 7.02044 0.00000 4.18519 3.73422 FLUC EXTERN> 6.48876 6.03007 0.00000 2.60570 0.00000 FLUC PRESS> 0.00000 201.90313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.72384791E-05 -8.72384791E-05 E AT STEP 0 : -406.32528 -406.32528 CORR. COEFFICIENT : -0.31359699 -0.31359699 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.76232 252.19037 -660.95269 305.43433 DYNA PROP> 20.84891 -407.11436 258.96694 1.64796 297.42772 DYNA INTERN> 79.72891 93.77857 0.00000 32.00824 35.71177 DYNA EXTERN> -146.05977 -485.50742 0.00000 -270.61299 0.00000 DYNA PRESS> 0.00000 -198.28514 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 -408.42533 236.17421 -644.59954 286.03674 DYNA PROP> 21.14976 -406.33976 243.20538 2.08557 28.25785 DYNA INTERN> 77.82926 112.04116 0.00000 32.81106 34.90390 DYNA EXTERN> -149.09517 -479.38889 0.00000 -273.70087 0.00000 DYNA PRESS> 0.00000 -18.83857 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 -408.83367 243.47232 -652.30599 294.87568 DYNA PROP> 20.73092 -406.21957 250.25018 2.61410 55.66475 DYNA INTERN> 82.82627 105.10142 0.00000 37.09310 30.81375 DYNA EXTERN> -152.71878 -485.39145 0.00000 -270.03030 0.00000 DYNA PRESS> 0.00000 -37.10983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.83367 243.47232 -652.30599 294.87568 DYNA PROP> 20.73092 -405.98488 250.25018 2.84879 55.66475 DYNA INTERN> 82.82627 105.10142 0.00000 37.09310 30.81375 DYNA EXTERN> -152.71878 -485.39145 0.00000 -270.03030 0.00000 DYNA PRESS> 0.00000 -37.10983 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 -408.54141 242.82343 -651.36484 294.08979 DYNA PROP> 21.34343 -406.51487 249.87028 2.02653 99.39287 DYNA INTERN> 85.04124 104.09938 0.00000 41.82805 28.97788 DYNA EXTERN> -155.82500 -482.92111 0.00000 -272.56528 0.00000 DYNA PRESS> 0.00000 -66.26191 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 -409.05721 243.79517 -652.85238 295.26670 DYNA PROP> 20.89990 -406.50120 250.38454 2.55600 70.08921 DYNA INTERN> 80.96244 109.60762 0.00000 41.30073 32.33230 DYNA EXTERN> -153.24530 -486.95683 0.00000 -276.85335 0.00000 DYNA PRESS> 0.00000 -46.72614 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> 599400 1198.80000 -409.05721 243.79517 -652.85238 295.26670 DYNA PROP> 20.89990 -404.39166 250.38454 4.66554 70.08921 DYNA INTERN> 80.96244 109.60762 0.00000 41.30073 32.33230 DYNA EXTERN> -153.24530 -486.95683 0.00000 -276.85335 0.00000 DYNA PRESS> 0.00000 -46.72614 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 -409.11727 247.35312 -656.47039 299.57582 DYNA PROP> 20.15906 -406.53066 253.89731 2.58661 -114.16993 DYNA INTERN> 74.40733 113.74896 0.00000 40.56743 26.21154 DYNA EXTERN> -150.87616 -483.97733 0.00000 -276.55215 0.00000 DYNA PRESS> 0.00000 76.11328 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 -408.98444 232.47869 -641.46313 281.56101 DYNA PROP> 21.25862 -406.39113 239.33690 2.59330 902.13379 DYNA INTERN> 90.32049 114.21950 0.00000 43.35333 28.92459 DYNA EXTERN> -141.37100 -497.32013 0.00000 -279.58993 0.00000 DYNA PRESS> 0.00000 -601.42253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.98444 232.47869 -641.46313 281.56101 DYNA PROP> 21.25862 -405.16050 239.33690 3.82394 902.13379 DYNA INTERN> 90.32049 114.21950 0.00000 43.35333 28.92459 DYNA EXTERN> -141.37100 -497.32013 0.00000 -279.58993 0.00000 DYNA PRESS> 0.00000 -601.42253 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 -408.50994 247.94852 -656.45845 300.29692 DYNA PROP> 21.28252 -406.35161 255.05392 2.15833 229.90267 DYNA INTERN> 76.94797 107.37253 0.00000 39.95127 34.19195 DYNA EXTERN> -147.56408 -494.23910 0.00000 -273.11898 0.00000 DYNA PRESS> 0.00000 -153.26845 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 -409.02155 250.61079 -659.63234 303.52127 DYNA PROP> 20.49986 -406.35884 257.31141 2.66271 -97.58113 DYNA INTERN> 72.97871 102.12747 0.00000 36.82133 33.35193 DYNA EXTERN> -154.02560 -475.62976 0.00000 -275.25641 0.00000 DYNA PRESS> 0.00000 65.05409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.02155 250.61079 -659.63234 303.52127 DYNA PROP> 20.49986 -408.13888 257.31141 0.88267 -97.58113 DYNA INTERN> 72.97871 102.12747 0.00000 36.82133 33.35193 DYNA EXTERN> -154.02560 -475.62976 0.00000 -275.25641 0.00000 DYNA PRESS> 0.00000 65.05409 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 -408.04026 228.34295 -636.38321 276.55211 DYNA PROP> 22.28778 -406.53745 236.29802 1.50281 252.96606 DYNA INTERN> 81.79878 115.57072 0.00000 32.29848 41.95051 DYNA EXTERN> -158.71859 -474.66539 0.00000 -274.61773 0.00000 DYNA PRESS> 0.00000 -168.64404 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 -409.27114 247.37344 -656.64458 299.60043 DYNA PROP> 20.78107 -406.21622 254.07431 3.05491 530.01074 DYNA INTERN> 83.98963 112.42341 0.00000 39.23593 31.04163 DYNA EXTERN> -165.96013 -480.98824 0.00000 -276.38682 0.00000 DYNA PRESS> 0.00000 -353.34049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.73894 244.45606 -653.19499 296.06711 AVER PROP> 21.23483 -406.41539 251.42464 2.32355 246.55951 AVER INTERN> 81.60085 107.48268 0.00000 37.56086 32.08520 AVER EXTERN> -153.21999 -484.21026 0.00000 -274.49433 0.00000 AVER PRESS> 0.00000 -164.37301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1200.00000 0.37885 8.29897 8.52646 10.05110 FLUC PROP> 0.63385 0.08495 8.05967 0.40855 281.08670 FLUC INTERN> 5.93999 6.78050 0.00000 4.30552 3.48854 FLUC EXTERN> 7.08859 7.31986 0.00000 2.10300 0.00000 FLUC PRESS> 0.00000 187.39113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90398058E-05 1.90398058E-05 E AT STEP 0 : -406.42492 -406.42492 CORR. COEFFICIENT : 6.46975611E-02 6.46975611E-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> 600000 1200.00000 -409.27114 247.37344 -656.64458 299.60043 DYNA PROP> 20.78107 -406.17685 254.07431 3.09428 530.01074 DYNA INTERN> 83.98963 112.42341 0.00000 39.23593 31.04163 DYNA EXTERN> -165.96013 -480.98824 0.00000 -276.38682 0.00000 DYNA PRESS> 0.00000 -353.34049 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 -409.16378 252.65426 -661.81804 305.99617 DYNA PROP> 20.97219 -406.33324 259.26797 2.83053 103.73747 DYNA INTERN> 80.81742 94.25609 0.00000 40.19408 30.43502 DYNA EXTERN> -148.85999 -484.22370 0.00000 -274.43696 0.00000 DYNA PRESS> 0.00000 -69.15831 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 -409.01373 250.13477 -659.14850 302.94474 DYNA PROP> 20.36761 -406.21950 256.72148 2.79423 128.34305 DYNA INTERN> 74.00682 100.35182 0.00000 37.87846 33.11689 DYNA EXTERN> -142.01218 -490.66059 0.00000 -271.82971 0.00000 DYNA PRESS> 0.00000 -85.56203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01373 250.13477 -659.14850 302.94474 DYNA PROP> 20.36761 -407.38965 256.72148 1.62408 128.34305 DYNA INTERN> 74.00682 100.35182 0.00000 37.87846 33.11689 DYNA EXTERN> -142.01218 -490.66059 0.00000 -271.82971 0.00000 DYNA PRESS> 0.00000 -85.56203 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 -407.86505 224.18467 -632.04972 271.51591 DYNA PROP> 22.11334 -406.30812 231.88087 1.55693 130.63105 DYNA INTERN> 83.27562 124.62192 0.00000 36.18424 33.80960 DYNA EXTERN> -160.78024 -478.58866 0.00000 -270.57221 0.00000 DYNA PRESS> 0.00000 -87.08737 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 -408.62265 248.04274 -656.66539 300.41104 DYNA PROP> 21.40362 -406.35832 255.14065 2.26433 326.59879 DYNA INTERN> 82.01557 103.82429 0.00000 27.70280 39.09118 DYNA EXTERN> -163.60513 -474.99200 0.00000 -270.70209 0.00000 DYNA PRESS> 0.00000 -217.73252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62265 248.04274 -656.66539 300.41104 DYNA PROP> 21.40362 -406.26748 255.14065 2.35517 326.59879 DYNA INTERN> 82.01557 103.82429 0.00000 27.70280 39.09118 DYNA EXTERN> -163.60513 -474.99200 0.00000 -270.70209 0.00000 DYNA PRESS> 0.00000 -217.73252 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 -408.14328 233.11283 -641.25611 282.32903 DYNA PROP> 22.27131 -406.52533 240.64186 1.61795 -74.89011 DYNA INTERN> 82.50675 110.25352 0.00000 37.61790 34.30770 DYNA EXTERN> -152.91500 -481.75209 0.00000 -271.27488 0.00000 DYNA PRESS> 0.00000 49.92674 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 -408.76906 234.25055 -643.01961 283.70695 DYNA PROP> 20.59732 -406.35294 240.92412 2.41613 259.39470 DYNA INTERN> 82.72455 103.24248 0.00000 38.34255 39.07823 DYNA EXTERN> -158.93420 -477.56865 0.00000 -269.90456 0.00000 DYNA PRESS> 0.00000 -172.92980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.76906 234.25055 -643.01961 283.70695 DYNA PROP> 20.59732 -406.27788 240.92412 2.49118 259.39470 DYNA INTERN> 82.72455 103.24248 0.00000 38.34255 39.07823 DYNA EXTERN> -158.93420 -477.56865 0.00000 -269.90456 0.00000 DYNA PRESS> 0.00000 -172.92980 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 -408.43021 248.05212 -656.48233 300.42239 DYNA PROP> 21.22956 -406.54513 254.86808 1.88507 849.07289 DYNA INTERN> 85.08729 95.69625 0.00000 42.89237 35.70724 DYNA EXTERN> -158.49534 -481.99179 0.00000 -275.37834 0.00000 DYNA PRESS> 0.00000 -566.04859 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 -408.66468 237.44055 -646.10523 287.57044 DYNA PROP> 20.29182 -406.58914 243.97429 2.07555 364.89113 DYNA INTERN> 70.19443 114.11168 0.00000 37.91245 44.35959 DYNA EXTERN> -153.21873 -482.38997 0.00000 -277.07468 0.00000 DYNA PRESS> 0.00000 -243.26075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03830 OLD TEMPERATURE - 287.5704 NEW TEMPERATURE - 310.0218 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4896692 VELOCITY : 7.40774634E-15 -1.50369113E-14 9.59190148E-03 ANGULAR MOMENTUM : -84.392472 -275.48252 -1.37369357E-10 KINETIC ENERGY : 0.16179766 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.36640 255.73883 -646.10523 309.73197 DYNA PROP> 20.29182 -388.18689 262.27613 2.17951 366.91662 DYNA INTERN> 70.19443 114.11168 0.00000 37.91245 44.35959 DYNA EXTERN> -153.21873 -482.38997 0.00000 -277.07468 0.00000 DYNA PRESS> 0.00000 -244.61108 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 -390.37299 239.33058 -629.70357 289.85951 DYNA PROP> 20.54808 -387.98423 246.02856 2.38876 112.92583 DYNA INTERN> 75.37414 112.63716 0.00000 41.48802 35.80941 DYNA EXTERN> -142.94858 -475.71578 0.00000 -276.34794 0.00000 DYNA PRESS> 0.00000 -75.28389 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 -389.82600 244.69726 -634.52326 296.35923 DYNA PROP> 21.55314 -387.89557 252.03975 1.93044 59.30177 DYNA INTERN> 87.78958 107.43205 0.00000 37.54316 30.67740 DYNA EXTERN> -143.31490 -478.68799 0.00000 -275.96257 0.00000 DYNA PRESS> 0.00000 -39.53451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.00487 243.44411 -648.44897 294.84151 AVER PROP> 21.09027 -402.71098 250.32882 2.29389 268.54976 AVER INTERN> 81.50445 105.97302 0.00000 39.04327 33.90076 AVER EXTERN> -155.66673 -479.40814 0.00000 -273.79561 0.00000 AVER PRESS> 0.00000 -179.03317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1202.00000 7.39294 9.66253 10.55225 11.70254 FLUC PROP> 0.70723 7.38032 9.49994 0.40677 289.61625 FLUC INTERN> 6.70745 6.88001 0.00000 5.24600 3.91020 FLUC EXTERN> 7.28092 8.04205 0.00000 3.17880 0.00000 FLUC PRESS> 0.00000 193.07750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.76107615E-02 1.76107615E-02 E AT STEP 0 : -411.52517 -411.52517 CORR. COEFFICIENT : 0.68883013 0.68883013 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.82600 244.69726 -634.52326 296.35923 DYNA PROP> 21.55314 -387.78280 252.03975 2.04321 59.30177 DYNA INTERN> 87.78958 107.43205 0.00000 37.54316 30.67740 DYNA EXTERN> -143.31490 -478.68799 0.00000 -275.96257 0.00000 DYNA PRESS> 0.00000 -39.53451 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 -390.16082 259.52049 -649.68131 314.31203 DYNA PROP> 21.13781 -387.80120 266.49527 2.35963 229.04447 DYNA INTERN> 82.92769 104.81745 0.00000 38.20624 39.91484 DYNA EXTERN> -168.15573 -471.65543 0.00000 -275.73637 0.00000 DYNA PRESS> 0.00000 -152.69631 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 -390.16304 249.17360 -639.33664 301.78064 DYNA PROP> 21.09355 -387.82535 256.10196 2.33769 365.05630 DYNA INTERN> 84.59422 107.14776 0.00000 43.25211 35.47833 DYNA EXTERN> -161.11639 -472.97345 0.00000 -275.71921 0.00000 DYNA PRESS> 0.00000 -243.37086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98236 OLD TEMPERATURE - 301.7806 NEW TEMPERATURE - 291.2288 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4748661 VELOCITY : -6.84448539E-15 -2.37551926E-15 2.83412131E-03 ANGULAR MOMENTUM : 25.754744 -73.657837 -3.17208086E-11 KINETIC ENERGY : 1.41253651E-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> 601200 1202.40000 -398.89718 240.43946 -639.33664 291.20251 DYNA PROP> 21.09355 -396.58725 247.36556 2.30993 363.93760 DYNA INTERN> 84.59422 107.14776 0.00000 43.25211 35.47833 DYNA EXTERN> -161.11639 -472.97345 0.00000 -275.71921 0.00000 DYNA PRESS> 0.00000 -242.62507 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 -399.02012 240.60916 -639.62928 291.40803 DYNA PROP> 20.97081 -396.79234 247.56303 2.22778 207.80733 DYNA INTERN> 81.99558 111.31089 0.00000 33.42415 34.49735 DYNA EXTERN> -144.46746 -487.08169 0.00000 -269.30810 0.00000 DYNA PRESS> 0.00000 -138.53822 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 -398.39505 239.12752 -637.52257 289.61357 DYNA PROP> 21.94826 -396.72790 246.54971 1.66715 -202.32985 DYNA INTERN> 76.08239 111.17052 0.00000 41.37920 40.40227 DYNA EXTERN> -156.15374 -474.82338 0.00000 -275.57984 0.00000 DYNA PRESS> 0.00000 134.88657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.39505 239.12752 -637.52257 289.61357 DYNA PROP> 21.94826 -394.97051 246.54971 3.42454 -202.32985 DYNA INTERN> 76.08239 111.17052 0.00000 41.37920 40.40227 DYNA EXTERN> -156.15374 -474.82338 0.00000 -275.57984 0.00000 DYNA PRESS> 0.00000 134.88657 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 -398.65596 241.97434 -640.63030 293.06143 DYNA PROP> 21.54720 -396.67469 249.14404 1.98127 419.63152 DYNA INTERN> 86.41424 110.68045 0.00000 38.02600 34.83338 DYNA EXTERN> -162.38673 -473.33114 0.00000 -274.86650 0.00000 DYNA PRESS> 0.00000 -279.75435 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 -398.58649 244.76431 -643.35080 296.44044 DYNA PROP> 21.46025 -396.62223 252.03312 1.96426 -137.13130 DYNA INTERN> 85.63589 115.70055 0.00000 37.39555 28.80248 DYNA EXTERN> -154.73930 -483.70448 0.00000 -272.44149 0.00000 DYNA PRESS> 0.00000 91.42087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.58649 244.76431 -643.35080 296.44044 DYNA PROP> 21.46025 -395.78069 252.03312 2.80580 -137.13130 DYNA INTERN> 85.63589 115.70055 0.00000 37.39555 28.80248 DYNA EXTERN> -154.73930 -483.70448 0.00000 -272.44149 0.00000 DYNA PRESS> 0.00000 91.42087 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 -399.55281 256.76119 -656.31400 310.97017 DYNA PROP> 19.66262 -396.62969 262.73786 2.92311 -1.08914 DYNA INTERN> 73.05497 94.16584 0.00000 39.17790 38.78017 DYNA EXTERN> -156.27421 -470.89834 0.00000 -274.32032 0.00000 DYNA PRESS> 0.00000 0.72610 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 -399.11215 260.47053 -659.58268 315.46265 DYNA PROP> 20.03732 -396.47670 266.68959 2.63545 56.24667 DYNA INTERN> 78.00197 99.70896 0.00000 44.51320 31.29008 DYNA EXTERN> -158.19722 -483.13908 0.00000 -271.76059 0.00000 DYNA PRESS> 0.00000 -37.49778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.11215 260.47053 -659.58268 315.46265 DYNA PROP> 20.03732 -398.24436 266.68959 0.86779 56.24667 DYNA INTERN> 78.00197 99.70896 0.00000 44.51320 31.29008 DYNA EXTERN> -158.19722 -483.13908 0.00000 -271.76059 0.00000 DYNA PRESS> 0.00000 -37.49778 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 -398.49602 249.51806 -648.01408 302.19783 DYNA PROP> 21.41573 -396.70035 256.54229 1.79568 201.06775 DYNA INTERN> 82.31466 104.02019 0.00000 37.25564 35.63991 DYNA EXTERN> -145.04913 -487.51876 0.00000 -274.67659 0.00000 DYNA PRESS> 0.00000 -134.04516 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 -398.99355 239.45498 -638.44853 290.01018 DYNA PROP> 20.58928 -396.73500 246.03136 2.25854 970.32832 DYNA INTERN> 89.07976 112.41346 0.00000 38.29840 34.35407 DYNA EXTERN> -165.61135 -473.03081 0.00000 -273.95206 0.00000 DYNA PRESS> 0.00000 -646.88555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.16923 247.21062 -644.37985 299.40323 AVER PROP> 20.88179 -394.89732 254.02324 2.27192 251.80844 AVER INTERN> 79.50978 111.25296 0.00000 36.52816 34.17495 AVER EXTERN> -154.60615 -477.33812 0.00000 -273.90142 0.00000 AVER PRESS> 0.00000 -167.87229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1204.00000 3.50381 8.70189 8.60282 10.53909 FLUC PROP> 0.61231 3.51947 8.54459 0.34594 271.99629 FLUC INTERN> 5.94745 6.94640 0.00000 3.72518 4.18848 FLUC EXTERN> 6.85738 6.01219 0.00000 1.94278 0.00000 FLUC PRESS> 0.00000 181.33086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.36233978E-03 -8.36233978E-03 E AT STEP 0 : -390.71196 -390.71196 CORR. COEFFICIENT : -0.68589887 -0.68589887 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.99355 239.45498 -638.44853 290.01018 DYNA PROP> 20.58928 -395.25739 246.03136 3.73616 970.32832 DYNA INTERN> 89.07976 112.41346 0.00000 38.29840 34.35407 DYNA EXTERN> -165.61135 -473.03081 0.00000 -273.95206 0.00000 DYNA PRESS> 0.00000 -646.88555 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 -399.30123 259.32992 -658.63115 314.08123 DYNA PROP> 20.41302 -396.76639 265.74685 2.53485 -390.57834 DYNA INTERN> 77.47818 116.00180 0.00000 30.85497 24.39747 DYNA EXTERN> -145.91974 -487.59732 0.00000 -273.84651 0.00000 DYNA PRESS> 0.00000 260.38556 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 -398.68217 240.45916 -639.14133 291.22636 DYNA PROP> 20.54420 -396.59187 247.09804 2.09030 543.38299 DYNA INTERN> 78.22522 102.67942 0.00000 44.06642 43.64323 DYNA EXTERN> -146.07909 -486.41967 0.00000 -275.25687 0.00000 DYNA PRESS> 0.00000 -362.25533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.68217 240.45916 -639.14133 291.22636 DYNA PROP> 20.54420 -396.10718 247.09804 2.57500 543.38299 DYNA INTERN> 78.22522 102.67942 0.00000 44.06642 43.64323 DYNA EXTERN> -146.07909 -486.41967 0.00000 -275.25687 0.00000 DYNA PRESS> 0.00000 -362.25533 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 -398.84669 256.28291 -655.12960 310.39092 DYNA PROP> 20.86903 -396.58655 262.73881 2.26013 288.64245 DYNA INTERN> 76.63081 110.52662 0.00000 40.55746 32.87246 DYNA EXTERN> -168.56385 -473.56995 0.00000 -273.58314 0.00000 DYNA PRESS> 0.00000 -192.42830 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 -399.04250 259.83077 -658.87328 314.68783 DYNA PROP> 20.46991 -396.62407 266.21082 2.41844 145.69188 DYNA INTERN> 74.47549 109.73912 0.00000 36.63108 35.06054 DYNA EXTERN> -148.69410 -490.59392 0.00000 -275.49150 0.00000 DYNA PRESS> 0.00000 -97.12792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98136 OLD TEMPERATURE - 314.6878 NEW TEMPERATURE - 303.0642 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1433818 VELOCITY : 6.47933169E-15 -7.77290004E-15 9.55949653E-03 ANGULAR MOMENTUM : -64.340287 75.931923 8.83167784E-11 KINETIC ENERGY : 0.16070628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.81280 250.06048 -658.87328 302.85477 DYNA PROP> 20.46991 -406.68663 256.43826 2.12617 144.53291 DYNA INTERN> 74.47549 109.73912 0.00000 36.63108 35.06054 DYNA EXTERN> -148.69410 -490.59392 0.00000 -275.49150 0.00000 DYNA PRESS> 0.00000 -96.35528 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 -408.84669 249.51793 -658.36462 302.19768 DYNA PROP> 20.40238 -406.54317 255.88834 2.30352 18.82268 DYNA INTERN> 82.62128 100.97529 0.00000 36.34585 32.28302 DYNA EXTERN> -143.78487 -494.98909 0.00000 -271.81611 0.00000 DYNA PRESS> 0.00000 -12.54845 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 -408.48423 245.06168 -653.54591 296.80059 DYNA PROP> 20.21563 -406.51185 251.73672 1.97238 98.77520 DYNA INTERN> 75.80962 111.39493 0.00000 27.67077 34.23613 DYNA EXTERN> -146.27323 -483.96193 0.00000 -272.42218 0.00000 DYNA PRESS> 0.00000 -65.85013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.48423 245.06168 -653.54591 296.80059 DYNA PROP> 20.21563 -407.58974 251.73672 0.89448 98.77520 DYNA INTERN> 75.80962 111.39493 0.00000 27.67077 34.23613 DYNA EXTERN> -146.27323 -483.96193 0.00000 -272.42218 0.00000 DYNA PRESS> 0.00000 -65.85013 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 -408.67164 241.00646 -649.67810 291.88921 DYNA PROP> 20.69071 -406.50995 247.69306 2.16169 -6.82056 DYNA INTERN> 78.21283 106.64615 0.00000 41.21808 39.37358 DYNA EXTERN> -151.95308 -491.64740 0.00000 -271.52827 0.00000 DYNA PRESS> 0.00000 4.54704 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 -408.82089 252.70291 -661.52380 306.05508 DYNA PROP> 19.68599 -406.42237 258.98332 2.39852 292.87549 DYNA INTERN> 73.61229 107.13490 0.00000 32.45348 30.92554 DYNA EXTERN> -153.33834 -479.34663 0.00000 -272.96504 0.00000 DYNA PRESS> 0.00000 -195.25032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.82089 252.70291 -661.52380 306.05508 DYNA PROP> 19.68599 -406.80110 258.98332 2.01980 292.87549 DYNA INTERN> 73.61229 107.13490 0.00000 32.45348 30.92554 DYNA EXTERN> -153.33834 -479.34663 0.00000 -272.96504 0.00000 DYNA PRESS> 0.00000 -195.25032 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 -409.11317 258.53933 -667.65250 313.12373 DYNA PROP> 19.90455 -406.47627 264.63865 2.63690 474.67897 DYNA INTERN> 86.07491 96.54761 0.00000 29.51761 30.38098 DYNA EXTERN> -148.98290 -484.88567 0.00000 -276.30502 0.00000 DYNA PRESS> 0.00000 -316.45265 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 -408.41730 243.89305 -652.31035 295.38524 DYNA PROP> 21.23971 -406.46238 250.81718 1.95492 357.79436 DYNA INTERN> 89.97209 96.65674 0.00000 39.82564 32.37458 DYNA EXTERN> -152.54088 -484.41861 0.00000 -274.17992 0.00000 DYNA PRESS> 0.00000 -238.52957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.75725 246.23851 -650.99576 298.22589 AVER PROP> 20.54163 -402.57008 252.80170 2.18717 240.16959 AVER INTERN> 79.25817 108.53977 0.00000 35.85773 34.56328 AVER EXTERN> -154.32975 -480.99042 0.00000 -273.89452 0.00000 AVER PRESS> 0.00000 -160.11306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1206.00000 4.82378 9.56824 9.72875 11.58835 FLUC PROP> 0.58164 4.82367 9.37519 0.35194 255.70240 FLUC INTERN> 6.54933 7.26223 0.00000 3.86573 4.03451 FLUC EXTERN> 7.41507 7.76367 0.00000 1.66847 0.00000 FLUC PRESS> 0.00000 170.46826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41019847E-02 -1.41019847E-02 E AT STEP 0 : -395.51204 -395.51204 CORR. COEFFICIENT : -0.84394109 -0.84394109 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.41730 243.89305 -652.31035 295.38524 DYNA PROP> 21.23971 -405.56434 250.81718 2.85296 357.79436 DYNA INTERN> 89.97209 96.65674 0.00000 39.82564 32.37458 DYNA EXTERN> -152.54088 -484.41861 0.00000 -274.17992 0.00000 DYNA PRESS> 0.00000 -238.52957 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 -408.66418 234.84156 -643.50574 284.42274 DYNA PROP> 20.53374 -406.35996 241.33262 2.30422 -32.33142 DYNA INTERN> 79.57460 102.30266 0.00000 36.94914 37.02439 DYNA EXTERN> -158.11618 -466.74437 0.00000 -274.49598 0.00000 DYNA PRESS> 0.00000 21.55428 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 -408.66549 236.71921 -645.38469 286.69681 DYNA PROP> 21.29962 -406.45632 243.48580 2.20917 242.34742 DYNA INTERN> 87.24229 112.05118 0.00000 36.67078 28.55675 DYNA EXTERN> -159.57845 -476.81934 0.00000 -273.50791 0.00000 DYNA PRESS> 0.00000 -161.56495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.66549 236.71921 -645.38469 286.69681 DYNA PROP> 21.29962 -405.20765 243.48580 3.45783 242.34742 DYNA INTERN> 87.24229 112.05118 0.00000 36.67078 28.55675 DYNA EXTERN> -159.57845 -476.81934 0.00000 -273.50791 0.00000 DYNA PRESS> 0.00000 -161.56495 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 -408.51126 240.40553 -648.91680 291.16141 DYNA PROP> 20.83396 -406.52706 247.23545 1.98421 368.77498 DYNA INTERN> 88.89816 108.68208 0.00000 33.72779 31.70498 DYNA EXTERN> -161.55941 -477.40176 0.00000 -272.96864 0.00000 DYNA PRESS> 0.00000 -245.84999 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 -408.02153 244.89504 -652.91657 296.59877 DYNA PROP> 21.62479 -406.49203 252.14019 1.52950 323.09709 DYNA INTERN> 94.18307 110.17922 0.00000 30.46317 30.42610 DYNA EXTERN> -162.81675 -482.92031 0.00000 -272.43107 0.00000 DYNA PRESS> 0.00000 -215.39806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.02153 244.89504 -652.91657 296.59877 DYNA PROP> 21.62479 -404.38934 252.14019 3.63219 323.09709 DYNA INTERN> 94.18307 110.17922 0.00000 30.46317 30.42610 DYNA EXTERN> -162.81675 -482.92031 0.00000 -272.43107 0.00000 DYNA PRESS> 0.00000 -215.39806 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 -408.71999 244.01822 -652.73821 295.53683 DYNA PROP> 20.89361 -406.44948 250.70399 2.27051 185.76057 DYNA INTERN> 87.69926 103.41992 0.00000 23.36433 35.65779 DYNA EXTERN> -154.36563 -475.93041 0.00000 -272.58347 0.00000 DYNA PRESS> 0.00000 -123.84038 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 -409.05301 248.93868 -657.99169 301.49613 DYNA PROP> 20.12359 -406.27328 255.30784 2.77973 -39.10920 DYNA INTERN> 70.63903 105.56026 0.00000 38.04823 31.44066 DYNA EXTERN> -146.30712 -484.94891 0.00000 -272.42384 0.00000 DYNA PRESS> 0.00000 26.07280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.05301 248.93868 -657.99169 301.49613 DYNA PROP> 20.12359 -405.84421 255.30784 3.20880 -39.10920 DYNA INTERN> 70.63903 105.56026 0.00000 38.04823 31.44066 DYNA EXTERN> -146.30712 -484.94891 0.00000 -272.42384 0.00000 DYNA PRESS> 0.00000 26.07280 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 -408.48866 255.14697 -663.63563 309.01515 DYNA PROP> 21.47993 -406.30887 262.06114 2.17979 392.15978 DYNA INTERN> 82.91524 107.14896 0.00000 32.45823 35.93064 DYNA EXTERN> -166.77931 -486.43707 0.00000 -268.87232 0.00000 DYNA PRESS> 0.00000 -261.43986 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 -408.23718 234.28068 -642.51786 283.74345 DYNA PROP> 21.24971 -406.13196 241.19988 2.10523 438.28450 DYNA INTERN> 88.86833 102.27767 0.00000 31.55845 36.68826 DYNA EXTERN> -145.10219 -493.88156 0.00000 -262.92683 0.00000 DYNA PRESS> 0.00000 -292.18967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.23718 234.28068 -642.51786 283.74345 DYNA PROP> 21.24971 -404.80769 241.19988 3.42949 438.28450 DYNA INTERN> 88.86833 102.27767 0.00000 31.55845 36.68826 DYNA EXTERN> -145.10219 -493.88156 0.00000 -262.92683 0.00000 DYNA PRESS> 0.00000 -292.18967 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 -407.99566 250.74721 -658.74287 303.68649 DYNA PROP> 21.89852 -406.17275 257.83293 1.82292 397.11804 DYNA INTERN> 92.58597 95.44758 0.00000 30.15536 30.70617 DYNA EXTERN> -157.56064 -482.76081 0.00000 -267.31650 0.00000 DYNA PRESS> 0.00000 -264.74536 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 -408.65102 249.64620 -658.29723 302.35303 DYNA PROP> 20.34976 -406.17481 256.01777 2.47621 -31.03287 DYNA INTERN> 80.47730 96.29321 0.00000 34.47675 31.61098 DYNA EXTERN> -143.70614 -489.91425 0.00000 -267.53508 0.00000 DYNA PRESS> 0.00000 20.68858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.57666 243.85094 -652.42760 295.33423 AVER PROP> 20.76451 -406.33490 250.57349 2.24177 253.43249 AVER INTERN> 80.48429 107.86869 0.00000 33.69744 32.99113 AVER EXTERN> -155.43874 -481.23288 0.00000 -270.79752 0.00000 AVER PRESS> 0.00000 -168.95499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1208.00000 0.35349 8.49871 8.69074 10.29301 FLUC PROP> 0.58095 0.14355 8.31988 0.35650 216.83609 FLUC INTERN> 5.78897 6.98950 0.00000 4.25641 3.58513 FLUC EXTERN> 5.85324 8.09178 0.00000 3.54772 0.00000 FLUC PRESS> 0.00000 144.55740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.01052897E-04 4.01052897E-04 E AT STEP 0 : -406.53562 -406.53562 CORR. COEFFICIENT : 0.80651569 0.80651569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.65102 249.64620 -658.29723 302.35303 DYNA PROP> 20.34976 -404.02691 256.01777 4.62412 -31.03287 DYNA INTERN> 80.47730 96.29321 0.00000 34.47675 31.61098 DYNA EXTERN> -143.70614 -489.91425 0.00000 -267.53508 0.00000 DYNA PRESS> 0.00000 20.68858 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 -408.42161 249.13563 -657.55725 301.73466 DYNA PROP> 20.15487 -406.44575 255.77634 1.97586 643.89454 DYNA INTERN> 80.84856 112.89830 0.00000 32.88299 33.03685 DYNA EXTERN> -163.58769 -485.01398 0.00000 -268.62228 0.00000 DYNA PRESS> 0.00000 -429.26303 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 -408.85031 249.38513 -658.23544 302.03684 DYNA PROP> 19.75496 -406.44873 255.62033 2.40158 226.32734 DYNA INTERN> 71.21088 108.34873 0.00000 30.42475 30.92360 DYNA EXTERN> -151.27890 -476.80186 0.00000 -271.06265 0.00000 DYNA PRESS> 0.00000 -150.88489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85031 249.38513 -658.23544 302.03684 DYNA PROP> 19.75496 -406.25343 255.62033 2.59688 226.32734 DYNA INTERN> 71.21088 108.34873 0.00000 30.42475 30.92360 DYNA EXTERN> -151.27890 -476.80186 0.00000 -271.06265 0.00000 DYNA PRESS> 0.00000 -150.88489 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 -408.52823 244.63702 -653.16525 296.28627 DYNA PROP> 20.95184 -406.68443 251.66009 1.84380 447.64421 DYNA INTERN> 79.49037 116.49049 0.00000 27.89288 30.00901 DYNA EXTERN> -157.76290 -476.82584 0.00000 -272.45925 0.00000 DYNA PRESS> 0.00000 -298.42947 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 -409.17567 238.84601 -648.02167 289.27263 DYNA PROP> 19.57557 -406.44750 244.98880 2.72816 240.26150 DYNA INTERN> 67.81375 112.19293 0.00000 29.35966 34.88876 DYNA EXTERN> -155.07099 -464.30665 0.00000 -272.89914 0.00000 DYNA PRESS> 0.00000 -160.17433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17567 238.84601 -648.02167 289.27263 DYNA PROP> 19.57557 -406.44966 244.98880 2.72601 240.26150 DYNA INTERN> 67.81375 112.19293 0.00000 29.35966 34.88876 DYNA EXTERN> -155.07099 -464.30665 0.00000 -272.89914 0.00000 DYNA PRESS> 0.00000 -160.17433 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 -408.65185 231.70798 -640.35983 280.62758 DYNA PROP> 21.14399 -406.44032 238.44817 2.21153 381.91650 DYNA INTERN> 73.65018 112.00873 0.00000 30.21096 37.96981 DYNA EXTERN> -157.33823 -461.25744 0.00000 -275.60383 0.00000 DYNA PRESS> 0.00000 -254.61100 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 -408.12763 253.66910 -661.79672 307.22526 DYNA PROP> 21.55791 -406.31264 260.84038 1.81498 626.39448 DYNA INTERN> 90.78403 102.75455 0.00000 19.85104 33.31805 DYNA EXTERN> -159.56750 -479.45025 0.00000 -269.48664 0.00000 DYNA PRESS> 0.00000 -417.59632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.12763 253.66910 -661.79672 307.22526 DYNA PROP> 21.55791 -408.72199 260.84038 -0.59437 626.39448 DYNA INTERN> 90.78403 102.75455 0.00000 19.85104 33.31805 DYNA EXTERN> -159.56750 -479.45025 0.00000 -269.48664 0.00000 DYNA PRESS> 0.00000 -417.59632 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 -408.29314 249.54862 -657.84175 302.23484 DYNA PROP> 21.33092 -406.23518 256.60532 2.05796 353.98529 DYNA INTERN> 81.18195 106.17909 0.00000 29.17406 27.66082 DYNA EXTERN> -150.44773 -487.56870 0.00000 -264.02123 0.00000 DYNA PRESS> 0.00000 -235.99019 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 -408.23239 243.63682 -651.86921 295.07491 DYNA PROP> 21.09084 -406.20475 250.69974 2.02764 -132.51761 DYNA INTERN> 77.56321 109.84556 0.00000 33.35610 30.73891 DYNA EXTERN> -154.49103 -486.35619 0.00000 -262.52578 0.00000 DYNA PRESS> 0.00000 88.34507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.23239 243.63682 -651.86921 295.07491 DYNA PROP> 21.09084 -404.86992 250.69974 3.36247 -132.51761 DYNA INTERN> 77.56321 109.84556 0.00000 33.35610 30.73891 DYNA EXTERN> -154.49103 -486.35619 0.00000 -262.52578 0.00000 DYNA PRESS> 0.00000 88.34507 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 -408.80203 242.21504 -651.01707 293.35295 DYNA PROP> 20.50180 -406.13826 248.68443 2.66377 0.84563 DYNA INTERN> 79.10974 108.94446 0.00000 35.32733 31.70923 DYNA EXTERN> -166.44402 -474.62184 0.00000 -265.04196 0.00000 DYNA PRESS> 0.00000 -0.56375 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 -408.62830 257.20862 -665.83692 311.51207 DYNA PROP> 20.69886 -406.19670 263.82650 2.43160 582.15411 DYNA INTERN> 84.60816 106.03247 0.00000 33.34376 30.15392 DYNA EXTERN> -162.59171 -489.97542 0.00000 -267.40811 0.00000 DYNA PRESS> 0.00000 -388.10274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.55675 244.83403 -653.39078 296.52488 AVER PROP> 20.68227 -406.32641 251.52827 2.23034 256.18706 AVER INTERN> 78.60215 107.45880 0.00000 31.74253 33.60894 AVER EXTERN> -157.64502 -478.28485 0.00000 -268.87333 0.00000 AVER PRESS> 0.00000 -170.79138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1210.00000 0.36044 8.43173 8.62461 10.21189 FLUC PROP> 0.63256 0.17098 8.25045 0.36396 237.24199 FLUC INTERN> 6.11884 6.71109 0.00000 4.25775 3.87089 FLUC EXTERN> 7.01501 8.30155 0.00000 4.03554 0.00000 FLUC PRESS> 0.00000 158.16133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.06865618E-04 4.06865618E-04 E AT STEP 0 : -406.53005 -406.53005 CORR. COEFFICIENT : 0.68692010 0.68692010 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62830 257.20862 -665.83692 311.51207 DYNA PROP> 20.69886 -406.88309 263.82650 1.74522 582.15411 DYNA INTERN> 84.60816 106.03247 0.00000 33.34376 30.15392 DYNA EXTERN> -162.59171 -489.97542 0.00000 -267.40811 0.00000 DYNA PRESS> 0.00000 -388.10274 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 -408.63817 248.63655 -657.27471 301.13021 DYNA PROP> 20.37695 -406.15862 255.24038 2.47955 453.09089 DYNA INTERN> 81.71612 110.80535 0.00000 35.12798 34.77777 DYNA EXTERN> -158.02379 -491.19189 0.00000 -270.48625 0.00000 DYNA PRESS> 0.00000 -302.06059 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 -408.89166 251.04135 -659.93300 304.04273 DYNA PROP> 19.97975 -406.30041 257.43385 2.59125 203.54964 DYNA INTERN> 77.93714 108.86193 0.00000 33.35249 29.44132 DYNA EXTERN> -157.99692 -475.81259 0.00000 -275.71638 0.00000 DYNA PRESS> 0.00000 -135.69976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99181 OLD TEMPERATURE - 304.0427 NEW TEMPERATURE - 299.0806 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.7886656 VELOCITY : -3.57489512E-15 3.15455801E-14 1.30565310E-02 ANGULAR MOMENTUM : -642.40738 -450.40528 1.86788152E-10 KINETIC ENERGY : 0.29979088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.74836 246.18464 -659.93300 298.16064 DYNA PROP> 19.97975 -411.61796 252.57621 2.13040 203.07776 DYNA INTERN> 77.93714 108.86193 0.00000 33.35249 29.44132 DYNA EXTERN> -157.99692 -475.81259 0.00000 -275.71638 0.00000 DYNA PRESS> 0.00000 -135.38517 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 -413.80531 240.76681 -654.57211 291.59896 DYNA PROP> 20.85496 -411.36512 247.42707 2.44019 152.08961 DYNA INTERN> 81.69233 111.94728 0.00000 29.21552 33.21395 DYNA EXTERN> -154.66927 -481.61900 0.00000 -274.35293 0.00000 DYNA PRESS> 0.00000 -101.39307 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 -412.84633 227.02821 -639.87455 274.95979 DYNA PROP> 21.84245 -411.31406 234.42871 1.53227 287.55650 DYNA INTERN> 77.09843 117.73521 0.00000 36.73639 49.27290 DYNA EXTERN> -159.64123 -486.56411 0.00000 -274.51214 0.00000 DYNA PRESS> 0.00000 -191.70433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.84633 227.02821 -639.87455 274.95979 DYNA PROP> 21.84245 -411.91104 234.42871 0.93529 287.55650 DYNA INTERN> 77.09843 117.73521 0.00000 36.73639 49.27290 DYNA EXTERN> -159.64123 -486.56411 0.00000 -274.51214 0.00000 DYNA PRESS> 0.00000 -191.70433 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 -413.48578 236.49920 -649.98498 286.43035 DYNA PROP> 20.59561 -411.29156 243.41589 2.19421 622.67481 DYNA INTERN> 76.61007 114.10178 0.00000 32.73879 38.12813 DYNA EXTERN> -158.20634 -481.34072 0.00000 -272.01669 0.00000 DYNA PRESS> 0.00000 -415.11654 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 -413.35575 241.91530 -655.27105 292.98993 DYNA PROP> 20.81469 -411.29481 248.77273 2.06094 803.09733 DYNA INTERN> 86.89426 111.86394 0.00000 29.55220 28.39107 DYNA EXTERN> -160.94247 -475.69917 0.00000 -275.33087 0.00000 DYNA PRESS> 0.00000 -535.39822 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> 605600 1211.20000 -413.35575 241.91530 -655.27105 292.98993 DYNA PROP> 20.81469 -412.98925 248.77273 0.36650 803.09733 DYNA INTERN> 86.89426 111.86394 0.00000 29.55220 28.39107 DYNA EXTERN> -160.94247 -475.69917 0.00000 -275.33087 0.00000 DYNA PRESS> 0.00000 -535.39822 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 -412.89607 241.20349 -654.09956 292.12784 DYNA PROP> 21.77781 -411.27778 248.63797 1.61829 451.40452 DYNA INTERN> 79.92611 110.01687 0.00000 28.39330 30.56916 DYNA EXTERN> -148.52352 -479.46814 0.00000 -275.01334 0.00000 DYNA PRESS> 0.00000 -300.93635 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 -413.40043 237.70061 -651.10104 287.88541 DYNA PROP> 20.79730 -411.36123 244.60388 2.03919 81.84680 DYNA INTERN> 74.64388 109.22361 0.00000 31.36053 31.19748 DYNA EXTERN> -140.68944 -481.48344 0.00000 -275.35365 0.00000 DYNA PRESS> 0.00000 -54.56453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.05091 OLD TEMPERATURE - 287.8854 NEW TEMPERATURE - 317.9449 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8249480 VELOCITY : 6.67428235E-16 2.02397044E-15 -4.45314998E-03 ANGULAR MOMENTUM : 133.02513 -108.06725 -2.17210471E-10 KINETIC ENERGY : 3.48736539E-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> 605800 1211.60000 -388.64612 262.45492 -651.10104 317.86600 DYNA PROP> 20.79730 -386.34981 269.36432 2.29631 85.00422 DYNA INTERN> 74.64388 109.22361 0.00000 31.36053 31.19748 DYNA EXTERN> -140.68944 -481.48344 0.00000 -275.35365 0.00000 DYNA PRESS> 0.00000 -56.66948 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 -388.58780 242.39848 -630.98628 293.57513 DYNA PROP> 21.20879 -386.19484 249.49704 2.39295 402.55035 DYNA INTERN> 78.29037 116.84345 0.00000 40.51817 39.77682 DYNA EXTERN> -153.90850 -476.36007 0.00000 -276.14652 0.00000 DYNA PRESS> 0.00000 -268.36690 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 -388.46359 257.96776 -646.43135 312.43148 DYNA PROP> 21.66586 -385.96141 265.26051 2.50218 118.09376 DYNA INTERN> 84.62499 107.31740 0.00000 27.98046 36.20085 DYNA EXTERN> -153.28809 -477.43078 0.00000 -271.83617 0.00000 DYNA PRESS> 0.00000 -78.72917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.52723 243.39193 -650.91915 294.77831 AVER PROP> 20.90006 -405.23749 250.26052 2.28973 269.73594 AVER INTERN> 80.09925 108.74068 0.00000 33.62502 34.90326 AVER EXTERN> -154.79679 -480.02675 0.00000 -273.46382 0.00000 AVER PRESS> 0.00000 -179.82396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1212.00000 9.71827 9.15710 10.74288 11.09040 FLUC PROP> 0.67240 9.77007 9.02985 0.38067 272.59642 FLUC INTERN> 6.28949 6.78115 0.00000 3.45389 4.01709 FLUC EXTERN> 6.23144 7.32703 0.00000 2.83519 0.00000 FLUC PRESS> 0.00000 181.73095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.93540723E-02 1.93540723E-02 E AT STEP 0 : -414.92421 -414.92421 CORR. COEFFICIENT : 0.57185251 0.57185251 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.46359 257.96776 -646.43135 312.43148 DYNA PROP> 21.66586 -385.03625 265.26051 3.42734 118.09376 DYNA INTERN> 84.62499 107.31740 0.00000 27.98046 36.20085 DYNA EXTERN> -153.28809 -477.43078 0.00000 -271.83617 0.00000 DYNA PRESS> 0.00000 -78.72917 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 -388.12812 240.97151 -629.09963 291.84689 DYNA PROP> 22.23875 -386.14100 248.78340 1.98711 375.81361 DYNA INTERN> 94.23514 112.71762 0.00000 35.27321 32.75454 DYNA EXTERN> -143.06753 -488.83780 0.00000 -272.17480 0.00000 DYNA PRESS> 0.00000 -250.54241 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 -388.06508 261.65493 -649.72001 316.89711 DYNA PROP> 22.37050 -385.86427 269.29247 2.20081 562.08658 DYNA INTERN> 89.88156 106.05657 0.00000 31.48031 37.13737 DYNA EXTERN> -155.87142 -487.63365 0.00000 -270.77075 0.00000 DYNA PRESS> 0.00000 -374.72438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96925 OLD TEMPERATURE - 316.8971 NEW TEMPERATURE - 297.7077 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8585506 VELOCITY : 5.48917425E-15 9.91558962E-15 -2.63969690E-03 ANGULAR MOMENTUM : 16.522867 -40.216056 -7.64568227E-11 KINETIC ENERGY : 1.22538042E-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> 606200 1212.40000 -403.92363 245.79637 -649.72001 297.69040 DYNA PROP> 22.37050 -401.37860 253.42779 2.54503 559.85407 DYNA INTERN> 89.88156 106.05657 0.00000 31.48031 37.13737 DYNA EXTERN> -155.87142 -487.63365 0.00000 -270.77075 0.00000 DYNA PRESS> 0.00000 -373.23605 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 -404.27193 245.14065 -649.41258 296.89624 DYNA PROP> 21.55175 -401.92222 252.24246 2.34971 199.93076 DYNA INTERN> 83.49395 104.18490 0.00000 36.56065 35.18660 DYNA EXTERN> -150.57621 -490.87273 0.00000 -267.38975 0.00000 DYNA PRESS> 0.00000 -133.28717 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 -404.23748 252.69849 -656.93596 306.04973 DYNA PROP> 21.08682 -401.88007 259.73322 2.35741 127.24778 DYNA INTERN> 82.59012 107.48520 0.00000 34.65632 37.78603 DYNA EXTERN> -160.36129 -490.87492 0.00000 -268.21742 0.00000 DYNA PRESS> 0.00000 -84.83186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98275 OLD TEMPERATURE - 306.0497 NEW TEMPERATURE - 295.5831 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8495101 VELOCITY : -2.57741441E-15 3.91159221E-15 1.83125198E-03 ANGULAR MOMENTUM : -42.261392 -69.856985 7.66140322E-12 KINETIC ENERGY : 5.89737877E-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> 606400 1212.80000 -412.89098 244.04499 -656.93596 295.56925 DYNA PROP> 21.08682 -410.54480 251.07748 2.34617 126.15837 DYNA INTERN> 82.59012 107.48520 0.00000 34.65632 37.78603 DYNA EXTERN> -160.36129 -490.87492 0.00000 -268.21742 0.00000 DYNA PRESS> 0.00000 -84.10558 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 -413.58190 251.98122 -665.56312 305.18103 DYNA PROP> 20.34070 -410.79145 258.32911 2.79045 150.32177 DYNA INTERN> 75.04514 107.89174 0.00000 35.62984 34.59681 DYNA EXTERN> -159.97483 -488.96438 0.00000 -269.78745 0.00000 DYNA PRESS> 0.00000 -100.21451 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 -413.46493 260.64429 -674.10922 315.67311 DYNA PROP> 20.27704 -410.80810 267.12996 2.65683 137.06546 DYNA INTERN> 78.78959 112.75619 0.00000 28.30364 25.48996 DYNA EXTERN> -156.73278 -495.14586 0.00000 -267.56996 0.00000 DYNA PRESS> 0.00000 -91.37697 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> 606600 1213.20000 -413.46493 260.64429 -674.10922 315.67311 DYNA PROP> 20.27704 -411.06532 267.12996 2.39961 137.06546 DYNA INTERN> 78.78959 112.75619 0.00000 28.30364 25.48996 DYNA EXTERN> -156.73278 -495.14586 0.00000 -267.56996 0.00000 DYNA PRESS> 0.00000 -91.37697 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 -413.10518 245.59859 -658.70376 297.45086 DYNA PROP> 20.84268 -410.82643 252.49598 2.27874 107.92604 DYNA INTERN> 79.86575 104.72690 0.00000 33.64209 43.32219 DYNA EXTERN> -165.48542 -484.63898 0.00000 -270.13629 0.00000 DYNA PRESS> 0.00000 -71.95069 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 -413.52190 249.13697 -662.65887 301.73629 DYNA PROP> 20.42236 -410.88340 255.57680 2.63850 693.73101 DYNA INTERN> 80.16738 100.17245 0.00000 30.79324 38.32314 DYNA EXTERN> -162.17568 -482.01824 0.00000 -267.92116 0.00000 DYNA PRESS> 0.00000 -462.48734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.52190 249.13697 -662.65887 301.73629 DYNA PROP> 20.42236 -413.34864 255.57680 0.17326 693.73101 DYNA INTERN> 80.16738 100.17245 0.00000 30.79324 38.32314 DYNA EXTERN> -162.17568 -482.01824 0.00000 -267.92116 0.00000 DYNA PRESS> 0.00000 -462.48734 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 -413.54330 245.14434 -658.68764 296.90071 DYNA PROP> 20.58569 -410.81455 251.71023 2.72875 -160.98991 DYNA INTERN> 75.27109 106.57923 0.00000 38.35244 39.05371 DYNA EXTERN> -153.53574 -498.53185 0.00000 -265.87652 0.00000 DYNA PRESS> 0.00000 107.32661 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 -413.21649 234.84128 -648.05777 284.42240 DYNA PROP> 21.93195 -410.98676 241.92172 2.22973 244.50711 DYNA INTERN> 89.47872 110.69162 0.00000 29.98991 36.19269 DYNA EXTERN> -156.71014 -488.92826 0.00000 -268.77232 0.00000 DYNA PRESS> 0.00000 -163.00474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.42807 247.30148 -653.72955 299.51327 AVER PROP> 21.23492 -404.09387 254.30556 2.33420 234.61431 AVER INTERN> 81.08316 109.39203 0.00000 32.60611 36.22405 AVER EXTERN> -158.81105 -485.17521 0.00000 -269.04863 0.00000 AVER PRESS> 0.00000 -156.40954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1214.00000 9.61174 10.32532 10.31759 12.50526 FLUC PROP> 0.67136 9.67167 10.23069 0.40579 257.58336 FLUC INTERN> 6.01500 6.63595 0.00000 4.00580 4.05157 FLUC EXTERN> 7.74922 6.50839 0.00000 2.02345 0.00000 FLUC PRESS> 0.00000 171.72224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.81108854E-02 -2.81108854E-02 E AT STEP 0 : -390.02437 -390.02437 CORR. COEFFICIENT : -0.83903901 -0.83903901 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.21649 234.84128 -648.05777 284.42240 DYNA PROP> 21.93195 -411.90278 241.92172 1.31371 244.50711 DYNA INTERN> 89.47872 110.69162 0.00000 29.98991 36.19269 DYNA EXTERN> -156.71014 -488.92826 0.00000 -268.77232 0.00000 DYNA PRESS> 0.00000 -163.00474 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 -413.95974 257.41327 -671.37300 311.75992 DYNA PROP> 20.59341 -410.99055 264.02048 2.96919 80.36708 DYNA INTERN> 71.95464 111.50220 0.00000 28.72134 32.16686 DYNA EXTERN> -158.36300 -491.41434 0.00000 -265.94070 0.00000 DYNA PRESS> 0.00000 -53.57805 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 -412.93905 243.99649 -656.93553 295.51051 DYNA PROP> 21.73022 -410.94780 251.49442 1.99125 325.54608 DYNA INTERN> 75.88449 116.08891 0.00000 28.18895 32.79680 DYNA EXTERN> -160.99980 -478.32170 0.00000 -270.57318 0.00000 DYNA PRESS> 0.00000 -217.03072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.93905 243.99649 -656.93553 295.51051 DYNA PROP> 21.73022 -411.58354 251.49442 1.35550 325.54608 DYNA INTERN> 75.88449 116.08891 0.00000 28.18895 32.79680 DYNA EXTERN> -160.99980 -478.32170 0.00000 -270.57318 0.00000 DYNA PRESS> 0.00000 -217.03072 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 -412.64213 238.03294 -650.67506 288.28790 DYNA PROP> 22.76224 -410.91812 245.97537 1.72400 245.24191 DYNA INTERN> 90.64282 101.95959 0.00000 38.35035 35.02634 DYNA EXTERN> -163.22964 -484.98789 0.00000 -268.43663 0.00000 DYNA PRESS> 0.00000 -163.49461 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 -413.33013 226.55916 -639.88928 274.39171 DYNA PROP> 21.91651 -410.90678 234.03832 2.42334 450.66626 DYNA INTERN> 84.60958 120.02977 0.00000 40.66714 33.91362 DYNA EXTERN> -160.21649 -494.85452 0.00000 -264.03838 0.00000 DYNA PRESS> 0.00000 -300.44417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.33013 226.55916 -639.88928 274.39171 DYNA PROP> 21.91651 -410.35811 234.03832 2.97201 450.66626 DYNA INTERN> 84.60958 120.02977 0.00000 40.66714 33.91362 DYNA EXTERN> -160.21649 -494.85452 0.00000 -264.03838 0.00000 DYNA PRESS> 0.00000 -300.44417 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 -413.88350 255.47524 -669.35873 309.41272 DYNA PROP> 21.02371 -410.91378 262.51630 2.96972 128.93012 DYNA INTERN> 81.37547 108.93043 0.00000 28.16930 30.20143 DYNA EXTERN> -161.83063 -489.59353 0.00000 -266.61121 0.00000 DYNA PRESS> 0.00000 -85.95341 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 -412.69575 243.26859 -655.96433 294.62893 DYNA PROP> 22.30704 -410.88557 251.22207 1.81018 19.48341 DYNA INTERN> 83.97053 120.73825 0.00000 29.91987 32.25794 DYNA EXTERN> -168.92473 -484.96503 0.00000 -268.96116 0.00000 DYNA PRESS> 0.00000 -12.98894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.69575 243.26859 -655.96433 294.62893 DYNA PROP> 22.30704 -410.88612 251.22207 1.80963 19.48341 DYNA INTERN> 83.97053 120.73825 0.00000 29.91987 32.25794 DYNA EXTERN> -168.92473 -484.96503 0.00000 -268.96116 0.00000 DYNA PRESS> 0.00000 -12.98894 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 -413.62006 257.66469 -671.28475 312.06443 DYNA PROP> 21.38021 -410.80690 264.65784 2.81316 828.65063 DYNA INTERN> 81.04740 90.21079 0.00000 35.97266 41.86829 DYNA EXTERN> -160.77642 -491.61551 0.00000 -267.99197 0.00000 DYNA PRESS> 0.00000 -552.43375 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 -412.62540 234.02594 -646.65134 283.43492 DYNA PROP> 22.19242 -410.64326 241.67220 1.98213 37.80094 DYNA INTERN> 90.12927 112.31909 0.00000 27.37405 35.55373 DYNA EXTERN> -158.48348 -488.22489 0.00000 -265.31911 0.00000 DYNA PRESS> 0.00000 -25.20062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62540 234.02594 -646.65134 283.43492 DYNA PROP> 22.19242 -411.57367 241.67220 1.05172 37.80094 DYNA INTERN> 90.12927 112.31909 0.00000 27.37405 35.55373 DYNA EXTERN> -158.48348 -488.22489 0.00000 -265.31911 0.00000 DYNA PRESS> 0.00000 -25.20062 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 -413.32258 259.18040 -672.50298 313.90015 DYNA PROP> 20.94028 -410.63564 266.21107 2.68694 96.94234 DYNA INTERN> 78.12761 101.75089 0.00000 34.00659 32.39170 DYNA EXTERN> -158.82601 -494.04605 0.00000 -265.90772 0.00000 DYNA PRESS> 0.00000 -64.62822 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 -413.88251 253.71122 -667.59374 307.27628 DYNA PROP> 20.53332 -410.88795 260.42792 2.99456 244.43987 DYNA INTERN> 80.02946 108.32353 0.00000 29.34571 32.68795 DYNA EXTERN> -154.72025 -490.72062 0.00000 -272.53951 0.00000 DYNA PRESS> 0.00000 -162.95992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.28245 244.10168 -657.38413 295.63791 AVER PROP> 21.66095 -410.85249 251.39130 2.42996 259.75735 AVER INTERN> 83.52040 108.14355 0.00000 32.91097 34.45996 AVER EXTERN> -161.06768 -487.80446 0.00000 -267.54687 0.00000 AVER PRESS> 0.00000 -173.17157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1216.00000 0.38738 8.29491 8.52985 10.04619 FLUC PROP> 0.66228 0.12670 8.07936 0.40497 287.20395 FLUC INTERN> 6.30507 6.86874 0.00000 3.61658 4.04983 FLUC EXTERN> 6.34450 7.24410 0.00000 2.05901 0.00000 FLUC PRESS> 0.00000 191.46930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.20523670E-04 3.20523670E-04 E AT STEP 0 : -411.01291 -411.01291 CORR. COEFFICIENT : 0.73027878 0.73027878 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.88251 253.71122 -667.59374 307.27628 DYNA PROP> 20.53332 -413.47248 260.42792 0.41003 244.43987 DYNA INTERN> 80.02946 108.32353 0.00000 29.34571 32.68795 DYNA EXTERN> -154.72025 -490.72062 0.00000 -272.53951 0.00000 DYNA PRESS> 0.00000 -162.95992 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 -413.18682 236.45806 -649.64487 286.38052 DYNA PROP> 21.97940 -410.96375 244.06952 2.22306 340.12825 DYNA INTERN> 82.69449 109.65195 0.00000 33.46801 29.36294 DYNA EXTERN> -146.76350 -485.92671 0.00000 -272.13204 0.00000 DYNA PRESS> 0.00000 -226.75216 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 -413.84187 247.63684 -661.47871 299.91944 DYNA PROP> 21.21038 -410.86289 254.35743 2.97898 184.16254 DYNA INTERN> 80.25671 106.46410 0.00000 34.15892 30.29102 DYNA EXTERN> -161.89547 -477.10075 0.00000 -273.65324 0.00000 DYNA PRESS> 0.00000 -122.77503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.84187 247.63684 -661.47871 299.91944 DYNA PROP> 21.21038 -410.04372 254.35743 3.79815 184.16254 DYNA INTERN> 80.25671 106.46410 0.00000 34.15892 30.29102 DYNA EXTERN> -161.89547 -477.10075 0.00000 -273.65324 0.00000 DYNA PRESS> 0.00000 -122.77503 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 -413.72219 242.81310 -656.53529 294.07728 DYNA PROP> 21.67377 -410.96297 249.76210 2.75922 644.30653 DYNA INTERN> 87.41761 89.98055 0.00000 29.63023 39.60801 DYNA EXTERN> -151.90418 -480.67953 0.00000 -270.58798 0.00000 DYNA PRESS> 0.00000 -429.53769 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 -413.71810 247.87311 -661.59121 300.20559 DYNA PROP> 20.99289 -411.01630 254.77111 2.70180 269.28145 DYNA INTERN> 80.12393 109.55667 0.00000 32.51387 26.40529 DYNA EXTERN> -164.13299 -474.23806 0.00000 -271.81993 0.00000 DYNA PRESS> 0.00000 -179.52097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03643 OLD TEMPERATURE - 300.2056 NEW TEMPERATURE - 322.4800 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4625478 VELOCITY : -4.55937071E-15 3.56435213E-15 1.76944520E-03 ANGULAR MOMENTUM : -171.42203 -366.98360 -1.03444696E-10 KINETIC ENERGY : 5.50601062E-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> 608400 1216.80000 -395.47508 266.11613 -661.59121 322.30019 DYNA PROP> 20.99289 -393.17514 273.01844 2.29993 271.38786 DYNA INTERN> 80.12393 109.55667 0.00000 32.51387 26.40529 DYNA EXTERN> -164.13299 -474.23806 0.00000 -271.81993 0.00000 DYNA PRESS> 0.00000 -180.92524 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 -394.16913 243.98457 -638.15370 295.49608 DYNA PROP> 23.07550 -392.22942 251.95052 1.93971 -203.55151 DYNA INTERN> 93.00791 111.34454 0.00000 29.21366 33.98210 DYNA EXTERN> -154.47313 -484.00916 0.00000 -267.21960 0.00000 DYNA PRESS> 0.00000 135.70101 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 -394.37654 229.02945 -623.40599 277.38355 DYNA PROP> 22.85065 -392.40700 236.86712 1.96954 313.19585 DYNA INTERN> 92.26407 128.22411 0.00000 31.09792 35.62205 DYNA EXTERN> -164.42088 -474.82138 0.00000 -271.37187 0.00000 DYNA PRESS> 0.00000 -208.79724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99291 OLD TEMPERATURE - 277.3835 NEW TEMPERATURE - 273.4658 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4710551 VELOCITY : 8.41292912E-16 4.98437325E-15 -2.28054835E-03 ANGULAR MOMENTUM : 40.595687 41.775158 5.43643339E-11 KINETIC ENERGY : 9.14621438E-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> 608600 1217.20000 -397.62327 225.78272 -623.40599 273.45135 DYNA PROP> 22.85065 -395.01065 233.61973 2.61262 312.83424 DYNA INTERN> 92.26407 128.22411 0.00000 31.09792 35.62205 DYNA EXTERN> -164.42088 -474.82138 0.00000 -271.37187 0.00000 DYNA PRESS> 0.00000 -208.55616 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 -398.26677 262.27870 -660.54547 317.65258 DYNA PROP> 21.19779 -395.39204 269.29703 2.87473 453.16891 DYNA INTERN> 80.83105 116.39614 0.00000 33.70162 30.86947 DYNA EXTERN> -164.15452 -491.43636 0.00000 -266.75286 0.00000 DYNA PRESS> 0.00000 -302.11260 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 -398.15542 254.27380 -652.42922 307.95763 DYNA PROP> 21.03484 -395.26482 261.14883 2.89060 28.70362 DYNA INTERN> 76.75584 115.69940 0.00000 35.82169 31.04540 DYNA EXTERN> -148.45774 -499.01666 0.00000 -264.27716 0.00000 DYNA PRESS> 0.00000 -19.13574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98942 OLD TEMPERATURE - 307.9576 NEW TEMPERATURE - 301.4784 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4842421 VELOCITY : 1.81440479E-16 2.50115133E-15 -2.81803236E-03 ANGULAR MOMENTUM : -6.3745298 28.742913 1.43880664E-11 KINETIC ENERGY : 1.39654444E-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> 608800 1217.60000 -403.52001 248.90922 -652.42922 301.46045 DYNA PROP> 21.03484 -401.22847 255.78273 2.29154 28.00225 DYNA INTERN> 76.75584 115.69940 0.00000 35.82169 31.04540 DYNA EXTERN> -148.45774 -499.01666 0.00000 -264.27716 0.00000 DYNA PRESS> 0.00000 -18.66817 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 -403.47324 250.38867 -653.86191 303.25225 DYNA PROP> 20.65357 -400.85014 257.34274 2.62310 375.37618 DYNA INTERN> 79.19843 110.92978 0.00000 29.45163 33.97658 DYNA EXTERN> -153.51438 -486.46104 0.00000 -267.44290 0.00000 DYNA PRESS> 0.00000 -250.25078 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 -403.56225 255.16934 -658.73159 309.04224 DYNA PROP> 21.58861 -401.00401 262.37850 2.55824 227.17525 DYNA INTERN> 80.74942 111.32169 0.00000 27.07698 31.77548 DYNA EXTERN> -152.66730 -487.36800 0.00000 -269.61986 0.00000 DYNA PRESS> 0.00000 -151.45017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.55305 245.67676 -650.22981 297.54554 AVER PROP> 21.71041 -402.11227 252.99808 2.44078 235.92688 AVER INTERN> 84.49398 109.80593 0.00000 33.30615 33.76921 AVER EXTERN> -159.12503 -482.89432 0.00000 -269.58573 0.00000 AVER PRESS> 0.00000 -157.28458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1218.00000 7.72100 10.05052 9.78641 12.17244 FLUC PROP> 0.65510 7.73119 9.86771 0.41491 271.59191 FLUC INTERN> 6.07536 7.09676 0.00000 3.58568 4.22195 FLUC EXTERN> 6.73835 6.89808 0.00000 3.12433 0.00000 FLUC PRESS> 0.00000 181.06128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70840327E-02 1.70840327E-02 E AT STEP 0 : -410.66283 -410.66283 CORR. COEFFICIENT : 0.63790097 0.63790097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56225 255.16934 -658.73159 309.04224 DYNA PROP> 21.58861 -400.89468 262.37850 2.66757 227.17525 DYNA INTERN> 80.74942 111.32169 0.00000 27.07698 31.77548 DYNA EXTERN> -152.66730 -487.36800 0.00000 -269.61986 0.00000 DYNA PRESS> 0.00000 -151.45017 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 -404.35990 256.38795 -660.74785 310.51813 DYNA PROP> 20.30240 -400.92970 263.00200 3.43021 413.96567 DYNA INTERN> 72.76133 96.03318 0.00000 38.25175 38.49096 DYNA EXTERN> -155.93558 -479.26414 0.00000 -271.08535 0.00000 DYNA PRESS> 0.00000 -275.97712 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 -403.04734 235.81380 -638.86114 285.60024 DYNA PROP> 22.29641 -401.09995 243.57855 1.94739 442.03636 DYNA INTERN> 90.69776 104.63773 0.00000 39.57468 37.61371 DYNA EXTERN> -160.57095 -481.14242 0.00000 -269.67165 0.00000 DYNA PRESS> 0.00000 -294.69091 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> 609200 1218.40000 -403.04734 235.81380 -638.86114 285.60024 DYNA PROP> 22.29641 -402.52895 243.57855 0.51839 442.03636 DYNA INTERN> 90.69776 104.63773 0.00000 39.57468 37.61371 DYNA EXTERN> -160.57095 -481.14242 0.00000 -269.67165 0.00000 DYNA PRESS> 0.00000 -294.69091 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 -403.37768 242.24188 -645.61956 293.38546 DYNA PROP> 22.55492 -401.12899 249.94753 2.24869 396.36822 DYNA INTERN> 94.71645 101.17445 0.00000 36.72066 30.58389 DYNA EXTERN> -158.04466 -479.58409 0.00000 -271.18627 0.00000 DYNA PRESS> 0.00000 -264.24548 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 -402.16931 210.49413 -612.66344 254.93493 DYNA PROP> 24.29595 -401.32795 219.23088 0.84136 396.74367 DYNA INTERN> 107.02101 119.03726 0.00000 30.44315 35.56016 DYNA EXTERN> -158.38433 -476.61971 0.00000 -269.72100 0.00000 DYNA PRESS> 0.00000 -264.49578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.16931 210.49413 -612.66344 254.93493 DYNA PROP> 24.29595 -399.32971 219.23088 2.83960 396.74367 DYNA INTERN> 107.02101 119.03726 0.00000 30.44315 35.56016 DYNA EXTERN> -158.38433 -476.61971 0.00000 -269.72100 0.00000 DYNA PRESS> 0.00000 -264.49578 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 -404.19798 255.22333 -659.42132 309.10764 DYNA PROP> 21.17527 -401.10333 262.02749 3.09466 -343.34655 DYNA INTERN> 78.25369 94.52109 0.00000 31.47026 41.56349 DYNA EXTERN> -153.35126 -485.46143 0.00000 -266.41716 0.00000 DYNA PRESS> 0.00000 228.89770 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 -402.91298 244.28899 -647.20197 295.86476 DYNA PROP> 22.39452 -401.08711 252.07442 1.82587 196.96596 DYNA INTERN> 80.64849 106.57080 0.00000 30.42979 36.67711 DYNA EXTERN> -153.75090 -482.78026 0.00000 -264.99700 0.00000 DYNA PRESS> 0.00000 -131.31064 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> 609600 1219.20000 -402.91298 244.28899 -647.20197 295.86476 DYNA PROP> 22.39452 -400.83514 252.07442 2.07784 196.96596 DYNA INTERN> 80.64849 106.57080 0.00000 30.42979 36.67711 DYNA EXTERN> -153.75090 -482.78026 0.00000 -264.99700 0.00000 DYNA PRESS> 0.00000 -131.31064 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 -403.64680 240.88034 -644.52714 291.73646 DYNA PROP> 20.95035 -401.13573 248.11732 2.51107 771.78822 DYNA INTERN> 78.87980 116.42891 0.00000 38.23853 32.20971 DYNA EXTERN> -154.96832 -484.70208 0.00000 -270.61369 0.00000 DYNA PRESS> 0.00000 -514.52548 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 -402.93701 228.80980 -631.74681 277.11752 DYNA PROP> 22.44456 -401.28285 236.71504 1.65415 141.31923 DYNA INTERN> 95.19757 119.65272 0.00000 32.65193 32.27994 DYNA EXTERN> -157.43959 -483.18733 0.00000 -270.90204 0.00000 DYNA PRESS> 0.00000 -94.21282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.93701 228.80980 -631.74681 277.11752 DYNA PROP> 22.44456 -400.21274 236.71504 2.72426 141.31923 DYNA INTERN> 95.19757 119.65272 0.00000 32.65193 32.27994 DYNA EXTERN> -157.43959 -483.18733 0.00000 -270.90204 0.00000 DYNA PRESS> 0.00000 -94.21282 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 -403.91788 251.47791 -655.39579 304.57146 DYNA PROP> 21.47597 -401.26448 258.57067 2.65339 91.04088 DYNA INTERN> 78.76475 109.62353 0.00000 41.09278 34.73952 DYNA EXTERN> -158.30407 -490.15230 0.00000 -271.16000 0.00000 DYNA PRESS> 0.00000 -60.69392 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 -403.73604 252.06174 -655.79778 305.27855 DYNA PROP> 21.66676 -401.14154 259.14189 2.59450 -211.61178 DYNA INTERN> 78.68807 110.42908 0.00000 32.90426 32.25997 DYNA EXTERN> -171.04585 -470.68443 0.00000 -268.34887 0.00000 DYNA PRESS> 0.00000 141.07452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.56276 245.18060 -648.74335 296.94462 AVER PROP> 21.63914 -401.12551 252.49080 2.43725 256.87630 AVER INTERN> 83.23339 108.16903 0.00000 34.45065 34.35522 AVER EXTERN> -158.14496 -481.45432 0.00000 -269.35236 0.00000 AVER PRESS> 0.00000 -171.25086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1220.00000 0.50417 9.12255 9.49205 11.04856 FLUC PROP> 0.83344 0.12036 8.77959 0.54129 243.29630 FLUC INTERN> 7.18361 7.45081 0.00000 3.87047 4.23977 FLUC EXTERN> 5.90961 5.18648 0.00000 2.17162 0.00000 FLUC PRESS> 0.00000 162.19753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.28490830E-04 -2.28490830E-04 E AT STEP 0 : -401.01115 -401.01115 CORR. COEFFICIENT : -0.54802326 -0.54802326 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.73604 252.06174 -655.79778 305.27855 DYNA PROP> 21.66676 -399.87644 259.14189 3.85960 -211.61178 DYNA INTERN> 78.68807 110.42908 0.00000 32.90426 32.25997 DYNA EXTERN> -171.04585 -470.68443 0.00000 -268.34887 0.00000 DYNA PRESS> 0.00000 141.07452 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 -403.60085 245.23276 -648.83360 297.00779 DYNA PROP> 21.36731 -401.08717 252.17530 2.51367 426.94706 DYNA INTERN> 85.93497 93.65166 0.00000 35.99527 44.24962 DYNA EXTERN> -159.26824 -482.76470 0.00000 -266.63218 0.00000 DYNA PRESS> 0.00000 -284.63137 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 -403.88353 263.23006 -667.11359 318.80480 DYNA PROP> 20.73575 -401.04166 270.08574 2.84187 572.88189 DYNA INTERN> 77.65952 105.90702 0.00000 34.45597 31.48591 DYNA EXTERN> -163.00718 -484.65224 0.00000 -268.96258 0.00000 DYNA PRESS> 0.00000 -381.92126 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> 610200 1220.40000 -403.88353 263.23006 -667.11359 318.80480 DYNA PROP> 20.73575 -399.28635 270.08574 4.59718 572.88189 DYNA INTERN> 77.65952 105.90702 0.00000 34.45597 31.48591 DYNA EXTERN> -163.00718 -484.65224 0.00000 -268.96258 0.00000 DYNA PRESS> 0.00000 -381.92126 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 -403.52449 252.53395 -656.05844 305.85046 DYNA PROP> 20.86620 -401.09646 259.65004 2.42803 693.95858 DYNA INTERN> 74.09792 116.47025 0.00000 35.17467 31.46821 DYNA EXTERN> -161.71650 -476.26182 0.00000 -275.29117 0.00000 DYNA PRESS> 0.00000 -462.63905 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 -403.88787 251.08577 -654.97364 304.09652 DYNA PROP> 20.78882 -401.12158 258.02221 2.76629 -184.52218 DYNA INTERN> 67.49987 110.11160 0.00000 34.60622 40.14558 DYNA EXTERN> -154.11418 -479.90854 0.00000 -273.31419 0.00000 DYNA PRESS> 0.00000 123.01478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.88787 251.08577 -654.97364 304.09652 DYNA PROP> 20.78882 -402.00923 258.02221 1.87864 -184.52218 DYNA INTERN> 67.49987 110.11160 0.00000 34.60622 40.14558 DYNA EXTERN> -154.11418 -479.90854 0.00000 -273.31419 0.00000 DYNA PRESS> 0.00000 123.01478 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 -403.88817 254.49747 -658.38564 308.22853 DYNA PROP> 21.77564 -400.90467 261.43741 2.98350 -325.59097 DYNA INTERN> 80.56364 96.38356 0.00000 37.52070 41.83004 DYNA EXTERN> -152.69090 -491.00744 0.00000 -270.98523 0.00000 DYNA PRESS> 0.00000 217.06065 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 -403.41248 247.28987 -650.70235 299.49921 DYNA PROP> 22.01582 -400.84321 254.63387 2.56928 -6.00451 DYNA INTERN> 89.65971 97.52246 0.00000 37.21007 32.78475 DYNA EXTERN> -162.32539 -477.38198 0.00000 -268.17197 0.00000 DYNA PRESS> 0.00000 4.00301 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.41248 247.28987 -650.70235 299.49921 DYNA PROP> 22.01582 -401.96795 254.63387 1.44454 -6.00451 DYNA INTERN> 89.65971 97.52246 0.00000 37.21007 32.78475 DYNA EXTERN> -162.32539 -477.38198 0.00000 -268.17197 0.00000 DYNA PRESS> 0.00000 4.00301 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 -402.92379 243.58742 -646.51121 295.01508 DYNA PROP> 21.71784 -400.93947 251.26731 1.98432 707.89373 DYNA INTERN> 74.14251 122.79659 0.00000 31.01644 37.61429 DYNA EXTERN> -154.72302 -489.44443 0.00000 -267.91359 0.00000 DYNA PRESS> 0.00000 -471.92916 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 -403.75698 250.19675 -653.95373 303.01981 DYNA PROP> 20.40381 -400.75426 256.71013 3.00271 61.96323 DYNA INTERN> 67.34972 123.56660 0.00000 32.33795 34.14203 DYNA EXTERN> -158.58604 -488.60024 0.00000 -264.16374 0.00000 DYNA PRESS> 0.00000 -41.30882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.75698 250.19675 -653.95373 303.01981 DYNA PROP> 20.40381 -400.38437 256.71013 3.37260 61.96323 DYNA INTERN> 67.34972 123.56660 0.00000 32.33795 34.14203 DYNA EXTERN> -158.58604 -488.60024 0.00000 -264.16374 0.00000 DYNA PRESS> 0.00000 -41.30882 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 -403.42976 245.41071 -648.84047 297.22331 DYNA PROP> 20.47114 -400.73517 252.17230 2.69459 44.72698 DYNA INTERN> 75.72407 103.24564 0.00000 41.66656 39.57378 DYNA EXTERN> -163.62302 -479.08507 0.00000 -266.34244 0.00000 DYNA PRESS> 0.00000 -29.81799 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 -403.05904 248.03576 -651.09480 300.40258 DYNA PROP> 21.79705 -400.88785 255.33175 2.17119 646.49537 DYNA INTERN> 95.61824 110.68938 0.00000 32.88838 28.98362 DYNA EXTERN> -167.59495 -483.22347 0.00000 -268.45601 0.00000 DYNA PRESS> 0.00000 -430.99692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.36844 246.43425 -649.80269 298.46295 AVER PROP> 21.50241 -400.96015 253.66109 2.40828 267.98823 AVER INTERN> 82.52550 107.05447 0.00000 35.71930 35.16624 AVER EXTERN> -160.13182 -481.30388 0.00000 -268.83248 0.00000 AVER PRESS> 0.00000 -178.65882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1222.00000 0.37872 7.81949 8.04115 9.47039 FLUC PROP> 0.60918 0.13489 7.61889 0.38223 297.88754 FLUC INTERN> 6.13256 7.19822 0.00000 3.38975 3.98943 FLUC EXTERN> 6.22760 6.40014 0.00000 3.41760 0.00000 FLUC PRESS> 0.00000 198.59169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.04494771E-04 4.04494771E-04 E AT STEP 0 : -401.16260 -401.16260 CORR. COEFFICIENT : 0.86565463 0.86565463 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.05904 248.03576 -651.09480 300.40258 DYNA PROP> 21.79705 -400.22499 255.33175 2.83405 646.49537 DYNA INTERN> 95.61824 110.68938 0.00000 32.88838 28.98362 DYNA EXTERN> -167.59495 -483.22347 0.00000 -268.45601 0.00000 DYNA PRESS> 0.00000 -430.99692 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 -403.72801 251.94238 -655.67040 305.13399 DYNA PROP> 20.29936 -400.87753 258.46285 2.85048 461.15488 DYNA INTERN> 77.13582 106.21712 0.00000 40.55593 36.48520 DYNA EXTERN> -158.30318 -488.82332 0.00000 -268.93796 0.00000 DYNA PRESS> 0.00000 -307.43659 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 -403.09098 243.23800 -646.32898 294.59188 DYNA PROP> 21.07293 -401.02394 250.40078 2.06704 2.17518 DYNA INTERN> 80.18685 115.61465 0.00000 41.95323 34.92682 DYNA EXTERN> -166.10254 -483.01527 0.00000 -269.89271 0.00000 DYNA PRESS> 0.00000 -1.45012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.09098 243.23800 -646.32898 294.59188 DYNA PROP> 21.07293 -401.95709 250.40078 1.13389 2.17518 DYNA INTERN> 80.18685 115.61465 0.00000 41.95323 34.92682 DYNA EXTERN> -166.10254 -483.01527 0.00000 -269.89271 0.00000 DYNA PRESS> 0.00000 -1.45012 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 -403.34080 242.05074 -645.39153 293.15396 DYNA PROP> 21.04784 -400.95937 248.76240 2.38142 341.12586 DYNA INTERN> 76.25575 114.91914 0.00000 36.53538 39.37956 DYNA EXTERN> -164.32749 -478.37671 0.00000 -269.77717 0.00000 DYNA PRESS> 0.00000 -227.41724 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 -403.24323 248.68167 -651.92491 301.18486 DYNA PROP> 20.72361 -400.95461 255.51416 2.28862 298.63989 DYNA INTERN> 78.66765 103.33315 0.00000 38.35230 42.78892 DYNA EXTERN> -164.29695 -480.21716 0.00000 -270.55281 0.00000 DYNA PRESS> 0.00000 -199.09326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24323 248.68167 -651.92491 301.18486 DYNA PROP> 20.72361 -398.36257 255.51416 4.88066 298.63989 DYNA INTERN> 78.66765 103.33315 0.00000 38.35230 42.78892 DYNA EXTERN> -164.29695 -480.21716 0.00000 -270.55281 0.00000 DYNA PRESS> 0.00000 -199.09326 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 -402.72444 230.77887 -633.50331 279.50231 DYNA PROP> 21.31634 -401.14932 238.06702 1.57513 378.31200 DYNA INTERN> 82.47198 110.80544 0.00000 38.28719 37.89595 DYNA EXTERN> -153.98854 -478.91487 0.00000 -270.06046 0.00000 DYNA PRESS> 0.00000 -252.20800 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 -403.43750 250.90386 -654.34136 303.87621 DYNA PROP> 20.82392 -401.17076 257.86026 2.26674 354.78210 DYNA INTERN> 79.90133 118.50869 0.00000 26.27572 35.00208 DYNA EXTERN> -155.32947 -487.28284 0.00000 -271.41687 0.00000 DYNA PRESS> 0.00000 -236.52140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43750 250.90386 -654.34136 303.87621 DYNA PROP> 20.82392 -400.50267 257.86026 2.93483 354.78210 DYNA INTERN> 79.90133 118.50869 0.00000 26.27572 35.00208 DYNA EXTERN> -155.32947 -487.28284 0.00000 -271.41687 0.00000 DYNA PRESS> 0.00000 -236.52140 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 -403.51098 248.42065 -651.93162 300.86873 DYNA PROP> 20.07848 -401.10563 255.12449 2.40534 344.44740 DYNA INTERN> 70.67985 110.14450 0.00000 30.26633 43.25664 DYNA EXTERN> -151.27861 -482.58214 0.00000 -272.41820 0.00000 DYNA PRESS> 0.00000 -229.63160 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 -402.87105 236.85479 -639.72584 286.86102 DYNA PROP> 21.82974 -401.08869 244.18767 1.78235 196.05224 DYNA INTERN> 86.43503 100.44438 0.00000 45.43271 37.80776 DYNA EXTERN> -157.89090 -480.13810 0.00000 -271.81671 0.00000 DYNA PRESS> 0.00000 -130.70149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.87105 236.85479 -639.72584 286.86102 DYNA PROP> 21.82974 -401.65240 244.18767 1.21864 196.05224 DYNA INTERN> 86.43503 100.44438 0.00000 45.43271 37.80776 DYNA EXTERN> -157.89090 -480.13810 0.00000 -271.81671 0.00000 DYNA PRESS> 0.00000 -130.70149 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 -403.51850 243.19320 -646.71169 294.53762 DYNA PROP> 21.23693 -401.12533 250.00982 2.39317 192.72757 DYNA INTERN> 80.61829 115.54471 0.00000 25.48662 42.35848 DYNA EXTERN> -159.34139 -478.10912 0.00000 -273.26929 0.00000 DYNA PRESS> 0.00000 -128.48504 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 -403.15734 242.86674 -646.02409 294.14225 DYNA PROP> 21.51505 -400.97305 250.04644 2.18430 323.31238 DYNA INTERN> 80.62045 111.26218 0.00000 35.32557 39.74699 DYNA EXTERN> -150.92149 -489.58061 0.00000 -272.47718 0.00000 DYNA PRESS> 0.00000 -215.54158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.31697 245.80830 -649.12526 297.70484 AVER PROP> 21.00350 -401.01340 252.71877 2.30356 231.33605 AVER INTERN> 81.07397 109.02913 0.00000 34.08000 36.70225 AVER EXTERN> -158.00018 -481.67651 0.00000 -270.33392 0.00000 AVER PRESS> 0.00000 -154.22403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1224.00000 0.37428 8.92791 9.14548 10.81282 FLUC PROP> 0.64924 0.08251 8.70350 0.39838 244.96713 FLUC INTERN> 6.30188 6.98251 0.00000 4.47078 4.23379 FLUC EXTERN> 6.72486 5.62154 0.00000 2.06217 0.00000 FLUC PRESS> 0.00000 163.31142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74869677E-04 -1.74869677E-04 E AT STEP 0 : -400.92588 -400.92588 CORR. COEFFICIENT : -0.61180828 -0.61180828 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15734 242.86674 -646.02409 294.14225 DYNA PROP> 21.51505 -400.35980 250.04644 2.79755 323.31238 DYNA INTERN> 80.62045 111.26218 0.00000 35.32557 39.74699 DYNA EXTERN> -150.92149 -489.58061 0.00000 -272.47718 0.00000 DYNA PRESS> 0.00000 -215.54158 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 -403.09405 241.52696 -644.62101 292.51960 DYNA PROP> 22.17679 -401.23929 248.94139 1.85476 809.34082 DYNA INTERN> 89.14931 109.77147 0.00000 30.14573 44.97320 DYNA EXTERN> -162.80050 -478.28570 0.00000 -277.57452 0.00000 DYNA PRESS> 0.00000 -539.56055 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 -403.26930 244.76744 -648.03674 296.44423 DYNA PROP> 21.45795 -401.07220 251.86562 2.19710 333.78206 DYNA INTERN> 78.97761 114.20317 0.00000 29.00699 38.22234 DYNA EXTERN> -159.19904 -477.96168 0.00000 -271.28615 0.00000 DYNA PRESS> 0.00000 -222.52137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.26930 244.76744 -648.03674 296.44423 DYNA PROP> 21.45795 -399.77896 251.86562 3.49035 333.78206 DYNA INTERN> 78.97761 114.20317 0.00000 29.00699 38.22234 DYNA EXTERN> -159.19904 -477.96168 0.00000 -271.28615 0.00000 DYNA PRESS> 0.00000 -222.52137 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 -404.13360 261.87655 -666.01015 317.16553 DYNA PROP> 20.51956 -400.94698 268.36204 3.18662 855.68531 DYNA INTERN> 83.28167 98.17209 0.00000 34.85880 29.42550 DYNA EXTERN> -162.35168 -477.21275 0.00000 -272.18377 0.00000 DYNA PRESS> 0.00000 -570.45687 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 -402.88900 238.10391 -640.99291 288.37385 DYNA PROP> 21.71021 -401.04488 245.50349 1.84412 175.60979 DYNA INTERN> 85.83410 106.70770 0.00000 34.27891 34.58488 DYNA EXTERN> -152.22978 -478.88843 0.00000 -271.28029 0.00000 DYNA PRESS> 0.00000 -117.07319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88900 238.10391 -640.99291 288.37385 DYNA PROP> 21.71021 -399.47218 245.50349 3.41682 175.60979 DYNA INTERN> 85.83410 106.70770 0.00000 34.27891 34.58488 DYNA EXTERN> -152.22978 -478.88843 0.00000 -271.28029 0.00000 DYNA PRESS> 0.00000 -117.07319 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 -402.95603 248.67760 -651.63363 301.17993 DYNA PROP> 21.78208 -400.81152 255.89602 2.14451 416.95078 DYNA INTERN> 81.80704 106.93722 0.00000 31.10934 43.60649 DYNA EXTERN> -159.53470 -485.99087 0.00000 -269.56814 0.00000 DYNA PRESS> 0.00000 -277.96719 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 -403.77468 252.63617 -656.41084 305.97425 DYNA PROP> 20.87068 -400.82965 259.06466 2.94503 -125.49774 DYNA INTERN> 77.71294 107.41488 0.00000 32.08396 35.56234 DYNA EXTERN> -158.10058 -482.50430 0.00000 -268.58009 0.00000 DYNA PRESS> 0.00000 83.66516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77468 252.63617 -656.41084 305.97425 DYNA PROP> 20.87068 -400.03402 259.06466 3.74066 -125.49774 DYNA INTERN> 77.71294 107.41488 0.00000 32.08396 35.56234 DYNA EXTERN> -158.10058 -482.50430 0.00000 -268.58009 0.00000 DYNA PRESS> 0.00000 83.66516 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 -403.11813 245.86430 -648.98242 297.77266 DYNA PROP> 21.78798 -401.04106 253.16417 2.07707 309.73992 DYNA INTERN> 78.78408 102.23698 0.00000 30.99560 34.39783 DYNA EXTERN> -153.10345 -472.10059 0.00000 -270.19288 0.00000 DYNA PRESS> 0.00000 -206.49328 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 -403.87862 242.59459 -646.47320 293.81263 DYNA PROP> 20.63228 -401.09783 249.07624 2.78079 513.20176 DYNA INTERN> 80.69772 103.29083 0.00000 32.45349 38.97962 DYNA EXTERN> -156.87574 -469.45788 0.00000 -275.56126 0.00000 DYNA PRESS> 0.00000 -342.13451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.87862 242.59459 -646.47320 293.81263 DYNA PROP> 20.63228 -402.03522 249.07624 1.84340 513.20176 DYNA INTERN> 80.69772 103.29083 0.00000 32.45349 38.97962 DYNA EXTERN> -156.87574 -469.45788 0.00000 -275.56126 0.00000 DYNA PRESS> 0.00000 -342.13451 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 -402.93274 241.05988 -643.99262 291.95391 DYNA PROP> 22.44295 -401.12159 248.57947 1.81115 574.57526 DYNA INTERN> 104.99377 92.69527 0.00000 33.51367 34.20349 DYNA EXTERN> -154.51047 -484.12478 0.00000 -270.76357 0.00000 DYNA PRESS> 0.00000 -383.05017 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 -403.25787 237.28853 -640.54640 287.38633 DYNA PROP> 22.19184 -401.38175 244.92812 1.87612 18.51516 DYNA INTERN> 82.18468 109.87573 0.00000 37.24575 39.10243 DYNA EXTERN> -161.85819 -477.78172 0.00000 -269.31507 0.00000 DYNA PRESS> 0.00000 -12.34344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.37592 244.34346 -647.71938 295.93074 AVER PROP> 21.30164 -401.03504 251.36688 2.34088 282.80746 AVER INTERN> 82.44663 106.84487 0.00000 33.05260 36.94580 AVER EXTERN> -159.09656 -476.16378 0.00000 -271.74895 0.00000 AVER PRESS> 0.00000 -188.53831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1226.00000 0.36610 7.75319 7.97906 9.39010 FLUC PROP> 0.60134 0.11484 7.52668 0.38049 231.90422 FLUC INTERN> 6.53100 6.55625 0.00000 3.12493 4.36128 FLUC EXTERN> 6.83965 6.46359 0.00000 2.69023 0.00000 FLUC PRESS> 0.00000 154.60281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.64831442E-06 8.64831442E-06 E AT STEP 0 : -401.03937 -401.03937 CORR. COEFFICIENT : 2.17395411E-02 2.17395411E-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 -403.25787 237.28853 -640.54640 287.38633 DYNA PROP> 22.19184 -400.71916 244.92812 2.53871 18.51516 DYNA INTERN> 82.18468 109.87573 0.00000 37.24575 39.10243 DYNA EXTERN> -161.85819 -477.78172 0.00000 -269.31507 0.00000 DYNA PRESS> 0.00000 -12.34344 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 -402.90387 239.52867 -642.43254 290.09942 DYNA PROP> 22.70539 -401.16539 247.27515 1.73848 296.36048 DYNA INTERN> 89.87497 102.82504 0.00000 31.63301 41.06497 DYNA EXTERN> -163.78301 -472.26393 0.00000 -271.78359 0.00000 DYNA PRESS> 0.00000 -197.57365 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 -403.01139 228.74075 -631.75214 277.03389 DYNA PROP> 22.45059 -401.14634 236.38569 1.86505 140.72272 DYNA INTERN> 81.36123 108.61876 0.00000 41.32161 43.20451 DYNA EXTERN> -174.98825 -464.18226 0.00000 -267.08773 0.00000 DYNA PRESS> 0.00000 -93.81515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01139 228.74075 -631.75214 277.03389 DYNA PROP> 22.45059 -400.34408 236.38569 2.66731 140.72272 DYNA INTERN> 81.36123 108.61876 0.00000 41.32161 43.20451 DYNA EXTERN> -174.98825 -464.18226 0.00000 -267.08773 0.00000 DYNA PRESS> 0.00000 -93.81515 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 -403.30404 240.83207 -644.13610 291.67800 DYNA PROP> 21.68472 -401.09748 248.18890 2.20656 398.64687 DYNA INTERN> 85.04625 119.50059 0.00000 41.42943 30.18755 DYNA EXTERN> -160.46558 -490.09945 0.00000 -269.73490 0.00000 DYNA PRESS> 0.00000 -265.76458 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 -403.36201 254.54393 -657.90593 308.28479 DYNA PROP> 21.40755 -401.09838 261.80426 2.26363 10.67115 DYNA INTERN> 76.75466 119.56420 0.00000 40.69894 30.73536 DYNA EXTERN> -163.54571 -494.36023 0.00000 -267.75315 0.00000 DYNA PRESS> 0.00000 -7.11410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.36201 254.54393 -657.90593 308.28479 DYNA PROP> 21.40755 -402.33194 261.80426 1.03007 10.67115 DYNA INTERN> 76.75466 119.56420 0.00000 40.69894 30.73536 DYNA EXTERN> -163.54571 -494.36023 0.00000 -267.75315 0.00000 DYNA PRESS> 0.00000 -7.11410 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 -403.46681 254.94456 -658.41136 308.77001 DYNA PROP> 21.58539 -401.09656 262.24761 2.37025 440.85203 DYNA INTERN> 82.34729 110.79802 0.00000 31.64987 39.00110 DYNA EXTERN> -167.35069 -487.67440 0.00000 -267.18257 0.00000 DYNA PRESS> 0.00000 -293.90135 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 -403.63462 266.21094 -669.84556 322.41502 DYNA PROP> 20.32985 -400.98752 273.13961 2.64711 793.10049 DYNA INTERN> 76.32506 115.86456 0.00000 29.66255 32.65575 DYNA EXTERN> -171.66749 -485.94258 0.00000 -266.74342 0.00000 DYNA PRESS> 0.00000 -528.73366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98530 OLD TEMPERATURE - 322.4150 NEW TEMPERATURE - 313.0056 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2498009 VELOCITY : 5.81114588E-15 2.43189586E-14 3.27808482E-03 ANGULAR MOMENTUM : 139.71220 -482.26299 4.09425403E-12 KINETIC ENERGY : 1.88974490E-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> 613600 1227.20000 -411.64560 258.19997 -669.84556 312.71272 DYNA PROP> 20.32985 -409.33666 265.12677 2.30894 792.15926 DYNA INTERN> 76.32506 115.86456 0.00000 29.66255 32.65575 DYNA EXTERN> -171.66749 -485.94258 0.00000 -266.74342 0.00000 DYNA PRESS> 0.00000 -528.10617 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 -412.12050 251.56242 -663.68292 304.67381 DYNA PROP> 20.85527 -409.21478 258.21875 2.90572 350.02025 DYNA INTERN> 90.33514 92.42355 0.00000 25.90610 29.86225 DYNA EXTERN> -158.31604 -475.75819 0.00000 -268.13573 0.00000 DYNA PRESS> 0.00000 -233.34684 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 -411.73320 254.46300 -666.19619 308.18677 DYNA PROP> 21.23823 -409.26221 261.46440 2.47099 389.73218 DYNA INTERN> 77.14340 103.65453 0.00000 27.52467 35.23293 DYNA EXTERN> -152.66428 -488.46800 0.00000 -268.61944 0.00000 DYNA PRESS> 0.00000 -259.82146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.73320 254.46300 -666.19619 308.18677 DYNA PROP> 21.23823 -408.43026 261.46440 3.30293 389.73218 DYNA INTERN> 77.14340 103.65453 0.00000 27.52467 35.23293 DYNA EXTERN> -152.66428 -488.46800 0.00000 -268.61944 0.00000 DYNA PRESS> 0.00000 -259.82146 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 -411.77393 232.17369 -643.94763 281.19162 DYNA PROP> 21.46140 -409.15522 239.11048 2.61871 -364.65016 DYNA INTERN> 76.16256 108.28308 0.00000 31.04349 36.83268 DYNA EXTERN> -157.47144 -473.03084 0.00000 -265.76715 0.00000 DYNA PRESS> 0.00000 243.10010 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 -411.41553 232.06542 -643.48094 281.06048 DYNA PROP> 21.58449 -409.39740 239.42414 2.01812 613.23627 DYNA INTERN> 86.61294 110.08848 0.00000 32.47320 35.73266 DYNA EXTERN> -169.91093 -468.06569 0.00000 -270.41160 0.00000 DYNA PRESS> 0.00000 -408.82418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.74468 245.39552 -652.14020 297.20491 AVER PROP> 21.53335 -404.35996 252.54822 2.38472 238.27685 AVER INTERN> 82.89308 106.47026 0.00000 34.21210 35.00122 AVER EXTERN> -161.60342 -480.99103 0.00000 -268.12241 0.00000 AVER PRESS> 0.00000 -158.85123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1228.00000 3.99468 8.83368 9.12756 10.69871 FLUC PROP> 0.61393 3.99678 8.64432 0.39248 246.52434 FLUC INTERN> 6.07340 7.28623 0.00000 5.70241 4.07301 FLUC EXTERN> 7.12651 8.20150 0.00000 1.83702 0.00000 FLUC PRESS> 0.00000 164.34956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16954939E-02 -1.16954939E-02 E AT STEP 0 : -398.50636 -398.50636 CORR. COEFFICIENT : -0.84472866 -0.84472866 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.41553 232.06542 -643.48094 281.06048 DYNA PROP> 21.58449 -407.92472 239.42414 3.49081 613.23627 DYNA INTERN> 86.61294 110.08848 0.00000 32.47320 35.73266 DYNA EXTERN> -169.91093 -468.06569 0.00000 -270.41160 0.00000 DYNA PRESS> 0.00000 -408.82418 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 -412.10225 252.87372 -664.97597 306.26196 DYNA PROP> 21.35518 -409.49355 259.83118 2.60870 820.52297 DYNA INTERN> 87.94579 103.00760 0.00000 32.22679 34.63606 DYNA EXTERN> -176.32437 -473.56658 0.00000 -272.90126 0.00000 DYNA PRESS> 0.00000 -547.01532 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 -411.72261 240.25811 -651.98071 290.98286 DYNA PROP> 21.28485 -409.31524 247.47462 2.40737 165.93981 DYNA INTERN> 88.24040 94.93187 0.00000 37.11183 32.59914 DYNA EXTERN> -151.96303 -481.98316 0.00000 -270.91776 0.00000 DYNA PRESS> 0.00000 -110.62654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.72261 240.25811 -651.98071 290.98286 DYNA PROP> 21.28485 -409.07455 247.47462 2.64805 165.93981 DYNA INTERN> 88.24040 94.93187 0.00000 37.11183 32.59914 DYNA EXTERN> -151.96303 -481.98316 0.00000 -270.91776 0.00000 DYNA PRESS> 0.00000 -110.62654 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 -411.93576 236.07003 -648.00579 285.91057 DYNA PROP> 21.29741 -409.19658 242.94072 2.73918 115.62102 DYNA INTERN> 78.61476 110.61041 0.00000 32.54476 37.48461 DYNA EXTERN> -154.12229 -481.50339 0.00000 -271.63464 0.00000 DYNA PRESS> 0.00000 -77.08068 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 -411.30941 245.55590 -656.86531 297.39916 DYNA PROP> 21.21590 -409.04329 252.75197 2.26612 67.84537 DYNA INTERN> 75.60457 108.12785 0.00000 33.39900 33.18862 DYNA EXTERN> -157.75496 -482.21027 0.00000 -267.22012 0.00000 DYNA PRESS> 0.00000 -45.23025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.30941 245.55590 -656.86531 297.39916 DYNA PROP> 21.21590 -408.53350 252.75197 2.77591 67.84537 DYNA INTERN> 75.60457 108.12785 0.00000 33.39900 33.18862 DYNA EXTERN> -157.75496 -482.21027 0.00000 -267.22012 0.00000 DYNA PRESS> 0.00000 -45.23025 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 -411.18259 239.26710 -650.44969 289.78263 DYNA PROP> 21.74197 -409.04460 246.72220 2.13799 225.61155 DYNA INTERN> 77.36110 100.93267 0.00000 39.02474 42.95882 DYNA EXTERN> -164.99016 -477.53319 0.00000 -268.20367 0.00000 DYNA PRESS> 0.00000 -150.40770 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 -411.81737 247.70914 -659.52651 300.00701 DYNA PROP> 21.51961 -409.07860 254.76906 2.73877 593.69866 DYNA INTERN> 83.74148 104.15734 0.00000 24.83102 38.11279 DYNA EXTERN> -158.48141 -484.48425 0.00000 -267.40347 0.00000 DYNA PRESS> 0.00000 -395.79910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.81737 247.70914 -659.52651 300.00701 DYNA PROP> 21.51961 -409.17250 254.76906 2.64487 593.69866 DYNA INTERN> 83.74148 104.15734 0.00000 24.83102 38.11279 DYNA EXTERN> -158.48141 -484.48425 0.00000 -267.40347 0.00000 DYNA PRESS> 0.00000 -395.79910 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 -410.85912 227.61755 -638.47667 275.67356 DYNA PROP> 22.48360 -409.07796 235.45825 1.78116 -175.64516 DYNA INTERN> 83.66533 110.98996 0.00000 34.33759 34.92082 DYNA EXTERN> -148.17218 -491.69354 0.00000 -262.52465 0.00000 DYNA PRESS> 0.00000 117.09678 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 -410.99654 241.05182 -652.04836 291.94415 DYNA PROP> 21.71436 -409.12374 248.46736 1.87279 -395.02298 DYNA INTERN> 83.28330 95.44695 0.00000 37.42973 38.93039 DYNA EXTERN> -157.77179 -484.53717 0.00000 -264.82976 0.00000 DYNA PRESS> 0.00000 263.34866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99654 241.05182 -652.04836 291.94415 DYNA PROP> 21.71436 -409.88086 248.46736 1.11568 -395.02298 DYNA INTERN> 83.28330 95.44695 0.00000 37.42973 38.93039 DYNA EXTERN> -157.77179 -484.53717 0.00000 -264.82976 0.00000 DYNA PRESS> 0.00000 263.34866 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 -410.47370 221.57326 -632.04696 268.35315 DYNA PROP> 22.71053 -409.17738 229.59376 1.29632 456.21437 DYNA INTERN> 89.76244 112.55220 0.00000 32.11439 40.23254 DYNA EXTERN> -155.56902 -488.29553 0.00000 -262.84398 0.00000 DYNA PRESS> 0.00000 -304.14291 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 -411.97946 241.78008 -653.75954 292.82616 DYNA PROP> 20.90751 -409.19628 248.54270 2.78318 236.19142 DYNA INTERN> 74.85954 102.87583 0.00000 26.69573 37.22092 DYNA EXTERN> -157.14419 -470.81934 0.00000 -267.44804 0.00000 DYNA PRESS> 0.00000 -157.46095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.55074 240.96533 -652.51607 291.83939 AVER PROP> 21.42438 -409.16384 248.12563 2.38691 234.24017 AVER INTERN> 81.79387 105.58524 0.00000 33.19194 35.21595 AVER EXTERN> -157.66432 -482.76569 0.00000 -267.87306 0.00000 AVER PRESS> 0.00000 -156.16011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1230.00000 0.41005 8.70001 8.96410 10.53681 FLUC PROP> 0.63545 0.16328 8.45379 0.41429 287.12747 FLUC INTERN> 6.54384 6.48832 0.00000 4.32886 3.90018 FLUC EXTERN> 5.84336 6.22792 0.00000 3.07141 0.00000 FLUC PRESS> 0.00000 191.41831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.38183578E-04 3.38183578E-04 E AT STEP 0 : -409.33310 -409.33310 CORR. COEFFICIENT : 0.59791325 0.59791325 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.97946 241.78008 -653.75954 292.82616 DYNA PROP> 20.90751 -409.43222 248.54270 2.54723 236.19142 DYNA INTERN> 74.85954 102.87583 0.00000 26.69573 37.22092 DYNA EXTERN> -157.14419 -470.81934 0.00000 -267.44804 0.00000 DYNA PRESS> 0.00000 -157.46095 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 -412.13227 246.71528 -658.84754 298.80331 DYNA PROP> 20.70704 -409.24293 253.28421 2.88934 344.75271 DYNA INTERN> 76.79956 105.78655 0.00000 38.35112 34.63392 DYNA EXTERN> -167.84366 -473.67083 0.00000 -272.90420 0.00000 DYNA PRESS> 0.00000 -229.83514 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 -412.00770 246.49007 -658.49777 298.53056 DYNA PROP> 20.24693 -409.29515 253.23953 2.71255 653.91101 DYNA INTERN> 76.21567 103.81081 0.00000 38.68363 35.64837 DYNA EXTERN> -168.39565 -467.86218 0.00000 -276.59843 0.00000 DYNA PRESS> 0.00000 -435.94067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03446 OLD TEMPERATURE - 298.5306 NEW TEMPERATURE - 319.4595 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3567435 VELOCITY : -2.69793281E-16 -2.98542190E-14 -2.25367120E-03 ANGULAR MOMENTUM : -277.60539 262.72545 8.42535152E-11 KINETIC ENERGY : 8.93190139E-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> 615200 1230.40000 -394.85910 263.63867 -658.49777 319.29967 DYNA PROP> 20.24693 -392.60590 270.39201 2.25320 655.63277 DYNA INTERN> 76.21567 103.81081 0.00000 38.68363 35.64837 DYNA EXTERN> -168.39565 -467.86218 0.00000 -276.59843 0.00000 DYNA PRESS> 0.00000 -437.08851 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 -394.09546 251.82789 -645.92335 304.99533 DYNA PROP> 21.71169 -391.69347 259.38135 2.40199 393.99759 DYNA INTERN> 87.82770 107.36331 0.00000 31.24651 32.00749 DYNA EXTERN> -155.93782 -476.94365 0.00000 -271.48688 0.00000 DYNA PRESS> 0.00000 -262.66506 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 -393.71056 245.53477 -639.24533 297.37357 DYNA PROP> 22.66358 -391.69122 253.40476 2.01934 561.84737 DYNA INTERN> 92.48632 111.79028 0.00000 35.17512 34.05486 DYNA EXTERN> -164.94278 -479.20595 0.00000 -268.60318 0.00000 DYNA PRESS> 0.00000 -374.56491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99324 OLD TEMPERATURE - 297.3736 NEW TEMPERATURE - 293.3682 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3544631 VELOCITY : 1.64622197E-15 -6.07326866E-16 9.39074908E-04 ANGULAR MOMENTUM : -32.189144 11.527190 1.35926943E-11 KINETIC ENERGY : 1.55082674E-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> 615400 1230.80000 -397.02022 242.22511 -639.24533 293.36516 DYNA PROP> 22.66358 -394.40073 250.09386 2.61949 561.34677 DYNA INTERN> 92.48632 111.79028 0.00000 35.17512 34.05486 DYNA EXTERN> -164.94278 -479.20595 0.00000 -268.60318 0.00000 DYNA PRESS> 0.00000 -374.23118 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 -398.17997 248.51877 -646.69875 300.98757 DYNA PROP> 20.86593 -395.06805 255.24225 3.11193 638.49905 DYNA INTERN> 80.07146 111.85427 0.00000 28.38114 33.74460 DYNA EXTERN> -153.24817 -480.08082 0.00000 -267.42122 0.00000 DYNA PRESS> 0.00000 -425.66603 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 -397.10403 248.71474 -645.81877 301.22491 DYNA PROP> 21.86532 -395.07428 256.47768 2.02975 255.62137 DYNA INTERN> 91.19618 105.43347 0.00000 29.69284 31.18281 DYNA EXTERN> -161.60231 -476.47697 0.00000 -265.24479 0.00000 DYNA PRESS> 0.00000 -170.41424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.10403 248.71474 -645.81877 301.22491 DYNA PROP> 21.86532 -396.17441 256.47768 0.92962 255.62137 DYNA INTERN> 91.19618 105.43347 0.00000 29.69284 31.18281 DYNA EXTERN> -161.60231 -476.47697 0.00000 -265.24479 0.00000 DYNA PRESS> 0.00000 -170.41424 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 -398.03315 258.83965 -656.87280 313.48746 DYNA PROP> 21.21653 -394.90449 265.93723 3.12866 244.85033 DYNA INTERN> 78.05318 111.07582 0.00000 28.48413 36.51206 DYNA EXTERN> -158.24355 -488.70225 0.00000 -264.05219 0.00000 DYNA PRESS> 0.00000 -163.23356 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 -397.15827 251.43683 -648.59510 304.52170 DYNA PROP> 22.48340 -394.90910 259.31836 2.24917 85.75823 DYNA INTERN> 86.02568 121.67207 0.00000 31.16690 35.38987 DYNA EXTERN> -162.37617 -492.81548 0.00000 -267.65796 0.00000 DYNA PRESS> 0.00000 -57.17216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99232 OLD TEMPERATURE - 304.5217 NEW TEMPERATURE - 299.8607 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3460633 VELOCITY : -3.13764503E-15 2.78941063E-15 -2.54147728E-04 ANGULAR MOMENTUM : -57.283931 65.821231 1.48068292E-10 KINETIC ENERGY : 1.13588737E-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> 615800 1231.60000 -401.01359 247.58151 -648.59510 299.85242 DYNA PROP> 22.48340 -398.38897 255.46154 2.62462 85.21237 DYNA INTERN> 86.02568 121.67207 0.00000 31.16690 35.38987 DYNA EXTERN> -162.37617 -492.81548 0.00000 -267.65796 0.00000 DYNA PRESS> 0.00000 -56.80825 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 -400.91387 253.82585 -654.73972 307.41511 DYNA PROP> 22.17712 -399.03845 261.79247 1.87542 378.49317 DYNA INTERN> 80.12385 109.43655 0.00000 38.28466 36.84233 DYNA EXTERN> -165.97272 -481.77347 0.00000 -271.68094 0.00000 DYNA PRESS> 0.00000 -252.32878 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 -401.41620 238.70741 -640.12361 289.10478 DYNA PROP> 21.82992 -398.79807 246.16475 2.61813 384.70673 DYNA INTERN> 79.94819 109.92608 0.00000 41.14974 39.09829 DYNA EXTERN> -149.53436 -491.98171 0.00000 -268.72984 0.00000 DYNA PRESS> 0.00000 -256.47116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.42315 247.73985 -648.16301 300.04420 AVER PROP> 21.68332 -397.96952 255.10019 2.45363 268.71686 AVER INTERN> 83.31878 110.07606 0.00000 32.97700 35.33373 AVER EXTERN> -159.94599 -480.92393 0.00000 -268.99864 0.00000 AVER PRESS> 0.00000 -179.14457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1232.00000 6.05635 9.14463 9.06647 11.07530 FLUC PROP> 0.65936 6.09627 9.00682 0.43766 276.32203 FLUC INTERN> 6.32336 7.29939 0.00000 3.90334 3.80757 FLUC EXTERN> 6.82842 8.40056 0.00000 2.86308 0.00000 FLUC PRESS> 0.00000 184.21468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.41885828E-03 8.41885828E-03 E AT STEP 0 : -402.18316 -402.18316 CORR. COEFFICIENT : 0.39865577 0.39865577 VELOCITIES HAVE BEEN SCALED - 0.98092 OLD TEMPERATURE - 289.1048 NEW TEMPERATURE - 278.1781 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3469482 VELOCITY : -1.64413862E-15 -3.31542388E-15 4.92517147E-05 ANGULAR MOMENTUM : 0.45210390 11.317519 9.20867108E-11 KINETIC ENERGY : 4.26584940E-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> 616000 1232.00000 -410.43822 229.68539 -640.12361 278.17797 DYNA PROP> 21.82992 -407.95035 237.13909 2.48786 383.46543 DYNA INTERN> 79.94819 109.92608 0.00000 41.14974 39.09829 DYNA EXTERN> -149.53436 -491.98171 0.00000 -268.72984 0.00000 DYNA PRESS> 0.00000 -255.64362 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 -410.86187 262.01278 -672.87466 317.33052 DYNA PROP> 21.27360 -407.97874 269.03883 2.88313 46.56940 DYNA INTERN> 80.00570 96.65833 0.00000 32.13113 34.72788 DYNA EXTERN> -159.51992 -488.46137 0.00000 -268.41640 0.00000 DYNA PRESS> 0.00000 -31.04627 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 -410.69503 247.28990 -657.98493 299.49925 DYNA PROP> 21.82620 -408.05187 254.48835 2.64317 239.90853 DYNA INTERN> 78.05280 113.61021 0.00000 34.89775 39.49409 DYNA EXTERN> -166.13066 -489.90346 0.00000 -268.00565 0.00000 DYNA PRESS> 0.00000 -159.93902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.69503 247.28990 -657.98493 299.49925 DYNA PROP> 21.82620 -405.40393 254.48835 5.29110 239.90853 DYNA INTERN> 78.05280 113.61021 0.00000 34.89775 39.49409 DYNA EXTERN> -166.13066 -489.90346 0.00000 -268.00565 0.00000 DYNA PRESS> 0.00000 -159.93902 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 -410.07156 239.09722 -649.16877 289.57688 DYNA PROP> 21.97966 -407.98762 246.66472 2.08394 -24.75166 DYNA INTERN> 80.33593 108.73044 0.00000 35.74020 39.50004 DYNA EXTERN> -164.42566 -482.20285 0.00000 -266.84687 0.00000 DYNA PRESS> 0.00000 16.50110 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 -411.33671 249.08360 -660.42031 301.67165 DYNA PROP> 20.20099 -407.93615 255.39117 3.40056 453.84837 DYNA INTERN> 79.15037 107.71588 0.00000 35.12038 31.39602 DYNA EXTERN> -171.42935 -471.20852 0.00000 -271.16509 0.00000 DYNA PRESS> 0.00000 -302.56558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.33671 249.08360 -660.42031 301.67165 DYNA PROP> 20.20099 -407.79894 255.39117 3.53777 453.84837 DYNA INTERN> 79.15037 107.71588 0.00000 35.12038 31.39602 DYNA EXTERN> -171.42935 -471.20852 0.00000 -271.16509 0.00000 DYNA PRESS> 0.00000 -302.56558 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 -409.94886 253.39804 -663.34691 306.89698 DYNA PROP> 22.39201 -408.07247 260.82254 1.87640 -177.14266 DYNA INTERN> 86.21497 99.20584 0.00000 30.21963 30.48528 DYNA EXTERN> -161.77388 -482.48917 0.00000 -265.20957 0.00000 DYNA PRESS> 0.00000 118.09510 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 -410.56577 244.20405 -654.76982 295.76189 DYNA PROP> 20.85934 -407.96266 250.96894 2.60312 557.18850 DYNA INTERN> 83.07902 108.19791 0.00000 33.93544 39.07744 DYNA EXTERN> -157.19122 -494.94022 0.00000 -266.92819 0.00000 DYNA PRESS> 0.00000 -371.45900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.56577 244.20405 -654.76982 295.76189 DYNA PROP> 20.85934 -406.49769 250.96894 4.06809 557.18850 DYNA INTERN> 83.07902 108.19791 0.00000 33.93544 39.07744 DYNA EXTERN> -157.19122 -494.94022 0.00000 -266.92819 0.00000 DYNA PRESS> 0.00000 -371.45900 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 -411.56128 261.97493 -673.53621 317.28467 DYNA PROP> 20.08223 -407.89719 267.97939 3.66410 -555.97427 DYNA INTERN> 75.22691 95.64388 0.00000 32.26247 35.92375 DYNA EXTERN> -150.00731 -499.01933 0.00000 -263.56659 0.00000 DYNA PRESS> 0.00000 370.64951 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 -410.51187 247.89629 -658.40815 300.23366 DYNA PROP> 21.23782 -408.17251 254.88339 2.33935 189.64255 DYNA INTERN> 78.38577 100.62862 0.00000 43.48705 34.99926 DYNA EXTERN> -158.68191 -489.35146 0.00000 -267.87550 0.00000 DYNA PRESS> 0.00000 -126.42836 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> 616800 1233.60000 -410.51187 247.89629 -658.40815 300.23366 DYNA PROP> 21.23782 -410.94426 254.88339 -0.43239 189.64255 DYNA INTERN> 78.38577 100.62862 0.00000 43.48705 34.99926 DYNA EXTERN> -158.68191 -489.35146 0.00000 -267.87550 0.00000 DYNA PRESS> 0.00000 -126.42836 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 -411.05771 254.48160 -665.53931 308.20931 DYNA PROP> 21.10484 -408.12834 261.12881 2.92937 836.19824 DYNA INTERN> 84.16241 93.01298 0.00000 40.56424 32.92635 DYNA EXTERN> -162.70692 -480.71443 0.00000 -272.78393 0.00000 DYNA PRESS> 0.00000 -557.46550 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 -410.24522 240.27750 -650.52272 291.00635 DYNA PROP> 22.63960 -408.17747 247.66352 2.06775 559.71856 DYNA INTERN> 104.12415 92.56260 0.00000 31.83797 39.23570 DYNA EXTERN> -163.68568 -483.86809 0.00000 -270.72937 0.00000 DYNA PRESS> 0.00000 -373.14570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.45986 243.26962 -653.72948 294.63018 AVER PROP> 21.70970 -408.06073 250.47052 2.39913 246.27602 AVER INTERN> 84.25097 108.02161 0.00000 34.22542 34.15754 AVER EXTERN> -159.48054 -486.35711 0.00000 -268.54736 0.00000 AVER PRESS> 0.00000 -164.18401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1234.00000 0.45903 8.76326 9.06313 10.61342 FLUC PROP> 0.75864 0.08858 8.45731 0.49869 265.26033 FLUC INTERN> 6.62372 6.82761 0.00000 3.89402 3.97385 FLUC EXTERN> 6.72922 6.23711 0.00000 2.34171 0.00000 FLUC PRESS> 0.00000 176.84022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.40799783E-04 -1.40799783E-04 E AT STEP 0 : -407.99026 -407.99026 CORR. COEFFICIENT : -0.45887953 -0.45887953 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.24522 240.27750 -650.52272 291.00635 DYNA PROP> 22.63960 -409.16507 247.66352 1.08015 559.71856 DYNA INTERN> 104.12415 92.56260 0.00000 31.83797 39.23570 DYNA EXTERN> -163.68568 -483.86809 0.00000 -270.72937 0.00000 DYNA PRESS> 0.00000 -373.14570 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 -410.02212 243.14361 -653.16573 294.47757 DYNA PROP> 22.69875 -408.05436 250.70372 1.96776 80.64624 DYNA INTERN> 84.08680 113.69695 0.00000 29.19125 29.98453 DYNA EXTERN> -154.89008 -484.67797 0.00000 -270.55721 0.00000 DYNA PRESS> 0.00000 -53.76416 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 -410.00746 236.59802 -646.60547 286.55003 DYNA PROP> 22.16400 -408.08684 244.20631 1.92062 531.52113 DYNA INTERN> 93.11343 112.92770 0.00000 29.24418 31.47663 DYNA EXTERN> -168.59090 -475.37792 0.00000 -269.39859 0.00000 DYNA PRESS> 0.00000 -354.34742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00746 236.59802 -646.60547 286.55003 DYNA PROP> 22.16400 -406.65641 244.20631 3.35104 531.52113 DYNA INTERN> 93.11343 112.92770 0.00000 29.24418 31.47663 DYNA EXTERN> -168.59090 -475.37792 0.00000 -269.39859 0.00000 DYNA PRESS> 0.00000 -354.34742 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 -410.92622 264.07384 -675.00005 319.82671 DYNA PROP> 21.12339 -408.09494 270.74127 2.83127 462.45869 DYNA INTERN> 89.34260 104.76838 0.00000 24.79684 28.66184 DYNA EXTERN> -163.21291 -487.94013 0.00000 -271.41668 0.00000 DYNA PRESS> 0.00000 -308.30580 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 -410.03553 240.79948 -650.83501 291.63853 DYNA PROP> 22.82438 -408.10258 248.53779 1.93294 451.23316 DYNA INTERN> 94.12197 104.91836 0.00000 36.25224 31.68419 DYNA EXTERN> -161.46555 -488.26215 0.00000 -268.08407 0.00000 DYNA PRESS> 0.00000 -300.82211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.03553 240.79948 -650.83501 291.63853 DYNA PROP> 22.82438 -408.44934 248.53779 1.58619 451.23316 DYNA INTERN> 94.12197 104.91836 0.00000 36.25224 31.68419 DYNA EXTERN> -161.46555 -488.26215 0.00000 -268.08407 0.00000 DYNA PRESS> 0.00000 -300.82211 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 -410.62476 251.36305 -661.98780 304.43234 DYNA PROP> 20.65599 -407.84085 258.11198 2.78390 -5.34104 DYNA INTERN> 70.00002 111.50625 0.00000 35.69910 33.86270 DYNA EXTERN> -161.02695 -487.94589 0.00000 -264.08304 0.00000 DYNA PRESS> 0.00000 3.56070 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 -410.43162 237.89961 -648.33123 288.12643 DYNA PROP> 21.94392 -407.95024 244.89360 2.48138 350.27321 DYNA INTERN> 91.33047 105.34334 0.00000 32.38727 39.52373 DYNA EXTERN> -168.09206 -480.35438 0.00000 -268.46960 0.00000 DYNA PRESS> 0.00000 -233.51547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43162 237.89961 -648.33123 288.12643 DYNA PROP> 21.94392 -408.06364 244.89360 2.36798 350.27321 DYNA INTERN> 91.33047 105.34334 0.00000 32.38727 39.52373 DYNA EXTERN> -168.09206 -480.35438 0.00000 -268.46960 0.00000 DYNA PRESS> 0.00000 -233.51547 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 -410.12324 239.22210 -649.34534 289.72812 DYNA PROP> 21.51190 -407.90169 246.34634 2.22155 700.35132 DYNA INTERN> 90.55092 106.91059 0.00000 39.43793 29.28543 DYNA EXTERN> -159.62212 -487.21323 0.00000 -268.69486 0.00000 DYNA PRESS> 0.00000 -466.90088 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 -409.89192 238.25107 -648.14299 288.55209 DYNA PROP> 22.01610 -407.80790 245.55772 2.08402 210.23306 DYNA INTERN> 85.04720 104.78660 0.00000 39.62854 36.68000 DYNA EXTERN> -166.15450 -482.35431 0.00000 -265.77652 0.00000 DYNA PRESS> 0.00000 -140.15537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.89192 238.25107 -648.14299 288.55209 DYNA PROP> 22.01610 -407.11142 245.55772 2.78050 210.23306 DYNA INTERN> 85.04720 104.78660 0.00000 39.62854 36.68000 DYNA EXTERN> -166.15450 -482.35431 0.00000 -265.77652 0.00000 DYNA PRESS> 0.00000 -140.15537 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 -410.55949 242.55352 -653.11300 293.76289 DYNA PROP> 20.89974 -407.82328 249.19443 2.73620 324.16026 DYNA INTERN> 76.20259 116.34452 0.00000 36.67505 40.17103 DYNA EXTERN> -170.90628 -486.25998 0.00000 -265.33994 0.00000 DYNA PRESS> 0.00000 -216.10684 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 -408.85437 224.95497 -633.80933 272.44883 DYNA PROP> 22.75208 -407.86321 233.10752 0.99116 -341.54443 DYNA INTERN> 85.42601 111.96015 0.00000 31.89912 29.90421 DYNA EXTERN> -152.32636 -477.80909 0.00000 -262.86336 0.00000 DYNA PRESS> 0.00000 227.69629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.30050 241.86889 -652.16939 292.93372 AVER PROP> 21.63340 -407.93587 248.96356 2.36463 254.93687 AVER INTERN> 84.93394 107.33798 0.00000 34.04331 35.28661 AVER EXTERN> -162.59250 -483.76563 0.00000 -267.41311 0.00000 AVER PRESS> 0.00000 -169.95792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1236.00000 0.40716 8.30156 8.57967 10.05424 FLUC PROP> 0.66605 0.11830 8.08338 0.42076 276.75720 FLUC INTERN> 6.88418 6.51480 0.00000 4.59558 4.00938 FLUC EXTERN> 6.97732 5.98734 0.00000 2.61506 0.00000 FLUC PRESS> 0.00000 184.50480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.39668243E-04 3.39668243E-04 E AT STEP 0 : -408.10587 -408.10587 CORR. COEFFICIENT : 0.82883966 0.82883966 VELOCITIES HAVE BEEN SCALED - 1.04013 OLD TEMPERATURE - 272.4488 NEW TEMPERATURE - 294.7518 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3513975 VELOCITY : 1.56555230E-14 -1.04695702E-14 2.92166142E-03 ANGULAR MOMENTUM : 164.05652 26.714448 -1.99311678E-12 KINETIC ENERGY : 1.50114478E-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> 618000 1236.00000 -390.47680 243.33253 -633.80933 294.70638 DYNA PROP> 22.75208 -387.75647 251.48840 2.72033 -339.65939 DYNA INTERN> 85.42601 111.96015 0.00000 31.89912 29.90421 DYNA EXTERN> -152.32636 -477.80909 0.00000 -262.86336 0.00000 DYNA PRESS> 0.00000 226.43959 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 -392.13731 258.99020 -651.12751 313.66979 DYNA PROP> 21.25323 -388.95357 265.78841 3.18374 -124.12418 DYNA INTERN> 76.44784 100.06608 0.00000 42.93340 36.92694 DYNA EXTERN> -152.32453 -493.38310 0.00000 -261.79413 0.00000 DYNA PRESS> 0.00000 82.74945 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 -392.37527 259.14899 -651.52426 313.86210 DYNA PROP> 21.19153 -389.06456 265.88593 3.31071 350.13494 DYNA INTERN> 91.85398 106.49469 0.00000 29.10600 38.48465 DYNA EXTERN> -155.84249 -494.28021 0.00000 -267.34088 0.00000 DYNA PRESS> 0.00000 -233.42329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97586 OLD TEMPERATURE - 313.8621 NEW TEMPERATURE - 298.8901 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3443687 VELOCITY : 2.91267525E-15 2.65430881E-15 1.82816658E-03 ANGULAR MOMENTUM : 25.124172 -32.566875 -8.32734909E-11 KINETIC ENERGY : 5.87752305E-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> 618200 1236.40000 -404.74476 246.77950 -651.52426 298.88109 DYNA PROP> 21.19153 -402.50146 253.51417 2.24330 348.91738 DYNA INTERN> 91.85398 106.49469 0.00000 29.10600 38.48465 DYNA EXTERN> -155.84249 -494.28021 0.00000 -267.34088 0.00000 DYNA PRESS> 0.00000 -232.61158 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 -403.82790 248.15848 -651.98638 300.55120 DYNA PROP> 22.65498 -401.78188 255.78540 2.04602 -218.21385 DYNA INTERN> 84.38320 105.16746 0.00000 37.04076 41.79172 DYNA EXTERN> -160.53498 -492.89583 0.00000 -266.93869 0.00000 DYNA PRESS> 0.00000 145.47590 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 -403.47398 234.10171 -637.57569 283.52669 DYNA PROP> 23.04028 -401.90702 242.13711 1.56696 -40.46312 DYNA INTERN> 93.28434 113.32331 0.00000 31.97940 42.56999 DYNA EXTERN> -158.33124 -497.31232 0.00000 -263.08917 0.00000 DYNA PRESS> 0.00000 26.97541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99041 OLD TEMPERATURE - 283.5267 NEW TEMPERATURE - 278.1149 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3384051 VELOCITY : 6.20722350E-15 -5.29927413E-15 8.16461793E-04 ANGULAR MOMENTUM : 12.294229 -9.1220697 2.19696708E-11 KINETIC ENERGY : 1.17228860E-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> 618400 1236.80000 -407.94379 229.63190 -637.57569 278.11318 DYNA PROP> 23.04028 -405.26375 237.66679 2.68004 -40.86994 DYNA INTERN> 93.28434 113.32331 0.00000 31.97940 42.56999 DYNA EXTERN> -158.33124 -497.31232 0.00000 -263.08917 0.00000 DYNA PRESS> 0.00000 27.24663 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 -409.44183 250.09009 -659.53191 302.89063 DYNA PROP> 21.31106 -406.51911 256.94584 2.92272 1011.61162 DYNA INTERN> 91.64339 102.71185 0.00000 27.00340 33.50390 DYNA EXTERN> -165.26499 -478.72256 0.00000 -270.40689 0.00000 DYNA PRESS> 0.00000 -674.40775 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 -408.38603 239.31754 -647.70357 289.84371 DYNA PROP> 22.94007 -406.56995 247.03391 1.81609 688.57636 DYNA INTERN> 105.47330 105.27466 0.00000 26.15952 32.43320 DYNA EXTERN> -161.70083 -483.67789 0.00000 -271.66553 0.00000 DYNA PRESS> 0.00000 -459.05090 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> 618600 1237.20000 -408.38603 239.31754 -647.70357 289.84371 DYNA PROP> 22.94007 -405.08628 247.03391 3.29975 688.57636 DYNA INTERN> 105.47330 105.27466 0.00000 26.15952 32.43320 DYNA EXTERN> -161.70083 -483.67789 0.00000 -271.66553 0.00000 DYNA PRESS> 0.00000 -459.05090 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 -409.67630 259.19227 -668.86857 313.91452 DYNA PROP> 20.70255 -406.46682 265.69290 3.20948 372.45055 DYNA INTERN> 83.59185 107.61709 0.00000 30.90893 31.65754 DYNA EXTERN> -170.90940 -479.83029 0.00000 -271.90428 0.00000 DYNA PRESS> 0.00000 -248.30037 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 -409.31889 245.24091 -654.55980 297.01767 DYNA PROP> 20.68220 -406.43975 251.91027 2.87915 105.78068 DYNA INTERN> 82.08283 117.57322 0.00000 28.39061 42.12335 DYNA EXTERN> -172.92684 -482.52208 0.00000 -269.28089 0.00000 DYNA PRESS> 0.00000 -70.52046 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31889 245.24091 -654.55980 297.01767 DYNA PROP> 20.68220 -406.18183 251.91027 3.13707 105.78068 DYNA INTERN> 82.08283 117.57322 0.00000 28.39061 42.12335 DYNA EXTERN> -172.92684 -482.52208 0.00000 -269.28089 0.00000 DYNA PRESS> 0.00000 -70.52046 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 -408.97727 236.52198 -645.49925 286.45795 DYNA PROP> 21.34576 -406.32848 243.35377 2.64879 180.26896 DYNA INTERN> 86.09229 119.13518 0.00000 30.55977 29.91051 DYNA EXTERN> -155.00815 -490.40920 0.00000 -265.77965 0.00000 DYNA PRESS> 0.00000 -120.17931 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 -408.95520 249.90997 -658.86517 302.67248 DYNA PROP> 21.43021 -406.47825 256.90869 2.47695 164.95209 DYNA INTERN> 86.54813 103.43747 0.00000 35.33347 31.86267 DYNA EXTERN> -158.26076 -487.67326 0.00000 -270.11289 0.00000 DYNA PRESS> 0.00000 -109.96806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.46536 248.80081 -653.26618 301.32915 AVER PROP> 21.86729 -402.05242 256.03503 2.41295 254.05577 AVER INTERN> 87.18329 108.72935 0.00000 31.83282 35.04907 AVER EXTERN> -161.86667 -486.60482 0.00000 -267.58921 0.00000 AVER PRESS> 0.00000 -169.37052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1238.00000 6.73340 8.97630 9.69056 10.87143 FLUC PROP> 0.71485 6.74773 8.73002 0.47303 310.19443 FLUC INTERN> 7.01478 6.94961 0.00000 4.87138 4.43015 FLUC EXTERN> 7.21324 7.58550 0.00000 2.76922 0.00000 FLUC PRESS> 0.00000 206.79629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.89762714E-02 -1.89762714E-02 E AT STEP 0 : -392.55479 -392.55479 CORR. COEFFICIENT : -0.81182498 -0.81182498 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.95520 249.90997 -658.86517 302.67248 DYNA PROP> 21.43021 -404.72104 256.90869 4.23416 164.95209 DYNA INTERN> 86.54813 103.43747 0.00000 35.33347 31.86267 DYNA EXTERN> -158.26076 -487.67326 0.00000 -270.11289 0.00000 DYNA PRESS> 0.00000 -109.96806 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 -409.41124 246.32002 -655.73125 298.32460 DYNA PROP> 21.13424 -406.54734 252.96922 2.86390 771.52110 DYNA INTERN> 85.54606 98.36029 0.00000 49.63724 39.36399 DYNA EXTERN> -151.56887 -507.42788 0.00000 -269.64208 0.00000 DYNA PRESS> 0.00000 -514.34740 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 -408.96169 235.37687 -644.33857 285.07107 DYNA PROP> 21.76012 -406.66330 242.45371 2.29840 -490.12103 DYNA INTERN> 77.97999 118.74205 0.00000 37.03034 34.35254 DYNA EXTERN> -149.42422 -493.86708 0.00000 -269.15220 0.00000 DYNA PRESS> 0.00000 326.74736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.96169 235.37687 -644.33857 285.07107 DYNA PROP> 21.76012 -409.30104 242.45371 -0.33935 -490.12103 DYNA INTERN> 77.97999 118.74205 0.00000 37.03034 34.35254 DYNA EXTERN> -149.42422 -493.86708 0.00000 -269.15220 0.00000 DYNA PRESS> 0.00000 326.74736 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 -408.99564 238.95671 -647.95235 289.40670 DYNA PROP> 20.94507 -406.62615 245.92885 2.36949 -102.26961 DYNA INTERN> 76.31006 119.58606 0.00000 41.53160 29.27020 DYNA EXTERN> -166.52969 -476.81606 0.00000 -271.30452 0.00000 DYNA PRESS> 0.00000 68.17974 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 -409.07360 240.48220 -649.55580 291.25427 DYNA PROP> 21.36834 -406.53595 247.59879 2.53765 544.71748 DYNA INTERN> 90.09630 101.62649 0.00000 29.83246 31.06657 DYNA EXTERN> -140.93132 -492.43744 0.00000 -268.80886 0.00000 DYNA PRESS> 0.00000 -363.14499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07360 240.48220 -649.55580 291.25427 DYNA PROP> 21.36834 -407.33792 247.59879 1.73568 544.71748 DYNA INTERN> 90.09630 101.62649 0.00000 29.83246 31.06657 DYNA EXTERN> -140.93132 -492.43744 0.00000 -268.80886 0.00000 DYNA PRESS> 0.00000 -363.14499 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 -409.21751 243.60860 -652.82611 295.04073 DYNA PROP> 20.94479 -406.46360 250.58175 2.75391 126.03382 DYNA INTERN> 81.70535 112.44537 0.00000 36.00961 34.56099 DYNA EXTERN> -164.06019 -479.91463 0.00000 -273.57262 0.00000 DYNA PRESS> 0.00000 -84.02255 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 -409.10392 237.33831 -646.44222 287.44662 DYNA PROP> 21.85728 -406.71138 244.62424 2.39254 50.95849 DYNA INTERN> 89.29458 104.86422 0.00000 34.40801 39.71864 DYNA EXTERN> -142.76891 -501.71272 0.00000 -270.24604 0.00000 DYNA PRESS> 0.00000 -33.97232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.10392 237.33831 -646.44222 287.44662 DYNA PROP> 21.85728 -407.79432 244.62424 1.30959 50.95849 DYNA INTERN> 89.29458 104.86422 0.00000 34.40801 39.71864 DYNA EXTERN> -142.76891 -501.71272 0.00000 -270.24604 0.00000 DYNA PRESS> 0.00000 -33.97232 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 -409.21682 246.09788 -655.31471 298.05557 DYNA PROP> 21.84065 -406.62168 253.10044 2.59514 172.55853 DYNA INTERN> 83.67913 100.42111 0.00000 34.23389 35.96058 DYNA EXTERN> -152.84886 -485.59586 0.00000 -271.16470 0.00000 DYNA PRESS> 0.00000 -115.03902 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 -409.50747 254.30794 -663.81540 307.99898 DYNA PROP> 20.87872 -406.55578 260.95769 2.95169 741.31269 DYNA INTERN> 74.86467 111.36320 0.00000 30.73358 27.81768 DYNA EXTERN> -152.11604 -484.54361 0.00000 -271.93489 0.00000 DYNA PRESS> 0.00000 -494.20846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50747 254.30794 -663.81540 307.99898 DYNA PROP> 20.87872 -406.67614 260.95769 2.83133 741.31269 DYNA INTERN> 74.86467 111.36320 0.00000 30.73358 27.81768 DYNA EXTERN> -152.11604 -484.54361 0.00000 -271.93489 0.00000 DYNA PRESS> 0.00000 -494.20846 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 -409.38371 246.08626 -655.46997 298.04149 DYNA PROP> 20.90409 -406.45623 252.77291 2.92747 159.92660 DYNA INTERN> 74.56198 106.58018 0.00000 30.30026 40.83235 DYNA EXTERN> -164.78787 -468.84508 0.00000 -274.11178 0.00000 DYNA PRESS> 0.00000 -106.61773 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 -409.32108 247.93069 -657.25176 300.27532 DYNA PROP> 21.19495 -406.53366 254.73225 2.78741 269.67700 DYNA INTERN> 87.10024 99.35333 0.00000 31.07938 33.14924 DYNA EXTERN> -154.56071 -480.21440 0.00000 -273.15884 0.00000 DYNA PRESS> 0.00000 -179.78467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.96907 242.58905 -651.55812 293.80593 AVER PROP> 21.64292 -406.58386 249.74721 2.38521 252.08545 AVER INTERN> 84.59274 108.45124 0.00000 34.76294 33.69612 AVER EXTERN> -156.40754 -485.02623 0.00000 -271.62739 0.00000 AVER PRESS> 0.00000 -168.05696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1240.00000 0.39375 8.20189 8.46418 9.93352 FLUC PROP> 0.65171 0.08556 7.95743 0.42248 280.60612 FLUC INTERN> 6.81056 6.49444 0.00000 4.67523 3.71486 FLUC EXTERN> 7.29736 7.73926 0.00000 1.52168 0.00000 FLUC PRESS> 0.00000 187.07075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.62639332E-06 3.62639332E-06 E AT STEP 0 : -406.58568 -406.58568 CORR. COEFFICIENT : 1.22349121E-02 1.22349121E-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> 620000 1240.00000 -409.32108 247.93069 -657.25176 300.27532 DYNA PROP> 21.19495 -408.25179 254.73225 1.06929 269.67700 DYNA INTERN> 87.10024 99.35333 0.00000 31.07938 33.14924 DYNA EXTERN> -154.56071 -480.21440 0.00000 -273.15884 0.00000 DYNA PRESS> 0.00000 -179.78467 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 -408.42494 253.73820 -662.16314 307.30896 DYNA PROP> 21.94378 -406.52331 261.14768 1.90162 289.79464 DYNA INTERN> 81.13450 107.66227 0.00000 31.74069 35.24756 DYNA EXTERN> -156.62550 -488.20154 0.00000 -273.12112 0.00000 DYNA PRESS> 0.00000 -193.19643 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 -409.31825 252.35700 -661.67524 305.63614 DYNA PROP> 20.58425 -406.31416 258.87492 3.00409 445.94328 DYNA INTERN> 85.90619 94.87594 0.00000 34.62018 32.86995 DYNA EXTERN> -162.57583 -476.20692 0.00000 -271.16475 0.00000 DYNA PRESS> 0.00000 -297.29552 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> 620200 1240.40000 -409.31825 252.35700 -661.67524 305.63614 DYNA PROP> 20.58425 -404.83950 258.87492 4.47875 445.94328 DYNA INTERN> 85.90619 94.87594 0.00000 34.62018 32.86995 DYNA EXTERN> -162.57583 -476.20692 0.00000 -271.16475 0.00000 DYNA PRESS> 0.00000 -297.29552 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 -408.13128 228.51459 -636.64587 276.75999 DYNA PROP> 22.12115 -406.47366 236.07774 1.65761 327.43344 DYNA INTERN> 95.48649 96.59985 0.00000 39.81493 35.52879 DYNA EXTERN> -153.67216 -480.59572 0.00000 -269.80805 0.00000 DYNA PRESS> 0.00000 -218.28896 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 -408.87851 252.31982 -661.19833 305.59112 DYNA PROP> 20.87989 -406.19792 258.95370 2.68059 268.52050 DYNA INTERN> 67.85724 113.57570 0.00000 38.41917 39.09398 DYNA EXTERN> -165.53437 -487.67058 0.00000 -266.93946 0.00000 DYNA PRESS> 0.00000 -179.01367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.87851 252.31982 -661.19833 305.59112 DYNA PROP> 20.87989 -404.52564 258.95370 4.35287 268.52050 DYNA INTERN> 67.85724 113.57570 0.00000 38.41917 39.09398 DYNA EXTERN> -165.53437 -487.67058 0.00000 -266.93946 0.00000 DYNA PRESS> 0.00000 -179.01367 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 -408.73785 253.91831 -662.65616 307.52709 DYNA PROP> 20.78620 -406.27229 260.61577 2.46556 68.38828 DYNA INTERN> 65.45037 117.43451 0.00000 35.61237 34.57072 DYNA EXTERN> -149.94226 -496.53208 0.00000 -269.24980 0.00000 DYNA PRESS> 0.00000 -45.59219 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 -408.33575 227.17200 -635.50775 275.13394 DYNA PROP> 21.56255 -406.21914 234.29857 2.11661 550.12826 DYNA INTERN> 87.50859 105.16418 0.00000 37.10035 40.50053 DYNA EXTERN> -156.44413 -479.46263 0.00000 -269.87463 0.00000 DYNA PRESS> 0.00000 -366.75217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.33575 227.17200 -635.50775 275.13394 DYNA PROP> 21.56255 -405.92613 234.29857 2.40962 550.12826 DYNA INTERN> 87.50859 105.16418 0.00000 37.10035 40.50053 DYNA EXTERN> -156.44413 -479.46263 0.00000 -269.87463 0.00000 DYNA PRESS> 0.00000 -366.75217 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 -408.01609 239.74671 -647.76280 290.36350 DYNA PROP> 22.04655 -406.30634 247.21928 1.70975 273.84404 DYNA INTERN> 95.29310 113.89429 0.00000 27.15653 30.51407 DYNA EXTERN> -158.96397 -490.31948 0.00000 -265.33734 0.00000 DYNA PRESS> 0.00000 -182.56269 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 -408.68234 242.31734 -650.99968 293.47685 DYNA PROP> 21.44312 -406.30656 249.42390 2.37578 -222.52701 DYNA INTERN> 73.40820 104.25954 0.00000 42.29240 35.47452 DYNA EXTERN> -153.69781 -483.61566 0.00000 -269.12087 0.00000 DYNA PRESS> 0.00000 148.35134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.68234 242.31734 -650.99968 293.47685 DYNA PROP> 21.44312 -405.04592 249.42390 3.63642 -222.52701 DYNA INTERN> 73.40820 104.25954 0.00000 42.29240 35.47452 DYNA EXTERN> -153.69781 -483.61566 0.00000 -269.12087 0.00000 DYNA PRESS> 0.00000 148.35134 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 -408.41660 235.47215 -643.88876 285.18647 DYNA PROP> 21.95524 -406.44753 242.68364 1.96907 466.01530 DYNA INTERN> 86.76236 116.74422 0.00000 38.80108 36.38826 DYNA EXTERN> -165.06761 -481.59107 0.00000 -275.92600 0.00000 DYNA PRESS> 0.00000 -310.67687 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 -408.56082 243.17132 -651.73215 294.51113 DYNA PROP> 21.58771 -406.30885 250.30480 2.25197 349.60920 DYNA INTERN> 82.93262 106.32161 0.00000 41.86659 32.51266 DYNA EXTERN> -158.52497 -484.07120 0.00000 -272.76945 0.00000 DYNA PRESS> 0.00000 -233.07280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.67411 242.47656 -651.15067 293.66968 AVER PROP> 21.37046 -406.34249 249.47025 2.33162 246.82119 AVER INTERN> 82.12508 106.44934 0.00000 35.25050 35.58826 AVER EXTERN> -156.48039 -483.76771 0.00000 -270.31574 0.00000 AVER PRESS> 0.00000 -164.54746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1242.00000 0.40847 8.48638 8.74825 10.27807 FLUC PROP> 0.67043 0.10902 8.23848 0.42759 249.55098 FLUC INTERN> 6.39861 6.70859 0.00000 3.74546 3.94327 FLUC EXTERN> 6.98246 6.58409 0.00000 2.61944 0.00000 FLUC PRESS> 0.00000 166.36732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.47318303E-04 1.47318303E-04 E AT STEP 0 : -406.41622 -406.41622 CORR. COEFFICIENT : 0.39010230 0.39010230 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.56082 243.17132 -651.73215 294.51113 DYNA PROP> 21.58771 -405.11746 250.30480 3.44336 349.60920 DYNA INTERN> 82.93262 106.32161 0.00000 41.86659 32.51266 DYNA EXTERN> -158.52497 -484.07120 0.00000 -272.76945 0.00000 DYNA PRESS> 0.00000 -233.07280 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 -408.63997 232.46291 -641.10289 281.54190 DYNA PROP> 21.22441 -406.24999 239.42044 2.38999 72.98017 DYNA INTERN> 81.42129 110.80495 0.00000 41.35883 35.92368 DYNA EXTERN> -151.32646 -486.20268 0.00000 -273.08250 0.00000 DYNA PRESS> 0.00000 -48.65345 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 -408.47421 232.72605 -641.20027 281.86059 DYNA PROP> 21.44530 -406.21215 239.87878 2.26207 240.31664 DYNA INTERN> 87.58207 108.55909 0.00000 30.44288 35.66993 DYNA EXTERN> -146.50739 -486.51625 0.00000 -270.43060 0.00000 DYNA PRESS> 0.00000 -160.21109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.47421 232.72605 -641.20027 281.86059 DYNA PROP> 21.44530 -403.15290 239.87878 5.32132 240.31664 DYNA INTERN> 87.58207 108.55909 0.00000 30.44288 35.66993 DYNA EXTERN> -146.50739 -486.51625 0.00000 -270.43060 0.00000 DYNA PRESS> 0.00000 -160.21109 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 -408.24704 249.57330 -657.82034 302.26473 DYNA PROP> 21.09300 -406.21288 256.96144 2.03416 241.16709 DYNA INTERN> 75.98996 113.93247 0.00000 32.52171 34.27050 DYNA EXTERN> -156.63589 -489.42620 0.00000 -268.47289 0.00000 DYNA PRESS> 0.00000 -160.77806 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 -408.39225 254.69585 -663.08810 308.46879 DYNA PROP> 21.08851 -406.13831 261.72738 2.25394 252.48780 DYNA INTERN> 81.12057 107.92715 0.00000 39.45696 35.00125 DYNA EXTERN> -168.57358 -492.45768 0.00000 -265.56277 0.00000 DYNA PRESS> 0.00000 -168.32520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.39225 254.69585 -663.08810 308.46879 DYNA PROP> 21.08851 -408.85745 261.72738 -0.46520 252.48780 DYNA INTERN> 81.12057 107.92715 0.00000 39.45696 35.00125 DYNA EXTERN> -168.57358 -492.45768 0.00000 -265.56277 0.00000 DYNA PRESS> 0.00000 -168.32520 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 -408.41716 240.74021 -649.15737 291.56676 DYNA PROP> 21.37760 -406.33191 247.80668 2.08525 116.57046 DYNA INTERN> 78.95780 106.62335 0.00000 48.66893 40.20906 DYNA EXTERN> -163.02662 -488.95734 0.00000 -271.63255 0.00000 DYNA PRESS> 0.00000 -77.71364 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 -409.01882 244.96383 -653.98265 296.68209 DYNA PROP> 20.34578 -406.39524 251.39262 2.62358 469.78148 DYNA INTERN> 79.23796 111.44265 0.00000 38.42941 34.30697 DYNA EXTERN> -151.75705 -493.01543 0.00000 -272.62716 0.00000 DYNA PRESS> 0.00000 -313.18766 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> 621600 1243.20000 -409.01882 244.96383 -653.98265 296.68209 DYNA PROP> 20.34578 -405.50652 251.39262 3.51230 469.78148 DYNA INTERN> 79.23796 111.44265 0.00000 38.42941 34.30697 DYNA EXTERN> -151.75705 -493.01543 0.00000 -272.62716 0.00000 DYNA PRESS> 0.00000 -313.18766 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 -409.23006 238.76961 -647.99967 289.18011 DYNA PROP> 19.86251 -406.50871 244.93267 2.72135 -192.85205 DYNA INTERN> 79.66246 104.79994 0.00000 45.32473 35.43530 DYNA EXTERN> -152.41607 -490.64662 0.00000 -270.15941 0.00000 DYNA PRESS> 0.00000 128.56803 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 -408.93103 244.96472 -653.89575 296.68316 DYNA PROP> 20.47275 -406.59316 251.54559 2.33787 5.80978 DYNA INTERN> 78.06273 114.60920 0.00000 30.19523 35.72326 DYNA EXTERN> -159.18679 -479.32126 0.00000 -273.97810 0.00000 DYNA PRESS> 0.00000 -3.87319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.93103 244.96472 -653.89575 296.68316 DYNA PROP> 20.47275 -405.76493 251.54559 3.16610 5.80978 DYNA INTERN> 78.06273 114.60920 0.00000 30.19523 35.72326 DYNA EXTERN> -159.18679 -479.32126 0.00000 -273.97810 0.00000 DYNA PRESS> 0.00000 -3.87319 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 -408.97841 245.23388 -654.21229 297.00915 DYNA PROP> 20.75844 -406.27997 251.67954 2.69844 98.98232 DYNA INTERN> 74.96187 109.39960 0.00000 34.24304 30.01364 DYNA EXTERN> -148.61447 -483.49759 0.00000 -270.71839 0.00000 DYNA PRESS> 0.00000 -65.98822 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 -408.45777 247.20314 -655.66090 299.39417 DYNA PROP> 21.42755 -406.29443 254.06012 2.16334 617.02740 DYNA INTERN> 85.96788 103.61951 0.00000 34.35692 34.70542 DYNA EXTERN> -168.31522 -479.37516 0.00000 -266.62026 0.00000 DYNA PRESS> 0.00000 -411.35160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.61862 243.16754 -651.78615 294.50655 AVER PROP> 21.18044 -406.32701 250.04348 2.29161 248.42948 AVER INTERN> 82.02474 106.44156 0.00000 38.26757 34.00596 AVER EXTERN> -155.77482 -486.10063 0.00000 -270.65054 0.00000 AVER PRESS> 0.00000 -165.61966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1244.00000 0.36724 8.71669 8.91606 10.55702 FLUC PROP> 0.65457 0.14960 8.50451 0.38756 241.96204 FLUC INTERN> 6.12941 7.12175 0.00000 5.14113 4.15731 FLUC EXTERN> 7.57453 6.77499 0.00000 2.53513 0.00000 FLUC PRESS> 0.00000 161.30803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.88206610E-04 -2.88206610E-04 E AT STEP 0 : -406.18276 -406.18276 CORR. COEFFICIENT : -0.55611928 -0.55611928 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45777 247.20314 -655.66090 299.39417 DYNA PROP> 21.42755 -406.39783 254.06012 2.05993 617.02740 DYNA INTERN> 85.96788 103.61951 0.00000 34.35692 34.70542 DYNA EXTERN> -168.31522 -479.37516 0.00000 -266.62026 0.00000 DYNA PRESS> 0.00000 -411.35160 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 -408.35006 234.54277 -642.89283 284.06087 DYNA PROP> 21.29338 -406.30574 241.46697 2.04433 39.72388 DYNA INTERN> 83.07725 103.17403 0.00000 46.54297 35.99405 DYNA EXTERN> -161.05760 -483.96996 0.00000 -266.65356 0.00000 DYNA PRESS> 0.00000 -26.48259 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 -408.92520 249.28379 -658.20899 301.91411 DYNA PROP> 20.26389 -406.04491 255.49065 2.88029 118.20117 DYNA INTERN> 79.15822 110.47893 0.00000 40.00557 34.38330 DYNA EXTERN> -169.09187 -486.35119 0.00000 -266.79195 0.00000 DYNA PRESS> 0.00000 -78.80078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.92520 249.28379 -658.20899 301.91411 DYNA PROP> 20.26389 -406.93715 255.49065 1.98805 118.20117 DYNA INTERN> 79.15822 110.47893 0.00000 40.00557 34.38330 DYNA EXTERN> -169.09187 -486.35119 0.00000 -266.79195 0.00000 DYNA PRESS> 0.00000 -78.80078 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 -408.29835 245.72193 -654.02028 297.60024 DYNA PROP> 21.16234 -406.05746 252.51188 2.24088 -213.55540 DYNA INTERN> 82.58651 100.23582 0.00000 28.09226 40.76157 DYNA EXTERN> -159.72354 -483.83337 0.00000 -262.13952 0.00000 DYNA PRESS> 0.00000 142.37027 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 -407.60764 220.17447 -627.78210 266.65904 DYNA PROP> 22.18611 -406.09757 227.80304 1.51006 549.46443 DYNA INTERN> 83.65038 114.72143 0.00000 44.75829 34.97598 DYNA EXTERN> -167.02179 -472.56607 0.00000 -266.30031 0.00000 DYNA PRESS> 0.00000 -366.30962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.60764 220.17447 -627.78210 266.65904 DYNA PROP> 22.18611 -404.75665 227.80304 2.85098 549.46443 DYNA INTERN> 83.65038 114.72143 0.00000 44.75829 34.97598 DYNA EXTERN> -167.02179 -472.56607 0.00000 -266.30031 0.00000 DYNA PRESS> 0.00000 -366.30962 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 -408.94747 250.85970 -659.80717 303.82273 DYNA PROP> 19.48141 -405.98157 256.89705 2.96590 -228.05090 DYNA INTERN> 75.68841 96.79011 0.00000 32.03664 36.37243 DYNA EXTERN> -157.08510 -478.30120 0.00000 -265.30847 0.00000 DYNA PRESS> 0.00000 152.03394 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 -408.34233 233.54115 -641.88348 282.84778 DYNA PROP> 21.06519 -406.18952 240.42580 2.15281 777.46473 DYNA INTERN> 89.48331 108.91459 0.00000 41.53833 33.53477 DYNA EXTERN> -169.58116 -474.56202 0.00000 -271.21130 0.00000 DYNA PRESS> 0.00000 -518.30982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03899 OLD TEMPERATURE - 282.8478 NEW TEMPERATURE - 305.3335 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2282313 VELOCITY : -1.15041092E-14 -7.66949033E-15 -5.30395624E-03 ANGULAR MOMENTUM : 5.3218864 299.67570 5.05482289E-11 KINETIC ENERGY : 4.94723651E-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> 622600 1245.20000 -389.90177 251.98170 -641.88348 305.18161 DYNA PROP> 21.06519 -387.60563 258.86917 2.29615 779.39463 DYNA INTERN> 89.48331 108.91459 0.00000 41.53833 33.53477 DYNA EXTERN> -169.58116 -474.56202 0.00000 -271.21130 0.00000 DYNA PRESS> 0.00000 -519.59642 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 -389.61424 233.74979 -623.36403 283.10047 DYNA PROP> 21.40194 -387.27103 240.77119 2.34322 104.87748 DYNA INTERN> 82.22613 119.40361 0.00000 29.65465 37.23910 DYNA EXTERN> -154.50238 -470.54694 0.00000 -266.83820 0.00000 DYNA PRESS> 0.00000 -69.91832 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 -390.04266 253.08403 -643.12669 306.51667 DYNA PROP> 21.05312 -387.44786 259.84525 2.59480 322.91461 DYNA INTERN> 87.77328 99.41629 0.00000 41.31409 34.39273 DYNA EXTERN> -153.41636 -484.03048 0.00000 -268.57622 0.00000 DYNA PRESS> 0.00000 -215.27641 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> 622800 1245.60000 -390.04266 253.08403 -643.12669 306.51667 DYNA PROP> 21.05312 -391.01799 259.84525 -0.97533 322.91461 DYNA INTERN> 87.77328 99.41629 0.00000 41.31409 34.39273 DYNA EXTERN> -153.41636 -484.03048 0.00000 -268.57622 0.00000 DYNA PRESS> 0.00000 -215.27641 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 -388.81561 228.58652 -617.40213 276.84709 DYNA PROP> 21.99173 -387.25894 236.11952 1.55667 57.54452 DYNA INTERN> 89.82479 112.03029 0.00000 48.05391 38.28294 DYNA EXTERN> -156.17527 -483.60115 0.00000 -265.81764 0.00000 DYNA PRESS> 0.00000 -38.36301 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 -389.70994 257.14819 -646.85813 311.43888 DYNA PROP> 20.75167 -387.27055 263.80223 2.43939 179.35002 DYNA INTERN> 82.53229 98.36050 0.00000 39.56606 37.68886 DYNA EXTERN> -167.82637 -466.44952 0.00000 -270.72995 0.00000 DYNA PRESS> 0.00000 -119.56668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.88494 246.36088 -647.24583 298.37409 AVER PROP> 21.16379 -398.59970 253.21629 2.28524 258.55789 AVER INTERN> 83.37706 106.22944 0.00000 37.64990 34.12741 AVER EXTERN> -161.41924 -480.37882 0.00000 -266.83157 0.00000 AVER PRESS> 0.00000 -172.37193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1246.00000 9.19548 10.26828 11.84371 12.43619 FLUC PROP> 0.63876 9.21504 10.07889 0.41255 237.41696 FLUC INTERN> 6.45570 6.75744 0.00000 4.25838 3.61837 FLUC EXTERN> 6.37331 7.95954 0.00000 2.08005 0.00000 FLUC PRESS> 0.00000 158.27797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71407346E-02 2.71407346E-02 E AT STEP 0 : -412.18364 -412.18364 CORR. COEFFICIENT : 0.85022388 0.85022388 VELOCITIES HAVE BEEN SCALED - 0.97983 OLD TEMPERATURE - 311.4389 NEW TEMPERATURE - 298.9994 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1972181 VELOCITY : 2.68675850E-15 1.46432694E-14 4.73213835E-03 ANGULAR MOMENTUM : 19.819494 -68.078115 -1.45035685E-11 KINETIC ENERGY : 3.93801780E-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> 623000 1246.00000 -400.02470 246.83343 -646.85813 298.94640 DYNA PROP> 20.75167 -397.80779 253.48490 2.21691 178.15787 DYNA INTERN> 82.53229 98.36050 0.00000 39.56606 37.68886 DYNA EXTERN> -167.82637 -466.44952 0.00000 -270.72995 0.00000 DYNA PRESS> 0.00000 -118.77191 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 -400.87576 259.49992 -660.37568 314.28712 DYNA PROP> 20.27709 -397.95238 265.66685 2.92338 401.18417 DYNA INTERN> 78.91840 101.02808 0.00000 33.55006 30.68406 DYNA EXTERN> -161.03700 -479.10830 0.00000 -264.41097 0.00000 DYNA PRESS> 0.00000 -267.45611 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 -400.32396 253.76840 -654.09235 307.34553 DYNA PROP> 20.86792 -397.94557 260.40810 2.37838 254.06087 DYNA INTERN> 73.75559 120.42730 0.00000 38.95816 30.92676 DYNA EXTERN> -170.43326 -481.90942 0.00000 -265.81748 0.00000 DYNA PRESS> 0.00000 -169.37391 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.32396 253.76840 -654.09235 307.34553 DYNA PROP> 20.86792 -398.87510 260.40810 1.44886 254.06087 DYNA INTERN> 73.75559 120.42730 0.00000 38.95816 30.92676 DYNA EXTERN> -170.43326 -481.90942 0.00000 -265.81748 0.00000 DYNA PRESS> 0.00000 -169.37391 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 -400.32672 254.77033 -655.09705 308.55899 DYNA PROP> 20.24149 -397.94430 261.31241 2.38241 -105.51974 DYNA INTERN> 72.86040 112.07805 0.00000 27.40361 33.42835 DYNA EXTERN> -153.32348 -478.58167 0.00000 -268.96232 0.00000 DYNA PRESS> 0.00000 70.34649 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 -399.85188 250.17696 -650.02884 302.99584 DYNA PROP> 22.03743 -398.19665 257.58098 1.65524 363.17386 DYNA INTERN> 86.15048 101.73222 0.00000 40.83067 36.57914 DYNA EXTERN> -160.56675 -480.90136 0.00000 -273.85324 0.00000 DYNA PRESS> 0.00000 -242.11591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98780 OLD TEMPERATURE - 302.9958 NEW TEMPERATURE - 295.6493 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1305849 VELOCITY : -1.80177846E-15 2.52327898E-15 6.61019606E-03 ANGULAR MOMENTUM : 58.634617 9.2226916 -1.91429131E-10 KINETIC ENERGY : 7.68407316E-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> 623400 1246.80000 -405.99733 244.03151 -650.02884 295.55293 DYNA PROP> 22.03743 -403.53172 251.43333 2.46560 362.27620 DYNA INTERN> 86.15048 101.73222 0.00000 40.83067 36.57914 DYNA EXTERN> -160.56675 -480.90136 0.00000 -273.85324 0.00000 DYNA PRESS> 0.00000 -241.51747 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 -406.19386 233.29876 -639.49262 282.55421 DYNA PROP> 21.04780 -404.28609 240.49672 1.90777 64.72728 DYNA INTERN> 78.22323 108.67392 0.00000 35.23806 36.70928 DYNA EXTERN> -151.46138 -476.85615 0.00000 -270.01958 0.00000 DYNA PRESS> 0.00000 -43.15152 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 -406.02981 244.77860 -650.80841 296.45775 DYNA PROP> 21.71166 -404.19209 252.12961 1.83772 205.30303 DYNA INTERN> 87.38363 109.56515 0.00000 30.39777 31.63056 DYNA EXTERN> -171.83155 -463.26038 0.00000 -274.69359 0.00000 DYNA PRESS> 0.00000 -136.86869 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> 623600 1247.20000 -406.02981 244.77860 -650.80841 296.45775 DYNA PROP> 21.71166 -402.95064 252.12961 3.07918 205.30303 DYNA INTERN> 87.38363 109.56515 0.00000 30.39777 31.63056 DYNA EXTERN> -171.83155 -463.26038 0.00000 -274.69359 0.00000 DYNA PRESS> 0.00000 -136.86869 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 -406.32653 235.75296 -642.07949 285.52656 DYNA PROP> 21.09934 -404.12635 242.57772 2.20018 194.10639 DYNA INTERN> 85.56565 116.17052 0.00000 36.59564 39.32316 DYNA EXTERN> -160.17735 -487.87671 0.00000 -271.68040 0.00000 DYNA PRESS> 0.00000 -129.40426 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 -406.03882 234.42622 -640.46504 283.91971 DYNA PROP> 21.40096 -404.10490 241.52429 1.93392 557.45121 DYNA INTERN> 88.27100 111.33296 0.00000 31.73677 37.33044 DYNA EXTERN> -158.26617 -477.97003 0.00000 -272.90001 0.00000 DYNA PRESS> 0.00000 -371.63414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03882 234.42622 -640.46504 283.91971 DYNA PROP> 21.40096 -403.37476 241.52429 2.66405 557.45121 DYNA INTERN> 88.27100 111.33296 0.00000 31.73677 37.33044 DYNA EXTERN> -158.26617 -477.97003 0.00000 -272.90001 0.00000 DYNA PRESS> 0.00000 -371.63414 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 -406.35097 238.28991 -644.64088 288.59913 DYNA PROP> 20.94353 -404.10229 245.09418 2.24868 17.97702 DYNA INTERN> 78.64553 113.72189 0.00000 38.47934 28.87362 DYNA EXTERN> -145.23200 -488.64010 0.00000 -270.48916 0.00000 DYNA PRESS> 0.00000 -11.98468 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 -406.92327 263.79908 -670.72235 319.49395 DYNA PROP> 20.66964 -403.97120 269.91609 2.95208 282.61960 DYNA INTERN> 85.88482 93.23350 0.00000 30.94930 31.24510 DYNA EXTERN> -166.78177 -476.35202 0.00000 -268.90128 0.00000 DYNA PRESS> 0.00000 -188.41307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.94005 245.46856 -649.40861 297.29338 AVER PROP> 20.94821 -401.67852 252.25408 2.26153 250.93372 AVER INTERN> 80.50146 108.88692 0.00000 34.39011 34.68820 AVER EXTERN> -158.97007 -479.36555 0.00000 -269.53968 0.00000 AVER PRESS> 0.00000 -167.28915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1248.00000 3.05415 9.17406 8.72839 11.11094 FLUC PROP> 0.62329 3.02400 8.95426 0.39079 267.80980 FLUC INTERN> 6.04206 7.91335 0.00000 4.02124 4.27174 FLUC EXTERN> 7.59483 7.12000 0.00000 3.33556 0.00000 FLUC PRESS> 0.00000 178.53986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.82354734E-03 -8.82354734E-03 E AT STEP 0 : -397.26233 -397.26233 CORR. COEFFICIENT : -0.84230700 -0.84230700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92327 263.79908 -670.72235 319.49395 DYNA PROP> 20.66964 -406.88606 269.91609 0.03721 282.61960 DYNA INTERN> 85.88482 93.23350 0.00000 30.94930 31.24510 DYNA EXTERN> -166.78177 -476.35202 0.00000 -268.90128 0.00000 DYNA PRESS> 0.00000 -188.41307 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 -406.44189 250.50807 -656.94996 303.39686 DYNA PROP> 20.75147 -403.89951 257.06565 2.54238 189.26947 DYNA INTERN> 79.06048 110.19060 0.00000 27.96915 33.16151 DYNA EXTERN> -163.52466 -478.05393 0.00000 -265.75311 0.00000 DYNA PRESS> 0.00000 -126.17965 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 -406.33763 245.78699 -652.12461 297.67903 DYNA PROP> 20.34116 -403.85165 252.29878 2.48597 -36.37347 DYNA INTERN> 72.31228 120.76960 0.00000 27.61476 30.47308 DYNA EXTERN> -155.23590 -480.93731 0.00000 -267.12111 0.00000 DYNA PRESS> 0.00000 24.24898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33763 245.78699 -652.12461 297.67903 DYNA PROP> 20.34116 -402.93064 252.29878 3.40699 -36.37347 DYNA INTERN> 72.31228 120.76960 0.00000 27.61476 30.47308 DYNA EXTERN> -155.23590 -480.93731 0.00000 -267.12111 0.00000 DYNA PRESS> 0.00000 24.24898 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 -406.02044 236.45896 -642.47940 286.38162 DYNA PROP> 21.31714 -404.08093 243.74162 1.93951 611.92288 DYNA INTERN> 82.29158 116.11276 0.00000 28.47444 41.64316 DYNA EXTERN> -158.24010 -480.21358 0.00000 -272.54767 0.00000 DYNA PRESS> 0.00000 -407.94858 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 -406.00191 231.15216 -637.15407 279.95441 DYNA PROP> 21.74388 -404.16676 238.57836 1.83516 462.41647 DYNA INTERN> 93.53332 120.02495 0.00000 36.03020 29.04481 DYNA EXTERN> -158.81507 -482.31811 0.00000 -274.65418 0.00000 DYNA PRESS> 0.00000 -308.27765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00191 231.15216 -637.15407 279.95441 DYNA PROP> 21.74388 -403.42478 238.57836 2.57713 462.41647 DYNA INTERN> 93.53332 120.02495 0.00000 36.03020 29.04481 DYNA EXTERN> -158.81507 -482.31811 0.00000 -274.65418 0.00000 DYNA PRESS> 0.00000 -308.27765 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 -406.35936 235.73715 -642.09651 285.50742 DYNA PROP> 21.23781 -404.16583 242.73731 2.19353 170.62218 DYNA INTERN> 77.01876 125.68102 0.00000 36.87352 35.64702 DYNA EXTERN> -160.16723 -485.97228 0.00000 -271.17733 0.00000 DYNA PRESS> 0.00000 -113.74812 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 -406.74173 242.74407 -649.48579 293.99367 DYNA PROP> 20.07899 -404.00945 249.21147 2.73227 -76.10248 DYNA INTERN> 75.56377 102.99932 0.00000 31.13263 39.33615 DYNA EXTERN> -145.58834 -485.09845 0.00000 -267.83087 0.00000 DYNA PRESS> 0.00000 50.73499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74173 242.74407 -649.48579 293.99367 DYNA PROP> 20.07899 -404.24004 249.21147 2.50168 -76.10248 DYNA INTERN> 75.56377 102.99932 0.00000 31.13263 39.33615 DYNA EXTERN> -145.58834 -485.09845 0.00000 -267.83087 0.00000 DYNA PRESS> 0.00000 50.73499 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 -406.64580 245.37327 -652.01906 297.17797 DYNA PROP> 20.45607 -404.10512 251.91795 2.54067 204.13222 DYNA INTERN> 78.18781 112.60446 0.00000 32.73641 35.33182 DYNA EXTERN> -158.99849 -480.03724 0.00000 -271.84383 0.00000 DYNA PRESS> 0.00000 -136.08815 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 -406.43962 245.00373 -651.44335 296.73042 DYNA PROP> 20.79719 -404.03033 251.84632 2.40929 331.44976 DYNA INTERN> 84.53671 104.64767 0.00000 32.19273 36.28981 DYNA EXTERN> -156.90482 -484.70098 0.00000 -267.50448 0.00000 DYNA PRESS> 0.00000 -220.96651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.43962 245.00373 -651.44335 296.73042 DYNA PROP> 20.79719 -407.21663 251.84632 -0.77701 331.44976 DYNA INTERN> 84.53671 104.64767 0.00000 32.19273 36.28981 DYNA EXTERN> -156.90482 -484.70098 0.00000 -267.50448 0.00000 DYNA PRESS> 0.00000 -220.96651 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 -406.26994 246.52149 -652.79143 298.56860 DYNA PROP> 20.77044 -404.04508 253.31944 2.22486 73.52637 DYNA INTERN> 77.34595 111.25373 0.00000 32.60777 29.54166 DYNA EXTERN> -140.61116 -500.35984 0.00000 -262.56954 0.00000 DYNA PRESS> 0.00000 -49.01758 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 -406.16223 248.73545 -654.89768 301.25000 DYNA PROP> 20.87237 -403.77521 255.50335 2.38702 203.73423 DYNA INTERN> 88.00553 99.95692 0.00000 36.34745 30.38622 DYNA EXTERN> -161.97134 -481.98759 0.00000 -265.63486 0.00000 DYNA PRESS> 0.00000 -135.82282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.31522 243.59664 -649.91186 295.02624 AVER PROP> 21.09292 -404.02350 250.46862 2.29173 255.91107 AVER INTERN> 82.58629 109.49712 0.00000 33.22005 34.51115 AVER EXTERN> -157.66409 -483.46556 0.00000 -268.59682 0.00000 AVER PRESS> 0.00000 -170.60738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1250.00000 0.35761 8.23618 8.46346 9.97505 FLUC PROP> 0.60205 0.10285 8.03824 0.37307 263.38483 FLUC INTERN> 6.47138 7.01199 0.00000 3.88459 4.17372 FLUC EXTERN> 7.04474 6.20023 0.00000 3.23728 0.00000 FLUC PRESS> 0.00000 175.58989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.88752550E-05 -3.88752550E-05 E AT STEP 0 : -404.00404 -404.00404 CORR. COEFFICIENT : -0.10911835 -0.10911835 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16223 248.73545 -654.89768 301.25000 DYNA PROP> 20.87237 -401.29796 255.50335 4.86427 203.73423 DYNA INTERN> 88.00553 99.95692 0.00000 36.34745 30.38622 DYNA EXTERN> -161.97134 -481.98759 0.00000 -265.63486 0.00000 DYNA PRESS> 0.00000 -135.82282 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 -406.60337 262.72486 -669.32822 318.19293 DYNA PROP> 20.79149 -403.85928 269.31964 2.74409 336.05944 DYNA INTERN> 78.97721 107.11116 0.00000 31.42356 28.38031 DYNA EXTERN> -178.29054 -468.19786 0.00000 -268.73205 0.00000 DYNA PRESS> 0.00000 -224.03963 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 -405.56341 229.18593 -634.74934 277.57306 DYNA PROP> 21.35684 -403.87478 236.83153 1.68862 -73.65914 DYNA INTERN> 81.47812 112.32624 0.00000 40.43444 35.46995 DYNA EXTERN> -147.91901 -491.57168 0.00000 -264.96739 0.00000 DYNA PRESS> 0.00000 49.10609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56341 229.18593 -634.74934 277.57306 DYNA PROP> 21.35684 -403.42369 236.83153 2.13972 -73.65914 DYNA INTERN> 81.47812 112.32624 0.00000 40.43444 35.46995 DYNA EXTERN> -147.91901 -491.57168 0.00000 -264.96739 0.00000 DYNA PRESS> 0.00000 49.10609 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 -406.39560 243.89401 -650.28961 295.38640 DYNA PROP> 21.23130 -404.04804 250.96825 2.34755 120.01450 DYNA INTERN> 84.90109 106.31583 0.00000 33.23806 39.84151 DYNA EXTERN> -163.69521 -482.82119 0.00000 -268.06970 0.00000 DYNA PRESS> 0.00000 -80.00966 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 -406.47925 245.16575 -651.64500 296.92664 DYNA PROP> 20.89514 -403.95846 251.93886 2.52079 -256.53041 DYNA INTERN> 72.68743 107.46362 0.00000 35.57705 41.96388 DYNA EXTERN> -162.32999 -483.48325 0.00000 -263.52374 0.00000 DYNA PRESS> 0.00000 171.02027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47925 245.16575 -651.64500 296.92664 DYNA PROP> 20.89514 -403.27411 251.93886 3.20514 -256.53041 DYNA INTERN> 72.68743 107.46362 0.00000 35.57705 41.96388 DYNA EXTERN> -162.32999 -483.48325 0.00000 -263.52374 0.00000 DYNA PRESS> 0.00000 171.02027 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 -406.40304 248.56404 -654.96708 301.04239 DYNA PROP> 21.21149 -404.08648 255.32457 2.31656 458.72632 DYNA INTERN> 79.26363 109.18238 0.00000 32.05818 46.06268 DYNA EXTERN> -158.61942 -501.01089 0.00000 -261.90364 0.00000 DYNA PRESS> 0.00000 -305.81755 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 -406.19255 241.99032 -648.18287 293.08080 DYNA PROP> 21.23777 -404.00256 248.73312 2.18999 215.35144 DYNA INTERN> 85.32801 94.27765 0.00000 36.58815 32.78501 DYNA EXTERN> -158.92161 -476.64207 0.00000 -261.59802 0.00000 DYNA PRESS> 0.00000 -143.56762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19255 241.99032 -648.18287 293.08080 DYNA PROP> 21.23777 -406.68212 248.73312 -0.48957 215.35144 DYNA INTERN> 85.32801 94.27765 0.00000 36.58815 32.78501 DYNA EXTERN> -158.92161 -476.64207 0.00000 -261.59802 0.00000 DYNA PRESS> 0.00000 -143.56762 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 -406.31393 251.34460 -657.65853 304.41000 DYNA PROP> 21.27961 -404.15495 258.23726 2.15898 315.99902 DYNA INTERN> 75.86943 113.78817 0.00000 28.24469 35.80697 DYNA EXTERN> -166.48177 -478.55089 0.00000 -266.33512 0.00000 DYNA PRESS> 0.00000 -210.66601 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 -406.10127 235.73734 -641.83862 285.50765 DYNA PROP> 21.46299 -404.08290 242.71993 2.01837 385.23692 DYNA INTERN> 80.95935 117.58030 0.00000 35.49873 31.58595 DYNA EXTERN> -160.55091 -480.66696 0.00000 -266.24509 0.00000 DYNA PRESS> 0.00000 -256.82462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.10127 235.73734 -641.83862 285.50765 DYNA PROP> 21.46299 -402.61345 242.71993 3.48783 385.23692 DYNA INTERN> 80.95935 117.58030 0.00000 35.49873 31.58595 DYNA EXTERN> -160.55091 -480.66696 0.00000 -266.24509 0.00000 DYNA PRESS> 0.00000 -256.82462 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 -406.41966 242.77051 -649.19017 294.02570 DYNA PROP> 20.65359 -404.08651 249.22537 2.33315 144.76171 DYNA INTERN> 80.22962 106.85510 0.00000 31.20627 36.73303 DYNA EXTERN> -156.92665 -479.30874 0.00000 -267.97880 0.00000 DYNA PRESS> 0.00000 -96.50780 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 -405.87931 235.28484 -641.16416 284.95961 DYNA PROP> 21.53220 -404.12304 242.27779 1.75628 593.87558 DYNA INTERN> 88.03839 108.01273 0.00000 35.39120 36.21116 DYNA EXTERN> -164.13105 -473.52263 0.00000 -271.16396 0.00000 DYNA PRESS> 0.00000 -395.91705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.30996 246.20229 -652.51225 298.18202 AVER PROP> 20.95405 -404.02457 253.06041 2.28539 253.89551 AVER INTERN> 80.00168 108.68003 0.00000 33.77215 36.23565 AVER EXTERN> -160.13577 -485.08185 0.00000 -265.98415 0.00000 AVER PRESS> 0.00000 -169.26368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1252.00000 0.35817 8.45186 8.69303 10.23627 FLUC PROP> 0.61423 0.09696 8.24812 0.38121 258.92444 FLUC INTERN> 5.77087 6.66815 0.00000 3.85179 4.43629 FLUC EXTERN> 7.00862 8.53891 0.00000 2.71169 0.00000 FLUC PRESS> 0.00000 172.61629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.22477862E-04 -2.22477862E-04 E AT STEP 0 : -403.91322 -403.91322 CORR. COEFFICIENT : -0.66239681 -0.66239681 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.87931 235.28484 -641.16416 284.95961 DYNA PROP> 21.53220 -402.37511 242.27779 3.50420 593.87558 DYNA INTERN> 88.03839 108.01273 0.00000 35.39120 36.21116 DYNA EXTERN> -164.13105 -473.52263 0.00000 -271.16396 0.00000 DYNA PRESS> 0.00000 -395.91705 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 -406.10000 226.83443 -632.93443 274.72509 DYNA PROP> 20.41851 -404.06638 233.30175 2.03362 246.69369 DYNA INTERN> 71.01266 109.76760 0.00000 39.60449 43.12590 DYNA EXTERN> -160.61952 -461.34855 0.00000 -274.47702 0.00000 DYNA PRESS> 0.00000 -164.46246 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 -406.93247 245.13440 -652.06688 296.88867 DYNA PROP> 19.44650 -404.05326 250.90475 2.87921 565.22501 DYNA INTERN> 77.10222 100.64496 0.00000 36.20224 34.48535 DYNA EXTERN> -150.10508 -482.13837 0.00000 -268.25820 0.00000 DYNA PRESS> 0.00000 -376.81667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04018 OLD TEMPERATURE - 296.8887 NEW TEMPERATURE - 321.2262 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4041388 VELOCITY : -6.82699791E-15 1.87628648E-14 9.84025976E-03 ANGULAR MOMENTUM : 84.607560 -245.63183 -2.74465378E-10 KINETIC ENERGY : 0.17028482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.06806 264.99882 -652.06688 320.94698 DYNA PROP> 19.44650 -385.14478 270.77574 1.92328 567.74016 DYNA INTERN> 77.10222 100.64496 0.00000 36.20224 34.48535 DYNA EXTERN> -150.10508 -482.13837 0.00000 -268.25820 0.00000 DYNA PRESS> 0.00000 -378.49344 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 -385.78013 241.45599 -627.23612 292.43366 DYNA PROP> 21.77697 -383.83436 248.54919 1.94577 555.53606 DYNA INTERN> 90.29886 106.25764 0.00000 38.68597 41.96201 DYNA EXTERN> -149.60914 -487.45986 0.00000 -267.37161 0.00000 DYNA PRESS> 0.00000 -370.35737 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 -386.28937 261.19260 -647.48197 316.33717 DYNA PROP> 20.65761 -383.79550 267.84052 2.49387 -83.21029 DYNA INTERN> 78.19592 104.99722 0.00000 42.49093 33.09723 DYNA EXTERN> -154.74592 -485.64448 0.00000 -265.87286 0.00000 DYNA PRESS> 0.00000 55.47353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97360 OLD TEMPERATURE - 316.3372 NEW TEMPERATURE - 299.8570 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4209440 VELOCITY : -2.29098593E-15 -6.42175559E-16 -4.11761697E-03 ANGULAR MOMENTUM : 9.4005989 0.79514274 -7.12176639E-11 KINETIC ENERGY : 2.98163651E-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> 626400 1252.80000 -399.92657 247.55540 -647.48197 299.82080 DYNA PROP> 20.65761 -397.71064 254.19976 2.21593 -84.83410 DYNA INTERN> 78.19592 104.99722 0.00000 42.49093 33.09723 DYNA EXTERN> -154.74592 -485.64448 0.00000 -265.87286 0.00000 DYNA PRESS> 0.00000 56.55607 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 -400.49994 254.84773 -655.34768 308.65274 DYNA PROP> 20.22934 -397.65146 261.04308 2.84848 206.08216 DYNA INTERN> 67.84629 107.58776 0.00000 33.70577 38.59246 DYNA EXTERN> -150.72002 -485.92203 0.00000 -266.43790 0.00000 DYNA PRESS> 0.00000 -137.38810 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 -399.67256 253.72791 -653.40047 307.29649 DYNA PROP> 21.38523 -397.67586 260.70803 1.99669 414.61464 DYNA INTERN> 81.23902 103.19723 0.00000 32.97056 45.49221 DYNA EXTERN> -161.23670 -488.60568 0.00000 -266.45711 0.00000 DYNA PRESS> 0.00000 -276.40976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.67256 253.72791 -653.40047 307.29649 DYNA PROP> 21.38523 -398.21346 260.70803 1.45910 414.61464 DYNA INTERN> 81.23902 103.19723 0.00000 32.97056 45.49221 DYNA EXTERN> -161.23670 -488.60568 0.00000 -266.45711 0.00000 DYNA PRESS> 0.00000 -276.40976 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 -400.40811 256.25416 -656.66227 310.35610 DYNA PROP> 20.04624 -397.69234 262.47969 2.71577 6.44957 DYNA INTERN> 67.66888 108.71779 0.00000 38.15452 35.14440 DYNA EXTERN> -147.97795 -490.39599 0.00000 -267.97391 0.00000 DYNA PRESS> 0.00000 -4.29971 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 -399.14595 237.15605 -636.30199 287.22587 DYNA PROP> 21.97426 -397.75256 244.51757 1.39339 554.06195 DYNA INTERN> 85.98011 117.03810 0.00000 37.63178 40.53149 DYNA EXTERN> -166.71690 -482.05964 0.00000 -268.70692 0.00000 DYNA PRESS> 0.00000 -369.37463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.14595 237.15605 -636.30199 287.22587 DYNA PROP> 21.97426 -394.51123 244.51757 4.63471 554.06195 DYNA INTERN> 85.98011 117.03810 0.00000 37.63178 40.53149 DYNA EXTERN> -166.71690 -482.05964 0.00000 -268.70692 0.00000 DYNA PRESS> 0.00000 -369.37463 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 -400.29652 254.29619 -654.59271 307.98476 DYNA PROP> 20.11057 -397.51215 260.39124 2.78437 213.01872 DYNA INTERN> 80.53521 99.08076 0.00000 36.36696 35.90933 DYNA EXTERN> -159.23960 -480.64383 0.00000 -266.60153 0.00000 DYNA PRESS> 0.00000 -142.01248 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 -399.56120 241.39897 -640.96017 292.36460 DYNA PROP> 20.89733 -397.42162 247.98671 2.13958 159.03114 DYNA INTERN> 80.92341 119.14588 0.00000 35.62358 37.03341 DYNA EXTERN> -169.36069 -477.10765 0.00000 -267.21812 0.00000 DYNA PRESS> 0.00000 -106.02076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.38446 246.93361 -645.31807 299.06774 AVER PROP> 20.75635 -396.17169 253.57400 2.21277 251.89315 AVER INTERN> 78.55541 107.21827 0.00000 38.24493 37.52998 AVER EXTERN> -157.58209 -481.20968 0.00000 -268.07490 0.00000 AVER PRESS> 0.00000 -167.92876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1254.00000 6.63295 9.68566 8.81319 11.73056 FLUC PROP> 0.60455 6.65351 9.56682 0.37289 257.60778 FLUC INTERN> 5.89044 6.98652 0.00000 3.85819 4.06777 FLUC EXTERN> 6.90605 8.06193 0.00000 2.45648 0.00000 FLUC PRESS> 0.00000 171.73852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.54460351E-04 -3.54460351E-04 E AT STEP 0 : -395.99428 -395.99428 CORR. COEFFICIENT : -1.53789202E-02 -1.53789202E-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> 627000 1254.00000 -399.56120 241.39897 -640.96017 292.36460 DYNA PROP> 20.89733 -398.50785 247.98671 1.05334 159.03114 DYNA INTERN> 80.92341 119.14588 0.00000 35.62358 37.03341 DYNA EXTERN> -169.36069 -477.10765 0.00000 -267.21812 0.00000 DYNA PRESS> 0.00000 -106.02076 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 -399.93741 253.86328 -653.80069 307.46045 DYNA PROP> 20.62812 -397.54098 260.31164 2.39643 334.49933 DYNA INTERN> 78.05066 98.96907 0.00000 38.06877 38.07385 DYNA EXTERN> -157.57096 -481.39058 0.00000 -268.00150 0.00000 DYNA PRESS> 0.00000 -222.99955 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 -400.17445 265.88316 -666.05762 322.01803 DYNA PROP> 20.03555 -397.46480 272.05042 2.70966 178.91640 DYNA INTERN> 75.82276 106.46924 0.00000 29.90053 30.12845 DYNA EXTERN> -159.22653 -482.59659 0.00000 -266.55548 0.00000 DYNA PRESS> 0.00000 -119.27760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99108 OLD TEMPERATURE - 322.0180 NEW TEMPERATURE - 316.2985 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.6124393 VELOCITY : -1.35518488E-15 9.77467969E-15 -8.94858081E-03 ANGULAR MOMENTUM : 41.380797 81.468490 -1.93810004E-10 KINETIC ENERGY : 0.14082220 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04496 261.01266 -666.05762 316.11924 DYNA PROP> 20.03555 -402.98697 267.17867 2.05799 178.32771 DYNA INTERN> 75.82276 106.46924 0.00000 29.90053 30.12845 DYNA EXTERN> -159.22653 -482.59659 0.00000 -266.55548 0.00000 DYNA PRESS> 0.00000 -118.88514 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 -404.98684 240.53745 -645.52428 291.32118 DYNA PROP> 20.48277 -402.39041 246.87712 2.59643 655.32993 DYNA INTERN> 78.27526 109.50591 0.00000 38.44075 37.15685 DYNA EXTERN> -172.51729 -472.52676 0.00000 -263.85900 0.00000 DYNA PRESS> 0.00000 -436.88662 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 -404.77682 255.86633 -660.64316 309.88639 DYNA PROP> 20.99918 -402.43296 262.42448 2.34387 38.23954 DYNA INTERN> 77.63185 101.04935 0.00000 31.34913 30.67718 DYNA EXTERN> -166.75661 -470.68082 0.00000 -263.91323 0.00000 DYNA PRESS> 0.00000 -25.49302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77682 255.86633 -660.64316 309.88639 DYNA PROP> 20.99918 -401.68774 262.42448 3.08909 38.23954 DYNA INTERN> 77.63185 101.04935 0.00000 31.34913 30.67718 DYNA EXTERN> -166.75661 -470.68082 0.00000 -263.91323 0.00000 DYNA PRESS> 0.00000 -25.49302 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 -404.81068 260.86508 -665.67576 315.94050 DYNA PROP> 21.30299 -402.38242 267.51432 2.42826 115.82176 DYNA INTERN> 83.21940 93.81698 0.00000 27.08245 35.81813 DYNA EXTERN> -157.59947 -482.04508 0.00000 -265.96816 0.00000 DYNA PRESS> 0.00000 -77.21451 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 -404.42924 234.60552 -639.03476 284.13687 DYNA PROP> 21.87817 -402.85667 241.79976 1.57257 547.15474 DYNA INTERN> 83.77055 102.89706 0.00000 41.96228 45.79080 DYNA EXTERN> -166.48583 -474.09344 0.00000 -272.87619 0.00000 DYNA PRESS> 0.00000 -364.76982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99004 OLD TEMPERATURE - 284.1369 NEW TEMPERATURE - 278.5055 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.6550781 VELOCITY : -6.46159169E-15 1.20476731E-14 -3.89286322E-03 ANGULAR MOMENTUM : 70.790758 71.105148 -1.42737796E-10 KINETIC ENERGY : 2.66502383E-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> 627600 1255.20000 -409.11361 229.92115 -639.03476 278.46351 DYNA PROP> 21.87817 -406.71681 237.11400 2.39680 546.51570 DYNA INTERN> 83.77055 102.89706 0.00000 41.96228 45.79080 DYNA EXTERN> -166.48583 -474.09344 0.00000 -272.87619 0.00000 DYNA PRESS> 0.00000 -364.34380 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 -410.01088 261.71369 -671.72457 316.96828 DYNA PROP> 20.00797 -407.38501 267.91362 2.62587 228.04541 DYNA INTERN> 72.38186 98.50485 0.00000 29.51840 38.32472 DYNA EXTERN> -163.84603 -476.62352 0.00000 -269.98485 0.00000 DYNA PRESS> 0.00000 -152.03027 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 -410.10577 247.00808 -657.11385 299.15794 DYNA PROP> 19.48242 -407.26337 253.01794 2.84240 305.53861 DYNA INTERN> 70.52819 110.49770 0.00000 32.58660 36.12102 DYNA EXTERN> -167.01795 -469.80185 0.00000 -270.02755 0.00000 DYNA PRESS> 0.00000 -203.69241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.10577 247.00808 -657.11385 299.15794 DYNA PROP> 19.48242 -407.89096 253.01794 2.21481 305.53861 DYNA INTERN> 70.52819 110.49770 0.00000 32.58660 36.12102 DYNA EXTERN> -167.01795 -469.80185 0.00000 -270.02755 0.00000 DYNA PRESS> 0.00000 -203.69241 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 -409.29786 255.99006 -665.28792 310.03624 DYNA PROP> 21.14610 -407.43041 262.84067 1.86745 203.78234 DYNA INTERN> 82.97705 100.26828 0.00000 29.27681 31.03121 DYNA EXTERN> -156.73349 -481.92066 0.00000 -270.18713 0.00000 DYNA PRESS> 0.00000 -135.85490 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 -409.69514 235.84955 -645.54469 285.64354 DYNA PROP> 20.58883 -407.30563 242.21164 2.38951 686.00537 DYNA INTERN> 78.10123 106.68876 0.00000 39.83178 43.43916 DYNA EXTERN> -170.01961 -471.39118 0.00000 -272.19482 0.00000 DYNA PRESS> 0.00000 -457.33691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.66516 246.01855 -651.68371 297.95948 AVER PROP> 20.76420 -403.45071 252.65849 2.21445 239.36682 AVER INTERN> 79.15213 106.20991 0.00000 34.56526 36.63503 AVER EXTERN> -162.17585 -478.53737 0.00000 -267.53282 0.00000 AVER PRESS> 0.00000 -159.57788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1256.00000 3.70662 9.19775 9.33991 11.13964 FLUC PROP> 0.54482 3.69877 9.05072 0.31544 231.89215 FLUC INTERN> 6.14532 6.62547 0.00000 4.84707 4.22492 FLUC EXTERN> 6.12183 5.40757 0.00000 3.24944 0.00000 FLUC PRESS> 0.00000 154.59477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18956592E-02 -1.18956592E-02 E AT STEP 0 : -397.49693 -397.49693 CORR. COEFFICIENT : -0.92841010 -0.92841010 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69514 235.84955 -645.54469 285.64354 DYNA PROP> 20.58883 -406.10512 242.21164 3.59002 686.00537 DYNA INTERN> 78.10123 106.68876 0.00000 39.83178 43.43916 DYNA EXTERN> -170.01961 -471.39118 0.00000 -272.19482 0.00000 DYNA PRESS> 0.00000 -457.33691 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 -409.56322 238.14863 -647.71184 288.42802 DYNA PROP> 20.63961 -407.45824 244.63351 2.10498 41.29600 DYNA INTERN> 75.46311 113.55607 0.00000 36.55664 38.56257 DYNA EXTERN> -155.84677 -489.98391 0.00000 -266.01957 0.00000 DYNA PRESS> 0.00000 -27.53066 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 -409.09624 242.45416 -651.55040 293.64256 DYNA PROP> 21.49365 -407.42261 249.27814 1.67363 350.73873 DYNA INTERN> 81.73285 104.32687 0.00000 31.06614 36.47712 DYNA EXTERN> -157.33859 -479.20692 0.00000 -268.60787 0.00000 DYNA PRESS> 0.00000 -233.82582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.09624 242.45416 -651.55040 293.64256 DYNA PROP> 21.49365 -406.87823 249.27814 2.21801 350.73873 DYNA INTERN> 81.73285 104.32687 0.00000 31.06614 36.47712 DYNA EXTERN> -157.33859 -479.20692 0.00000 -268.60787 0.00000 DYNA PRESS> 0.00000 -233.82582 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 -409.94820 252.14508 -662.09329 305.37949 DYNA PROP> 20.49929 -407.52348 258.29753 2.42472 372.71860 DYNA INTERN> 87.75546 104.16835 0.00000 36.50236 28.94512 DYNA EXTERN> -178.38633 -468.38874 0.00000 -272.68950 0.00000 DYNA PRESS> 0.00000 -248.47906 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 -409.48336 237.23482 -646.71818 287.32128 DYNA PROP> 21.07479 -407.64364 244.15383 1.83972 304.51921 DYNA INTERN> 81.83066 112.00291 0.00000 34.60050 45.64088 DYNA EXTERN> -168.35267 -479.30002 0.00000 -273.14043 0.00000 DYNA PRESS> 0.00000 -203.01280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.48336 237.23482 -646.71818 287.32128 DYNA PROP> 21.07479 -406.12334 244.15383 3.36002 304.51921 DYNA INTERN> 81.83066 112.00291 0.00000 34.60050 45.64088 DYNA EXTERN> -168.35267 -479.30002 0.00000 -273.14043 0.00000 DYNA PRESS> 0.00000 -203.01280 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 -410.02153 245.65140 -655.67293 297.51482 DYNA PROP> 20.71039 -407.56444 252.08589 2.45708 581.43931 DYNA INTERN> 85.85271 95.12336 0.00000 39.84928 36.91808 DYNA EXTERN> -158.19293 -481.61208 0.00000 -273.61134 0.00000 DYNA PRESS> 0.00000 -387.62621 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 -409.70645 248.13578 -657.84222 300.52371 DYNA PROP> 21.16072 -407.54603 254.98844 2.16042 171.62988 DYNA INTERN> 68.84744 106.00022 0.00000 45.11548 36.09599 DYNA EXTERN> -164.87667 -479.71732 0.00000 -269.30736 0.00000 DYNA PRESS> 0.00000 -114.41992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03639 OLD TEMPERATURE - 300.5237 NEW TEMPERATURE - 322.7908 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8537028 VELOCITY : -3.83966944E-16 -1.27649754E-14 -1.11489185E-02 ANGULAR MOMENTUM : 89.509631 106.19016 -1.49197179E-11 KINETIC ENERGY : 0.21858899 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.55477 266.28745 -657.84222 322.50768 DYNA PROP> 21.16072 -389.26827 273.14340 2.28650 173.45605 DYNA INTERN> 68.84744 106.00022 0.00000 45.11548 36.09599 DYNA EXTERN> -164.87667 -479.71732 0.00000 -269.30736 0.00000 DYNA PRESS> 0.00000 -115.63736 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 -390.98760 243.39716 -634.38477 294.78466 DYNA PROP> 21.90410 -389.07364 251.00249 1.91397 619.18044 DYNA INTERN> 93.56915 124.95589 0.00000 30.19546 37.77018 DYNA EXTERN> -173.00953 -475.10480 0.00000 -272.76112 0.00000 DYNA PRESS> 0.00000 -412.78696 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 -391.38917 250.83476 -642.22393 303.79252 DYNA PROP> 21.01343 -388.99762 257.95420 2.39155 358.55092 DYNA INTERN> 78.85310 120.02922 0.00000 35.78385 33.67712 DYNA EXTERN> -165.84221 -476.12803 0.00000 -268.59698 0.00000 DYNA PRESS> 0.00000 -239.03395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98929 OLD TEMPERATURE - 303.7925 NEW TEMPERATURE - 297.3204 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.8629327 VELOCITY : -1.75127310E-15 1.42324084E-15 -2.45154941E-03 ANGULAR MOMENTUM : 42.212208 14.364143 -2.93858220E-11 KINETIC ENERGY : 1.05692486E-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> 628800 1257.60000 -396.74509 245.47884 -642.22393 297.30583 DYNA PROP> 21.01343 -394.37200 252.59699 2.37309 357.92662 DYNA INTERN> 78.85310 120.02922 0.00000 35.78385 33.67712 DYNA EXTERN> -165.84221 -476.12803 0.00000 -268.59698 0.00000 DYNA PRESS> 0.00000 -238.61774 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 -397.14751 259.95247 -657.09998 314.83522 DYNA PROP> 21.55944 -394.54575 266.81368 2.60176 583.50086 DYNA INTERN> 83.52904 108.03915 0.00000 26.50545 33.76562 DYNA EXTERN> -159.93098 -475.91830 0.00000 -273.08995 0.00000 DYNA PRESS> 0.00000 -389.00057 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 -396.71791 250.98719 -647.70510 303.97713 DYNA PROP> 21.65461 -394.36534 258.05780 2.35257 317.59991 DYNA INTERN> 95.15020 105.46865 0.00000 28.50138 33.61853 DYNA EXTERN> -162.73718 -476.01145 0.00000 -271.69524 0.00000 DYNA PRESS> 0.00000 -211.73328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.45391 245.88338 -649.33729 297.79577 AVER PROP> 21.00667 -401.19769 252.65406 2.25623 263.59513 AVER INTERN> 80.13646 108.97936 0.00000 34.20437 36.23355 AVER EXTERN> -160.99835 -477.67248 0.00000 -270.22021 0.00000 AVER PRESS> 0.00000 -175.73009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1258.00000 7.83156 9.21963 10.13064 11.16614 FLUC PROP> 0.75194 7.91143 9.09800 0.39638 278.73505 FLUC INTERN> 6.66075 7.21376 0.00000 3.79821 4.15378 FLUC EXTERN> 6.55455 6.41457 0.00000 2.05866 0.00000 FLUC PRESS> 0.00000 185.82336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13148974E-02 2.13148974E-02 E AT STEP 0 : -411.86579 -411.86579 CORR. COEFFICIENT : 0.77774509 0.77774509 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.71791 250.98719 -647.70510 303.97713 DYNA PROP> 21.65461 -394.04812 258.05780 2.66979 317.59991 DYNA INTERN> 95.15020 105.46865 0.00000 28.50138 33.61853 DYNA EXTERN> -162.73718 -476.01145 0.00000 -271.69524 0.00000 DYNA PRESS> 0.00000 -211.73328 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 -396.37666 246.83424 -643.21090 298.94739 DYNA PROP> 21.96943 -394.26304 254.20306 2.11361 327.64417 DYNA INTERN> 90.17063 110.95830 0.00000 28.65546 35.80161 DYNA EXTERN> -165.57938 -475.59026 0.00000 -267.62725 0.00000 DYNA PRESS> 0.00000 -218.42944 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 -396.32665 234.93739 -631.26404 284.53880 DYNA PROP> 22.59526 -394.53374 242.69454 1.79291 592.43657 DYNA INTERN> 83.94358 114.24076 0.00000 35.23264 41.30788 DYNA EXTERN> -170.09228 -459.24975 0.00000 -276.64687 0.00000 DYNA PRESS> 0.00000 -394.95772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.32665 234.93739 -631.26404 284.53880 DYNA PROP> 22.59526 -395.91944 242.69454 0.40721 592.43657 DYNA INTERN> 83.94358 114.24076 0.00000 35.23264 41.30788 DYNA EXTERN> -170.09228 -459.24975 0.00000 -276.64687 0.00000 DYNA PRESS> 0.00000 -394.95772 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 -397.35844 246.37094 -643.72938 298.38627 DYNA PROP> 21.29912 -394.56581 253.21886 2.79263 606.41581 DYNA INTERN> 82.37707 103.03932 0.00000 36.19721 38.04151 DYNA EXTERN> -162.95575 -466.30239 0.00000 -274.12636 0.00000 DYNA PRESS> 0.00000 -404.27721 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 -395.98866 229.46831 -625.45696 277.91505 DYNA PROP> 23.16530 -394.47254 237.56324 1.51611 -19.76072 DYNA INTERN> 98.27485 99.88433 0.00000 40.44680 40.36254 DYNA EXTERN> -155.73374 -480.69012 0.00000 -268.00163 0.00000 DYNA PRESS> 0.00000 13.17381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.98866 229.46831 -625.45696 277.91505 DYNA PROP> 23.16530 -393.44846 237.56324 2.54019 -19.76072 DYNA INTERN> 98.27485 99.88433 0.00000 40.44680 40.36254 DYNA EXTERN> -155.73374 -480.69012 0.00000 -268.00163 0.00000 DYNA PRESS> 0.00000 13.17381 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 -396.09844 226.45258 -622.55102 274.26263 DYNA PROP> 23.46733 -394.37410 234.62801 1.72434 208.14185 DYNA INTERN> 100.97556 105.93470 0.00000 36.65091 39.10201 DYNA EXTERN> -144.76276 -494.61062 0.00000 -265.84082 0.00000 DYNA PRESS> 0.00000 -138.76124 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 -396.39856 246.13848 -642.53705 298.10474 DYNA PROP> 22.36189 -394.12580 253.67357 2.27276 519.37773 DYNA INTERN> 86.58411 108.24402 0.00000 32.42108 40.87098 DYNA EXTERN> -164.88584 -474.47180 0.00000 -271.29961 0.00000 DYNA PRESS> 0.00000 -346.25182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98910 OLD TEMPERATURE - 298.1047 NEW TEMPERATURE - 291.6443 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9968575 VELOCITY : -6.62270376E-15 4.01126137E-15 -5.06323238E-03 ANGULAR MOMENTUM : 65.482676 59.022105 -8.98760080E-11 KINETIC ENERGY : 4.50835939E-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> 629600 1259.20000 -401.78403 240.75302 -642.53705 291.58226 DYNA PROP> 22.36189 -399.27476 248.28691 2.50927 518.75042 DYNA INTERN> 86.58411 108.24402 0.00000 32.42108 40.87098 DYNA EXTERN> -164.88584 -474.47180 0.00000 -271.29961 0.00000 DYNA PRESS> 0.00000 -345.83361 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 -401.82326 241.31461 -643.13787 292.26242 DYNA PROP> 22.33021 -399.76655 248.99926 2.05671 -117.27636 DYNA INTERN> 83.50309 107.40566 0.00000 32.17320 33.14081 DYNA EXTERN> -156.16113 -472.39096 0.00000 -270.80855 0.00000 DYNA PRESS> 0.00000 78.18424 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 -401.01162 235.23430 -636.24592 284.89840 DYNA PROP> 23.40568 -399.69778 243.72717 1.31384 232.61124 DYNA INTERN> 91.84409 118.03549 0.00000 29.60894 34.47135 DYNA EXTERN> -170.55489 -471.71544 0.00000 -267.93546 0.00000 DYNA PRESS> 0.00000 -155.07416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.01162 235.23430 -636.24592 284.89840 DYNA PROP> 23.40568 -398.24707 243.72717 2.76455 232.61124 DYNA INTERN> 91.84409 118.03549 0.00000 29.60894 34.47135 DYNA EXTERN> -170.55489 -471.71544 0.00000 -267.93546 0.00000 DYNA PRESS> 0.00000 -155.07416 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 -401.79844 243.39257 -645.19101 294.77910 DYNA PROP> 22.30276 -399.51448 250.85045 2.28396 245.19181 DYNA INTERN> 83.11925 115.77846 0.00000 29.50247 33.97620 DYNA EXTERN> -167.28787 -474.13444 0.00000 -266.14508 0.00000 DYNA PRESS> 0.00000 -163.46121 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 -402.59477 246.73978 -649.33455 298.83298 DYNA PROP> 21.64090 -399.73400 253.78441 2.86077 588.32337 DYNA INTERN> 89.19270 101.41652 0.00000 31.77003 33.49427 DYNA EXTERN> -151.80230 -480.31294 0.00000 -273.09283 0.00000 DYNA PRESS> 0.00000 -392.21558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.89591 247.95042 -646.84634 300.29923 AVER PROP> 21.78759 -396.46897 255.22882 2.42694 244.82273 AVER INTERN> 84.92247 107.11430 0.00000 33.46669 35.95315 AVER EXTERN> -160.24604 -477.98663 0.00000 -270.07028 0.00000 AVER PRESS> 0.00000 -163.21515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1260.00000 2.62218 8.69350 9.10593 10.52893 FLUC PROP> 0.63622 2.57588 8.44516 0.43435 269.79454 FLUC INTERN> 5.85603 7.04208 0.00000 3.85054 4.01255 FLUC EXTERN> 7.24334 7.34936 0.00000 2.85926 0.00000 FLUC PRESS> 0.00000 179.86302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.54640402E-03 -7.54640402E-03 E AT STEP 0 : -392.69199 -392.69199 CORR. COEFFICIENT : -0.84571454 -0.84571454 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.59477 246.73978 -649.33455 298.83298 DYNA PROP> 21.64090 -397.99801 253.78441 4.59676 588.32337 DYNA INTERN> 89.19270 101.41652 0.00000 31.77003 33.49427 DYNA EXTERN> -151.80230 -480.31294 0.00000 -273.09283 0.00000 DYNA PRESS> 0.00000 -392.21558 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 -402.68640 256.57945 -659.26585 310.75007 DYNA PROP> 21.16252 -399.92767 263.67788 2.75873 711.92339 DYNA INTERN> 85.19092 98.70947 0.00000 31.15490 35.34822 DYNA EXTERN> -161.62844 -473.56655 0.00000 -274.47438 0.00000 DYNA PRESS> 0.00000 -474.61559 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 -403.27891 259.95072 -663.22963 314.83310 DYNA PROP> 20.71700 -400.01014 266.52185 3.26878 229.70270 DYNA INTERN> 75.39265 106.25608 0.00000 31.38029 39.00211 DYNA EXTERN> -163.79454 -477.98980 0.00000 -273.47642 0.00000 DYNA PRESS> 0.00000 -153.13513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.27891 259.95072 -663.22963 314.83310 DYNA PROP> 20.71700 -400.08804 266.52185 3.19087 229.70270 DYNA INTERN> 75.39265 106.25608 0.00000 31.38029 39.00211 DYNA EXTERN> -163.79454 -477.98980 0.00000 -273.47642 0.00000 DYNA PRESS> 0.00000 -153.13513 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 -402.35154 256.84483 -659.19637 311.07148 DYNA PROP> 21.60217 -399.95053 264.24083 2.40101 20.52041 DYNA INTERN> 80.36619 102.59506 0.00000 35.50205 46.35928 DYNA EXTERN> -164.42399 -487.94974 0.00000 -271.64522 0.00000 DYNA PRESS> 0.00000 -13.68027 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 -402.29511 258.23596 -660.53107 312.75631 DYNA PROP> 22.10501 -399.93626 265.72127 2.35885 416.52425 DYNA INTERN> 84.64155 95.66389 0.00000 35.60647 33.38177 DYNA EXTERN> -156.09168 -489.35926 0.00000 -264.37382 0.00000 DYNA PRESS> 0.00000 -277.68283 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.29511 258.23596 -660.53107 312.75631 DYNA PROP> 22.10501 -400.06309 265.72127 2.23203 416.52425 DYNA INTERN> 84.64155 95.66389 0.00000 35.60647 33.38177 DYNA EXTERN> -156.09168 -489.35926 0.00000 -264.37382 0.00000 DYNA PRESS> 0.00000 -277.68283 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 -402.08406 255.02878 -657.11283 308.87200 DYNA PROP> 22.32147 -399.68096 262.61525 2.40310 184.57125 DYNA INTERN> 82.58620 101.23911 0.00000 38.28159 36.91792 DYNA EXTERN> -166.14370 -483.41294 0.00000 -266.58102 0.00000 DYNA PRESS> 0.00000 -123.04750 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 -401.40715 247.21937 -648.62652 299.41383 DYNA PROP> 23.00328 -399.55943 255.34132 1.84772 -190.17875 DYNA INTERN> 87.61815 103.09465 0.00000 35.13959 39.54749 DYNA EXTERN> -157.72112 -489.32099 0.00000 -266.98429 0.00000 DYNA PRESS> 0.00000 126.78583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.40715 247.21937 -648.62652 299.41383 DYNA PROP> 23.00328 -396.70042 255.34132 4.70673 -190.17875 DYNA INTERN> 87.61815 103.09465 0.00000 35.13959 39.54749 DYNA EXTERN> -157.72112 -489.32099 0.00000 -266.98429 0.00000 DYNA PRESS> 0.00000 126.78583 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 -401.92090 244.35334 -646.27424 295.94270 DYNA PROP> 22.03768 -399.66584 252.01207 2.25505 282.21531 DYNA INTERN> 86.71445 117.42356 0.00000 28.49846 36.55545 DYNA EXTERN> -160.94670 -486.85256 0.00000 -267.66688 0.00000 DYNA PRESS> 0.00000 -188.14354 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 -402.49627 242.04000 -644.53628 293.14097 DYNA PROP> 21.96226 -399.76590 249.26303 2.73037 245.13687 DYNA INTERN> 87.81777 108.92238 0.00000 39.72081 32.66176 DYNA EXTERN> -158.07566 -489.56414 0.00000 -266.01919 0.00000 DYNA PRESS> 0.00000 -163.42458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49627 242.04000 -644.53628 293.14097 DYNA PROP> 21.96226 -397.71354 249.26303 4.78274 245.13687 DYNA INTERN> 87.81777 108.92238 0.00000 39.72081 32.66176 DYNA EXTERN> -158.07566 -489.56414 0.00000 -266.01919 0.00000 DYNA PRESS> 0.00000 -163.42458 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 -402.51036 244.66215 -647.17252 296.31671 DYNA PROP> 21.89059 -399.97039 251.92934 2.53997 136.19558 DYNA INTERN> 77.79995 105.53105 0.00000 45.40788 36.34880 DYNA EXTERN> -162.44894 -477.02505 0.00000 -272.78619 0.00000 DYNA PRESS> 0.00000 -90.79705 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 -402.69894 234.56325 -637.26219 284.08568 DYNA PROP> 22.06682 -399.82739 241.72057 2.87154 483.07836 DYNA INTERN> 96.59119 108.38808 0.00000 39.79481 36.16565 DYNA EXTERN> -163.69961 -481.40581 0.00000 -273.09649 0.00000 DYNA PRESS> 0.00000 -322.05224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.30114 247.94548 -650.24662 300.29325 AVER PROP> 21.98932 -399.82677 255.37132 2.47437 250.47457 AVER INTERN> 85.16196 105.26357 0.00000 35.21289 37.01491 AVER EXTERN> -159.78959 -483.45054 0.00000 -269.65981 0.00000 AVER PRESS> 0.00000 -166.98304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1262.00000 0.39670 8.57625 8.80689 10.38692 FLUC PROP> 0.63659 0.14884 8.35001 0.41032 285.64679 FLUC INTERN> 6.26869 6.07798 0.00000 4.01238 4.25714 FLUC EXTERN> 5.57382 6.26499 0.00000 3.21696 0.00000 FLUC PRESS> 0.00000 190.43119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03478495E-04 2.03478495E-04 E AT STEP 0 : -399.92861 -399.92861 CORR. COEFFICIENT : 0.39463382 0.39463382 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.69894 234.56325 -637.26219 284.08568 DYNA PROP> 22.06682 -400.78314 241.72057 1.91580 483.07836 DYNA INTERN> 96.59119 108.38808 0.00000 39.79481 36.16565 DYNA EXTERN> -163.69961 -481.40581 0.00000 -273.09649 0.00000 DYNA PRESS> 0.00000 -322.05224 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 -402.50999 251.22557 -653.73556 304.26585 DYNA PROP> 21.51823 -399.92804 258.43913 2.58195 452.34132 DYNA INTERN> 77.71140 104.06642 0.00000 43.29547 40.09679 DYNA EXTERN> -164.47711 -480.21395 0.00000 -274.21458 0.00000 DYNA PRESS> 0.00000 -301.56088 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 -402.38608 243.44586 -645.83193 294.84363 DYNA PROP> 22.27628 -400.03013 251.02766 2.35595 254.99144 DYNA INTERN> 84.13198 107.15903 0.00000 29.58733 44.46618 DYNA EXTERN> -153.78639 -485.59652 0.00000 -271.79354 0.00000 DYNA PRESS> 0.00000 -169.99430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.38608 243.44586 -645.83193 294.84363 DYNA PROP> 22.27628 -400.34830 251.02766 2.03778 254.99144 DYNA INTERN> 84.13198 107.15903 0.00000 29.58733 44.46618 DYNA EXTERN> -153.78639 -485.59652 0.00000 -271.79354 0.00000 DYNA PRESS> 0.00000 -169.99430 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 -402.38237 247.65909 -650.04146 299.94639 DYNA PROP> 22.80336 -399.96230 255.47129 2.42007 113.70023 DYNA INTERN> 88.05443 105.90544 0.00000 33.00836 28.25244 DYNA EXTERN> -160.73413 -475.62572 0.00000 -268.90227 0.00000 DYNA PRESS> 0.00000 -75.80016 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 -402.77506 251.93052 -654.70558 305.11962 DYNA PROP> 21.68755 -399.77731 259.09991 2.99775 184.07393 DYNA INTERN> 81.10244 104.15633 0.00000 39.68427 32.24596 DYNA EXTERN> -160.20680 -483.25925 0.00000 -268.42854 0.00000 DYNA PRESS> 0.00000 -122.71596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.77506 251.93052 -654.70558 305.11962 DYNA PROP> 21.68755 -399.84277 259.09991 2.93228 184.07393 DYNA INTERN> 81.10244 104.15633 0.00000 39.68427 32.24596 DYNA EXTERN> -160.20680 -483.25925 0.00000 -268.42854 0.00000 DYNA PRESS> 0.00000 -122.71596 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 -401.63931 231.24173 -632.88104 280.06290 DYNA PROP> 23.58533 -399.86791 239.73360 1.77140 193.05796 DYNA INTERN> 97.71648 111.30241 0.00000 45.33519 31.09862 DYNA EXTERN> -163.85677 -487.71320 0.00000 -266.76376 0.00000 DYNA PRESS> 0.00000 -128.70531 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 -403.00760 253.29585 -656.30345 306.77322 DYNA PROP> 21.52828 -399.95155 260.33714 3.05605 288.38201 DYNA INTERN> 83.03098 108.17251 0.00000 40.84269 29.56360 DYNA EXTERN> -163.75895 -484.51584 0.00000 -269.63843 0.00000 DYNA PRESS> 0.00000 -192.25467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00760 253.29585 -656.30345 306.77322 DYNA PROP> 21.52828 -401.31615 260.33714 1.69144 288.38201 DYNA INTERN> 83.03098 108.17251 0.00000 40.84269 29.56360 DYNA EXTERN> -163.75895 -484.51584 0.00000 -269.63843 0.00000 DYNA PRESS> 0.00000 -192.25467 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 -403.22905 249.66562 -652.89467 302.37655 DYNA PROP> 20.78181 -399.96100 256.35606 3.26805 528.45646 DYNA INTERN> 76.90830 113.25776 0.00000 38.17366 30.64150 DYNA EXTERN> -164.28302 -475.79264 0.00000 -271.80023 0.00000 DYNA PRESS> 0.00000 -352.30431 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 -402.28730 241.66718 -643.95448 292.68943 DYNA PROP> 22.40278 -399.92800 249.16356 2.35931 572.79998 DYNA INTERN> 88.28948 116.66886 0.00000 35.53301 31.35290 DYNA EXTERN> -161.08042 -482.48511 0.00000 -272.23322 0.00000 DYNA PRESS> 0.00000 -381.86665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.28730 241.66718 -643.95448 292.68943 DYNA PROP> 22.40278 -399.09990 249.16356 3.18740 572.79998 DYNA INTERN> 88.28948 116.66886 0.00000 35.53301 31.35290 DYNA EXTERN> -161.08042 -482.48511 0.00000 -272.23322 0.00000 DYNA PRESS> 0.00000 -381.86665 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 -402.44306 244.79990 -647.24296 296.48355 DYNA PROP> 21.60938 -399.75062 252.01565 2.69244 427.38320 DYNA INTERN> 94.47177 109.85829 0.00000 27.22506 32.20114 DYNA EXTERN> -154.62263 -485.69415 0.00000 -270.68245 0.00000 DYNA PRESS> 0.00000 -284.92213 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 -401.53323 243.90860 -645.44183 295.40407 DYNA PROP> 22.65381 -399.81274 251.78261 1.72050 202.57466 DYNA INTERN> 92.18331 107.05474 0.00000 38.26170 33.97272 DYNA EXTERN> -168.07975 -477.79923 0.00000 -271.03534 0.00000 DYNA PRESS> 0.00000 -135.04977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.38111 247.68888 -650.06999 299.98247 AVER PROP> 22.10095 -399.88161 255.18722 2.49950 252.42103 AVER INTERN> 86.39097 107.81005 0.00000 35.40188 34.23198 AVER EXTERN> -161.87983 -481.59669 0.00000 -270.42834 0.00000 AVER PRESS> 0.00000 -168.28069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1264.00000 0.43602 8.82081 9.09517 10.68311 FLUC PROP> 0.70888 0.09286 8.55855 0.46962 261.46216 FLUC INTERN> 6.41399 7.12887 0.00000 4.23385 4.15235 FLUC EXTERN> 6.31143 5.37895 0.00000 2.24540 0.00000 FLUC PRESS> 0.00000 174.30811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56361979E-05 1.56361979E-05 E AT STEP 0 : -399.88944 -399.88944 CORR. COEFFICIENT : 4.86073824E-02 4.86073824E-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> 632000 1264.00000 -401.53323 243.90860 -645.44183 295.40407 DYNA PROP> 22.65381 -397.34583 251.78261 4.18740 202.57466 DYNA INTERN> 92.18331 107.05474 0.00000 38.26170 33.97272 DYNA EXTERN> -168.07975 -477.79923 0.00000 -271.03534 0.00000 DYNA PRESS> 0.00000 -135.04977 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 -402.55876 248.85605 -651.41480 301.39605 DYNA PROP> 21.03895 -399.74604 255.72267 2.81272 602.30919 DYNA INTERN> 81.99305 113.39410 0.00000 31.02186 34.67187 DYNA EXTERN> -169.08365 -469.25874 0.00000 -274.15330 0.00000 DYNA PRESS> 0.00000 -401.53946 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 -402.03028 257.97916 -660.00944 312.44529 DYNA PROP> 22.54910 -399.79017 265.63857 2.24011 111.05154 DYNA INTERN> 85.57600 108.67112 0.00000 30.66500 38.27109 DYNA EXTERN> -161.23740 -490.32772 0.00000 -271.62754 0.00000 DYNA PRESS> 0.00000 -74.03436 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> 632200 1264.40000 -402.03028 257.97916 -660.00944 312.44529 DYNA PROP> 22.54910 -401.07522 265.63857 0.95507 111.05154 DYNA INTERN> 85.57600 108.67112 0.00000 30.66500 38.27109 DYNA EXTERN> -161.23740 -490.32772 0.00000 -271.62754 0.00000 DYNA PRESS> 0.00000 -74.03436 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 -402.81699 248.54787 -651.36486 301.02281 DYNA PROP> 21.30720 -399.86343 255.34621 2.95356 -256.50757 DYNA INTERN> 74.05341 110.86190 0.00000 32.99568 37.34960 DYNA EXTERN> -160.89728 -477.87552 0.00000 -267.85265 0.00000 DYNA PRESS> 0.00000 171.00505 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 -401.54595 239.12248 -640.66842 289.60747 DYNA PROP> 23.76752 -400.19224 247.42349 1.35370 600.58947 DYNA INTERN> 95.87658 116.01929 0.00000 37.33307 38.73367 DYNA EXTERN> -173.94822 -480.67012 0.00000 -274.01270 0.00000 DYNA PRESS> 0.00000 -400.39298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98927 OLD TEMPERATURE - 289.6075 NEW TEMPERATURE - 283.4279 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7223640 VELOCITY : 1.99950691E-15 1.08134485E-14 -8.34473083E-03 ANGULAR MOMENTUM : 32.494407 267.21018 4.00473052E-10 KINETIC ENERGY : 0.12245809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.83428 233.83414 -640.66842 283.20263 DYNA PROP> 23.76752 -404.06783 242.13424 2.76645 600.04863 DYNA INTERN> 95.87658 116.01929 0.00000 37.33307 38.73367 DYNA EXTERN> -173.94822 -480.67012 0.00000 -274.01270 0.00000 DYNA PRESS> 0.00000 -400.03242 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 -407.96622 239.12075 -647.08697 289.60539 DYNA PROP> 21.03937 -405.42362 245.91233 2.54260 -589.33599 DYNA INTERN> 77.97202 101.31298 0.00000 38.24157 35.01127 DYNA EXTERN> -156.75619 -469.27860 0.00000 -273.59003 0.00000 DYNA PRESS> 0.00000 392.89066 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 -407.12036 236.97335 -644.09372 287.00461 DYNA PROP> 22.44460 -405.44649 244.65762 1.67387 341.79910 DYNA INTERN> 86.47237 110.64931 0.00000 32.45744 38.34041 DYNA EXTERN> -162.50862 -475.95337 0.00000 -273.55125 0.00000 DYNA PRESS> 0.00000 -227.86607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12036 236.97335 -644.09372 287.00461 DYNA PROP> 22.44460 -405.13622 244.65762 1.98415 341.79910 DYNA INTERN> 86.47237 110.64931 0.00000 32.45744 38.34041 DYNA EXTERN> -162.50862 -475.95337 0.00000 -273.55125 0.00000 DYNA PRESS> 0.00000 -227.86607 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 -407.75973 251.15337 -658.91309 304.17840 DYNA PROP> 21.22784 -405.34474 257.90052 2.41499 473.30572 DYNA INTERN> 82.63069 96.61999 0.00000 35.83090 41.41337 DYNA EXTERN> -159.84895 -484.67397 0.00000 -270.88513 0.00000 DYNA PRESS> 0.00000 -315.53715 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 -407.86489 253.94371 -661.80859 307.55785 DYNA PROP> 20.81681 -405.35607 260.44498 2.50882 455.40766 DYNA INTERN> 74.88232 97.86994 0.00000 32.20883 41.58766 DYNA EXTERN> -155.63695 -483.12376 0.00000 -269.59664 0.00000 DYNA PRESS> 0.00000 -303.60511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.86489 253.94371 -661.80859 307.55785 DYNA PROP> 20.81681 -406.71295 260.44498 1.15193 455.40766 DYNA INTERN> 74.88232 97.86994 0.00000 32.20883 41.58766 DYNA EXTERN> -155.63695 -483.12376 0.00000 -269.59664 0.00000 DYNA PRESS> 0.00000 -303.60511 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 -407.38706 224.24764 -631.63470 271.59217 DYNA PROP> 20.83449 -405.24197 231.09620 2.14509 85.44794 DYNA INTERN> 66.91434 118.17771 0.00000 44.64860 42.98784 DYNA EXTERN> -157.64841 -474.88876 0.00000 -271.82601 0.00000 DYNA PRESS> 0.00000 -56.96530 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 -408.00520 251.36833 -659.37352 304.43874 DYNA PROP> 19.98321 -405.24779 257.72566 2.75741 436.77421 DYNA INTERN> 75.97459 101.00071 0.00000 47.92735 33.01677 DYNA EXTERN> -160.89266 -483.80819 0.00000 -272.59210 0.00000 DYNA PRESS> 0.00000 -291.18281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.49617 245.69795 -651.19413 297.57120 AVER PROP> 21.45483 -403.14496 252.75191 2.35121 256.90566 AVER INTERN> 82.82415 108.33445 0.00000 35.60700 37.30522 AVER EXTERN> -163.04389 -480.00491 0.00000 -272.21614 0.00000 AVER PRESS> 0.00000 -171.27044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1266.00000 2.67184 9.33424 9.09367 11.30494 FLUC PROP> 0.80517 2.70225 9.17985 0.45276 264.11754 FLUC INTERN> 6.98614 6.87353 0.00000 4.76165 5.04461 FLUC EXTERN> 7.01223 6.51618 0.00000 2.01219 0.00000 FLUC PRESS> 0.00000 176.07836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.90816336E-03 -7.90816336E-03 E AT STEP 0 : -399.18693 -399.18693 CORR. COEFFICIENT : -0.84481021 -0.84481021 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.00520 251.36833 -659.37352 304.43874 DYNA PROP> 19.98321 -407.32653 257.72566 0.67867 436.77421 DYNA INTERN> 75.97459 101.00071 0.00000 47.92735 33.01677 DYNA EXTERN> -160.89266 -483.80819 0.00000 -272.59210 0.00000 DYNA PRESS> 0.00000 -291.18281 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 -407.47805 239.22216 -646.70021 289.72820 DYNA PROP> 21.28261 -405.25781 246.27954 2.22024 -54.49498 DYNA INTERN> 75.71913 124.02223 0.00000 33.29769 32.66533 DYNA EXTERN> -157.05649 -482.41049 0.00000 -272.93762 0.00000 DYNA PRESS> 0.00000 36.32998 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 -407.69752 247.97317 -655.67069 300.32678 DYNA PROP> 21.34907 -405.25046 254.92628 2.44706 648.82594 DYNA INTERN> 79.63564 112.69011 0.00000 26.26192 36.83824 DYNA EXTERN> -159.34996 -482.13163 0.00000 -269.61502 0.00000 DYNA PRESS> 0.00000 -432.55063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.69752 247.97317 -655.67069 300.32678 DYNA PROP> 21.34907 -406.97195 254.92628 0.72557 648.82594 DYNA INTERN> 79.63564 112.69011 0.00000 26.26192 36.83824 DYNA EXTERN> -159.34996 -482.13163 0.00000 -269.61502 0.00000 DYNA PRESS> 0.00000 -432.55063 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 -406.38299 236.87284 -643.25583 286.88287 DYNA PROP> 22.75534 -405.27806 244.92433 1.10494 55.71696 DYNA INTERN> 95.38083 108.85901 0.00000 35.12160 32.67620 DYNA EXTERN> -163.51279 -484.87115 0.00000 -266.90952 0.00000 DYNA PRESS> 0.00000 -37.14464 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 -407.54976 238.42512 -645.97488 288.76288 DYNA PROP> 21.30446 -405.23407 245.36076 2.31569 304.48513 DYNA INTERN> 84.30042 102.73124 0.00000 36.58086 43.62758 DYNA EXTERN> -166.50108 -477.13801 0.00000 -269.57589 0.00000 DYNA PRESS> 0.00000 -202.99009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54976 238.42512 -645.97488 288.76288 DYNA PROP> 21.30446 -408.38883 245.36076 -0.83907 304.48513 DYNA INTERN> 84.30042 102.73124 0.00000 36.58086 43.62758 DYNA EXTERN> -166.50108 -477.13801 0.00000 -269.57589 0.00000 DYNA PRESS> 0.00000 -202.99009 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 -407.60567 246.21798 -653.82365 298.20102 DYNA PROP> 22.19179 -405.45164 253.52710 2.15403 394.00281 DYNA INTERN> 96.18344 93.98339 0.00000 32.01846 32.02790 DYNA EXTERN> -162.97557 -469.90861 0.00000 -275.15268 0.00000 DYNA PRESS> 0.00000 -262.66854 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 -408.33813 262.50549 -670.84362 317.92725 DYNA PROP> 20.99222 -405.21348 269.22192 3.12465 198.19276 DYNA INTERN> 67.81166 105.87661 0.00000 30.91266 37.85470 DYNA EXTERN> -156.84853 -480.25346 0.00000 -276.19726 0.00000 DYNA PRESS> 0.00000 -132.12851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.33813 262.50549 -670.84362 317.92725 DYNA PROP> 20.99222 -405.71424 269.22192 2.62388 198.19276 DYNA INTERN> 67.81166 105.87661 0.00000 30.91266 37.85470 DYNA EXTERN> -156.84853 -480.25346 0.00000 -276.19726 0.00000 DYNA PRESS> 0.00000 -132.12851 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 -408.40251 251.39126 -659.79377 304.46652 DYNA PROP> 20.18803 -404.90899 257.73244 3.49352 287.61654 DYNA INTERN> 71.43276 100.92132 0.00000 30.71961 34.95131 DYNA EXTERN> -148.45765 -479.30374 0.00000 -270.05738 0.00000 DYNA PRESS> 0.00000 -191.74436 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 -407.82116 253.08360 -660.90475 306.51615 DYNA PROP> 21.38898 -404.99944 259.93050 2.82171 459.93736 DYNA INTERN> 86.67119 106.75095 0.00000 31.45517 29.28485 DYNA EXTERN> -168.15298 -477.62626 0.00000 -269.28770 0.00000 DYNA PRESS> 0.00000 -306.62491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82116 253.08360 -660.90475 306.51615 DYNA PROP> 21.38898 -407.22188 259.93050 0.59928 459.93736 DYNA INTERN> 86.67119 106.75095 0.00000 31.45517 29.28485 DYNA EXTERN> -168.15298 -477.62626 0.00000 -269.28770 0.00000 DYNA PRESS> 0.00000 -306.62491 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 -407.68165 253.34200 -661.02365 306.82911 DYNA PROP> 21.43533 -405.02674 260.40752 2.65491 197.33928 DYNA INTERN> 79.98929 115.65197 0.00000 36.77158 32.94905 DYNA EXTERN> -171.51712 -483.26975 0.00000 -271.59867 0.00000 DYNA PRESS> 0.00000 -131.55952 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 -407.45795 245.06041 -652.51836 296.79906 DYNA PROP> 21.44847 -405.12911 252.47552 2.32883 -48.81715 DYNA INTERN> 76.62507 118.38327 0.00000 31.89975 38.15160 DYNA EXTERN> -168.90604 -479.19994 0.00000 -269.47205 0.00000 DYNA PRESS> 0.00000 32.54477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.55294 245.63457 -653.18750 297.49443 AVER PROP> 21.62819 -405.17332 252.77443 2.37962 267.91328 AVER INTERN> 84.55298 105.41569 0.00000 34.48387 36.03901 AVER EXTERN> -162.50594 -480.15360 0.00000 -271.01950 0.00000 AVER PRESS> 0.00000 -178.60885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1268.00000 0.40892 8.89444 9.14957 10.77228 FLUC PROP> 0.68402 0.12147 8.65343 0.43591 273.54712 FLUC INTERN> 6.43972 7.65539 0.00000 5.11849 4.57889 FLUC EXTERN> 7.71072 8.46094 0.00000 2.70409 0.00000 FLUC PRESS> 0.00000 182.36474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.23622187E-04 2.23622187E-04 E AT STEP 0 : -405.28524 -405.28524 CORR. COEFFICIENT : 0.53145760 0.53145760 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.45795 245.06041 -652.51836 296.79906 DYNA PROP> 21.44847 -405.83908 252.47552 1.61886 -48.81715 DYNA INTERN> 76.62507 118.38327 0.00000 31.89975 38.15160 DYNA EXTERN> -168.90604 -479.19994 0.00000 -269.47205 0.00000 DYNA PRESS> 0.00000 32.54477 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 -407.33171 246.85470 -654.18642 298.97217 DYNA PROP> 21.89813 -405.09653 254.41120 2.23518 256.58558 DYNA INTERN> 82.63674 110.42355 0.00000 32.39378 40.68020 DYNA EXTERN> -167.16689 -486.78432 0.00000 -266.36947 0.00000 DYNA PRESS> 0.00000 -171.05705 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 -407.63894 244.23136 -651.87030 295.79497 DYNA PROP> 21.64160 -404.98833 251.31958 2.65061 -377.17674 DYNA INTERN> 78.06712 107.50357 0.00000 41.98991 31.61662 DYNA EXTERN> -156.95497 -487.81498 0.00000 -266.27756 0.00000 DYNA PRESS> 0.00000 251.45116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.63894 244.23136 -651.87030 295.79497 DYNA PROP> 21.64160 -405.36042 251.31958 2.27852 -377.17674 DYNA INTERN> 78.06712 107.50357 0.00000 41.98991 31.61662 DYNA EXTERN> -156.95497 -487.81498 0.00000 -266.27756 0.00000 DYNA PRESS> 0.00000 251.45116 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 -406.59503 235.88780 -642.48283 285.68987 DYNA PROP> 23.22280 -405.26955 244.10573 1.32548 462.97750 DYNA INTERN> 96.01721 105.51478 0.00000 40.42903 32.82188 DYNA EXTERN> -161.04476 -486.52714 0.00000 -269.69382 0.00000 DYNA PRESS> 0.00000 -308.65167 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 -407.85719 252.99308 -660.85027 306.40652 DYNA PROP> 21.97924 -405.02505 260.06883 2.83214 310.38342 DYNA INTERN> 74.61273 104.89851 0.00000 33.24244 39.31573 DYNA EXTERN> -159.44578 -482.35892 0.00000 -271.11497 0.00000 DYNA PRESS> 0.00000 -206.92228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.85719 252.99308 -660.85027 306.40652 DYNA PROP> 21.97924 -404.59550 260.06883 3.26169 310.38342 DYNA INTERN> 74.61273 104.89851 0.00000 33.24244 39.31573 DYNA EXTERN> -159.44578 -482.35892 0.00000 -271.11497 0.00000 DYNA PRESS> 0.00000 -206.92228 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 -407.22179 239.71896 -646.94075 290.32989 DYNA PROP> 22.18160 -404.88286 247.12872 2.33893 111.96131 DYNA INTERN> 80.01654 108.88808 0.00000 29.17798 40.83101 DYNA EXTERN> -153.10892 -479.44617 0.00000 -273.29926 0.00000 DYNA PRESS> 0.00000 -74.64087 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 -407.27119 245.64738 -652.91857 297.50996 DYNA PROP> 21.55322 -404.97862 252.92915 2.29257 371.93165 DYNA INTERN> 78.17709 116.23746 0.00000 27.85094 33.52608 DYNA EXTERN> -157.89815 -478.96677 0.00000 -271.84522 0.00000 DYNA PRESS> 0.00000 -247.95443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.27119 245.64738 -652.91857 297.50996 DYNA PROP> 21.55322 -405.90283 252.92915 1.36835 371.93165 DYNA INTERN> 78.17709 116.23746 0.00000 27.85094 33.52608 DYNA EXTERN> -157.89815 -478.96677 0.00000 -271.84522 0.00000 DYNA PRESS> 0.00000 -247.95443 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 -407.34882 235.94129 -643.29011 285.75465 DYNA PROP> 21.61071 -404.88576 243.14546 2.46306 785.94409 DYNA INTERN> 98.13926 110.18032 0.00000 29.01432 33.95933 DYNA EXTERN> -165.73622 -476.45621 0.00000 -272.39091 0.00000 DYNA PRESS> 0.00000 -523.96273 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 -407.12244 241.38910 -648.51154 292.35263 DYNA PROP> 22.01785 -404.94053 248.75835 2.18192 -88.26932 DYNA INTERN> 85.21686 108.94873 0.00000 33.49022 36.16738 DYNA EXTERN> -158.92655 -482.38278 0.00000 -271.02541 0.00000 DYNA PRESS> 0.00000 58.84621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12244 241.38910 -648.51154 292.35263 DYNA PROP> 22.01785 -406.24637 248.75835 0.87607 -88.26932 DYNA INTERN> 85.21686 108.94873 0.00000 33.49022 36.16738 DYNA EXTERN> -158.92655 -482.38278 0.00000 -271.02541 0.00000 DYNA PRESS> 0.00000 58.84621 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 -407.56150 240.37241 -647.93391 291.12130 DYNA PROP> 21.96676 -405.07565 247.60023 2.48584 429.89568 DYNA INTERN> 83.62613 105.29398 0.00000 40.54056 34.18175 DYNA EXTERN> -165.81279 -472.68194 0.00000 -273.08159 0.00000 DYNA PRESS> 0.00000 -286.59712 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 -406.80111 242.36244 -649.16356 293.53148 DYNA PROP> 23.13250 -405.13988 250.37611 1.66123 1092.84868 DYNA INTERN> 90.86133 101.91442 0.00000 42.61102 34.65987 DYNA EXTERN> -175.86223 -469.24776 0.00000 -274.10021 0.00000 DYNA PRESS> 0.00000 -728.56579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.44073 244.33325 -651.77397 295.91837 AVER PROP> 21.66761 -405.01055 251.62530 2.43018 240.41156 AVER INTERN> 83.15105 108.60146 0.00000 33.94850 35.98915 AVER EXTERN> -161.49405 -481.05922 0.00000 -270.91087 0.00000 AVER PRESS> 0.00000 -160.27437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1270.00000 0.39175 8.55548 8.80711 10.36177 FLUC PROP> 0.63458 0.11152 8.32980 0.40856 287.99518 FLUC INTERN> 6.46074 6.40321 0.00000 5.09098 4.44389 FLUC EXTERN> 6.27307 8.29753 0.00000 2.44789 0.00000 FLUC PRESS> 0.00000 191.99679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80919611E-04 1.80919611E-04 E AT STEP 0 : -405.10110 -405.10110 CORR. COEFFICIENT : 0.46832988 0.46832988 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.80111 242.36244 -649.16356 293.53148 DYNA PROP> 23.13250 -405.25543 250.37611 1.54569 1092.84868 DYNA INTERN> 90.86133 101.91442 0.00000 42.61102 34.65987 DYNA EXTERN> -175.86223 -469.24776 0.00000 -274.10021 0.00000 DYNA PRESS> 0.00000 -728.56579 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 -407.21769 240.83085 -648.04854 291.67653 DYNA PROP> 22.32480 -405.07590 248.47136 2.14179 112.99385 DYNA INTERN> 86.76901 102.22431 0.00000 34.27287 32.18544 DYNA EXTERN> -153.02341 -483.15025 0.00000 -267.32651 0.00000 DYNA PRESS> 0.00000 -75.32923 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 -406.49762 228.82144 -635.31906 277.13161 DYNA PROP> 23.35711 -405.36461 237.17411 1.13301 540.66084 DYNA INTERN> 99.90966 116.04386 0.00000 38.30517 34.37580 DYNA EXTERN> -169.95702 -480.41547 0.00000 -273.58106 0.00000 DYNA PRESS> 0.00000 -360.44056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.49762 228.82144 -635.31906 277.13161 DYNA PROP> 23.35711 -400.44936 237.17411 6.04826 540.66084 DYNA INTERN> 99.90966 116.04386 0.00000 38.30517 34.37580 DYNA EXTERN> -169.95702 -480.41547 0.00000 -273.58106 0.00000 DYNA PRESS> 0.00000 -360.44056 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 -407.74167 239.12181 -646.86348 289.60667 DYNA PROP> 21.89158 -405.09385 246.26292 2.64782 -12.35613 DYNA INTERN> 92.80240 99.23570 0.00000 37.81059 37.01492 DYNA EXTERN> -158.19354 -486.74855 0.00000 -268.78501 0.00000 DYNA PRESS> 0.00000 8.23742 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 -407.45129 240.13845 -647.58975 290.83795 DYNA PROP> 22.18865 -405.04442 247.58574 2.40687 23.62945 DYNA INTERN> 83.99733 110.15159 0.00000 33.76406 36.33788 DYNA EXTERN> -159.77273 -485.51919 0.00000 -266.54870 0.00000 DYNA PRESS> 0.00000 -15.75297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.45129 240.13845 -647.58975 290.83795 DYNA PROP> 22.18865 -406.46625 247.58574 0.98505 23.62945 DYNA INTERN> 83.99733 110.15159 0.00000 33.76406 36.33788 DYNA EXTERN> -159.77273 -485.51919 0.00000 -266.54870 0.00000 DYNA PRESS> 0.00000 -15.75297 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 -407.56156 246.56433 -654.12589 298.62049 DYNA PROP> 21.18247 -405.06939 253.77627 2.49217 88.36564 DYNA INTERN> 75.37474 110.58375 0.00000 36.45069 38.84838 DYNA EXTERN> -167.45112 -478.32770 0.00000 -269.60462 0.00000 DYNA PRESS> 0.00000 -58.91043 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 -408.03039 233.59215 -641.62253 282.90954 DYNA PROP> 20.71532 -405.03747 240.45932 2.99292 50.49240 DYNA INTERN> 80.88311 111.49314 0.00000 28.80256 41.65718 DYNA EXTERN> -166.95233 -468.22776 0.00000 -269.27843 0.00000 DYNA PRESS> 0.00000 -33.66160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.03039 233.59215 -641.62253 282.90954 DYNA PROP> 20.71532 -404.23308 240.45932 3.79731 50.49240 DYNA INTERN> 80.88311 111.49314 0.00000 28.80256 41.65718 DYNA EXTERN> -166.95233 -468.22776 0.00000 -269.27843 0.00000 DYNA PRESS> 0.00000 -33.66160 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 -406.88320 245.27605 -652.15925 297.06022 DYNA PROP> 22.25402 -404.86080 252.95444 2.02240 706.65971 DYNA INTERN> 93.54248 107.57638 0.00000 33.99692 34.04446 DYNA EXTERN> -174.81384 -476.62670 0.00000 -269.87894 0.00000 DYNA PRESS> 0.00000 -471.10647 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 -407.50783 257.60174 -665.10958 311.98819 DYNA PROP> 21.06115 -404.71558 264.53817 2.79225 503.15451 DYNA INTERN> 85.43008 101.60804 0.00000 36.28091 26.55630 DYNA EXTERN> -165.81999 -482.14825 0.00000 -267.01666 0.00000 DYNA PRESS> 0.00000 -335.43634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.50783 257.60174 -665.10958 311.98819 DYNA PROP> 21.06115 -405.44113 264.53817 2.06670 503.15451 DYNA INTERN> 85.43008 101.60804 0.00000 36.28091 26.55630 DYNA EXTERN> -165.81999 -482.14825 0.00000 -267.01666 0.00000 DYNA PRESS> 0.00000 -335.43634 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 -407.53030 240.89219 -648.42248 291.75081 DYNA PROP> 21.11646 -404.94724 248.08599 2.58306 63.52023 DYNA INTERN> 69.24644 122.51483 0.00000 34.47694 40.44443 DYNA EXTERN> -168.80890 -478.09798 0.00000 -268.19825 0.00000 DYNA PRESS> 0.00000 -42.34682 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 -407.88493 244.61440 -652.49933 296.25889 DYNA PROP> 21.11458 -404.87763 251.26077 3.00730 48.37735 DYNA INTERN> 78.90624 114.77154 0.00000 30.95623 34.34326 DYNA EXTERN> -164.55337 -478.47409 0.00000 -268.44915 0.00000 DYNA PRESS> 0.00000 -32.25157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.46623 244.30925 -651.77548 295.88931 AVER PROP> 21.67653 -405.03025 251.61344 2.43598 251.27692 AVER INTERN> 83.51932 107.58029 0.00000 34.55398 35.69718 AVER EXTERN> -163.48456 -480.51456 0.00000 -269.12713 0.00000 AVER PRESS> 0.00000 -167.51795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1272.00000 0.46109 8.93909 9.24523 10.82637 FLUC PROP> 0.72272 0.15432 8.66118 0.48042 264.88365 FLUC INTERN> 6.67490 7.12055 0.00000 4.00382 4.24803 FLUC EXTERN> 7.47725 6.95328 0.00000 1.89366 0.00000 FLUC PRESS> 0.00000 176.58910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.13202749E-04 3.13202749E-04 E AT STEP 0 : -405.18701 -405.18701 CORR. COEFFICIENT : 0.58587811 0.58587811 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.88493 244.61440 -652.49933 296.25889 DYNA PROP> 21.11458 -405.48816 251.26077 2.39676 48.37735 DYNA INTERN> 78.90624 114.77154 0.00000 30.95623 34.34326 DYNA EXTERN> -164.55337 -478.47409 0.00000 -268.44915 0.00000 DYNA PRESS> 0.00000 -32.25157 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 -407.27545 243.47623 -650.75168 294.88042 DYNA PROP> 21.54146 -405.08858 250.70189 2.18686 303.44096 DYNA INTERN> 81.32215 108.81566 0.00000 41.31438 34.65617 DYNA EXTERN> -163.04721 -485.09330 0.00000 -268.71954 0.00000 DYNA PRESS> 0.00000 -202.29397 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 -407.78559 238.05879 -645.84438 288.31921 DYNA PROP> 21.26341 -405.25062 245.04338 2.53496 23.40880 DYNA INTERN> 80.30268 114.26440 0.00000 42.86747 38.86947 DYNA EXTERN> -169.61329 -487.90102 0.00000 -264.63409 0.00000 DYNA PRESS> 0.00000 -15.60587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.78559 238.05879 -645.84438 288.31921 DYNA PROP> 21.26341 -406.47617 245.04338 1.30942 23.40880 DYNA INTERN> 80.30268 114.26440 0.00000 42.86747 38.86947 DYNA EXTERN> -169.61329 -487.90102 0.00000 -264.63409 0.00000 DYNA PRESS> 0.00000 -15.60587 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 -406.95675 233.57378 -640.53053 282.88730 DYNA PROP> 22.00251 -405.18833 241.34229 1.76842 172.51176 DYNA INTERN> 85.47346 114.46478 0.00000 38.78491 33.33550 DYNA EXTERN> -166.51808 -478.36317 0.00000 -267.70793 0.00000 DYNA PRESS> 0.00000 -115.00784 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 -406.87256 231.81395 -638.68651 280.75592 DYNA PROP> 22.02386 -405.12183 239.41924 1.75073 187.76875 DYNA INTERN> 79.07689 115.10499 0.00000 37.35805 39.16513 DYNA EXTERN> -161.01836 -484.93449 0.00000 -263.43871 0.00000 DYNA PRESS> 0.00000 -125.17917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87256 231.81395 -638.68651 280.75592 DYNA PROP> 22.02386 -403.41999 239.41924 3.45257 187.76875 DYNA INTERN> 79.07689 115.10499 0.00000 37.35805 39.16513 DYNA EXTERN> -161.01836 -484.93449 0.00000 -263.43871 0.00000 DYNA PRESS> 0.00000 -125.17917 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 -407.73397 255.65301 -663.38698 309.62803 DYNA PROP> 21.27813 -404.93817 262.41831 2.79580 158.46427 DYNA INTERN> 80.07739 103.68123 0.00000 39.83307 34.40940 DYNA EXTERN> -167.44590 -489.67650 0.00000 -264.26567 0.00000 DYNA PRESS> 0.00000 -105.64285 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 -407.42494 249.17795 -656.60290 301.78592 DYNA PROP> 21.66789 -404.90598 256.20965 2.51896 21.71776 DYNA INTERN> 86.69547 115.77022 0.00000 27.02387 32.52368 DYNA EXTERN> -164.55102 -494.42284 0.00000 -259.64227 0.00000 DYNA PRESS> 0.00000 -14.47851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42494 249.17795 -656.60290 301.78592 DYNA PROP> 21.66789 -407.26030 256.20965 0.16464 21.71776 DYNA INTERN> 86.69547 115.77022 0.00000 27.02387 32.52368 DYNA EXTERN> -164.55102 -494.42284 0.00000 -259.64227 0.00000 DYNA PRESS> 0.00000 -14.47851 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 -406.66340 236.27267 -642.93607 286.15599 DYNA PROP> 21.38357 -405.00155 243.87771 1.66185 372.05571 DYNA INTERN> 86.74631 121.50392 0.00000 39.71814 37.60142 DYNA EXTERN> -178.56840 -483.28990 0.00000 -266.64756 0.00000 DYNA PRESS> 0.00000 -248.03714 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 -407.82370 261.52216 -669.34586 316.73631 DYNA PROP> 20.20302 -404.90103 268.17358 2.92267 164.24601 DYNA INTERN> 73.07663 103.49989 0.00000 34.88301 34.59853 DYNA EXTERN> -167.03669 -478.12703 0.00000 -270.24019 0.00000 DYNA PRESS> 0.00000 -109.49734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82370 261.52216 -669.34586 316.73631 DYNA PROP> 20.20302 -404.05807 268.17358 3.76563 164.24601 DYNA INTERN> 73.07663 103.49989 0.00000 34.88301 34.59853 DYNA EXTERN> -167.03669 -478.12703 0.00000 -270.24019 0.00000 DYNA PRESS> 0.00000 -109.49734 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 -407.16517 233.76176 -640.92693 283.11497 DYNA PROP> 21.81225 -405.02168 241.06877 2.14349 397.94724 DYNA INTERN> 82.15771 112.04346 0.00000 36.39713 44.72736 DYNA EXTERN> -163.27947 -480.55596 0.00000 -272.41717 0.00000 DYNA PRESS> 0.00000 -265.29816 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 -407.84846 250.77661 -658.62506 303.72209 DYNA PROP> 21.07297 -405.10168 257.54496 2.74678 235.52902 DYNA INTERN> 80.89808 110.93878 0.00000 28.04161 36.95677 DYNA EXTERN> -172.41972 -474.26491 0.00000 -268.77568 0.00000 DYNA PRESS> 0.00000 -157.01935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.40822 245.75946 -653.16768 297.64569 AVER PROP> 21.27167 -405.04059 252.86449 2.36763 249.84996 AVER INTERN> 80.58636 110.12361 0.00000 36.47389 36.16450 AVER EXTERN> -166.05292 -483.94293 0.00000 -266.52019 0.00000 AVER PRESS> 0.00000 -166.56664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1274.00000 0.36682 8.01580 8.22620 9.70814 FLUC PROP> 0.59118 0.12531 7.80012 0.37376 270.89564 FLUC INTERN> 5.87234 7.08882 0.00000 4.60992 4.13366 FLUC EXTERN> 5.51427 5.80570 0.00000 3.20206 0.00000 FLUC PRESS> 0.00000 180.59709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85097801E-04 1.85097801E-04 E AT STEP 0 : -405.13324 -405.13324 CORR. COEFFICIENT : 0.42641408 0.42641408 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.84846 250.77661 -658.62506 303.72209 DYNA PROP> 21.07297 -407.39269 257.54496 0.45577 235.52902 DYNA INTERN> 80.89808 110.93878 0.00000 28.04161 36.95677 DYNA EXTERN> -172.41972 -474.26491 0.00000 -268.77568 0.00000 DYNA PRESS> 0.00000 -157.01935 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 -406.96275 239.83551 -646.79826 290.47104 DYNA PROP> 21.84266 -405.17117 247.54396 1.79158 162.98947 DYNA INTERN> 83.64859 110.60067 0.00000 31.38066 36.61440 DYNA EXTERN> -156.41977 -486.16425 0.00000 -266.45856 0.00000 DYNA PRESS> 0.00000 -108.65965 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 -407.24024 229.64930 -636.88954 278.13426 DYNA PROP> 22.20429 -405.13934 237.15634 2.10090 348.13377 DYNA INTERN> 88.21582 109.21487 0.00000 36.15534 39.47652 DYNA EXTERN> -154.00968 -485.39291 0.00000 -270.54949 0.00000 DYNA PRESS> 0.00000 -232.08918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24024 229.64930 -636.88954 278.13426 DYNA PROP> 22.20429 -403.82458 237.15634 3.41566 348.13377 DYNA INTERN> 88.21582 109.21487 0.00000 36.15534 39.47652 DYNA EXTERN> -154.00968 -485.39291 0.00000 -270.54949 0.00000 DYNA PRESS> 0.00000 -232.08918 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 -407.75871 235.86886 -643.62757 285.66693 DYNA PROP> 22.13064 -405.16912 243.29426 2.58959 3.36214 DYNA INTERN> 88.27936 109.49353 0.00000 46.27892 30.35921 DYNA EXTERN> -162.88561 -484.86905 0.00000 -270.28394 0.00000 DYNA PRESS> 0.00000 -2.24142 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 -406.86883 227.59008 -634.45891 275.64029 DYNA PROP> 22.94834 -405.10480 235.46734 1.76403 90.11866 DYNA INTERN> 93.14064 110.21184 0.00000 29.99241 43.88722 DYNA EXTERN> -167.40577 -475.72870 0.00000 -268.55654 0.00000 DYNA PRESS> 0.00000 -60.07911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.86883 227.59008 -634.45891 275.64029 DYNA PROP> 22.94834 -404.60229 235.46734 2.26654 90.11866 DYNA INTERN> 93.14064 110.21184 0.00000 29.99241 43.88722 DYNA EXTERN> -167.40577 -475.72870 0.00000 -268.55654 0.00000 DYNA PRESS> 0.00000 -60.07911 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 -407.41560 246.47615 -653.89175 298.51370 DYNA PROP> 21.20573 -404.98976 253.66788 2.42583 -63.37477 DYNA INTERN> 81.33409 103.24330 0.00000 39.05649 33.55097 DYNA EXTERN> -169.42654 -474.66817 0.00000 -266.98189 0.00000 DYNA PRESS> 0.00000 42.24985 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 -407.04421 242.57620 -649.62041 293.79037 DYNA PROP> 21.70635 -404.85336 249.88196 2.19084 205.58621 DYNA INTERN> 85.50221 109.11444 0.00000 32.65287 30.91205 DYNA EXTERN> -170.96566 -472.49836 0.00000 -264.33796 0.00000 DYNA PRESS> 0.00000 -137.05747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.04421 242.57620 -649.62041 293.79037 DYNA PROP> 21.70635 -404.62631 249.88196 2.41789 205.58621 DYNA INTERN> 85.50221 109.11444 0.00000 32.65287 30.91205 DYNA EXTERN> -170.96566 -472.49836 0.00000 -264.33796 0.00000 DYNA PRESS> 0.00000 -137.05747 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 -406.71900 248.74013 -655.45912 301.25566 DYNA PROP> 22.59007 -404.74025 256.58135 1.97875 559.94170 DYNA INTERN> 89.05054 108.53400 0.00000 30.49032 28.46421 DYNA EXTERN> -158.25043 -487.92051 0.00000 -265.82726 0.00000 DYNA PRESS> 0.00000 -373.29446 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 -406.27450 236.45259 -642.72710 286.37391 DYNA PROP> 22.83246 -404.77330 244.77770 1.50120 130.13208 DYNA INTERN> 92.64022 119.48572 0.00000 26.36751 29.77353 DYNA EXTERN> -162.12121 -483.81707 0.00000 -265.05579 0.00000 DYNA PRESS> 0.00000 -86.75472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27450 236.45259 -642.72710 286.37391 DYNA PROP> 22.83246 -401.06079 244.77770 5.21371 130.13208 DYNA INTERN> 92.64022 119.48572 0.00000 26.36751 29.77353 DYNA EXTERN> -162.12121 -483.81707 0.00000 -265.05579 0.00000 DYNA PRESS> 0.00000 -86.75472 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 -407.60425 257.36730 -664.97156 311.70425 DYNA PROP> 21.38496 -404.81238 264.30502 2.79187 59.93182 DYNA INTERN> 80.71146 102.89689 0.00000 38.29758 29.64359 DYNA EXTERN> -167.12852 -484.22619 0.00000 -265.16637 0.00000 DYNA PRESS> 0.00000 -39.95455 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 -407.34130 237.13832 -644.47962 287.20441 DYNA PROP> 21.80979 -404.93854 244.53271 2.40276 599.09426 DYNA INTERN> 87.27641 113.55312 0.00000 31.48388 37.94661 DYNA EXTERN> -164.23430 -486.03488 0.00000 -264.47046 0.00000 DYNA PRESS> 0.00000 -399.39617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.39154 245.71787 -653.10941 297.59533 AVER PROP> 21.50023 -404.96871 252.98503 2.42282 260.65688 AVER INTERN> 82.28829 108.06091 0.00000 32.76792 35.96565 AVER EXTERN> -165.25572 -479.94652 0.00000 -266.98994 0.00000 AVER PRESS> 0.00000 -173.77126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1276.00000 0.44936 9.25513 9.50624 11.20912 FLUC PROP> 0.70211 0.17052 8.99286 0.45804 229.74788 FLUC INTERN> 6.63994 6.89148 0.00000 3.87625 4.59986 FLUC EXTERN> 6.35642 5.99744 0.00000 2.17410 0.00000 FLUC PRESS> 0.00000 153.16525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.14426235E-04 4.14426235E-04 E AT STEP 0 : -405.17613 -405.17613 CORR. COEFFICIENT : 0.70157989 0.70157989 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.34130 237.13832 -644.47962 287.20441 DYNA PROP> 21.80979 -404.22346 244.53271 3.11784 599.09426 DYNA INTERN> 87.27641 113.55312 0.00000 31.48388 37.94661 DYNA EXTERN> -164.23430 -486.03488 0.00000 -264.47046 0.00000 DYNA PRESS> 0.00000 -399.39617 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 -407.93059 252.30322 -660.23381 305.57101 DYNA PROP> 20.90441 -404.89024 259.12346 3.04035 30.83364 DYNA INTERN> 81.26365 103.99336 0.00000 33.55468 35.32652 DYNA EXTERN> -174.39035 -475.00841 0.00000 -264.97325 0.00000 DYNA PRESS> 0.00000 -20.55576 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 -407.61893 254.64294 -662.26187 308.40471 DYNA PROP> 20.79972 -404.81625 261.53176 2.80268 352.65749 DYNA INTERN> 86.39217 103.72190 0.00000 39.77389 25.00342 DYNA EXTERN> -165.86418 -486.89928 0.00000 -264.38978 0.00000 DYNA PRESS> 0.00000 -235.10499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.61893 254.64294 -662.26187 308.40471 DYNA PROP> 20.79972 -405.35700 261.53176 2.26193 352.65749 DYNA INTERN> 86.39217 103.72190 0.00000 39.77389 25.00342 DYNA EXTERN> -165.86418 -486.89928 0.00000 -264.38978 0.00000 DYNA PRESS> 0.00000 -235.10499 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 -406.94374 243.04135 -649.98509 294.35373 DYNA PROP> 21.63887 -404.88197 250.57398 2.06177 -70.68736 DYNA INTERN> 82.57169 111.68960 0.00000 30.81613 36.57384 DYNA EXTERN> -155.90233 -490.55921 0.00000 -265.17482 0.00000 DYNA PRESS> 0.00000 47.12491 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 -407.29577 232.11847 -639.41424 281.12474 DYNA PROP> 21.59752 -404.77496 239.27959 2.52081 543.75502 DYNA INTERN> 88.91448 105.26256 0.00000 40.84435 34.70463 DYNA EXTERN> -158.06713 -484.83617 0.00000 -266.23697 0.00000 DYNA PRESS> 0.00000 -362.50334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.29577 232.11847 -639.41424 281.12474 DYNA PROP> 21.59752 -403.79065 239.27959 3.50512 543.75502 DYNA INTERN> 88.91448 105.26256 0.00000 40.84435 34.70463 DYNA EXTERN> -158.06713 -484.83617 0.00000 -266.23697 0.00000 DYNA PRESS> 0.00000 -362.50334 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 -406.81663 225.04594 -631.86257 272.55901 DYNA PROP> 22.19040 -405.01737 232.91590 1.79926 170.19121 DYNA INTERN> 90.12543 119.33487 0.00000 32.98185 40.48945 DYNA EXTERN> -153.15687 -498.75701 0.00000 -262.88028 0.00000 DYNA PRESS> 0.00000 -113.46081 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 -407.14835 241.84135 -648.98970 292.90037 DYNA PROP> 21.68056 -404.92480 249.15737 2.22355 315.66342 DYNA INTERN> 84.85358 100.06814 0.00000 45.51965 34.38496 DYNA EXTERN> -168.90604 -480.75821 0.00000 -264.15178 0.00000 DYNA PRESS> 0.00000 -210.44228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.14835 241.84135 -648.98970 292.90037 DYNA PROP> 21.68056 -406.50107 249.15737 0.64728 315.66342 DYNA INTERN> 84.85358 100.06814 0.00000 45.51965 34.38496 DYNA EXTERN> -168.90604 -480.75821 0.00000 -264.15178 0.00000 DYNA PRESS> 0.00000 -210.44228 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 -406.40550 239.24179 -645.64729 289.75197 DYNA PROP> 22.66603 -404.83415 247.33822 1.57135 639.95408 DYNA INTERN> 94.67687 102.73457 0.00000 42.54619 37.49714 DYNA EXTERN> -177.05801 -479.86489 0.00000 -266.17915 0.00000 DYNA PRESS> 0.00000 -426.63605 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 -407.57741 245.20249 -652.77990 296.97113 DYNA PROP> 21.28569 -404.69526 252.15673 2.88215 48.84568 DYNA INTERN> 86.54210 95.54079 0.00000 36.58058 32.86318 DYNA EXTERN> -163.57245 -474.55948 0.00000 -266.17462 0.00000 DYNA PRESS> 0.00000 -32.56379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.57741 245.20249 -652.77990 296.97113 DYNA PROP> 21.28569 -405.62523 252.15673 1.95218 48.84568 DYNA INTERN> 86.54210 95.54079 0.00000 36.58058 32.86318 DYNA EXTERN> -163.57245 -474.55948 0.00000 -266.17462 0.00000 DYNA PRESS> 0.00000 -32.56379 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 -407.27439 250.07220 -657.34659 302.86896 DYNA PROP> 21.61667 -404.64866 257.34617 2.62574 236.93375 DYNA INTERN> 92.23853 102.91953 0.00000 29.25380 28.67884 DYNA EXTERN> -173.44950 -470.24625 0.00000 -266.74154 0.00000 DYNA PRESS> 0.00000 -157.95583 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 -407.82734 255.03876 -662.86610 308.88409 DYNA PROP> 20.55439 -404.72673 261.95264 3.10062 401.32094 DYNA INTERN> 75.18524 102.01782 0.00000 34.34779 38.75697 DYNA EXTERN> -169.52195 -475.17532 0.00000 -268.47664 0.00000 DYNA PRESS> 0.00000 -267.54730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.28239 245.19351 -652.47589 296.96025 AVER PROP> 21.62509 -404.84228 252.51180 2.44011 251.82939 AVER INTERN> 83.56770 106.89517 0.00000 38.05014 35.12562 AVER EXTERN> -166.75442 -483.49717 0.00000 -265.86293 0.00000 AVER PRESS> 0.00000 -167.88626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1278.00000 0.39607 8.42566 8.69482 10.20454 FLUC PROP> 0.63423 0.11124 8.16664 0.41974 281.07941 FLUC INTERN> 6.52342 7.33545 0.00000 4.39958 4.40503 FLUC EXTERN> 7.22183 7.63740 0.00000 1.96926 0.00000 FLUC PRESS> 0.00000 187.38627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30477633E-04 2.30477633E-04 E AT STEP 0 : -404.95763 -404.95763 CORR. COEFFICIENT : 0.59810011 0.59810011 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82734 255.03876 -662.86610 308.88409 DYNA PROP> 20.55439 -403.80144 261.95264 4.02590 401.32094 DYNA INTERN> 75.18524 102.01782 0.00000 34.34779 38.75697 DYNA EXTERN> -169.52195 -475.17532 0.00000 -268.47664 0.00000 DYNA PRESS> 0.00000 -267.54730 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 -406.93356 249.90847 -656.84203 302.67067 DYNA PROP> 22.45482 -404.95594 257.87700 1.97761 277.88908 DYNA INTERN> 94.46111 106.18564 0.00000 33.83763 33.52407 DYNA EXTERN> -179.51677 -475.21859 0.00000 -270.11512 0.00000 DYNA PRESS> 0.00000 -185.25939 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 -407.97137 260.66854 -668.63991 315.70247 DYNA PROP> 20.29793 -404.75278 267.28216 3.21860 119.08024 DYNA INTERN> 75.17516 100.52889 0.00000 27.73905 38.07268 DYNA EXTERN> -167.67007 -473.33660 0.00000 -269.14902 0.00000 DYNA PRESS> 0.00000 -79.38683 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> 639200 1278.40000 -407.97137 260.66854 -668.63991 315.70247 DYNA PROP> 20.29793 -406.73302 267.28216 1.23836 119.08024 DYNA INTERN> 75.17516 100.52889 0.00000 27.73905 38.07268 DYNA EXTERN> -167.67007 -473.33660 0.00000 -269.14902 0.00000 DYNA PRESS> 0.00000 -79.38683 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 -406.49401 229.56599 -636.06000 278.03336 DYNA PROP> 23.72353 -405.07054 238.09475 1.42348 586.08494 DYNA INTERN> 90.21760 121.60255 0.00000 37.94215 35.26968 DYNA EXTERN> -163.06460 -490.05295 0.00000 -267.97442 0.00000 DYNA PRESS> 0.00000 -390.72329 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 -408.14389 257.82317 -665.96706 312.25637 DYNA PROP> 21.01648 -404.87111 264.65292 3.27278 17.20007 DYNA INTERN> 70.42718 107.11880 0.00000 40.19109 35.91221 DYNA EXTERN> -160.94782 -491.53025 0.00000 -267.13827 0.00000 DYNA PRESS> 0.00000 -11.46671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.14389 257.82317 -665.96706 312.25637 DYNA PROP> 21.01648 -407.46799 264.65292 0.67590 17.20007 DYNA INTERN> 70.42718 107.11880 0.00000 40.19109 35.91221 DYNA EXTERN> -160.94782 -491.53025 0.00000 -267.13827 0.00000 DYNA PRESS> 0.00000 -11.46671 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 -407.34981 244.84236 -652.19217 296.53497 DYNA PROP> 21.83651 -404.92039 252.41877 2.42942 407.16302 DYNA INTERN> 83.65971 120.68209 0.00000 35.34571 31.81347 DYNA EXTERN> -176.71232 -480.82957 0.00000 -266.15126 0.00000 DYNA PRESS> 0.00000 -271.44201 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 -408.12205 245.70062 -653.82267 297.57443 DYNA PROP> 20.65966 -404.82289 252.44523 3.29916 305.75388 DYNA INTERN> 76.90774 109.72238 0.00000 32.70994 36.59958 DYNA EXTERN> -166.18116 -478.85273 0.00000 -264.72843 0.00000 DYNA PRESS> 0.00000 -203.83592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.12205 245.70062 -653.82267 297.57443 DYNA PROP> 20.65966 -406.85270 252.44523 1.26936 305.75388 DYNA INTERN> 76.90774 109.72238 0.00000 32.70994 36.59958 DYNA EXTERN> -166.18116 -478.85273 0.00000 -264.72843 0.00000 DYNA PRESS> 0.00000 -203.83592 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 -406.49634 229.97683 -636.47316 278.53094 DYNA PROP> 23.29752 -404.74615 238.22886 1.75019 601.39159 DYNA INTERN> 96.14293 105.48859 0.00000 45.59596 35.72501 DYNA EXTERN> -174.14567 -482.08462 0.00000 -263.19537 0.00000 DYNA PRESS> 0.00000 -400.92773 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 -407.10457 249.51803 -656.62260 302.19780 DYNA PROP> 22.08268 -404.72747 257.06595 2.37710 -18.25451 DYNA INTERN> 86.57677 110.95687 0.00000 28.54107 35.45567 DYNA EXTERN> -168.59124 -488.34101 0.00000 -261.22073 0.00000 DYNA PRESS> 0.00000 12.16967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10457 249.51803 -656.62260 302.19780 DYNA PROP> 22.08268 -404.79282 257.06595 2.31175 -18.25451 DYNA INTERN> 86.57677 110.95687 0.00000 28.54107 35.45567 DYNA EXTERN> -168.59124 -488.34101 0.00000 -261.22073 0.00000 DYNA PRESS> 0.00000 12.16967 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 -406.75542 244.40945 -651.16488 296.01066 DYNA PROP> 22.26667 -404.75493 252.25578 2.00049 238.47940 DYNA INTERN> 82.51325 118.41205 0.00000 32.77457 35.89004 DYNA EXTERN> -170.47361 -483.83101 0.00000 -266.45017 0.00000 DYNA PRESS> 0.00000 -158.98627 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 -406.94999 232.34910 -639.29909 281.40406 DYNA PROP> 22.33468 -405.01881 240.03444 1.93118 122.75426 DYNA INTERN> 83.72599 116.81354 0.00000 36.31703 39.67390 DYNA EXTERN> -169.98290 -478.80377 0.00000 -267.04287 0.00000 DYNA PRESS> 0.00000 -81.83617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.33121 245.69596 -653.02717 297.56878 AVER PROP> 21.91544 -404.83876 253.17877 2.49246 240.14366 AVER INTERN> 82.57032 109.40675 0.00000 36.26216 35.56136 AVER EXTERN> -166.06756 -484.58725 0.00000 -266.17294 0.00000 AVER PRESS> 0.00000 -160.09577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1280.00000 0.50278 9.06115 9.37738 10.97419 FLUC PROP> 0.79402 0.09675 8.75784 0.54756 255.69848 FLUC INTERN> 6.12329 7.05339 0.00000 4.63161 3.66371 FLUC EXTERN> 7.15588 7.53342 0.00000 2.30860 0.00000 FLUC PRESS> 0.00000 170.46566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37806163E-04 1.37806163E-04 E AT STEP 0 : -404.90773 -404.90773 CORR. COEFFICIENT : 0.41115598 0.41115598 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94999 232.34910 -639.29909 281.40406 DYNA PROP> 22.33468 -406.46325 240.03444 0.48674 122.75426 DYNA INTERN> 83.72599 116.81354 0.00000 36.31703 39.67390 DYNA EXTERN> -169.98290 -478.80377 0.00000 -267.04287 0.00000 DYNA PRESS> 0.00000 -81.83617 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 -407.09580 254.60033 -661.69613 308.35311 DYNA PROP> 21.93584 -404.82421 261.98915 2.27159 514.30034 DYNA INTERN> 95.85032 94.06884 0.00000 32.65413 31.68818 DYNA EXTERN> -171.01571 -475.73166 0.00000 -269.21024 0.00000 DYNA PRESS> 0.00000 -342.86689 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 -407.27338 239.92110 -647.19448 290.57470 DYNA PROP> 21.79058 -404.90949 247.10605 2.36390 -214.95414 DYNA INTERN> 76.77896 101.40590 0.00000 36.43381 39.58410 DYNA EXTERN> -155.66551 -476.62313 0.00000 -269.10861 0.00000 DYNA PRESS> 0.00000 143.30276 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> 640200 1280.40000 -407.27338 239.92110 -647.19448 290.57470 DYNA PROP> 21.79058 -407.30512 247.10605 -0.03174 -214.95414 DYNA INTERN> 76.77896 101.40590 0.00000 36.43381 39.58410 DYNA EXTERN> -155.66551 -476.62313 0.00000 -269.10861 0.00000 DYNA PRESS> 0.00000 143.30276 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 -407.48521 252.37705 -659.86226 305.66043 DYNA PROP> 21.84660 -404.92034 259.47158 2.56487 0.21193 DYNA INTERN> 85.82904 97.15147 0.00000 39.77949 33.68039 DYNA EXTERN> -177.01694 -471.86802 0.00000 -267.41771 0.00000 DYNA PRESS> 0.00000 -0.14129 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 -406.98862 249.03385 -656.02247 301.61139 DYNA PROP> 22.22076 -404.95811 256.66899 2.03051 378.10356 DYNA INTERN> 82.13737 115.73404 0.00000 34.71607 37.97895 DYNA EXTERN> -173.06314 -486.90266 0.00000 -266.62310 0.00000 DYNA PRESS> 0.00000 -252.06904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98862 249.03385 -656.02247 301.61139 DYNA PROP> 22.22076 -405.39743 256.66899 1.59119 378.10356 DYNA INTERN> 82.13737 115.73404 0.00000 34.71607 37.97895 DYNA EXTERN> -173.06314 -486.90266 0.00000 -266.62310 0.00000 DYNA PRESS> 0.00000 -252.06904 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 -407.38125 246.73522 -654.11647 298.82746 DYNA PROP> 21.70462 -404.99590 253.92392 2.38536 491.47876 DYNA INTERN> 88.02537 107.50787 0.00000 30.86656 37.72863 DYNA EXTERN> -162.43171 -488.49942 0.00000 -267.31378 0.00000 DYNA PRESS> 0.00000 -327.65251 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 -406.62612 240.80468 -647.43080 291.64483 DYNA PROP> 22.89946 -404.90698 248.74454 1.71914 195.03787 DYNA INTERN> 93.22417 104.92948 0.00000 36.72401 33.58711 DYNA EXTERN> -156.41681 -492.96001 0.00000 -266.51875 0.00000 DYNA PRESS> 0.00000 -130.02525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62612 240.80468 -647.43080 291.64483 DYNA PROP> 22.89946 -404.03226 248.74454 2.59386 195.03787 DYNA INTERN> 93.22417 104.92948 0.00000 36.72401 33.58711 DYNA EXTERN> -156.41681 -492.96001 0.00000 -266.51875 0.00000 DYNA PRESS> 0.00000 -130.02525 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 -407.64723 241.88105 -649.52828 292.94845 DYNA PROP> 21.85589 -404.81352 248.98081 2.83371 302.65330 DYNA INTERN> 81.45972 110.04601 0.00000 43.45982 31.38772 DYNA EXTERN> -163.16463 -484.29357 0.00000 -268.42334 0.00000 DYNA PRESS> 0.00000 -201.76887 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 -406.79278 241.76182 -648.55459 292.80404 DYNA PROP> 22.85473 -404.85961 249.65035 1.93316 -8.60956 DYNA INTERN> 84.72090 115.48227 0.00000 25.81219 38.52599 DYNA EXTERN> -155.69634 -491.77990 0.00000 -265.61971 0.00000 DYNA PRESS> 0.00000 5.73971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79278 241.76182 -648.55459 292.80404 DYNA PROP> 22.85473 -405.31494 249.65035 1.47784 -8.60956 DYNA INTERN> 84.72090 115.48227 0.00000 25.81219 38.52599 DYNA EXTERN> -155.69634 -491.77990 0.00000 -265.61971 0.00000 DYNA PRESS> 0.00000 5.73971 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 -407.01936 236.65092 -643.67028 286.61411 DYNA PROP> 22.78440 -404.90849 244.45615 2.11087 405.67818 DYNA INTERN> 89.04414 106.17585 0.00000 41.74758 33.31269 DYNA EXTERN> -166.00505 -478.56362 0.00000 -269.38187 0.00000 DYNA PRESS> 0.00000 -270.45212 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 -406.91298 240.30091 -647.21390 291.03471 DYNA PROP> 21.85213 -404.79408 247.86827 2.11891 342.36589 DYNA INTERN> 81.86959 111.47886 0.00000 34.94229 37.26718 DYNA EXTERN> -165.75591 -480.80622 0.00000 -266.20970 0.00000 DYNA PRESS> 0.00000 -228.24392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.30385 244.96097 -652.26483 296.67863 AVER PROP> 21.63005 -404.87234 252.25261 2.43151 250.75174 AVER INTERN> 82.25144 108.20348 0.00000 35.93981 35.10251 AVER EXTERN> -164.58738 -481.21730 0.00000 -267.95739 0.00000 AVER PRESS> 0.00000 -167.16783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1282.00000 0.39519 8.44513 8.68952 10.22812 FLUC PROP> 0.70634 0.07896 8.19864 0.42982 267.98825 FLUC INTERN> 6.25571 6.81531 0.00000 3.91062 3.90528 FLUC EXTERN> 7.17053 6.87451 0.00000 1.86927 0.00000 FLUC PRESS> 0.00000 178.65883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.12663597E-05 3.12663597E-05 E AT STEP 0 : -404.88799 -404.88799 CORR. COEFFICIENT : 0.11431480 0.11431480 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.91298 240.30091 -647.21390 291.03471 DYNA PROP> 21.85213 -403.65321 247.86827 3.25977 342.36589 DYNA INTERN> 81.86959 111.47886 0.00000 34.94229 37.26718 DYNA EXTERN> -165.75591 -480.80622 0.00000 -266.20970 0.00000 DYNA PRESS> 0.00000 -228.24392 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 -407.12791 252.22329 -659.35120 305.47421 DYNA PROP> 21.98419 -404.64280 259.47816 2.48511 412.31903 DYNA INTERN> 88.24859 110.96532 0.00000 29.19054 33.03478 DYNA EXTERN> -171.19944 -484.14440 0.00000 -265.44659 0.00000 DYNA PRESS> 0.00000 -274.87935 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 -407.49592 259.20885 -666.70477 313.93461 DYNA PROP> 21.06981 -404.70476 266.12122 2.79116 748.89806 DYNA INTERN> 83.42399 108.75012 0.00000 29.62656 36.37226 DYNA EXTERN> -175.05863 -483.95673 0.00000 -265.86236 0.00000 DYNA PRESS> 0.00000 -499.26537 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.49592 259.20885 -666.70477 313.93461 DYNA PROP> 21.06981 -404.73161 266.12122 2.76431 748.89806 DYNA INTERN> 83.42399 108.75012 0.00000 29.62656 36.37226 DYNA EXTERN> -175.05863 -483.95673 0.00000 -265.86236 0.00000 DYNA PRESS> 0.00000 -499.26537 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 -406.48370 236.14658 -642.63028 286.00328 DYNA PROP> 23.19487 -404.89003 244.36398 1.59367 172.78177 DYNA INTERN> 89.79878 108.94797 0.00000 32.41754 33.02164 DYNA EXTERN> -160.65166 -482.18656 0.00000 -263.97799 0.00000 DYNA PRESS> 0.00000 -115.18785 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 -407.55186 243.63581 -651.18767 295.07369 DYNA PROP> 21.93916 -404.97279 250.81987 2.57907 646.10521 DYNA INTERN> 89.16329 94.00894 0.00000 32.71860 36.81101 DYNA EXTERN> -155.84142 -477.39964 0.00000 -270.64844 0.00000 DYNA PRESS> 0.00000 -430.73681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.55186 243.63581 -651.18767 295.07369 DYNA PROP> 21.93916 -406.29923 250.81987 1.25263 646.10521 DYNA INTERN> 89.16329 94.00894 0.00000 32.71860 36.81101 DYNA EXTERN> -155.84142 -477.39964 0.00000 -270.64844 0.00000 DYNA PRESS> 0.00000 -430.73681 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 -407.12490 245.54526 -652.67017 297.38628 DYNA PROP> 22.36853 -404.98298 253.30134 2.14193 602.52465 DYNA INTERN> 96.95256 97.51988 0.00000 31.95237 29.01424 DYNA EXTERN> -160.13782 -481.11816 0.00000 -266.85324 0.00000 DYNA PRESS> 0.00000 -401.68310 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 -407.46314 246.59778 -654.06091 298.66100 DYNA PROP> 21.34846 -404.85486 253.95115 2.60827 483.02019 DYNA INTERN> 79.96613 114.58692 0.00000 27.98908 34.22843 DYNA EXTERN> -161.82827 -481.52989 0.00000 -267.47332 0.00000 DYNA PRESS> 0.00000 -322.01346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46314 246.59778 -654.06091 298.66100 DYNA PROP> 21.34846 -402.77809 253.95115 4.68505 483.02019 DYNA INTERN> 79.96613 114.58692 0.00000 27.98908 34.22843 DYNA EXTERN> -161.82827 -481.52989 0.00000 -267.47332 0.00000 DYNA PRESS> 0.00000 -322.01346 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 -407.54461 252.01279 -659.55741 305.21927 DYNA PROP> 21.45101 -404.84811 259.04400 2.69651 475.86395 DYNA INTERN> 80.61378 99.16185 0.00000 34.83752 32.26458 DYNA EXTERN> -167.88092 -469.83168 0.00000 -268.72254 0.00000 DYNA PRESS> 0.00000 -317.24263 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 -407.46774 244.78177 -652.24951 296.46159 DYNA PROP> 21.64302 -404.88440 252.06380 2.58334 488.34283 DYNA INTERN> 78.79639 101.01785 0.00000 31.48748 32.92333 DYNA EXTERN> -148.92521 -478.60582 0.00000 -268.94354 0.00000 DYNA PRESS> 0.00000 -325.56189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46774 244.78177 -652.24951 296.46159 DYNA PROP> 21.64302 -404.35306 252.06380 3.11469 488.34283 DYNA INTERN> 78.79639 101.01785 0.00000 31.48748 32.92333 DYNA EXTERN> -148.92521 -478.60582 0.00000 -268.94354 0.00000 DYNA PRESS> 0.00000 -325.56189 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 -407.69201 265.19298 -672.88498 321.18213 DYNA PROP> 20.69296 -404.80007 272.19086 2.89194 -16.15950 DYNA INTERN> 73.56548 107.12919 0.00000 33.69994 34.36374 DYNA EXTERN> -161.26482 -492.40544 0.00000 -267.97307 0.00000 DYNA PRESS> 0.00000 10.77300 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 -406.96376 241.47215 -648.43590 292.45322 DYNA PROP> 22.25143 -404.89278 248.97327 2.07098 -81.28442 DYNA INTERN> 82.27161 113.66181 0.00000 32.36807 33.99574 DYNA EXTERN> -163.57082 -481.26887 0.00000 -265.89345 0.00000 DYNA PRESS> 0.00000 54.18961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.28685 245.07411 -652.36095 296.81564 AVER PROP> 21.69820 -404.83978 252.41663 2.44707 258.00269 AVER INTERN> 83.52390 107.42276 0.00000 33.11688 35.55397 AVER EXTERN> -165.52344 -479.48831 0.00000 -266.96671 0.00000 AVER PRESS> 0.00000 -172.00179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1284.00000 0.41364 8.50334 8.75778 10.29861 FLUC PROP> 0.69202 0.09739 8.23924 0.43795 260.87376 FLUC INTERN> 6.49394 6.55837 0.00000 3.41458 4.54789 FLUC EXTERN> 7.43816 6.15126 0.00000 2.35190 0.00000 FLUC PRESS> 0.00000 173.91584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.48602990E-04 -1.48602990E-04 E AT STEP 0 : -404.76541 -404.76541 CORR. COEFFICIENT : -0.44047838 -0.44047838 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.96376 241.47215 -648.43590 292.45322 DYNA PROP> 22.25143 -405.16551 248.97327 1.79824 -81.28442 DYNA INTERN> 82.27161 113.66181 0.00000 32.36807 33.99574 DYNA EXTERN> -163.57082 -481.26887 0.00000 -265.89345 0.00000 DYNA PRESS> 0.00000 54.18961 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 -407.44390 234.86553 -642.30942 284.45177 DYNA PROP> 20.63488 -404.71452 241.57434 2.72937 168.28370 DYNA INTERN> 74.19020 101.16196 0.00000 42.47942 45.68875 DYNA EXTERN> -162.42322 -479.14730 0.00000 -264.25923 0.00000 DYNA PRESS> 0.00000 -112.18913 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 -407.41011 249.03091 -656.44102 301.60783 DYNA PROP> 21.21605 -404.82115 255.94548 2.58896 55.86553 DYNA INTERN> 82.24630 103.85403 0.00000 43.41556 32.63669 DYNA EXTERN> -157.12192 -496.68322 0.00000 -264.78847 0.00000 DYNA PRESS> 0.00000 -37.24369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.41011 249.03091 -656.44102 301.60783 DYNA PROP> 21.21605 -405.50224 255.94548 1.90787 55.86553 DYNA INTERN> 82.24630 103.85403 0.00000 43.41556 32.63669 DYNA EXTERN> -157.12192 -496.68322 0.00000 -264.78847 0.00000 DYNA PRESS> 0.00000 -37.24369 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 -407.15331 248.29075 -655.44406 300.71140 DYNA PROP> 21.76283 -405.01143 255.45139 2.14189 562.98702 DYNA INTERN> 90.06635 105.51843 0.00000 36.37427 37.06725 DYNA EXTERN> -163.54191 -492.98533 0.00000 -267.94313 0.00000 DYNA PRESS> 0.00000 -375.32468 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 -406.77766 243.61306 -650.39072 295.04614 DYNA PROP> 22.20906 -404.96412 250.90568 1.81353 -45.12546 DYNA INTERN> 81.53455 110.63991 0.00000 39.90059 36.21595 DYNA EXTERN> -166.53821 -482.37543 0.00000 -269.76808 0.00000 DYNA PRESS> 0.00000 30.08364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.77766 243.61306 -650.39072 295.04614 DYNA PROP> 22.20906 -404.32728 250.90568 2.45037 -45.12546 DYNA INTERN> 81.53455 110.63991 0.00000 39.90059 36.21595 DYNA EXTERN> -166.53821 -482.37543 0.00000 -269.76808 0.00000 DYNA PRESS> 0.00000 30.08364 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 -407.80482 234.58008 -642.38490 284.10605 DYNA PROP> 20.26917 -404.96010 240.87721 2.84473 320.87263 DYNA INTERN> 80.37975 105.39073 0.00000 42.74986 38.17121 DYNA EXTERN> -166.48598 -470.05096 0.00000 -272.53951 0.00000 DYNA PRESS> 0.00000 -213.91509 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 -406.90981 238.66073 -645.57053 289.04823 DYNA PROP> 20.73843 -404.90471 245.52991 2.00510 -160.61526 DYNA INTERN> 79.56017 117.20576 0.00000 38.49983 35.36248 DYNA EXTERN> -168.26752 -479.14638 0.00000 -268.78487 0.00000 DYNA PRESS> 0.00000 107.07684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90981 238.66073 -645.57053 289.04823 DYNA PROP> 20.73843 -405.93397 245.52991 0.97584 -160.61526 DYNA INTERN> 79.56017 117.20576 0.00000 38.49983 35.36248 DYNA EXTERN> -168.26752 -479.14638 0.00000 -268.78487 0.00000 DYNA PRESS> 0.00000 107.07684 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 -406.67584 233.46876 -640.14460 282.76011 DYNA PROP> 20.66506 -404.82964 240.43012 1.84620 560.76658 DYNA INTERN> 81.24383 105.33110 0.00000 37.37283 43.79860 DYNA EXTERN> -166.74741 -475.80930 0.00000 -265.33424 0.00000 DYNA PRESS> 0.00000 -373.84439 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 -407.32160 261.02555 -668.34715 316.13485 DYNA PROP> 19.72153 -404.76518 267.01290 2.55641 -50.22959 DYNA INTERN> 67.95659 102.41246 0.00000 40.55729 32.75404 DYNA EXTERN> -170.32623 -473.68173 0.00000 -268.01957 0.00000 DYNA PRESS> 0.00000 33.48639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.32160 261.02555 -668.34715 316.13485 DYNA PROP> 19.72153 -404.91946 267.01290 2.40214 -50.22959 DYNA INTERN> 67.95659 102.41246 0.00000 40.55729 32.75404 DYNA EXTERN> -170.32623 -473.68173 0.00000 -268.01957 0.00000 DYNA PRESS> 0.00000 33.48639 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 -406.87449 242.93325 -649.80774 294.22279 DYNA PROP> 20.51931 -404.80171 249.37280 2.07278 159.32082 DYNA INTERN> 71.31445 110.32787 0.00000 34.65327 40.25960 DYNA EXTERN> -171.64896 -463.61745 0.00000 -271.09652 0.00000 DYNA PRESS> 0.00000 -106.21388 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 -407.26509 254.73536 -662.00045 308.51664 DYNA PROP> 19.47053 -404.76851 260.62741 2.49658 664.50186 DYNA INTERN> 73.37302 104.65281 0.00000 40.15745 34.51809 DYNA EXTERN> -164.72916 -480.00870 0.00000 -269.96396 0.00000 DYNA PRESS> 0.00000 -443.00124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.13031 244.98015 -652.11046 296.70185 AVER PROP> 20.88987 -404.87101 251.75659 2.25931 259.11931 AVER INTERN> 80.15529 107.35433 0.00000 37.90650 35.45452 AVER EXTERN> -166.82258 -478.09859 0.00000 -268.05993 0.00000 AVER PRESS> 0.00000 -172.74621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1286.00000 0.38287 8.73171 8.93949 10.57521 FLUC PROP> 0.70654 0.10487 8.49861 0.38785 245.30650 FLUC INTERN> 6.50519 6.88046 0.00000 4.29486 4.13366 FLUC EXTERN> 6.20076 7.28018 0.00000 2.89998 0.00000 FLUC PRESS> 0.00000 163.53767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.48109357E-04 1.48109357E-04 E AT STEP 0 : -404.94513 -404.94513 CORR. COEFFICIENT : 0.40770667 0.40770667 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26509 254.73536 -662.00045 308.51664 DYNA PROP> 19.47053 -406.43229 260.62741 0.83280 664.50186 DYNA INTERN> 73.37302 104.65281 0.00000 40.15745 34.51809 DYNA EXTERN> -164.72916 -480.00870 0.00000 -269.96396 0.00000 DYNA PRESS> 0.00000 -443.00124 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 -406.63261 221.03112 -627.66373 267.69656 DYNA PROP> 20.56121 -404.84663 227.51752 1.78599 365.29367 DYNA INTERN> 84.62022 121.90268 0.00000 34.32952 36.63754 DYNA EXTERN> -169.64833 -464.71162 0.00000 -270.79373 0.00000 DYNA PRESS> 0.00000 -243.52912 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 -407.42460 244.44658 -651.87118 296.05564 DYNA PROP> 18.99477 -404.77440 250.18563 2.65019 38.64630 DYNA INTERN> 70.26007 121.10884 0.00000 34.24354 32.71363 DYNA EXTERN> -170.21148 -468.74489 0.00000 -271.24089 0.00000 DYNA PRESS> 0.00000 -25.76420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42460 244.44658 -651.87118 296.05564 DYNA PROP> 18.99477 -406.23296 250.18563 1.19163 38.64630 DYNA INTERN> 70.26007 121.10884 0.00000 34.24354 32.71363 DYNA EXTERN> -170.21148 -468.74489 0.00000 -271.24089 0.00000 DYNA PRESS> 0.00000 -25.76420 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 -407.69595 246.53724 -654.23319 298.58768 DYNA PROP> 18.94735 -404.89054 252.28451 2.80541 365.34952 DYNA INTERN> 60.91028 118.38343 0.00000 37.99658 40.49790 DYNA EXTERN> -173.80197 -464.17892 0.00000 -274.04048 0.00000 DYNA PRESS> 0.00000 -243.56634 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 -406.80985 228.79569 -635.60554 277.10043 DYNA PROP> 21.11173 -404.90566 235.54471 1.90418 -154.81481 DYNA INTERN> 76.40212 113.72289 0.00000 31.06171 34.65530 DYNA EXTERN> -146.76217 -473.86113 0.00000 -270.82427 0.00000 DYNA PRESS> 0.00000 103.20987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.80985 228.79569 -635.60554 277.10043 DYNA PROP> 21.11173 -404.18270 235.54471 2.62714 -154.81481 DYNA INTERN> 76.40212 113.72289 0.00000 31.06171 34.65530 DYNA EXTERN> -146.76217 -473.86113 0.00000 -270.82427 0.00000 DYNA PRESS> 0.00000 103.20987 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 -407.07796 256.54031 -663.61828 310.70267 DYNA PROP> 20.09836 -404.71023 262.88059 2.36773 -369.39946 DYNA INTERN> 68.13940 99.59639 0.00000 39.43386 32.68130 DYNA EXTERN> -154.82258 -478.03663 0.00000 -270.61001 0.00000 DYNA PRESS> 0.00000 246.26630 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 -406.74146 245.91930 -652.66076 297.83928 DYNA PROP> 20.53720 -404.86981 252.54117 1.87165 579.49295 DYNA INTERN> 77.08169 115.57523 0.00000 37.08449 37.71187 DYNA EXTERN> -162.23965 -486.91201 0.00000 -270.96237 0.00000 DYNA PRESS> 0.00000 -386.32863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74146 245.91930 -652.66076 297.83928 DYNA PROP> 20.53720 -404.93637 252.54117 1.80509 579.49295 DYNA INTERN> 77.08169 115.57523 0.00000 37.08449 37.71187 DYNA EXTERN> -162.23965 -486.91201 0.00000 -270.96237 0.00000 DYNA PRESS> 0.00000 -386.32863 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 -406.89698 257.07189 -663.96887 311.34647 DYNA PROP> 19.48127 -404.77347 263.30748 2.12351 -160.50382 DYNA INTERN> 64.14200 117.15679 0.00000 41.36760 31.39732 DYNA EXTERN> -175.65913 -474.42290 0.00000 -267.95055 0.00000 DYNA PRESS> 0.00000 107.00255 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 -406.58051 241.99423 -648.57474 293.08552 DYNA PROP> 20.35743 -404.77951 248.57454 1.80101 388.44459 DYNA INTERN> 75.64866 119.36642 0.00000 48.63367 40.31790 DYNA EXTERN> -172.03071 -488.77940 0.00000 -271.73129 0.00000 DYNA PRESS> 0.00000 -258.96306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.58051 241.99423 -648.57474 293.08552 DYNA PROP> 20.35743 -401.54121 248.57454 5.03930 388.44459 DYNA INTERN> 75.64866 119.36642 0.00000 48.63367 40.31790 DYNA EXTERN> -172.03071 -488.77940 0.00000 -271.73129 0.00000 DYNA PRESS> 0.00000 -258.96306 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 -407.07489 244.27581 -651.35070 295.84881 DYNA PROP> 19.70192 -404.73262 250.40094 2.34227 -19.57026 DYNA INTERN> 70.06595 111.73866 0.00000 39.35002 34.32740 DYNA EXTERN> -152.41475 -486.56229 0.00000 -267.85569 0.00000 DYNA PRESS> 0.00000 13.04684 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 -406.78287 250.31096 -657.09383 303.15814 DYNA PROP> 20.41877 -404.68607 256.64885 2.09680 331.95759 DYNA INTERN> 80.27959 103.15777 0.00000 37.10135 35.41891 DYNA EXTERN> -160.68741 -485.63100 0.00000 -266.73305 0.00000 DYNA PRESS> 0.00000 -221.30506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.90813 244.52114 -651.42927 296.14593 AVER PROP> 20.17306 -404.79867 250.84919 2.10946 234.84371 AVER INTERN> 76.25269 108.74904 0.00000 37.64672 36.49770 AVER EXTERN> -163.52066 -476.48585 0.00000 -270.56891 0.00000 AVER PRESS> 0.00000 -156.56247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1288.00000 0.30980 8.08009 8.26265 9.78601 FLUC PROP> 0.54395 0.08994 7.91423 0.31965 252.05193 FLUC INTERN> 6.12413 6.76025 0.00000 5.17943 3.80029 FLUC EXTERN> 6.62563 7.15441 0.00000 2.06667 0.00000 FLUC PRESS> 0.00000 168.03462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50654979E-04 1.50654979E-04 E AT STEP 0 : -404.87407 -404.87407 CORR. COEFFICIENT : 0.48355931 0.48355931 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78287 250.31096 -657.09383 303.15814 DYNA PROP> 20.41877 -404.54425 256.64885 2.23862 331.95759 DYNA INTERN> 80.27959 103.15777 0.00000 37.10135 35.41891 DYNA EXTERN> -160.68741 -485.63100 0.00000 -266.73305 0.00000 DYNA PRESS> 0.00000 -221.30506 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 -406.33610 233.52913 -639.86524 282.83323 DYNA PROP> 21.02490 -404.80771 240.53211 1.52840 -45.41164 DYNA INTERN> 78.94425 112.26624 0.00000 41.04623 37.72584 DYNA EXTERN> -157.44185 -484.29034 0.00000 -268.11561 0.00000 DYNA PRESS> 0.00000 30.27442 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 -406.41096 239.83537 -646.24634 290.47088 DYNA PROP> 20.93586 -404.80020 246.77445 1.61076 313.92406 DYNA INTERN> 88.30865 107.63556 0.00000 34.54076 37.61173 DYNA EXTERN> -159.50380 -483.13851 0.00000 -271.70072 0.00000 DYNA PRESS> 0.00000 -209.28270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41096 239.83537 -646.24634 290.47088 DYNA PROP> 20.93586 -405.43345 246.77445 0.97751 313.92406 DYNA INTERN> 88.30865 107.63556 0.00000 34.54076 37.61173 DYNA EXTERN> -159.50380 -483.13851 0.00000 -271.70072 0.00000 DYNA PRESS> 0.00000 -209.28270 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 -407.07588 247.32970 -654.40558 299.54746 DYNA PROP> 20.00411 -404.78156 253.72290 2.29432 138.06624 DYNA INTERN> 73.34898 112.98337 0.00000 38.47049 35.96394 DYNA EXTERN> -160.50139 -481.34451 0.00000 -273.32646 0.00000 DYNA PRESS> 0.00000 -92.04416 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 -407.43961 249.17063 -656.61024 301.77705 DYNA PROP> 19.57025 -404.86003 255.26851 2.57958 358.40662 DYNA INTERN> 72.71055 101.22989 0.00000 35.41063 41.66389 DYNA EXTERN> -155.01728 -478.01122 0.00000 -274.59669 0.00000 DYNA PRESS> 0.00000 -238.93775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.43961 249.17063 -656.61024 301.77705 DYNA PROP> 19.57025 -405.33506 255.26851 2.10455 358.40662 DYNA INTERN> 72.71055 101.22989 0.00000 35.41063 41.66389 DYNA EXTERN> -155.01728 -478.01122 0.00000 -274.59669 0.00000 DYNA PRESS> 0.00000 -238.93775 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 -406.96001 239.55667 -646.51668 290.13333 DYNA PROP> 20.42190 -404.81930 246.23364 2.14071 551.94389 DYNA INTERN> 76.37440 108.62437 0.00000 36.20707 38.53863 DYNA EXTERN> -163.21321 -467.61711 0.00000 -275.43082 0.00000 DYNA PRESS> 0.00000 -367.96259 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 -407.22397 248.21812 -655.44209 300.62344 DYNA PROP> 20.57325 -405.00921 254.81900 2.21476 307.22511 DYNA INTERN> 78.98972 122.90374 0.00000 32.63246 29.26804 DYNA EXTERN> -172.12925 -473.00957 0.00000 -274.09723 0.00000 DYNA PRESS> 0.00000 -204.81674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.22397 248.21812 -655.44209 300.62344 DYNA PROP> 20.57325 -406.78957 254.81900 0.43440 307.22511 DYNA INTERN> 78.98972 122.90374 0.00000 32.63246 29.26804 DYNA EXTERN> -172.12925 -473.00957 0.00000 -274.09723 0.00000 DYNA PRESS> 0.00000 -204.81674 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 -406.92436 249.08561 -656.00997 301.67408 DYNA PROP> 21.28550 -404.88619 256.05045 2.03817 -80.64922 DYNA INTERN> 85.52620 99.48442 0.00000 30.49652 29.41586 DYNA EXTERN> -154.88736 -475.64627 0.00000 -270.39933 0.00000 DYNA PRESS> 0.00000 53.76614 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 -406.13169 235.18285 -641.31454 284.83609 DYNA PROP> 21.71913 -404.77885 242.70164 1.35283 217.22326 DYNA INTERN> 82.67859 112.56862 0.00000 34.20277 43.85406 DYNA EXTERN> -167.55302 -473.56317 0.00000 -273.50238 0.00000 DYNA PRESS> 0.00000 -144.81551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.13169 235.18285 -641.31454 284.83609 DYNA PROP> 21.71913 -404.65569 242.70164 1.47600 217.22326 DYNA INTERN> 82.67859 112.56862 0.00000 34.20277 43.85406 DYNA EXTERN> -167.55302 -473.56317 0.00000 -273.50238 0.00000 DYNA PRESS> 0.00000 -144.81551 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 -407.07917 244.22357 -651.30274 295.78554 DYNA PROP> 21.04841 -404.83381 251.02737 2.24536 184.71693 DYNA INTERN> 74.06876 102.44821 0.00000 34.16664 39.81936 DYNA EXTERN> -162.82656 -467.19121 0.00000 -271.78794 0.00000 DYNA PRESS> 0.00000 -123.14462 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 -406.61521 235.42684 -642.04205 285.13158 DYNA PROP> 21.41071 -404.72016 242.47931 1.89505 404.56966 DYNA INTERN> 88.11614 106.87918 0.00000 32.94015 34.32144 DYNA EXTERN> -169.53617 -464.46132 0.00000 -270.30147 0.00000 DYNA PRESS> 0.00000 -269.71311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.02130 246.05377 -653.07507 298.00214 AVER PROP> 20.56906 -404.81874 252.66414 2.20256 276.26602 AVER INTERN> 78.35367 107.53847 0.00000 35.88516 35.47006 AVER EXTERN> -163.72441 -474.40002 0.00000 -272.19800 0.00000 AVER PRESS> 0.00000 -184.17735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1290.00000 0.39192 8.86695 9.10461 10.73899 FLUC PROP> 0.65231 0.08671 8.63477 0.41852 248.10105 FLUC INTERN> 6.27487 7.08134 0.00000 3.78891 3.80678 FLUC EXTERN> 6.70564 7.28909 0.00000 2.39683 0.00000 FLUC PRESS> 0.00000 165.40070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.69564332E-05 3.69564332E-05 E AT STEP 0 : -404.83724 -404.83724 CORR. COEFFICIENT : 0.12303452 0.12303452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61521 235.42684 -642.04205 285.13158 DYNA PROP> 21.41071 -405.95031 242.47931 0.66490 404.56966 DYNA INTERN> 88.11614 106.87918 0.00000 32.94015 34.32144 DYNA EXTERN> -169.53617 -464.46132 0.00000 -270.30147 0.00000 DYNA PRESS> 0.00000 -269.71311 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 -406.60214 244.47423 -651.07637 296.08912 DYNA PROP> 21.74748 -404.75504 251.74166 1.84710 464.21852 DYNA INTERN> 80.58758 111.77525 0.00000 37.38554 36.49104 DYNA EXTERN> -172.89440 -474.15638 0.00000 -270.26500 0.00000 DYNA PRESS> 0.00000 -309.47901 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 -406.50771 256.63331 -663.14102 310.81530 DYNA PROP> 21.38694 -404.62954 263.78927 1.87817 434.64319 DYNA INTERN> 81.17883 117.32114 0.00000 31.92014 33.60796 DYNA EXTERN> -181.33647 -474.89032 0.00000 -270.94231 0.00000 DYNA PRESS> 0.00000 -289.76213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50771 256.63331 -663.14102 310.81530 DYNA PROP> 21.38694 -402.30645 263.78927 4.20126 434.64319 DYNA INTERN> 81.17883 117.32114 0.00000 31.92014 33.60796 DYNA EXTERN> -181.33647 -474.89032 0.00000 -270.94231 0.00000 DYNA PRESS> 0.00000 -289.76213 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 -407.82232 257.88388 -665.70620 312.32989 DYNA PROP> 19.52303 -404.80443 263.79686 3.01789 58.47581 DYNA INTERN> 79.59813 105.02015 0.00000 27.59064 36.73399 DYNA EXTERN> -162.38591 -478.98326 0.00000 -273.27995 0.00000 DYNA PRESS> 0.00000 -38.98388 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 -406.81793 244.37595 -651.19388 295.97009 DYNA PROP> 21.25848 -404.86603 251.37818 1.95189 38.60885 DYNA INTERN> 80.60826 104.02123 0.00000 43.77195 37.74107 DYNA EXTERN> -166.29117 -482.81494 0.00000 -268.23027 0.00000 DYNA PRESS> 0.00000 -25.73923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98958 OLD TEMPERATURE - 295.9701 NEW TEMPERATURE - 289.8315 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7697159 VELOCITY : 1.18864347E-15 -1.72131080E-14 3.31660475E-03 ANGULAR MOMENTUM : -337.46819 -136.00086 2.79614065E-10 KINETIC ENERGY : 1.93441765E-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> 645400 1290.80000 -412.01596 239.17791 -651.19388 289.67461 DYNA PROP> 21.25848 -409.68185 246.17891 2.33411 37.98446 DYNA INTERN> 80.60826 104.02123 0.00000 43.77195 37.74107 DYNA EXTERN> -166.29117 -482.81494 0.00000 -268.23027 0.00000 DYNA PRESS> 0.00000 -25.32297 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 -412.33882 240.60736 -652.94619 291.40586 DYNA PROP> 21.05544 -410.06873 247.33341 2.27009 225.92482 DYNA INTERN> 75.05723 105.58591 0.00000 39.25285 36.51787 DYNA EXTERN> -168.06587 -474.47801 0.00000 -266.81616 0.00000 DYNA PRESS> 0.00000 -150.61654 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 -411.92522 243.71052 -655.63574 295.16417 DYNA PROP> 22.25660 -410.17809 251.21817 1.74714 346.10056 DYNA INTERN> 86.58220 99.30695 0.00000 43.50497 24.08789 DYNA EXTERN> -150.64443 -489.07016 0.00000 -269.40317 0.00000 DYNA PRESS> 0.00000 -230.73371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.92522 243.71052 -655.63574 295.16417 DYNA PROP> 22.25660 -411.10528 251.21817 0.81994 346.10056 DYNA INTERN> 86.58220 99.30695 0.00000 43.50497 24.08789 DYNA EXTERN> -150.64443 -489.07016 0.00000 -269.40317 0.00000 DYNA PRESS> 0.00000 -230.73371 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 -411.91232 231.13623 -643.04855 279.93512 DYNA PROP> 21.23526 -410.17550 238.45882 1.73682 303.58203 DYNA INTERN> 83.21423 114.69380 0.00000 38.52404 35.56121 DYNA EXTERN> -163.85532 -480.48186 0.00000 -270.70465 0.00000 DYNA PRESS> 0.00000 -202.38802 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 -412.46281 247.65517 -660.11798 299.94164 DYNA PROP> 20.69385 -410.18656 254.54875 2.27624 620.61270 DYNA INTERN> 81.85122 105.85515 0.00000 41.69271 33.04104 DYNA EXTERN> -171.60464 -481.17793 0.00000 -269.77554 0.00000 DYNA PRESS> 0.00000 -413.74180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.46281 247.65517 -660.11798 299.94164 DYNA PROP> 20.69385 -411.08850 254.54875 1.37431 620.61270 DYNA INTERN> 81.85122 105.85515 0.00000 41.69271 33.04104 DYNA EXTERN> -171.60464 -481.17793 0.00000 -269.77554 0.00000 DYNA PRESS> 0.00000 -413.74180 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 -412.28505 247.85070 -660.13574 300.17844 DYNA PROP> 21.25483 -409.95808 254.74017 2.32697 2.96531 DYNA INTERN> 74.50899 114.11610 0.00000 26.26144 31.28407 DYNA EXTERN> -163.11305 -478.16217 0.00000 -265.03112 0.00000 DYNA PRESS> 0.00000 -1.97687 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 -412.35124 240.84201 -653.19325 291.69004 DYNA PROP> 21.10291 -409.95479 247.63199 2.39645 571.56811 DYNA INTERN> 79.24013 103.57205 0.00000 37.75379 40.76652 DYNA EXTERN> -175.11719 -470.54339 0.00000 -268.86515 0.00000 DYNA PRESS> 0.00000 -381.04541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.20201 245.31640 -655.51841 297.10909 AVER PROP> 20.89738 -407.92737 252.13721 2.27464 225.50366 AVER INTERN> 79.96007 107.42450 0.00000 37.30223 35.04453 AVER EXTERN> -165.35632 -480.97955 0.00000 -268.91387 0.00000 AVER PRESS> 0.00000 -150.33578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1292.00000 2.66030 8.71372 8.62745 10.55342 FLUC PROP> 0.65317 2.62032 8.50159 0.39397 236.97702 FLUC INTERN> 6.17884 7.32467 0.00000 4.72401 3.86799 FLUC EXTERN> 5.81164 5.69482 0.00000 1.94531 0.00000 FLUC PRESS> 0.00000 157.98468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.70832987E-03 -7.70832987E-03 E AT STEP 0 : -404.06935 -404.06935 CORR. COEFFICIENT : -0.84921001 -0.84921001 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.35124 240.84201 -653.19325 291.69004 DYNA PROP> 21.10291 -409.46099 247.63199 2.89025 571.56811 DYNA INTERN> 79.24013 103.57205 0.00000 37.75379 40.76652 DYNA EXTERN> -175.11719 -470.54339 0.00000 -268.86515 0.00000 DYNA PRESS> 0.00000 -381.04541 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 -412.43256 245.10083 -657.53339 296.84801 DYNA PROP> 20.34417 -409.99542 252.05509 2.43715 -249.69767 DYNA INTERN> 69.19221 104.62842 0.00000 36.25202 38.21192 DYNA EXTERN> -162.36262 -472.13454 0.00000 -271.32079 0.00000 DYNA PRESS> 0.00000 166.46512 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 -412.35546 238.79861 -651.15407 289.21523 DYNA PROP> 21.09427 -410.11921 245.87228 2.23625 176.04946 DYNA INTERN> 89.78742 112.37613 0.00000 32.50312 24.13945 DYNA EXTERN> -164.15877 -471.42096 0.00000 -274.38047 0.00000 DYNA PRESS> 0.00000 -117.36631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.35546 238.79861 -651.15407 289.21523 DYNA PROP> 21.09427 -409.05708 245.87228 3.29838 176.04946 DYNA INTERN> 89.78742 112.37613 0.00000 32.50312 24.13945 DYNA EXTERN> -164.15877 -471.42096 0.00000 -274.38047 0.00000 DYNA PRESS> 0.00000 -117.36631 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 -412.39169 236.57888 -648.97058 286.52686 DYNA PROP> 21.49506 -410.34003 243.78416 2.05166 431.26144 DYNA INTERN> 82.19813 118.26134 0.00000 31.80636 33.79307 DYNA EXTERN> -165.57711 -476.59763 0.00000 -272.85474 0.00000 DYNA PRESS> 0.00000 -287.50763 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 -412.60907 249.14891 -661.75797 301.75074 DYNA PROP> 20.59474 -410.15578 255.77865 2.45329 330.85385 DYNA INTERN> 77.51374 106.95793 0.00000 35.75605 34.42732 DYNA EXTERN> -166.25943 -479.73826 0.00000 -270.41531 0.00000 DYNA PRESS> 0.00000 -220.56923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.60907 249.14891 -661.75797 301.75074 DYNA PROP> 20.59474 -408.84953 255.77865 3.75953 330.85385 DYNA INTERN> 77.51374 106.95793 0.00000 35.75605 34.42732 DYNA EXTERN> -166.25943 -479.73826 0.00000 -270.41531 0.00000 DYNA PRESS> 0.00000 -220.56923 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 -412.70471 254.81565 -667.52035 308.61388 DYNA PROP> 21.51349 -410.14666 261.66113 2.55805 365.11073 DYNA INTERN> 80.40468 106.56579 0.00000 42.13637 26.36593 DYNA EXTERN> -169.38840 -483.17398 0.00000 -270.43074 0.00000 DYNA PRESS> 0.00000 -243.40715 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 -412.20023 244.70374 -656.90396 296.36708 DYNA PROP> 21.34981 -410.11053 251.82086 2.08970 566.38768 DYNA INTERN> 86.97696 97.51063 0.00000 45.62961 30.08446 DYNA EXTERN> -162.39896 -485.31315 0.00000 -269.39353 0.00000 DYNA PRESS> 0.00000 -377.59179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.20023 244.70374 -656.90396 296.36708 DYNA PROP> 21.34981 -409.23049 251.82086 2.96973 566.38768 DYNA INTERN> 86.97696 97.51063 0.00000 45.62961 30.08446 DYNA EXTERN> -162.39896 -485.31315 0.00000 -269.39353 0.00000 DYNA PRESS> 0.00000 -377.59179 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 -412.66797 232.99736 -645.66533 282.18919 DYNA PROP> 19.94752 -409.97448 239.34069 2.69349 -2.02935 DYNA INTERN> 71.28870 111.62691 0.00000 38.77561 41.59488 DYNA EXTERN> -153.41735 -488.06664 0.00000 -267.46745 0.00000 DYNA PRESS> 0.00000 1.35290 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 -412.43217 247.32173 -659.75390 299.53780 DYNA PROP> 20.56969 -409.87681 253.88485 2.55536 606.67739 DYNA INTERN> 80.26040 104.53482 0.00000 49.05457 31.82614 DYNA EXTERN> -178.36476 -479.07497 0.00000 -267.99010 0.00000 DYNA PRESS> 0.00000 -404.45160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.43217 247.32173 -659.75390 299.53780 DYNA PROP> 20.56969 -408.56955 253.88485 3.86262 606.67739 DYNA INTERN> 80.26040 104.53482 0.00000 49.05457 31.82614 DYNA EXTERN> -178.36476 -479.07497 0.00000 -267.99010 0.00000 DYNA PRESS> 0.00000 -404.45160 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 -412.34490 243.31806 -655.66296 294.68885 DYNA PROP> 21.10629 -410.02466 250.08758 2.32024 -40.94816 DYNA INTERN> 81.32105 107.94632 0.00000 37.59221 36.07676 DYNA EXTERN> -173.73592 -474.50708 0.00000 -270.35629 0.00000 DYNA PRESS> 0.00000 27.29878 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 -412.55559 239.99047 -652.54606 290.65872 DYNA PROP> 20.59356 -410.20718 246.79749 2.34841 117.73431 DYNA INTERN> 74.82879 110.49596 0.00000 42.20220 31.83854 DYNA EXTERN> -154.54497 -485.97142 0.00000 -271.39515 0.00000 DYNA PRESS> 0.00000 -78.48954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.39673 243.34727 -655.74400 294.72423 AVER PROP> 20.98417 -410.10435 250.22463 2.29238 254.31104 AVER INTERN> 80.29202 108.23436 0.00000 38.02388 33.43451 AVER EXTERN> -164.93027 -480.39001 0.00000 -270.40849 0.00000 AVER PRESS> 0.00000 -169.54069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1294.00000 0.35134 8.11749 8.31488 9.83131 FLUC PROP> 0.61182 0.12332 7.94617 0.35781 259.61098 FLUC INTERN> 6.22342 7.32871 0.00000 4.74656 4.54185 FLUC EXTERN> 6.11815 8.11411 0.00000 2.89172 0.00000 FLUC PRESS> 0.00000 173.07399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.82654228E-05 9.82654228E-05 E AT STEP 0 : -410.15353 -410.15353 CORR. COEFFICIENT : 0.23002165 0.23002165 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.55559 239.99047 -652.54606 290.65872 DYNA PROP> 20.59356 -410.05695 246.79749 2.49864 117.73431 DYNA INTERN> 74.82879 110.49596 0.00000 42.20220 31.83854 DYNA EXTERN> -154.54497 -485.97142 0.00000 -271.39515 0.00000 DYNA PRESS> 0.00000 -78.48954 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 -412.46763 246.47966 -658.94729 298.51795 DYNA PROP> 21.00882 -410.18543 253.59125 2.28219 492.18186 DYNA INTERN> 84.91103 106.11587 0.00000 35.71388 33.43935 DYNA EXTERN> -171.32519 -474.14975 0.00000 -273.65248 0.00000 DYNA PRESS> 0.00000 -328.12124 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 -413.34367 251.35785 -664.70151 304.42605 DYNA PROP> 20.25352 -410.28510 257.79227 3.05857 98.93931 DYNA INTERN> 73.36407 109.86537 0.00000 34.09078 30.06237 DYNA EXTERN> -159.76072 -477.84824 0.00000 -274.47514 0.00000 DYNA PRESS> 0.00000 -65.95954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.34367 251.35785 -664.70151 304.42605 DYNA PROP> 20.25352 -411.14842 257.79227 2.19525 98.93931 DYNA INTERN> 73.36407 109.86537 0.00000 34.09078 30.06237 DYNA EXTERN> -159.76072 -477.84824 0.00000 -274.47514 0.00000 DYNA PRESS> 0.00000 -65.95954 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 -411.99981 231.40969 -643.40950 280.26631 DYNA PROP> 22.02139 -410.26202 239.05787 1.73779 391.76190 DYNA INTERN> 89.59947 109.48723 0.00000 37.92271 35.22645 DYNA EXTERN> -162.52546 -478.85660 0.00000 -274.26331 0.00000 DYNA PRESS> 0.00000 -261.17460 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 -412.25140 225.93191 -638.18330 273.63203 DYNA PROP> 21.02727 -410.17992 233.21463 2.07148 293.24556 DYNA INTERN> 80.84085 124.94223 0.00000 35.45551 38.98544 DYNA EXTERN> -164.78232 -478.61427 0.00000 -275.01074 0.00000 DYNA PRESS> 0.00000 -195.49704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03465 OLD TEMPERATURE - 273.6320 NEW TEMPERATURE - 292.9242 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4572343 VELOCITY : 1.19449578E-14 -1.11123140E-14 -2.37849741E-03 ANGULAR MOMENTUM : 50.748537 451.11653 -8.40785182E-11 KINETIC ENERGY : 9.94874217E-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> 647400 1294.80000 -396.49509 241.68822 -638.18330 292.71490 DYNA PROP> 21.02727 -394.06452 248.97403 2.43057 295.12192 DYNA INTERN> 80.84085 124.94223 0.00000 35.45551 38.98544 DYNA EXTERN> -164.78232 -478.61427 0.00000 -275.01074 0.00000 DYNA PRESS> 0.00000 -196.74795 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 -396.75379 263.39440 -660.14819 319.00382 DYNA PROP> 21.64084 -394.15416 270.55068 2.59964 210.14249 DYNA INTERN> 89.02126 95.35891 0.00000 33.36619 31.02079 DYNA EXTERN> -165.52568 -466.88813 0.00000 -276.50152 0.00000 DYNA PRESS> 0.00000 -140.09499 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 -396.86917 254.51227 -651.38144 308.24645 DYNA PROP> 21.27796 -394.11585 261.51690 2.75332 385.88668 DYNA INTERN> 79.04753 114.76221 0.00000 33.30824 39.09339 DYNA EXTERN> -174.55988 -465.21336 0.00000 -277.81957 0.00000 DYNA PRESS> 0.00000 -257.25779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.86917 254.51227 -651.38144 308.24645 DYNA PROP> 21.27796 -395.79846 261.51690 1.07070 385.88668 DYNA INTERN> 79.04753 114.76221 0.00000 33.30824 39.09339 DYNA EXTERN> -174.55988 -465.21336 0.00000 -277.81957 0.00000 DYNA PRESS> 0.00000 -257.25779 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 -396.06088 255.54714 -651.60802 309.49981 DYNA PROP> 22.17527 -394.22325 263.35148 1.83762 108.73136 DYNA INTERN> 83.17314 110.83849 0.00000 35.13251 33.23695 DYNA EXTERN> -165.62995 -477.93328 0.00000 -270.42588 0.00000 DYNA PRESS> 0.00000 -72.48757 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 -396.65455 246.44631 -643.10087 298.47756 DYNA PROP> 22.32486 -394.23315 253.74266 2.42141 619.43170 DYNA INTERN> 93.91752 98.67614 0.00000 43.77371 33.56279 DYNA EXTERN> -171.23929 -467.97374 0.00000 -273.81801 0.00000 DYNA PRESS> 0.00000 -412.95447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.65455 246.44631 -643.10087 298.47756 DYNA PROP> 22.32486 -393.77697 253.74266 2.87758 619.43170 DYNA INTERN> 93.91752 98.67614 0.00000 43.77371 33.56279 DYNA EXTERN> -171.23929 -467.97374 0.00000 -273.81801 0.00000 DYNA PRESS> 0.00000 -412.95447 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 -397.14982 254.40395 -651.55377 308.11526 DYNA PROP> 21.62979 -394.26856 261.52568 2.88126 287.01329 DYNA INTERN> 81.99355 110.18589 0.00000 42.91017 34.62672 DYNA EXTERN> -160.94140 -491.31223 0.00000 -269.01647 0.00000 DYNA PRESS> 0.00000 -191.34219 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 -397.26304 257.26657 -654.52961 311.58226 DYNA PROP> 21.44181 -394.17119 264.09610 3.09185 127.46546 DYNA INTERN> 89.67856 102.38818 0.00000 41.67628 35.09091 DYNA EXTERN> -168.74820 -485.46374 0.00000 -269.15159 0.00000 DYNA PRESS> 0.00000 -84.97698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.00081 244.68044 -647.68126 296.33887 AVER PROP> 21.44729 -400.59268 251.90488 2.40813 269.67991 AVER INTERN> 83.18385 110.32191 0.00000 37.19525 33.84195 AVER EXTERN> -162.43042 -476.55991 0.00000 -273.23389 0.00000 AVER PRESS> 0.00000 -179.78661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1296.00000 7.82241 8.92503 9.04199 10.80934 FLUC PROP> 0.65628 7.86251 8.78341 0.40624 271.23433 FLUC INTERN> 6.72197 6.37022 0.00000 4.71550 3.73355 FLUC EXTERN> 6.89312 7.94798 0.00000 2.60292 0.00000 FLUC PRESS> 0.00000 180.82289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30876521E-02 2.30876521E-02 E AT STEP 0 : -412.14805 -412.14805 CORR. COEFFICIENT : 0.84767206 0.84767206 VELOCITIES HAVE BEEN SCALED - 0.99177 OLD TEMPERATURE - 311.5823 NEW TEMPERATURE - 306.4776 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5184066 VELOCITY : -3.37691414E-16 7.17314897E-15 -1.86666015E-03 ANGULAR MOMENTUM : 144.30283 212.95906 -4.53338443E-11 KINETIC ENERGY : 6.12764114E-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> 648000 1296.00000 -401.53986 252.98975 -654.52961 306.40248 DYNA PROP> 21.44181 -399.26137 259.81817 2.27849 126.98249 DYNA INTERN> 89.67856 102.38818 0.00000 41.67628 35.09091 DYNA EXTERN> -168.74820 -485.46374 0.00000 -269.15159 0.00000 DYNA PRESS> 0.00000 -84.65499 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 -400.39853 255.66249 -656.06101 309.63951 DYNA PROP> 22.39158 -398.42648 263.54254 1.97205 424.85536 DYNA INTERN> 90.80232 95.94834 0.00000 35.21531 39.35494 DYNA EXTERN> -159.79317 -488.18162 0.00000 -269.40712 0.00000 DYNA PRESS> 0.00000 -283.23691 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 -400.52132 245.67198 -646.19330 297.53974 DYNA PROP> 22.05488 -398.20348 253.24034 2.31784 -0.47869 DYNA INTERN> 75.90880 121.88723 0.00000 28.86970 31.07622 DYNA EXTERN> -163.43461 -475.92120 0.00000 -264.57946 0.00000 DYNA PRESS> 0.00000 0.31913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98751 OLD TEMPERATURE - 297.5397 NEW TEMPERATURE - 290.1530 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5104178 VELOCITY : 1.01505026E-14 -8.49941954E-16 1.61726268E-03 ANGULAR MOMENTUM : 36.799866 90.974340 4.90566289E-11 KINETIC ENERGY : 4.59964103E-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> 648200 1296.40000 -406.63324 239.56006 -646.19330 290.13744 DYNA PROP> 22.05488 -404.11511 247.12653 2.51813 -1.37335 DYNA INTERN> 75.90880 121.88723 0.00000 28.86970 31.07622 DYNA EXTERN> -163.43461 -475.92120 0.00000 -264.57946 0.00000 DYNA PRESS> 0.00000 0.91556 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 -406.44764 241.50130 -647.94893 292.48852 DYNA PROP> 22.80037 -404.64237 249.35207 1.80526 442.43716 DYNA INTERN> 86.13633 102.90470 0.00000 34.50873 41.18087 DYNA EXTERN> -177.92497 -461.24028 0.00000 -273.51432 0.00000 DYNA PRESS> 0.00000 -294.95811 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 -406.92930 244.13043 -651.05974 295.67274 DYNA PROP> 21.05071 -404.56553 251.29587 2.36378 82.42027 DYNA INTERN> 75.44549 109.47116 0.00000 35.65144 42.68367 DYNA EXTERN> -169.44237 -471.82451 0.00000 -273.04461 0.00000 DYNA PRESS> 0.00000 -54.94684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92930 244.13043 -651.05974 295.67274 DYNA PROP> 21.05071 -405.82530 251.29587 1.10401 82.42027 DYNA INTERN> 75.44549 109.47116 0.00000 35.65144 42.68367 DYNA EXTERN> -169.44237 -471.82451 0.00000 -273.04461 0.00000 DYNA PRESS> 0.00000 -54.94684 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 -406.77279 256.52243 -663.29523 310.68101 DYNA PROP> 21.38494 -404.56076 263.82494 2.21204 165.95250 DYNA INTERN> 79.22135 97.82820 0.00000 36.60213 37.10653 DYNA EXTERN> -165.43366 -474.36495 0.00000 -274.25482 0.00000 DYNA PRESS> 0.00000 -110.63500 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 -407.31468 252.53783 -659.85251 305.85515 DYNA PROP> 21.29636 -404.48863 259.45583 2.82605 489.00854 DYNA INTERN> 80.48938 102.24861 0.00000 31.47894 39.62472 DYNA EXTERN> -169.88516 -474.04718 0.00000 -269.76182 0.00000 DYNA PRESS> 0.00000 -326.00570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31468 252.53783 -659.85251 305.85515 DYNA PROP> 21.29636 -405.40071 259.45583 1.91397 489.00854 DYNA INTERN> 80.48938 102.24861 0.00000 31.47894 39.62472 DYNA EXTERN> -169.88516 -474.04718 0.00000 -269.76182 0.00000 DYNA PRESS> 0.00000 -326.00570 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 -407.45682 246.10894 -653.56576 298.06896 DYNA PROP> 21.56366 -404.57821 253.20573 2.87861 467.82288 DYNA INTERN> 82.61017 105.32240 0.00000 31.75469 39.09369 DYNA EXTERN> -168.70005 -470.92212 0.00000 -272.72455 0.00000 DYNA PRESS> 0.00000 -311.88192 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 -407.30837 249.97831 -657.28668 302.75526 DYNA PROP> 21.84157 -404.70821 257.38644 2.60016 302.55661 DYNA INTERN> 85.83515 110.61262 0.00000 30.38996 33.93900 DYNA EXTERN> -164.77917 -477.97209 0.00000 -275.31215 0.00000 DYNA PRESS> 0.00000 -201.70440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.30837 249.97831 -657.28668 302.75526 DYNA PROP> 21.84157 -404.68299 257.38644 2.62538 302.55661 DYNA INTERN> 85.83515 110.61262 0.00000 30.38996 33.93900 DYNA EXTERN> -164.77917 -477.97209 0.00000 -275.31215 0.00000 DYNA PRESS> 0.00000 -201.70440 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 -406.92192 236.52518 -643.44710 286.46181 DYNA PROP> 22.12824 -404.64188 244.16924 2.28004 9.30061 DYNA INTERN> 87.81691 102.48160 0.00000 33.21370 36.74498 DYNA EXTERN> -157.60833 -473.74762 0.00000 -272.34834 0.00000 DYNA PRESS> 0.00000 -6.20041 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 -406.84330 248.43002 -655.27332 300.88008 DYNA PROP> 21.81221 -404.40470 255.83782 2.43860 560.24407 DYNA INTERN> 88.48848 115.67047 0.00000 26.85362 39.55485 DYNA EXTERN> -170.34044 -483.37404 0.00000 -272.12627 0.00000 DYNA PRESS> 0.00000 -373.49605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.76387 246.35949 -652.12335 298.37240 AVER PROP> 21.68564 -403.31880 253.69355 2.44506 241.77005 AVER INTERN> 84.16930 105.73960 0.00000 35.28394 36.87160 AVER EXTERN> -165.12963 -477.71546 0.00000 -271.34271 0.00000 AVER PRESS> 0.00000 -161.18004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1298.00000 2.50150 8.71596 8.66648 10.55612 FLUC PROP> 0.62184 2.47821 8.49634 0.40203 275.62338 FLUC INTERN> 6.04653 7.28233 0.00000 4.03244 4.48895 FLUC EXTERN> 6.51182 7.02544 0.00000 2.64367 0.00000 FLUC PRESS> 0.00000 183.74892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.94417624E-03 -5.94417624E-03 E AT STEP 0 : -400.34374 -400.34374 CORR. COEFFICIENT : -0.69240788 -0.69240788 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.84330 248.43002 -655.27332 300.88008 DYNA PROP> 21.81221 -402.05070 255.83782 4.79260 560.24407 DYNA INTERN> 88.48848 115.67047 0.00000 26.85362 39.55485 DYNA EXTERN> -170.34044 -483.37404 0.00000 -272.12627 0.00000 DYNA PRESS> 0.00000 -373.49605 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 -407.28794 250.04784 -657.33578 302.83946 DYNA PROP> 21.24515 -404.60854 257.17291 2.67939 492.60655 DYNA INTERN> 84.45097 96.78161 0.00000 39.08600 32.37044 DYNA EXTERN> -164.18235 -474.02539 0.00000 -271.81705 0.00000 DYNA PRESS> 0.00000 -328.40436 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 -407.40219 254.03429 -661.43648 307.66756 DYNA PROP> 21.15082 -404.59482 261.16750 2.80736 490.93606 DYNA INTERN> 81.47835 105.07143 0.00000 33.82565 30.63615 DYNA EXTERN> -163.81201 -474.74465 0.00000 -273.89140 0.00000 DYNA PRESS> 0.00000 -327.29071 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> 649200 1298.40000 -407.40219 254.03429 -661.43648 307.66756 DYNA PROP> 21.15082 -403.17786 261.16750 4.22433 490.93606 DYNA INTERN> 81.47835 105.07143 0.00000 33.82565 30.63615 DYNA EXTERN> -163.81201 -474.74465 0.00000 -273.89140 0.00000 DYNA PRESS> 0.00000 -327.29071 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 -407.61344 249.07741 -656.69085 301.66415 DYNA PROP> 21.40583 -404.63375 256.12234 2.97969 -72.95513 DYNA INTERN> 83.94026 106.17193 0.00000 36.42673 30.48715 DYNA EXTERN> -169.88921 -468.26593 0.00000 -275.56178 0.00000 DYNA PRESS> 0.00000 48.63675 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 -408.06062 254.32634 -662.38695 308.02126 DYNA PROP> 20.87140 -404.64930 261.05540 3.41131 622.57712 DYNA INTERN> 84.94768 103.90644 0.00000 33.66300 29.21248 DYNA EXTERN> -165.66937 -469.55528 0.00000 -278.89189 0.00000 DYNA PRESS> 0.00000 -415.05141 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> 649400 1298.80000 -408.06062 254.32634 -662.38695 308.02126 DYNA PROP> 20.87140 -404.19294 261.05540 3.86767 622.57712 DYNA INTERN> 84.94768 103.90644 0.00000 33.66300 29.21248 DYNA EXTERN> -165.66937 -469.55528 0.00000 -278.89189 0.00000 DYNA PRESS> 0.00000 -415.05141 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 -407.09706 250.11525 -657.21230 302.92110 DYNA PROP> 21.85806 -404.62412 257.63091 2.47293 531.39482 DYNA INTERN> 87.88095 101.10863 0.00000 34.84950 27.24387 DYNA EXTERN> -149.10352 -487.39304 0.00000 -271.79869 0.00000 DYNA PRESS> 0.00000 -354.26321 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 -408.26130 242.77746 -651.03876 294.03411 DYNA PROP> 20.17692 -404.61131 249.11614 3.65000 712.16867 DYNA INTERN> 75.93511 111.07413 0.00000 33.80830 36.26965 DYNA EXTERN> -168.44487 -466.39791 0.00000 -273.28318 0.00000 DYNA PRESS> 0.00000 -474.77911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.26130 242.77746 -651.03876 294.03411 DYNA PROP> 20.17692 -406.27274 249.11614 1.98857 712.16867 DYNA INTERN> 75.93511 111.07413 0.00000 33.80830 36.26965 DYNA EXTERN> -168.44487 -466.39791 0.00000 -273.28318 0.00000 DYNA PRESS> 0.00000 -474.77911 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 -406.16173 236.60925 -642.77098 286.56364 DYNA PROP> 23.03227 -404.54971 244.86629 1.61202 347.95283 DYNA INTERN> 86.73589 113.30203 0.00000 32.95182 34.33631 DYNA EXTERN> -153.56003 -491.28987 0.00000 -265.24713 0.00000 DYNA PRESS> 0.00000 -231.96855 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 -407.75847 249.54459 -657.30306 302.22997 DYNA PROP> 21.10945 -404.51478 256.35828 3.24369 83.26667 DYNA INTERN> 76.83575 107.88827 0.00000 30.07936 40.86837 DYNA EXTERN> -166.48505 -480.50803 0.00000 -265.98174 0.00000 DYNA PRESS> 0.00000 -55.51111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.75847 249.54459 -657.30306 302.22997 DYNA PROP> 21.10945 -407.02097 256.35828 0.73750 83.26667 DYNA INTERN> 76.83575 107.88827 0.00000 30.07936 40.86837 DYNA EXTERN> -166.48505 -480.50803 0.00000 -265.98174 0.00000 DYNA PRESS> 0.00000 -55.51111 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 -406.88241 247.73808 -654.62048 300.04205 DYNA PROP> 22.24724 -404.70868 255.37008 2.17373 200.48485 DYNA INTERN> 90.79770 114.33282 0.00000 33.58594 28.58842 DYNA EXTERN> -165.94433 -487.28147 0.00000 -268.69955 0.00000 DYNA PRESS> 0.00000 -133.65656 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 -407.03207 247.30938 -654.34145 299.52285 DYNA PROP> 22.18043 -404.51475 254.81194 2.51732 421.09990 DYNA INTERN> 89.20263 96.54614 0.00000 41.24698 29.68777 DYNA EXTERN> -155.28739 -487.46165 0.00000 -268.27593 0.00000 DYNA PRESS> 0.00000 -280.73327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.08567 244.84864 -651.93432 296.54258 AVER PROP> 21.85209 -404.60247 252.30063 2.48320 256.53319 AVER INTERN> 83.89563 107.26234 0.00000 33.83006 34.17472 AVER EXTERN> -161.62835 -478.40092 0.00000 -271.06781 0.00000 AVER PRESS> 0.00000 -171.02213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1300.00000 0.48824 8.93261 9.24825 10.81852 FLUC PROP> 0.77936 0.11220 8.63005 0.52404 265.73356 FLUC INTERN> 6.35201 7.30656 0.00000 3.98151 4.01994 FLUC EXTERN> 6.53827 7.97098 0.00000 3.49848 0.00000 FLUC PRESS> 0.00000 177.15571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.18631771E-05 -2.18631771E-05 E AT STEP 0 : -404.59153 -404.59153 CORR. COEFFICIENT : -5.62515801E-02 -5.62515801E-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> 650000 1300.00000 -407.03207 247.30938 -654.34145 299.52285 DYNA PROP> 22.18043 -404.67194 254.81194 2.36013 421.09990 DYNA INTERN> 89.20263 96.54614 0.00000 41.24698 29.68777 DYNA EXTERN> -155.28739 -487.46165 0.00000 -268.27593 0.00000 DYNA PRESS> 0.00000 -280.73327 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 -407.13563 248.79383 -655.92947 301.32070 DYNA PROP> 22.06881 -404.54334 256.25456 2.59230 497.99229 DYNA INTERN> 87.73432 107.58300 0.00000 46.77846 29.57805 DYNA EXTERN> -164.86821 -491.72266 0.00000 -271.01243 0.00000 DYNA PRESS> 0.00000 -331.99486 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 -407.26457 251.35314 -658.61771 304.42034 DYNA PROP> 21.51926 -404.34722 258.50663 2.91735 -202.21519 DYNA INTERN> 84.81516 98.18857 0.00000 36.29475 32.88791 DYNA EXTERN> -161.61154 -482.08313 0.00000 -267.10943 0.00000 DYNA PRESS> 0.00000 134.81013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26457 251.35314 -658.61771 304.42034 DYNA PROP> 21.51926 -407.04854 258.50663 0.21603 -202.21519 DYNA INTERN> 84.81516 98.18857 0.00000 36.29475 32.88791 DYNA EXTERN> -161.61154 -482.08313 0.00000 -267.10943 0.00000 DYNA PRESS> 0.00000 134.81013 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 -407.13339 242.66730 -649.80069 293.90070 DYNA PROP> 22.32447 -404.64316 250.35630 2.49022 505.66913 DYNA INTERN> 91.49874 107.58182 0.00000 36.18339 33.13834 DYNA EXTERN> -173.91180 -474.90909 0.00000 -269.38209 0.00000 DYNA PRESS> 0.00000 -337.11276 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 -406.61620 249.49578 -656.11198 302.17085 DYNA PROP> 22.58980 -404.49379 257.19839 2.12241 231.52092 DYNA INTERN> 88.54645 107.63104 0.00000 36.91566 32.70356 DYNA EXTERN> -166.13082 -489.37449 0.00000 -266.40339 0.00000 DYNA PRESS> 0.00000 -154.34728 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> 650400 1300.80000 -406.61620 249.49578 -656.11198 302.17085 DYNA PROP> 22.58980 -405.10650 257.19839 1.50970 231.52092 DYNA INTERN> 88.54645 107.63104 0.00000 36.91566 32.70356 DYNA EXTERN> -166.13082 -489.37449 0.00000 -266.40339 0.00000 DYNA PRESS> 0.00000 -154.34728 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 -406.84009 239.25009 -646.09018 289.76203 DYNA PROP> 22.64249 -404.63118 246.79988 2.20891 825.02987 DYNA INTERN> 90.58461 119.35890 0.00000 37.09003 25.70934 DYNA EXTERN> -166.60774 -480.50708 0.00000 -271.71826 0.00000 DYNA PRESS> 0.00000 -550.01991 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 -406.98958 241.53492 -648.52451 292.52925 DYNA PROP> 22.07544 -404.64663 248.93738 2.34296 326.44653 DYNA INTERN> 87.42643 105.96165 0.00000 36.55551 32.48532 DYNA EXTERN> -162.70267 -472.58471 0.00000 -275.66603 0.00000 DYNA PRESS> 0.00000 -217.63102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98958 241.53492 -648.52451 292.52925 DYNA PROP> 22.07544 -406.11905 248.93738 0.87053 326.44653 DYNA INTERN> 87.42643 105.96165 0.00000 36.55551 32.48532 DYNA EXTERN> -162.70267 -472.58471 0.00000 -275.66603 0.00000 DYNA PRESS> 0.00000 -217.63102 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 -407.30489 234.52465 -641.82953 284.03892 DYNA PROP> 21.30346 -404.55920 241.56560 2.74569 13.63416 DYNA INTERN> 83.60090 114.94643 0.00000 44.22096 32.37872 DYNA EXTERN> -178.97728 -463.47186 0.00000 -274.52741 0.00000 DYNA PRESS> 0.00000 -9.08944 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 -406.94665 245.73282 -652.67947 297.61343 DYNA PROP> 21.79049 -404.38482 253.14833 2.56183 -165.61939 DYNA INTERN> 75.39774 115.11627 0.00000 33.34930 29.27748 DYNA EXTERN> -166.39161 -470.31971 0.00000 -269.10896 0.00000 DYNA PRESS> 0.00000 110.41293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94665 245.73282 -652.67947 297.61343 DYNA PROP> 21.79049 -405.15153 253.14833 1.79511 -165.61939 DYNA INTERN> 75.39774 115.11627 0.00000 33.34930 29.27748 DYNA EXTERN> -166.39161 -470.31971 0.00000 -269.10896 0.00000 DYNA PRESS> 0.00000 110.41293 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 -406.19198 236.50601 -642.69799 286.43860 DYNA PROP> 22.91727 -404.25298 244.76493 1.93900 351.61959 DYNA INTERN> 98.72480 113.35302 0.00000 33.79647 30.21146 DYNA EXTERN> -168.74660 -484.29298 0.00000 -265.74416 0.00000 DYNA PRESS> 0.00000 -234.41306 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 -406.93907 254.57854 -661.51761 308.32671 DYNA PROP> 22.33702 -404.35778 261.99108 2.58130 208.73601 DYNA INTERN> 85.80406 101.57405 0.00000 35.30874 34.93465 DYNA EXTERN> -172.72518 -475.34982 0.00000 -271.06412 0.00000 DYNA PRESS> 0.00000 -139.15734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.98782 245.96659 -652.95441 297.89655 AVER PROP> 21.96200 -404.49056 253.45971 2.49726 260.48774 AVER INTERN> 84.46132 108.63711 0.00000 37.94511 32.88121 AVER EXTERN> -165.86683 -481.13963 0.00000 -269.87271 0.00000 AVER PRESS> 0.00000 -173.65849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1302.00000 0.39280 8.68674 8.92169 10.52074 FLUC PROP> 0.63943 0.12887 8.45955 0.41555 246.25009 FLUC INTERN> 6.17342 6.67959 0.00000 4.52102 4.01749 FLUC EXTERN> 6.97671 7.47603 0.00000 3.13691 0.00000 FLUC PRESS> 0.00000 164.16672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56979579E-04 1.56979579E-04 E AT STEP 0 : -404.56913 -404.56913 CORR. COEFFICIENT : 0.35163730 0.35163730 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.93907 254.57854 -661.51761 308.32671 DYNA PROP> 22.33702 -405.94571 261.99108 0.99336 208.73601 DYNA INTERN> 85.80406 101.57405 0.00000 35.30874 34.93465 DYNA EXTERN> -172.72518 -475.34982 0.00000 -271.06412 0.00000 DYNA PRESS> 0.00000 -139.15734 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 -406.66945 241.94467 -648.61413 293.02551 DYNA PROP> 23.06541 -404.49636 249.89074 2.17309 -414.85540 DYNA INTERN> 83.22262 109.16125 0.00000 38.59323 28.91721 DYNA EXTERN> -151.32150 -487.50988 0.00000 -269.67706 0.00000 DYNA PRESS> 0.00000 276.57026 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 -407.19587 255.99196 -663.18783 310.03854 DYNA PROP> 22.30723 -404.41995 263.36713 2.77592 726.87355 DYNA INTERN> 89.91032 101.80960 0.00000 33.48284 32.42732 DYNA EXTERN> -166.08574 -486.06112 0.00000 -268.67106 0.00000 DYNA PRESS> 0.00000 -484.58237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.19587 255.99196 -663.18783 310.03854 DYNA PROP> 22.30723 -404.89988 263.36713 2.29598 726.87355 DYNA INTERN> 89.91032 101.80960 0.00000 33.48284 32.42732 DYNA EXTERN> -166.08574 -486.06112 0.00000 -268.67106 0.00000 DYNA PRESS> 0.00000 -484.58237 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 -406.54482 242.94241 -649.48722 294.23389 DYNA PROP> 22.31224 -404.31107 250.66774 2.23375 472.80576 DYNA INTERN> 90.88763 101.04027 0.00000 32.12996 41.06773 DYNA EXTERN> -162.59973 -487.13885 0.00000 -264.87424 0.00000 DYNA PRESS> 0.00000 -315.20384 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 -406.76184 244.25023 -651.01207 295.81783 DYNA PROP> 21.89275 -404.29098 251.81557 2.47086 807.56433 DYNA INTERN> 91.85368 100.76874 0.00000 36.54748 31.93199 DYNA EXTERN> -159.37942 -491.73003 0.00000 -261.00452 0.00000 DYNA PRESS> 0.00000 -538.37622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76184 244.25023 -651.01207 295.81783 DYNA PROP> 21.89275 -406.65433 251.81557 0.10751 807.56433 DYNA INTERN> 91.85368 100.76874 0.00000 36.54748 31.93199 DYNA EXTERN> -159.37942 -491.73003 0.00000 -261.00452 0.00000 DYNA PRESS> 0.00000 -538.37622 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 -406.79964 246.40356 -653.20320 298.42578 DYNA PROP> 21.78366 -404.34980 253.92858 2.44984 398.06125 DYNA INTERN> 89.01218 117.42106 0.00000 31.10834 27.90186 DYNA EXTERN> -171.40997 -481.58672 0.00000 -265.64996 0.00000 DYNA PRESS> 0.00000 -265.37417 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 -406.55073 241.13782 -647.68854 292.04830 DYNA PROP> 22.67050 -404.58131 249.08552 1.96942 -28.91772 DYNA INTERN> 85.80520 127.16805 0.00000 30.53531 35.21871 DYNA EXTERN> -172.68512 -481.84630 0.00000 -271.88439 0.00000 DYNA PRESS> 0.00000 19.27848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99000 OLD TEMPERATURE - 292.0483 NEW TEMPERATURE - 286.2391 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1011982 VELOCITY : 4.82717732E-15 -4.82665845E-15 6.93713672E-03 ANGULAR MOMENTUM : -148.41613 171.69934 -7.44883158E-11 KINETIC ENERGY : 8.46298003E-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> 651600 1303.20000 -411.47198 236.21656 -647.68854 286.08804 DYNA PROP> 22.67050 -408.82484 244.16254 2.64714 -29.56543 DYNA INTERN> 85.80520 127.16805 0.00000 30.53531 35.21871 DYNA EXTERN> -172.68512 -481.84630 0.00000 -271.88439 0.00000 DYNA PRESS> 0.00000 19.71029 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 -411.50592 241.71138 -653.21730 292.74296 DYNA PROP> 22.66690 -409.68803 249.79075 1.81789 92.10578 DYNA INTERN> 88.50247 125.14594 0.00000 32.10741 31.65101 DYNA EXTERN> -176.76265 -478.69462 0.00000 -275.16687 0.00000 DYNA PRESS> 0.00000 -61.40385 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 -411.31277 244.41469 -655.72746 296.01701 DYNA PROP> 23.11994 -409.70270 252.83939 1.61008 340.81179 DYNA INTERN> 88.24823 94.83280 0.00000 44.94124 32.06661 DYNA EXTERN> -165.64348 -478.72657 0.00000 -271.44630 0.00000 DYNA PRESS> 0.00000 -227.20786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.31277 244.41469 -655.72746 296.01701 DYNA PROP> 23.11994 -410.70132 252.83939 0.61145 340.81179 DYNA INTERN> 88.24823 94.83280 0.00000 44.94124 32.06661 DYNA EXTERN> -165.64348 -478.72657 0.00000 -271.44630 0.00000 DYNA PRESS> 0.00000 -227.20786 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 -412.68967 261.13191 -673.82158 316.26367 DYNA PROP> 21.58109 -409.59261 268.32631 3.09706 -89.65635 DYNA INTERN> 80.64415 93.24416 0.00000 36.66158 34.70601 DYNA EXTERN> -161.02660 -485.87175 0.00000 -272.17913 0.00000 DYNA PRESS> 0.00000 59.77090 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 -412.04682 244.69721 -656.74403 296.35917 DYNA PROP> 22.70788 -409.65779 252.63928 2.38903 539.58843 DYNA INTERN> 94.69811 100.05854 0.00000 38.03363 32.41516 DYNA EXTERN> -174.98853 -474.21711 0.00000 -272.74382 0.00000 DYNA PRESS> 0.00000 -359.72562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.98952 246.53919 -655.52871 298.59004 AVER PROP> 22.06169 -406.47457 254.08212 2.51495 248.26877 AVER INTERN> 86.68402 106.68048 0.00000 35.18423 34.61747 AVER EXTERN> -165.83965 -483.28224 0.00000 -269.57301 0.00000 AVER PRESS> 0.00000 -165.51251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1304.00000 2.60954 8.80612 9.03899 10.66533 FLUC PROP> 0.70099 2.56664 8.52397 0.46540 308.92208 FLUC INTERN> 6.85758 7.10740 0.00000 3.85801 4.11676 FLUC EXTERN> 6.48982 7.12892 0.00000 4.19115 0.00000 FLUC PRESS> 0.00000 205.94805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.54954024E-03 -7.54954024E-03 E AT STEP 0 : -402.69603 -402.69603 CORR. COEFFICIENT : -0.84911009 -0.84911009 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.04682 244.69721 -656.74403 296.35917 DYNA PROP> 22.70788 -408.61128 252.63928 3.43554 539.58843 DYNA INTERN> 94.69811 100.05854 0.00000 38.03363 32.41516 DYNA EXTERN> -174.98853 -474.21711 0.00000 -272.74382 0.00000 DYNA PRESS> 0.00000 -359.72562 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 -412.32331 235.09543 -647.41874 284.73020 DYNA PROP> 22.05654 -409.51976 242.48516 2.80356 513.16438 DYNA INTERN> 82.65372 114.77463 0.00000 29.81289 37.87519 DYNA EXTERN> -168.09202 -469.50048 0.00000 -274.94266 0.00000 DYNA PRESS> 0.00000 -342.10958 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 -411.81873 228.47350 -640.29222 276.71021 DYNA PROP> 22.45457 -409.64504 236.26808 2.17369 214.28206 DYNA INTERN> 88.95280 104.52747 0.00000 37.34577 33.74607 DYNA EXTERN> -156.03934 -477.45721 0.00000 -271.36778 0.00000 DYNA PRESS> 0.00000 -142.85470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.81873 228.47350 -640.29222 276.71021 DYNA PROP> 22.45457 -411.15769 236.26808 0.66104 214.28206 DYNA INTERN> 88.95280 104.52747 0.00000 37.34577 33.74607 DYNA EXTERN> -156.03934 -477.45721 0.00000 -271.36778 0.00000 DYNA PRESS> 0.00000 -142.85470 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 -411.81816 243.68160 -655.49976 295.12914 DYNA PROP> 21.75128 -409.38480 251.11562 2.43336 368.29466 DYNA INTERN> 85.95464 104.12891 0.00000 36.18083 33.99131 DYNA EXTERN> -163.12171 -483.87537 0.00000 -268.75836 0.00000 DYNA PRESS> 0.00000 -245.52977 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 -411.62852 238.80331 -650.43183 289.22092 DYNA PROP> 21.92242 -409.60852 246.38720 2.02000 137.87535 DYNA INTERN> 77.93884 114.29051 0.00000 39.85450 41.03775 DYNA EXTERN> -166.43789 -488.22480 0.00000 -268.89075 0.00000 DYNA PRESS> 0.00000 -91.91690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.62852 238.80331 -650.43183 289.22092 DYNA PROP> 21.92242 -413.69091 246.38720 -2.06239 137.87535 DYNA INTERN> 77.93884 114.29051 0.00000 39.85450 41.03775 DYNA EXTERN> -166.43789 -488.22480 0.00000 -268.89075 0.00000 DYNA PRESS> 0.00000 -91.91690 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 -412.08778 247.27243 -659.36021 299.47810 DYNA PROP> 21.01683 -409.36702 254.21265 2.72076 113.24522 DYNA INTERN> 79.98941 102.78296 0.00000 33.92891 38.35859 DYNA EXTERN> -162.72959 -483.37381 0.00000 -268.31668 0.00000 DYNA PRESS> 0.00000 -75.49682 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 -411.55030 229.19619 -640.74649 277.58549 DYNA PROP> 22.30164 -409.40253 236.78625 2.14776 614.38565 DYNA INTERN> 98.96514 99.50019 0.00000 35.76508 33.51040 DYNA EXTERN> -157.01514 -481.53965 0.00000 -269.93250 0.00000 DYNA PRESS> 0.00000 -409.59043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03502 OLD TEMPERATURE - 277.5855 NEW TEMPERATURE - 297.3698 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3164759 VELOCITY : -9.80700312E-15 1.06495587E-14 -6.52984449E-03 ANGULAR MOMENTUM : -11.664897 169.26938 -3.31534326E-11 KINETIC ENERGY : 7.49839797E-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> 652600 1305.20000 -395.31293 245.43356 -640.74649 297.25099 DYNA PROP> 22.30164 -392.78310 253.02781 2.52983 616.31377 DYNA INTERN> 98.96514 99.50019 0.00000 35.76508 33.51040 DYNA EXTERN> -157.01514 -481.53965 0.00000 -269.93250 0.00000 DYNA PRESS> 0.00000 -410.87584 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 -395.65450 255.70339 -651.35789 309.68905 DYNA PROP> 22.23023 -392.80350 263.00670 2.85100 123.68105 DYNA INTERN> 84.13979 102.77338 0.00000 36.93150 34.07839 DYNA EXTERN> -159.89262 -478.48196 0.00000 -270.90637 0.00000 DYNA PRESS> 0.00000 -82.45404 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 -394.74012 244.38485 -639.12497 295.98087 DYNA PROP> 23.37714 -392.95195 252.56451 1.78817 804.79554 DYNA INTERN> 106.24386 99.54843 0.00000 35.89633 34.72719 DYNA EXTERN> -160.81363 -483.40316 0.00000 -271.32400 0.00000 DYNA PRESS> 0.00000 -536.53036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.74012 244.38485 -639.12497 295.98087 DYNA PROP> 23.37714 -392.23703 252.56451 2.50309 804.79554 DYNA INTERN> 106.24386 99.54843 0.00000 35.89633 34.72719 DYNA EXTERN> -160.81363 -483.40316 0.00000 -271.32400 0.00000 DYNA PRESS> 0.00000 -536.53036 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 -395.80010 257.63291 -653.43301 312.02594 DYNA PROP> 21.39370 -392.98810 264.76912 2.81200 445.41464 DYNA INTERN> 82.32087 101.44718 0.00000 34.72644 31.53052 DYNA EXTERN> -158.16232 -471.86933 0.00000 -273.42636 0.00000 DYNA PRESS> 0.00000 -296.94309 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 -395.47469 238.21015 -633.68484 288.50253 DYNA PROP> 22.47897 -393.13826 245.78140 2.33643 204.99975 DYNA INTERN> 91.36089 109.07029 0.00000 35.62789 37.50191 DYNA EXTERN> -151.66188 -479.11857 0.00000 -276.46537 0.00000 DYNA PRESS> 0.00000 -136.66650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.36633 243.71178 -649.07811 295.16570 AVER PROP> 21.90721 -402.87256 251.19444 2.49377 250.25649 AVER INTERN> 85.36747 107.01526 0.00000 34.91941 35.21311 AVER EXTERN> -158.86652 -481.75020 0.00000 -270.97664 0.00000 AVER PRESS> 0.00000 -166.83766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1306.00000 8.10156 8.93832 10.15954 10.82543 FLUC PROP> 0.73327 8.10936 8.70037 0.48836 262.57996 FLUC INTERN> 6.54791 6.68645 0.00000 3.01918 4.21276 FLUC EXTERN> 6.34629 6.38809 0.00000 2.23647 0.00000 FLUC PRESS> 0.00000 175.05331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.38725793E-02 2.38725793E-02 E AT STEP 0 : -414.82079 -414.82079 CORR. COEFFICIENT : 0.84981046 0.84981046 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.47469 238.21015 -633.68484 288.50253 DYNA PROP> 22.47897 -393.53187 245.78140 1.94282 204.99975 DYNA INTERN> 91.36089 109.07029 0.00000 35.62789 37.50191 DYNA EXTERN> -151.66188 -479.11857 0.00000 -276.46537 0.00000 DYNA PRESS> 0.00000 -136.66650 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 -395.80926 250.81335 -646.62261 303.76659 DYNA PROP> 21.32283 -393.08143 257.92809 2.72783 507.67069 DYNA INTERN> 83.94132 114.24747 0.00000 34.72340 37.01499 DYNA EXTERN> -171.19818 -469.70024 0.00000 -275.65138 0.00000 DYNA PRESS> 0.00000 -338.44713 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 -395.03795 241.41916 -636.45711 292.38904 DYNA PROP> 22.41868 -393.04374 249.30329 1.99421 273.82338 DYNA INTERN> 81.11163 108.50243 0.00000 44.86874 31.64936 DYNA EXTERN> -154.21796 -477.87072 0.00000 -270.50058 0.00000 DYNA PRESS> 0.00000 -182.54892 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99257 OLD TEMPERATURE - 292.3890 NEW TEMPERATURE - 288.0623 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3568691 VELOCITY : -3.15340428E-15 4.60924475E-16 -3.55183187E-03 ANGULAR MOMENTUM : -12.159251 70.824685 -3.51601774E-11 KINETIC ENERGY : 2.21854177E-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> 653200 1306.40000 -398.63664 237.82047 -636.45711 288.03058 DYNA PROP> 22.41868 -396.00963 245.70348 2.62701 273.35285 DYNA INTERN> 81.11163 108.50243 0.00000 44.86874 31.64936 DYNA EXTERN> -154.21796 -477.87072 0.00000 -270.50058 0.00000 DYNA PRESS> 0.00000 -182.23523 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 -399.59314 251.65384 -651.24698 304.78453 DYNA PROP> 20.92112 -396.58838 258.49972 3.00476 554.49581 DYNA INTERN> 89.19432 107.98135 0.00000 37.16707 29.73177 DYNA EXTERN> -171.03025 -466.54810 0.00000 -277.74314 0.00000 DYNA PRESS> 0.00000 -369.66387 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 -399.18024 250.19490 -649.37515 303.01758 DYNA PROP> 21.82666 -396.65888 257.51520 2.52136 113.80888 DYNA INTERN> 86.34508 107.13323 0.00000 40.21679 32.39017 DYNA EXTERN> -161.86360 -480.36013 0.00000 -273.23670 0.00000 DYNA PRESS> 0.00000 -75.87259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98357 OLD TEMPERATURE - 303.0176 NEW TEMPERATURE - 293.1407 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3538926 VELOCITY : 4.54990096E-16 7.68628336E-15 4.69963628E-04 ANGULAR MOMENTUM : 19.659447 19.344220 -2.18509626E-11 KINETIC ENERGY : 3.88410806E-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> 653400 1306.80000 -407.33630 242.03885 -649.37515 293.13957 DYNA PROP> 21.82666 -404.89697 249.35770 2.43932 112.91794 DYNA INTERN> 86.34508 107.13323 0.00000 40.21679 32.39017 DYNA EXTERN> -161.86360 -480.36013 0.00000 -273.23670 0.00000 DYNA PRESS> 0.00000 -75.27863 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 -407.35130 244.42667 -651.77797 296.03152 DYNA PROP> 21.61004 -404.81810 251.71806 2.53320 189.51830 DYNA INTERN> 84.48690 107.82639 0.00000 38.73164 43.90731 DYNA EXTERN> -168.79340 -486.46102 0.00000 -271.47580 0.00000 DYNA PRESS> 0.00000 -126.34553 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 -407.35761 254.78304 -662.14065 308.57439 DYNA PROP> 21.47771 -404.74728 261.87666 2.61033 80.31234 DYNA INTERN> 83.82135 102.94815 0.00000 32.40921 35.88975 DYNA EXTERN> -168.68291 -480.82273 0.00000 -267.70346 0.00000 DYNA PRESS> 0.00000 -53.54156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.35761 254.78304 -662.14065 308.57439 DYNA PROP> 21.47771 -406.58176 261.87666 0.77585 80.31234 DYNA INTERN> 83.82135 102.94815 0.00000 32.40921 35.88975 DYNA EXTERN> -168.68291 -480.82273 0.00000 -267.70346 0.00000 DYNA PRESS> 0.00000 -53.54156 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 -406.26111 241.76269 -648.02380 292.80510 DYNA PROP> 22.78317 -404.75954 249.88989 1.50157 601.41510 DYNA INTERN> 93.28267 112.88731 0.00000 30.63681 28.83586 DYNA EXTERN> -169.70258 -474.32136 0.00000 -269.64251 0.00000 DYNA PRESS> 0.00000 -400.94340 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 -406.77254 251.12007 -657.89260 304.13806 DYNA PROP> 21.45581 -404.64422 258.71014 2.12832 639.73843 DYNA INTERN> 85.59237 118.05891 0.00000 30.56493 26.83617 DYNA EXTERN> -161.33923 -486.66689 0.00000 -270.93886 0.00000 DYNA PRESS> 0.00000 -426.49229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99052 OLD TEMPERATURE - 304.1381 NEW TEMPERATURE - 298.3981 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3754164 VELOCITY : -5.60053856E-15 -1.28013392E-14 -2.80604998E-03 ANGULAR MOMENTUM : -27.320707 48.923770 1.08500139E-10 KINETIC ENERGY : 1.38469337E-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> 653800 1307.60000 -411.52822 246.36438 -657.89260 298.37833 DYNA PROP> 21.45581 -408.99958 253.95351 2.52864 639.23910 DYNA INTERN> 85.59237 118.05891 0.00000 30.56493 26.83617 DYNA EXTERN> -161.33923 -486.66689 0.00000 -270.93886 0.00000 DYNA PRESS> 0.00000 -426.15940 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 -412.39520 254.33999 -666.73520 308.03780 DYNA PROP> 21.10228 -409.68170 261.19828 2.71350 452.45680 DYNA INTERN> 81.00022 109.22115 0.00000 38.08729 31.35507 DYNA EXTERN> -165.50154 -489.66492 0.00000 -271.23247 0.00000 DYNA PRESS> 0.00000 -301.63787 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 -412.00617 256.44022 -668.44639 310.58145 DYNA PROP> 21.63808 -409.57135 263.41515 2.43482 178.50875 DYNA INTERN> 80.44785 110.04017 0.00000 38.63777 30.98969 DYNA EXTERN> -170.36078 -489.98057 0.00000 -268.22053 0.00000 DYNA PRESS> 0.00000 -119.00584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.19404 248.85229 -653.04633 301.39150 AVER PROP> 21.69324 -401.75974 256.15409 2.43430 249.33459 AVER INTERN> 83.91905 108.82805 0.00000 36.21356 34.61338 AVER EXTERN> -163.54939 -481.22334 0.00000 -271.84765 0.00000 AVER PRESS> 0.00000 -166.22306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1308.00000 6.02544 8.58418 9.68956 10.39653 FLUC PROP> 0.62835 6.03942 8.37584 0.41752 287.72114 FLUC INTERN> 6.45013 7.78360 0.00000 4.43234 3.86643 FLUC EXTERN> 6.89754 8.27438 0.00000 3.11058 0.00000 FLUC PRESS> 0.00000 191.81409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.97768275E-02 -1.97768275E-02 E AT STEP 0 : -391.86144 -391.86144 CORR. COEFFICIENT : -0.94530273 -0.94530273 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.00617 256.44022 -668.44639 310.58145 DYNA PROP> 21.63808 -409.79632 263.41515 2.20984 178.50875 DYNA INTERN> 80.44785 110.04017 0.00000 38.63777 30.98969 DYNA EXTERN> -170.36078 -489.98057 0.00000 -268.22053 0.00000 DYNA PRESS> 0.00000 -119.00584 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 -412.07053 252.55758 -664.62812 305.87908 DYNA PROP> 21.50728 -409.47642 259.58848 2.59411 409.25540 DYNA INTERN> 84.75943 103.77710 0.00000 28.28626 36.04613 DYNA EXTERN> -167.15079 -480.06396 0.00000 -270.28229 0.00000 DYNA PRESS> 0.00000 -272.83693 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 -412.12429 231.29365 -643.41794 280.12577 DYNA PROP> 21.13925 -409.63707 238.31062 2.48722 -2.61350 DYNA INTERN> 77.41017 120.96084 0.00000 43.74151 34.86240 DYNA EXTERN> -168.15881 -480.00342 0.00000 -272.23062 0.00000 DYNA PRESS> 0.00000 1.74233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.12429 231.29365 -643.41794 280.12577 DYNA PROP> 21.13925 -409.99101 238.31062 2.13328 -2.61350 DYNA INTERN> 77.41017 120.96084 0.00000 43.74151 34.86240 DYNA EXTERN> -168.15881 -480.00342 0.00000 -272.23062 0.00000 DYNA PRESS> 0.00000 1.74233 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 -411.41300 225.45294 -636.86594 273.05194 DYNA PROP> 22.19197 -409.69851 233.25581 1.71449 751.47710 DYNA INTERN> 94.31908 114.75209 0.00000 37.66730 30.77815 DYNA EXTERN> -166.17627 -474.98327 0.00000 -273.22302 0.00000 DYNA PRESS> 0.00000 -500.98473 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 -411.81506 242.14924 -653.96430 293.27327 DYNA PROP> 21.22549 -409.55747 249.44113 2.25759 86.24034 DYNA INTERN> 78.05759 110.86173 0.00000 29.71620 38.02221 DYNA EXTERN> -160.71955 -478.11716 0.00000 -271.78532 0.00000 DYNA PRESS> 0.00000 -57.49356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.81506 242.14924 -653.96430 293.27327 DYNA PROP> 21.22549 -409.98044 249.44113 1.83462 86.24034 DYNA INTERN> 78.05759 110.86173 0.00000 29.71620 38.02221 DYNA EXTERN> -160.71955 -478.11716 0.00000 -271.78532 0.00000 DYNA PRESS> 0.00000 -57.49356 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 -411.74645 241.53624 -653.28269 292.53084 DYNA PROP> 21.27666 -409.33630 248.90274 2.41015 510.89298 DYNA INTERN> 83.58138 110.22589 0.00000 39.30732 30.85775 DYNA EXTERN> -170.17749 -477.71626 0.00000 -269.36130 0.00000 DYNA PRESS> 0.00000 -340.59532 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 -411.79668 251.65550 -663.45218 304.78654 DYNA PROP> 21.66286 -409.76919 259.16814 2.02749 460.07061 DYNA INTERN> 88.23967 108.32201 0.00000 29.10280 29.01805 DYNA EXTERN> -171.10719 -473.57875 0.00000 -273.44877 0.00000 DYNA PRESS> 0.00000 -306.71374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.79668 251.65550 -663.45218 304.78654 DYNA PROP> 21.66286 -407.39214 259.16814 4.40455 460.07061 DYNA INTERN> 88.23967 108.32201 0.00000 29.10280 29.01805 DYNA EXTERN> -171.10719 -473.57875 0.00000 -273.44877 0.00000 DYNA PRESS> 0.00000 -306.71374 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 -412.53513 265.64449 -678.17962 321.72898 DYNA PROP> 20.84469 -409.55175 272.35634 2.98338 359.02762 DYNA INTERN> 76.57333 108.19773 0.00000 35.55487 27.81172 DYNA EXTERN> -163.44559 -492.26154 0.00000 -270.61014 0.00000 DYNA PRESS> 0.00000 -239.35175 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 -412.28066 253.07302 -665.35367 306.50333 DYNA PROP> 21.04497 -409.52063 259.81775 2.76003 354.72591 DYNA INTERN> 89.26515 104.35309 0.00000 28.63942 36.46536 DYNA EXTERN> -163.59226 -490.59430 0.00000 -269.89013 0.00000 DYNA PRESS> 0.00000 -236.48394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.28066 253.07302 -665.35367 306.50333 DYNA PROP> 21.04497 -412.38295 259.81775 -0.10229 354.72591 DYNA INTERN> 89.26515 104.35309 0.00000 28.63942 36.46536 DYNA EXTERN> -163.59226 -490.59430 0.00000 -269.89013 0.00000 DYNA PRESS> 0.00000 -236.48394 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 -412.13519 252.53693 -664.67212 305.85407 DYNA PROP> 21.12347 -409.38622 259.32073 2.74897 256.13137 DYNA INTERN> 80.87159 110.90221 0.00000 28.41473 30.99186 DYNA EXTERN> -164.50207 -484.84462 0.00000 -266.50583 0.00000 DYNA PRESS> 0.00000 -170.75424 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 -411.23136 236.26393 -647.49528 286.14540 DYNA PROP> 22.61320 -409.46759 244.04802 1.76377 611.60185 DYNA INTERN> 87.86950 116.65710 0.00000 33.12554 35.66105 DYNA EXTERN> -168.87043 -484.59621 0.00000 -267.34184 0.00000 DYNA PRESS> 0.00000 -407.73456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.92432 245.16154 -657.08587 296.92154 AVER PROP> 21.39699 -409.53467 252.33197 2.38965 255.73270 AVER INTERN> 82.34382 110.22680 0.00000 33.39193 34.08960 AVER EXTERN> -165.11804 -481.94330 0.00000 -270.07667 0.00000 AVER PRESS> 0.00000 -170.48846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1310.00000 0.40289 8.07909 8.32202 9.78479 FLUC PROP> 0.62833 0.12739 7.85232 0.41938 250.29443 FLUC INTERN> 6.37621 6.36734 0.00000 4.04534 4.05079 FLUC EXTERN> 6.53797 5.32904 0.00000 2.41804 0.00000 FLUC PRESS> 0.00000 166.86295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60827341E-04 1.60827341E-04 E AT STEP 0 : -409.61516 -409.61516 CORR. COEFFICIENT : 0.36444450 0.36444450 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23136 236.26393 -647.49528 286.14540 DYNA PROP> 22.61320 -408.63827 244.04802 2.59309 611.60185 DYNA INTERN> 87.86950 116.65710 0.00000 33.12554 35.66105 DYNA EXTERN> -168.87043 -484.59621 0.00000 -267.34184 0.00000 DYNA PRESS> 0.00000 -407.73456 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 -411.76779 243.30442 -655.07221 294.67233 DYNA PROP> 21.38312 -409.53792 250.51998 2.22987 562.23374 DYNA INTERN> 80.89046 113.26996 0.00000 36.29219 36.47626 DYNA EXTERN> -165.16738 -487.71455 0.00000 -269.11916 0.00000 DYNA PRESS> 0.00000 -374.82250 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 -411.47225 235.49420 -646.96645 285.21317 DYNA PROP> 21.30500 -409.61003 242.94606 1.86223 129.30371 DYNA INTERN> 78.09803 116.66699 0.00000 35.31137 36.26957 DYNA EXTERN> -172.02702 -472.74295 0.00000 -268.54245 0.00000 DYNA PRESS> 0.00000 -86.20247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47225 235.49420 -646.96645 285.21317 DYNA PROP> 21.30500 -409.19539 242.94606 2.27686 129.30371 DYNA INTERN> 78.09803 116.66699 0.00000 35.31137 36.26957 DYNA EXTERN> -172.02702 -472.74295 0.00000 -268.54245 0.00000 DYNA PRESS> 0.00000 -86.20247 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 -412.38735 254.50047 -666.88782 308.23216 DYNA PROP> 20.34258 -409.54763 261.17421 2.83973 146.34722 DYNA INTERN> 77.01197 108.15227 0.00000 33.09911 34.78473 DYNA EXTERN> -169.00122 -484.23660 0.00000 -266.69807 0.00000 DYNA PRESS> 0.00000 -97.56481 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 -411.70484 242.43423 -654.13907 293.61842 DYNA PROP> 21.19916 -409.54435 249.64445 2.16049 450.29689 DYNA INTERN> 80.24538 112.09202 0.00000 29.62967 34.85431 DYNA EXTERN> -168.16267 -476.38134 0.00000 -266.41644 0.00000 DYNA PRESS> 0.00000 -300.19793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.70484 242.43423 -654.13907 293.61842 DYNA PROP> 21.19916 -411.06696 249.64445 0.63788 450.29689 DYNA INTERN> 80.24538 112.09202 0.00000 29.62967 34.85431 DYNA EXTERN> -168.16267 -476.38134 0.00000 -266.41644 0.00000 DYNA PRESS> 0.00000 -300.19793 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 -412.12398 248.84097 -660.96495 301.37779 DYNA PROP> 20.87901 -409.66782 255.73803 2.45616 -72.48588 DYNA INTERN> 77.12737 111.00389 0.00000 28.54684 34.46425 DYNA EXTERN> -164.28991 -479.31626 0.00000 -268.50114 0.00000 DYNA PRESS> 0.00000 48.32392 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 -412.58507 255.08850 -667.67357 308.94434 DYNA PROP> 20.42097 -409.52690 261.45571 3.05817 142.00814 DYNA INTERN> 76.19436 102.13432 0.00000 29.05792 31.37514 DYNA EXTERN> -157.58651 -477.64841 0.00000 -271.20039 0.00000 DYNA PRESS> 0.00000 -94.67210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.58507 255.08850 -667.67357 308.94434 DYNA PROP> 20.42097 -408.13103 261.45571 4.45404 142.00814 DYNA INTERN> 76.19436 102.13432 0.00000 29.05792 31.37514 DYNA EXTERN> -157.58651 -477.64841 0.00000 -271.20039 0.00000 DYNA PRESS> 0.00000 -94.67210 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 -412.32966 250.32885 -662.65851 303.17980 DYNA PROP> 20.10860 -409.43638 256.67213 2.89328 820.15033 DYNA INTERN> 80.01565 97.66272 0.00000 39.27390 35.56832 DYNA EXTERN> -163.20024 -482.14331 0.00000 -269.83555 0.00000 DYNA PRESS> 0.00000 -546.76688 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 -411.38728 240.81260 -652.19988 291.65443 DYNA PROP> 21.38039 -409.52286 248.01947 1.86442 703.84025 DYNA INTERN> 89.15298 110.28430 0.00000 31.37803 35.89502 DYNA EXTERN> -160.91504 -488.85171 0.00000 -269.14345 0.00000 DYNA PRESS> 0.00000 -469.22683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.38728 240.81260 -652.19988 291.65443 DYNA PROP> 21.38039 -408.83956 248.01947 2.54771 703.84025 DYNA INTERN> 89.15298 110.28430 0.00000 31.37803 35.89502 DYNA EXTERN> -160.91504 -488.85171 0.00000 -269.14345 0.00000 DYNA PRESS> 0.00000 -469.22683 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 -412.13919 236.57444 -648.71363 286.52147 DYNA PROP> 20.60996 -409.56964 243.41866 2.56955 496.54828 DYNA INTERN> 80.64013 122.73842 0.00000 32.00181 34.90474 DYNA EXTERN> -168.19547 -478.75129 0.00000 -272.05196 0.00000 DYNA PRESS> 0.00000 -331.03219 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 -411.71137 236.29866 -648.01003 286.18747 DYNA PROP> 21.76525 -409.52403 243.51651 2.18735 -18.61353 DYNA INTERN> 85.16975 110.31191 0.00000 37.31177 33.36160 DYNA EXTERN> -165.13337 -479.54301 0.00000 -269.48869 0.00000 DYNA PRESS> 0.00000 12.40902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.87933 244.43321 -656.31254 296.03944 AVER PROP> 21.15905 -409.54958 251.42142 2.32975 250.99101 AVER INTERN> 80.96126 109.81383 0.00000 34.72455 34.52765 AVER EXTERN> -165.16969 -482.12444 0.00000 -269.04571 0.00000 AVER PRESS> 0.00000 -167.32734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1312.00000 0.40235 9.08035 9.32611 10.99744 FLUC PROP> 0.66257 0.09344 8.84029 0.43153 293.12698 FLUC INTERN> 6.17273 6.56958 0.00000 3.42022 3.54009 FLUC EXTERN> 5.46874 5.37263 0.00000 2.00113 0.00000 FLUC PRESS> 0.00000 195.41799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70221274E-05 1.70221274E-05 E AT STEP 0 : -409.55810 -409.55810 CORR. COEFFICIENT : 5.25862735E-02 5.25862735E-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> 656000 1312.00000 -411.71137 236.29866 -648.01003 286.18747 DYNA PROP> 21.76525 -409.31856 243.51651 2.39282 -18.61353 DYNA INTERN> 85.16975 110.31191 0.00000 37.31177 33.36160 DYNA EXTERN> -165.13337 -479.54301 0.00000 -269.48869 0.00000 DYNA PRESS> 0.00000 12.40902 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 -412.27237 244.49625 -656.76862 296.11579 DYNA PROP> 20.37317 -409.59431 251.10074 2.67806 -246.33462 DYNA INTERN> 71.94576 108.41775 0.00000 38.77019 38.79020 DYNA EXTERN> -167.62309 -477.17782 0.00000 -269.89163 0.00000 DYNA PRESS> 0.00000 164.22308 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 -411.59203 244.08850 -655.68053 295.62195 DYNA PROP> 21.35865 -409.54932 251.32896 2.04271 167.33862 DYNA INTERN> 75.73311 109.45181 0.00000 39.43244 32.98581 DYNA EXTERN> -163.18975 -478.86049 0.00000 -271.23346 0.00000 DYNA PRESS> 0.00000 -111.55908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.59203 244.08850 -655.68053 295.62195 DYNA PROP> 21.35865 -409.31313 251.32896 2.27890 167.33862 DYNA INTERN> 75.73311 109.45181 0.00000 39.43244 32.98581 DYNA EXTERN> -163.18975 -478.86049 0.00000 -271.23346 0.00000 DYNA PRESS> 0.00000 -111.55908 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 -411.92648 235.49453 -647.42102 285.21357 DYNA PROP> 20.52576 -409.42173 242.33033 2.50475 141.78520 DYNA INTERN> 67.85239 108.11586 0.00000 41.03811 40.28877 DYNA EXTERN> -160.42186 -476.25415 0.00000 -268.04013 0.00000 DYNA PRESS> 0.00000 -94.52347 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 -411.43955 240.25493 -651.69448 290.97901 DYNA PROP> 21.85915 -409.40136 247.53497 2.03819 466.20710 DYNA INTERN> 92.41858 93.37161 0.00000 49.16226 32.96369 DYNA EXTERN> -170.18605 -476.95014 0.00000 -272.47444 0.00000 DYNA PRESS> 0.00000 -310.80473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.43955 240.25493 -651.69448 290.97901 DYNA PROP> 21.85915 -409.32953 247.53497 2.11002 466.20710 DYNA INTERN> 92.41858 93.37161 0.00000 49.16226 32.96369 DYNA EXTERN> -170.18605 -476.95014 0.00000 -272.47444 0.00000 DYNA PRESS> 0.00000 -310.80473 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 -412.12632 249.59352 -661.71983 302.28922 DYNA PROP> 20.70344 -409.29047 256.37652 2.83585 57.39665 DYNA INTERN> 71.86670 112.87693 0.00000 39.81004 35.36876 DYNA EXTERN> -165.93214 -484.29296 0.00000 -271.41718 0.00000 DYNA PRESS> 0.00000 -38.26443 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 -412.14859 254.51668 -666.66527 308.25179 DYNA PROP> 20.64740 -409.46075 261.12171 2.68784 308.65301 DYNA INTERN> 75.01144 99.27526 0.00000 45.06529 34.72938 DYNA EXTERN> -160.17403 -488.96128 0.00000 -271.61134 0.00000 DYNA PRESS> 0.00000 -205.76868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.14859 254.51668 -666.66527 308.25179 DYNA PROP> 20.64740 -409.34986 261.12171 2.79873 308.65301 DYNA INTERN> 75.01144 99.27526 0.00000 45.06529 34.72938 DYNA EXTERN> -160.17403 -488.96128 0.00000 -271.61134 0.00000 DYNA PRESS> 0.00000 -205.76868 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 -412.44654 245.40088 -657.84742 297.21141 DYNA PROP> 20.18360 -409.60724 251.91852 2.83931 -47.61344 DYNA INTERN> 76.94235 103.47131 0.00000 32.03588 40.73806 DYNA EXTERN> -155.15579 -481.46135 0.00000 -274.41789 0.00000 DYNA PRESS> 0.00000 31.74229 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 -412.13013 252.95159 -665.08173 306.35627 DYNA PROP> 20.70860 -409.43806 259.70842 2.69207 -53.52416 DYNA INTERN> 76.47257 103.60630 0.00000 32.33089 39.29752 DYNA EXTERN> -168.82205 -477.38188 0.00000 -270.58507 0.00000 DYNA PRESS> 0.00000 35.68277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.13013 252.95159 -665.08173 306.35627 DYNA PROP> 20.70860 -409.82610 259.70842 2.30403 -53.52416 DYNA INTERN> 76.47257 103.60630 0.00000 32.33089 39.29752 DYNA EXTERN> -168.82205 -477.38188 0.00000 -270.58507 0.00000 DYNA PRESS> 0.00000 35.68277 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 -412.20233 247.02138 -659.22371 299.17404 DYNA PROP> 21.31106 -409.52998 253.82873 2.67235 121.30233 DYNA INTERN> 82.55201 109.34941 0.00000 30.36124 39.70307 DYNA EXTERN> -169.79527 -482.96401 0.00000 -268.43016 0.00000 DYNA PRESS> 0.00000 -80.86822 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 -411.74063 245.67844 -657.41907 297.54757 DYNA PROP> 21.80491 -409.55859 253.05987 2.18203 -13.26533 DYNA INTERN> 74.58905 112.52934 0.00000 31.15201 33.22032 DYNA EXTERN> -157.31065 -484.00829 0.00000 -267.59085 0.00000 DYNA PRESS> 0.00000 8.84355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.86070 243.43847 -655.29917 294.83468 AVER PROP> 21.24092 -409.51424 250.47826 2.34647 255.65793 AVER INTERN> 81.44871 108.39850 0.00000 34.83125 35.83701 AVER EXTERN> -164.49883 -479.73922 0.00000 -271.57659 0.00000 AVER PRESS> 0.00000 -170.43862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1314.00000 0.36443 8.36688 8.59361 10.13335 FLUC PROP> 0.59406 0.08949 8.15704 0.38873 275.21322 FLUC INTERN> 6.35145 7.00239 0.00000 4.88556 4.16930 FLUC EXTERN> 6.49470 6.48369 0.00000 2.40147 0.00000 FLUC PRESS> 0.00000 183.47548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01612530E-05 -1.01612530E-05 E AT STEP 0 : -409.50915 -409.50915 CORR. COEFFICIENT : -3.27783852E-02 -3.27783852E-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 -411.74063 245.67844 -657.41907 297.54757 DYNA PROP> 21.80491 -409.55360 253.05987 2.18703 -13.26533 DYNA INTERN> 74.58905 112.52934 0.00000 31.15201 33.22032 DYNA EXTERN> -157.31065 -484.00829 0.00000 -267.59085 0.00000 DYNA PRESS> 0.00000 8.84355 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 -412.38354 244.93748 -657.32102 296.65017 DYNA PROP> 20.81576 -409.43027 251.81783 2.95327 566.12686 DYNA INTERN> 79.49922 105.01751 0.00000 35.92001 40.04504 DYNA EXTERN> -169.74188 -478.69173 0.00000 -269.36918 0.00000 DYNA PRESS> 0.00000 -377.41791 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 -411.76879 245.27057 -657.03936 297.05359 DYNA PROP> 21.47759 -409.29889 252.48215 2.46990 150.82599 DYNA INTERN> 91.29141 110.64827 0.00000 34.84568 32.07288 DYNA EXTERN> -173.99056 -481.50617 0.00000 -270.40087 0.00000 DYNA PRESS> 0.00000 -100.55066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.76879 245.27057 -657.03936 297.05359 DYNA PROP> 21.47759 -408.73606 252.48215 3.03274 150.82599 DYNA INTERN> 91.29141 110.64827 0.00000 34.84568 32.07288 DYNA EXTERN> -173.99056 -481.50617 0.00000 -270.40087 0.00000 DYNA PRESS> 0.00000 -100.55066 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 -412.25300 247.29353 -659.54653 299.50365 DYNA PROP> 20.99244 -409.25015 254.28668 3.00285 -25.50406 DYNA INTERN> 78.92941 98.36420 0.00000 39.98048 40.48032 DYNA EXTERN> -156.44048 -490.92704 0.00000 -269.93343 0.00000 DYNA PRESS> 0.00000 17.00271 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 -411.51042 241.43960 -652.95002 292.41380 DYNA PROP> 22.10545 -409.32292 249.16326 2.18751 -32.26425 DYNA INTERN> 79.07170 109.61429 0.00000 26.44243 47.89409 DYNA EXTERN> -157.22573 -491.80150 0.00000 -266.94530 0.00000 DYNA PRESS> 0.00000 21.50950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.51042 241.43960 -652.95002 292.41380 DYNA PROP> 22.10545 -409.36953 249.16326 2.14089 -32.26425 DYNA INTERN> 79.07170 109.61429 0.00000 26.44243 47.89409 DYNA EXTERN> -157.22573 -491.80150 0.00000 -266.94530 0.00000 DYNA PRESS> 0.00000 21.50950 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 -412.34131 251.09091 -663.43222 304.10275 DYNA PROP> 21.66187 -409.45567 258.23289 2.88564 197.09209 DYNA INTERN> 84.97743 108.25763 0.00000 37.19600 28.02672 DYNA EXTERN> -176.27626 -476.74884 0.00000 -268.86490 0.00000 DYNA PRESS> 0.00000 -131.39472 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 -411.79362 248.57958 -660.37320 301.06122 DYNA PROP> 21.61747 -409.41547 256.05050 2.37815 84.34519 DYNA INTERN> 84.83220 108.81188 0.00000 28.64241 34.43086 DYNA EXTERN> -164.71603 -483.51084 0.00000 -268.86368 0.00000 DYNA PRESS> 0.00000 -56.23012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.79362 248.57958 -660.37320 301.06122 DYNA PROP> 21.61747 -408.13571 256.05050 3.65791 84.34519 DYNA INTERN> 84.83220 108.81188 0.00000 28.64241 34.43086 DYNA EXTERN> -164.71603 -483.51084 0.00000 -268.86368 0.00000 DYNA PRESS> 0.00000 -56.23012 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 -411.92881 240.89509 -652.82389 291.75432 DYNA PROP> 21.61129 -409.43569 248.13186 2.49311 -30.98916 DYNA INTERN> 77.69321 106.42364 0.00000 32.03121 38.04858 DYNA EXTERN> -154.94358 -480.55165 0.00000 -271.52531 0.00000 DYNA PRESS> 0.00000 20.65944 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 -411.68384 228.16378 -639.84762 276.33511 DYNA PROP> 22.46275 -409.49649 235.82533 2.18735 413.75190 DYNA INTERN> 94.68781 107.17146 0.00000 33.22640 29.76517 DYNA EXTERN> -167.47057 -464.07711 0.00000 -273.15078 0.00000 DYNA PRESS> 0.00000 -275.83460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68384 228.16378 -639.84762 276.33511 DYNA PROP> 22.46275 -408.26672 235.82533 3.41712 413.75190 DYNA INTERN> 94.68781 107.17146 0.00000 33.22640 29.76517 DYNA EXTERN> -167.47057 -464.07711 0.00000 -273.15078 0.00000 DYNA PRESS> 0.00000 -275.83460 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 -411.58968 240.17153 -651.76121 290.87801 DYNA PROP> 21.39329 -409.45637 247.60399 2.13331 394.27818 DYNA INTERN> 82.23430 116.05488 0.00000 30.90789 38.56414 DYNA EXTERN> -176.70403 -469.47135 0.00000 -273.34704 0.00000 DYNA PRESS> 0.00000 -262.85212 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 -411.01052 227.24120 -638.25172 275.21775 DYNA PROP> 22.24650 -409.47497 235.32650 1.53555 585.17507 DYNA INTERN> 88.00562 121.84144 0.00000 34.23114 34.23045 DYNA EXTERN> -166.69764 -475.63899 0.00000 -274.22375 0.00000 DYNA PRESS> 0.00000 -390.11671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.86322 243.98427 -655.84749 295.49571 AVER PROP> 21.55883 -409.41173 251.33932 2.45149 252.26931 AVER INTERN> 82.92591 109.95906 0.00000 31.95825 34.88688 AVER EXTERN> -163.79515 -481.53665 0.00000 -270.24580 0.00000 AVER PRESS> 0.00000 -168.17954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1316.00000 0.38347 8.80496 9.02723 10.66392 FLUC PROP> 0.61667 0.09237 8.58376 0.40860 281.89544 FLUC INTERN> 6.35348 6.94666 0.00000 3.77264 4.07882 FLUC EXTERN> 6.22258 7.81846 0.00000 1.74623 0.00000 FLUC PRESS> 0.00000 187.93029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.92268152E-05 -4.92268152E-05 E AT STEP 0 : -409.38709 -409.38709 CORR. COEFFICIENT : -0.15383727 -0.15383727 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.01052 227.24120 -638.25172 275.21775 DYNA PROP> 22.24650 -407.73838 235.32650 3.27215 585.17507 DYNA INTERN> 88.00562 121.84144 0.00000 34.23114 34.23045 DYNA EXTERN> -166.69764 -475.63899 0.00000 -274.22375 0.00000 DYNA PRESS> 0.00000 -390.11671 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 -412.30682 243.01161 -655.31843 294.31770 DYNA PROP> 20.65815 -409.50081 249.95337 2.80601 102.43162 DYNA INTERN> 74.64787 102.92256 0.00000 38.71186 38.42556 DYNA EXTERN> -162.72034 -475.23423 0.00000 -272.07171 0.00000 DYNA PRESS> 0.00000 -68.28775 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 -411.37334 236.30001 -647.67335 286.18911 DYNA PROP> 22.34116 -409.56901 244.00845 1.80433 -48.25011 DYNA INTERN> 89.90866 117.65843 0.00000 29.90944 32.95658 DYNA EXTERN> -167.50874 -477.53695 0.00000 -273.06077 0.00000 DYNA PRESS> 0.00000 32.16674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.37334 236.30001 -647.67335 286.18911 DYNA PROP> 22.34116 -409.51042 244.00845 1.86292 -48.25011 DYNA INTERN> 89.90866 117.65843 0.00000 29.90944 32.95658 DYNA EXTERN> -167.50874 -477.53695 0.00000 -273.06077 0.00000 DYNA PRESS> 0.00000 32.16674 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 -412.79110 251.31824 -664.10934 304.37808 DYNA PROP> 19.81603 -409.39876 257.53649 3.39234 553.79697 DYNA INTERN> 76.79016 112.69868 0.00000 36.18343 26.89414 DYNA EXTERN> -152.26837 -494.86873 0.00000 -269.53864 0.00000 DYNA PRESS> 0.00000 -369.19798 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 -411.92717 242.65295 -654.58011 293.88331 DYNA PROP> 21.37627 -409.40102 249.55892 2.52614 433.28287 DYNA INTERN> 85.30256 104.35643 0.00000 34.76835 31.98772 DYNA EXTERN> -155.75049 -486.54610 0.00000 -268.69860 0.00000 DYNA PRESS> 0.00000 -288.85525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.92717 242.65295 -654.58011 293.88331 DYNA PROP> 21.37627 -408.93254 249.55892 2.99463 433.28287 DYNA INTERN> 85.30256 104.35643 0.00000 34.76835 31.98772 DYNA EXTERN> -155.75049 -486.54610 0.00000 -268.69860 0.00000 DYNA PRESS> 0.00000 -288.85525 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 -411.33394 242.11792 -653.45186 293.23533 DYNA PROP> 21.45937 -409.26408 249.31253 2.06986 -110.12365 DYNA INTERN> 80.71739 103.85960 0.00000 32.23802 41.12251 DYNA EXTERN> -156.86861 -491.20439 0.00000 -263.31638 0.00000 DYNA PRESS> 0.00000 73.41577 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 -411.89788 261.54816 -673.44604 316.76781 DYNA PROP> 20.73980 -409.30904 268.43331 2.58884 -152.00921 DYNA INTERN> 76.83248 99.58241 0.00000 29.95117 39.95778 DYNA EXTERN> -167.27012 -483.11346 0.00000 -269.38630 0.00000 DYNA PRESS> 0.00000 101.33947 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> 658600 1317.20000 -411.89788 261.54816 -673.44604 316.76781 DYNA PROP> 20.73980 -408.02430 268.43331 3.87358 -152.00921 DYNA INTERN> 76.83248 99.58241 0.00000 29.95117 39.95778 DYNA EXTERN> -167.27012 -483.11346 0.00000 -269.38630 0.00000 DYNA PRESS> 0.00000 101.33947 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 -411.66343 248.61072 -660.27415 301.09893 DYNA PROP> 20.67598 -409.32256 255.52972 2.34086 71.62247 DYNA INTERN> 75.46056 105.39829 0.00000 36.05358 39.28627 DYNA EXTERN> -168.31660 -480.69901 0.00000 -267.45723 0.00000 DYNA PRESS> 0.00000 -47.74831 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 -411.80859 245.69384 -657.50243 297.56622 DYNA PROP> 20.89763 -409.30502 252.46310 2.50357 -83.44768 DYNA INTERN> 79.81930 108.49006 0.00000 41.03406 34.03642 DYNA EXTERN> -166.73432 -488.80990 0.00000 -265.33805 0.00000 DYNA PRESS> 0.00000 55.63179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.80859 245.69384 -657.50243 297.56622 DYNA PROP> 20.89763 -411.13181 252.46310 0.67678 -83.44768 DYNA INTERN> 79.81930 108.49006 0.00000 41.03406 34.03642 DYNA EXTERN> -166.73432 -488.80990 0.00000 -265.33805 0.00000 DYNA PRESS> 0.00000 55.63179 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 -411.84303 251.79496 -663.63799 304.95545 DYNA PROP> 20.36163 -409.35410 258.51260 2.48893 75.09584 DYNA INTERN> 72.61550 107.60270 0.00000 32.86272 38.87861 DYNA EXTERN> -159.53838 -486.27281 0.00000 -269.78634 0.00000 DYNA PRESS> 0.00000 -50.06389 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 -411.94220 250.97372 -662.91592 303.96082 DYNA PROP> 20.94805 -409.44359 257.63189 2.49862 350.77280 DYNA INTERN> 77.35730 109.93198 0.00000 33.73758 40.15403 DYNA EXTERN> -168.63061 -483.34721 0.00000 -272.11899 0.00000 DYNA PRESS> 0.00000 -233.84854 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.74860 244.50827 -656.25686 296.13034 AVER PROP> 21.25406 -409.39743 251.56126 2.35117 237.77698 AVER INTERN> 80.45564 110.29829 0.00000 33.50873 36.99510 AVER EXTERN> -164.56135 -483.56061 0.00000 -269.39267 0.00000 AVER PRESS> 0.00000 -158.51799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1318.00000 0.36964 8.34543 8.57384 10.10737 FLUC PROP> 0.61320 0.09859 8.14127 0.38140 239.60115 FLUC INTERN> 5.90412 7.09991 0.00000 4.02837 4.44120 FLUC EXTERN> 5.84090 6.98846 0.00000 2.89184 0.00000 FLUC PRESS> 0.00000 159.73410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.04310628E-04 2.04310628E-04 E AT STEP 0 : -409.49969 -409.49969 CORR. COEFFICIENT : 0.59820794 0.59820794 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.94220 250.97372 -662.91592 303.96082 DYNA PROP> 20.94805 -410.99368 257.63189 0.94852 350.77280 DYNA INTERN> 77.35730 109.93198 0.00000 33.73758 40.15403 DYNA EXTERN> -168.63061 -483.34721 0.00000 -272.11899 0.00000 DYNA PRESS> 0.00000 -233.84854 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 -411.31116 243.37191 -654.68307 294.75407 DYNA PROP> 21.54113 -409.59321 250.70201 1.71795 631.14542 DYNA INTERN> 89.45988 110.64312 0.00000 36.57771 28.37317 DYNA EXTERN> -166.42464 -482.79642 0.00000 -270.51589 0.00000 DYNA PRESS> 0.00000 -420.76362 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 -411.35600 246.04950 -657.40550 297.99697 DYNA PROP> 21.59896 -409.54548 253.16791 1.81051 229.78846 DYNA INTERN> 87.20787 98.66504 0.00000 31.76820 39.24287 DYNA EXTERN> -167.70414 -473.40636 0.00000 -273.17897 0.00000 DYNA PRESS> 0.00000 -153.19231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.35600 246.04950 -657.40550 297.99697 DYNA PROP> 21.59896 -411.11291 253.16791 0.24309 229.78846 DYNA INTERN> 87.20787 98.66504 0.00000 31.76820 39.24287 DYNA EXTERN> -167.70414 -473.40636 0.00000 -273.17897 0.00000 DYNA PRESS> 0.00000 -153.19231 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 -411.61014 239.80286 -651.41300 290.43150 DYNA PROP> 20.77555 -409.29483 246.56821 2.31530 94.37976 DYNA INTERN> 76.97197 113.26362 0.00000 31.16767 39.66777 DYNA EXTERN> -157.15233 -486.60202 0.00000 -268.72967 0.00000 DYNA PRESS> 0.00000 -62.91984 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 -411.26641 240.33475 -651.60116 291.07569 DYNA PROP> 21.24299 -409.16592 247.31251 2.10049 -138.35046 DYNA INTERN> 79.70892 111.17066 0.00000 32.68175 44.69551 DYNA EXTERN> -169.99242 -480.16334 0.00000 -269.70225 0.00000 DYNA PRESS> 0.00000 92.23364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.26641 240.33475 -651.60116 291.07569 DYNA PROP> 21.24299 -408.24676 247.31251 3.01965 -138.35046 DYNA INTERN> 79.70892 111.17066 0.00000 32.68175 44.69551 DYNA EXTERN> -169.99242 -480.16334 0.00000 -269.70225 0.00000 DYNA PRESS> 0.00000 92.23364 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 -411.57229 246.98150 -658.55379 299.12574 DYNA PROP> 21.29840 -409.32402 253.87222 2.24827 339.60633 DYNA INTERN> 79.52998 113.98907 0.00000 28.21561 38.46660 DYNA EXTERN> -168.49008 -474.67570 0.00000 -275.58928 0.00000 DYNA PRESS> 0.00000 -226.40422 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 -411.89509 251.04700 -662.94210 304.04958 DYNA PROP> 20.69158 -409.27267 257.79512 2.62243 147.47643 DYNA INTERN> 69.74346 107.62758 0.00000 36.72366 36.15144 DYNA EXTERN> -162.08866 -482.31766 0.00000 -268.78191 0.00000 DYNA PRESS> 0.00000 -98.31762 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> 659600 1319.20000 -411.89509 251.04700 -662.94210 304.04958 DYNA PROP> 20.69158 -410.17543 257.79512 1.71967 147.47643 DYNA INTERN> 69.74346 107.62758 0.00000 36.72366 36.15144 DYNA EXTERN> -162.08866 -482.31766 0.00000 -268.78191 0.00000 DYNA PRESS> 0.00000 -98.31762 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 -411.58109 247.91260 -659.49369 300.25342 DYNA PROP> 21.05373 -409.17156 254.78523 2.40953 118.04619 DYNA INTERN> 79.17216 108.82152 0.00000 37.49067 28.23578 DYNA EXTERN> -168.27772 -476.89151 0.00000 -268.04459 0.00000 DYNA PRESS> 0.00000 -78.69746 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 -411.29734 240.67715 -651.97448 291.49037 DYNA PROP> 21.90725 -409.27739 248.16750 2.01995 639.61063 DYNA INTERN> 92.64236 103.85846 0.00000 33.70532 32.71578 DYNA EXTERN> -165.80360 -481.60797 0.00000 -267.48484 0.00000 DYNA PRESS> 0.00000 -426.40709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.29734 240.67715 -651.97448 291.49037 DYNA PROP> 21.90725 -408.35938 248.16750 2.93796 639.61063 DYNA INTERN> 92.64236 103.85846 0.00000 33.70532 32.71578 DYNA EXTERN> -165.80360 -481.60797 0.00000 -267.48484 0.00000 DYNA PRESS> 0.00000 -426.40709 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 -410.90834 232.32725 -643.23558 281.37759 DYNA PROP> 22.42991 -409.30258 240.02528 1.60576 30.18457 DYNA INTERN> 85.23774 107.58306 0.00000 30.15826 46.10055 DYNA EXTERN> -161.35916 -484.26976 0.00000 -266.68628 0.00000 DYNA PRESS> 0.00000 -20.12304 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 -411.68824 247.02798 -658.71622 299.18203 DYNA PROP> 21.00591 -409.21125 253.94932 2.47699 349.83952 DYNA INTERN> 88.42207 101.28411 0.00000 35.68851 35.84088 DYNA EXTERN> -160.80722 -494.98907 0.00000 -264.15550 0.00000 DYNA PRESS> 0.00000 -233.22634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.60903 244.64506 -656.25409 296.29601 AVER PROP> 21.07196 -409.30895 251.54364 2.30008 252.70551 AVER INTERN> 79.81507 107.47498 0.00000 33.93162 36.40542 AVER EXTERN> -164.09501 -480.25869 0.00000 -269.52748 0.00000 AVER PRESS> 0.00000 -168.47034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1320.00000 0.38409 8.43262 8.67825 10.21296 FLUC PROP> 0.62646 0.12109 8.21620 0.40536 250.59822 FLUC INTERN> 6.23347 6.70435 0.00000 3.78727 4.27467 FLUC EXTERN> 6.59807 7.00478 0.00000 2.80866 0.00000 FLUC PRESS> 0.00000 167.06548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.94223355E-04 2.94223355E-04 E AT STEP 0 : -409.45621 -409.45621 CORR. COEFFICIENT : 0.70143379 0.70143379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68824 247.02798 -658.71622 299.18203 DYNA PROP> 21.00591 -408.47963 253.94932 3.20862 349.83952 DYNA INTERN> 88.42207 101.28411 0.00000 35.68851 35.84088 DYNA EXTERN> -160.80722 -494.98907 0.00000 -264.15550 0.00000 DYNA PRESS> 0.00000 -233.22634 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 -411.80016 246.02828 -657.82845 297.97127 DYNA PROP> 21.30646 -409.21456 252.93337 2.58560 50.46785 DYNA INTERN> 79.55931 104.83602 0.00000 39.43195 31.24601 DYNA EXTERN> -159.13909 -485.57758 0.00000 -268.18506 0.00000 DYNA PRESS> 0.00000 -33.64523 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 -412.17053 247.74401 -659.91454 300.04923 DYNA PROP> 21.03799 -409.23170 254.41634 2.93883 286.58731 DYNA INTERN> 77.38155 100.09868 0.00000 38.50618 35.77623 DYNA EXTERN> -171.76916 -471.74131 0.00000 -268.16671 0.00000 DYNA PRESS> 0.00000 -191.05820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.17053 247.74401 -659.91454 300.04923 DYNA PROP> 21.03799 -411.09221 254.41634 1.07832 286.58731 DYNA INTERN> 77.38155 100.09868 0.00000 38.50618 35.77623 DYNA EXTERN> -171.76916 -471.74131 0.00000 -268.16671 0.00000 DYNA PRESS> 0.00000 -191.05820 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 -412.02754 251.13204 -663.15958 304.15256 DYNA PROP> 20.73932 -409.29370 257.81362 2.73385 95.21350 DYNA INTERN> 78.49879 100.50303 0.00000 30.49707 32.76673 DYNA EXTERN> -152.06216 -487.31312 0.00000 -266.04992 0.00000 DYNA PRESS> 0.00000 -63.47566 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 -412.12729 244.64141 -656.76870 296.29160 DYNA PROP> 20.88943 -409.35039 251.24971 2.77691 428.66800 DYNA INTERN> 79.28000 113.37398 0.00000 41.62600 34.29145 DYNA EXTERN> -167.25810 -488.57752 0.00000 -269.50451 0.00000 DYNA PRESS> 0.00000 -285.77867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.12729 244.64141 -656.76870 296.29160 DYNA PROP> 20.88943 -410.84886 251.24971 1.27843 428.66800 DYNA INTERN> 79.28000 113.37398 0.00000 41.62600 34.29145 DYNA EXTERN> -167.25810 -488.57752 0.00000 -269.50451 0.00000 DYNA PRESS> 0.00000 -285.77867 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 -411.69278 235.37584 -647.06862 285.06983 DYNA PROP> 21.44135 -409.59952 242.65465 2.09326 248.74005 DYNA INTERN> 83.28478 98.92203 0.00000 38.65154 32.80508 DYNA EXTERN> -147.40742 -485.38983 0.00000 -267.93481 0.00000 DYNA PRESS> 0.00000 -165.82670 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 -411.87211 247.78782 -659.65993 300.10229 DYNA PROP> 21.07657 -409.52749 254.66663 2.34462 362.86985 DYNA INTERN> 86.21532 106.50232 0.00000 33.37881 28.96547 DYNA EXTERN> -166.40650 -476.39550 0.00000 -271.91984 0.00000 DYNA PRESS> 0.00000 -241.91324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.87211 247.78782 -659.65993 300.10229 DYNA PROP> 21.07657 -411.43414 254.66663 0.43797 362.86985 DYNA INTERN> 86.21532 106.50232 0.00000 33.37881 28.96547 DYNA EXTERN> -166.40650 -476.39550 0.00000 -271.91984 0.00000 DYNA PRESS> 0.00000 -241.91324 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 -411.59752 247.86187 -659.45938 300.19197 DYNA PROP> 20.80861 -409.34485 254.51245 2.25267 -222.51819 DYNA INTERN> 73.79313 96.19411 0.00000 34.22294 38.52260 DYNA EXTERN> -154.02914 -479.36102 0.00000 -268.80201 0.00000 DYNA PRESS> 0.00000 148.34546 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 -412.03963 252.31157 -664.35120 305.58112 DYNA PROP> 19.95875 -409.24633 258.62597 2.79330 253.55827 DYNA INTERN> 73.00751 111.50375 0.00000 41.48569 35.13177 DYNA EXTERN> -172.91518 -480.21248 0.00000 -272.35225 0.00000 DYNA PRESS> 0.00000 -169.03885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.03963 252.31157 -664.35120 305.58112 DYNA PROP> 19.95875 -409.98200 258.62597 2.05764 253.55827 DYNA INTERN> 73.00751 111.50375 0.00000 41.48569 35.13177 DYNA EXTERN> -172.91518 -480.21248 0.00000 -272.35225 0.00000 DYNA PRESS> 0.00000 -169.03885 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 -410.88425 233.90047 -644.78472 283.28296 DYNA PROP> 21.14329 -409.25805 241.03743 1.62620 145.62405 DYNA INTERN> 69.58442 126.75840 0.00000 28.08432 40.05020 DYNA EXTERN> -159.75067 -479.06611 0.00000 -270.44528 0.00000 DYNA PRESS> 0.00000 -97.08270 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 -411.44347 243.86472 -655.30819 295.35092 DYNA PROP> 20.23591 -409.19076 250.42187 2.25271 409.57421 DYNA INTERN> 75.17923 111.59488 0.00000 35.61641 34.66829 DYNA EXTERN> -148.83603 -497.61915 0.00000 -265.91182 0.00000 DYNA PRESS> 0.00000 -273.04947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.63769 243.43439 -655.07208 294.82974 AVER PROP> 21.09285 -409.33133 250.35534 2.30636 268.14294 AVER INTERN> 79.48197 108.25380 0.00000 34.58022 35.97719 AVER EXTERN> -164.23869 -479.57876 0.00000 -269.54781 0.00000 AVER PRESS> 0.00000 -178.76196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1322.00000 0.36921 7.99597 8.19911 9.68413 FLUC PROP> 0.60530 0.14340 7.79959 0.36191 254.81390 FLUC INTERN> 6.07289 7.38629 0.00000 4.03179 4.25980 FLUC EXTERN> 7.01878 6.82656 0.00000 2.51312 0.00000 FLUC PRESS> 0.00000 169.87594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.29327094E-05 4.29327094E-05 E AT STEP 0 : -409.35282 -409.35282 CORR. COEFFICIENT : 8.64260352E-02 8.64260352E-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> 661000 1322.00000 -411.44347 243.86472 -655.30819 295.35092 DYNA PROP> 20.23591 -410.35876 250.42187 1.08471 409.57421 DYNA INTERN> 75.17923 111.59488 0.00000 35.61641 34.66829 DYNA EXTERN> -148.83603 -497.61915 0.00000 -265.91182 0.00000 DYNA PRESS> 0.00000 -273.04947 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 -411.41024 246.50733 -657.91756 298.55145 DYNA PROP> 20.95931 -409.19533 253.12869 2.21490 378.56171 DYNA INTERN> 79.30837 105.29311 0.00000 32.10316 36.23549 DYNA EXTERN> -153.84834 -490.26137 0.00000 -266.74798 0.00000 DYNA PRESS> 0.00000 -252.37447 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 -410.97383 244.76023 -655.73406 296.43550 DYNA PROP> 20.92145 -409.13533 251.59959 1.83850 31.58922 DYNA INTERN> 74.04842 110.29612 0.00000 42.70019 26.88794 DYNA EXTERN> -163.27241 -476.57002 0.00000 -269.82429 0.00000 DYNA PRESS> 0.00000 -21.05948 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.97383 244.76023 -655.73406 296.43550 DYNA PROP> 20.92145 -407.11643 251.59959 3.85739 31.58922 DYNA INTERN> 74.04842 110.29612 0.00000 42.70019 26.88794 DYNA EXTERN> -163.27241 -476.57002 0.00000 -269.82429 0.00000 DYNA PRESS> 0.00000 -21.05948 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 -410.96461 226.12105 -637.08566 273.86110 DYNA PROP> 20.90317 -409.27008 233.03776 1.69453 144.33928 DYNA INTERN> 67.18032 117.76744 0.00000 44.28565 36.03469 DYNA EXTERN> -154.95126 -476.22603 0.00000 -271.17646 0.00000 DYNA PRESS> 0.00000 -96.22618 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 -411.40485 241.27280 -652.67765 292.21179 DYNA PROP> 20.29886 -409.45775 248.02930 1.94710 160.53250 DYNA INTERN> 68.64920 110.77384 0.00000 47.74329 38.34655 DYNA EXTERN> -158.65536 -484.37023 0.00000 -275.16495 0.00000 DYNA PRESS> 0.00000 -107.02167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.40485 241.27280 -652.67765 292.21179 DYNA PROP> 20.29886 -412.04430 248.02930 -0.63945 160.53250 DYNA INTERN> 68.64920 110.77384 0.00000 47.74329 38.34655 DYNA EXTERN> -158.65536 -484.37023 0.00000 -275.16495 0.00000 DYNA PRESS> 0.00000 -107.02167 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 -411.48716 228.72795 -640.21511 277.01839 DYNA PROP> 20.10433 -409.21638 235.21676 2.27078 263.98919 DYNA INTERN> 72.82397 109.16766 0.00000 42.32656 34.44571 DYNA EXTERN> -164.73452 -460.27775 0.00000 -273.96675 0.00000 DYNA PRESS> 0.00000 -175.99279 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 -411.17087 249.69215 -660.86302 302.40868 DYNA PROP> 20.82895 -409.08726 256.37255 2.08360 48.36698 DYNA INTERN> 71.79811 106.23035 0.00000 36.12347 32.08265 DYNA EXTERN> -162.72067 -474.58412 0.00000 -269.79281 0.00000 DYNA PRESS> 0.00000 -32.24465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03441 OLD TEMPERATURE - 302.4087 NEW TEMPERATURE - 323.5781 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.0891902 VELOCITY : 5.17285923E-14 5.56973029E-15 2.33289104E-03 ANGULAR MOMENTUM : -222.49052 45.561526 9.55486922E-10 KINETIC ENERGY : 9.57087662E-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> 661600 1323.20000 -393.74345 267.11957 -660.86302 323.51548 DYNA PROP> 20.82895 -391.51718 273.80451 2.22627 50.53933 DYNA INTERN> 71.79811 106.23035 0.00000 36.12347 32.08265 DYNA EXTERN> -162.72067 -474.58412 0.00000 -269.79281 0.00000 DYNA PRESS> 0.00000 -33.69289 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 -393.73250 253.58008 -647.31259 307.11745 DYNA PROP> 20.37061 -391.37142 260.33856 2.36109 349.71174 DYNA INTERN> 67.02812 118.55537 0.00000 39.09419 32.07441 DYNA EXTERN> -167.87138 -468.29210 0.00000 -267.90119 0.00000 DYNA PRESS> 0.00000 -233.14116 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 -394.21833 274.62642 -668.84474 332.60722 DYNA PROP> 20.87891 -391.61206 281.41888 2.60627 -28.01745 DYNA INTERN> 77.07668 103.74312 0.00000 32.02688 31.59324 DYNA EXTERN> -166.94116 -475.97270 0.00000 -270.37080 0.00000 DYNA PRESS> 0.00000 18.67830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98865 OLD TEMPERATURE - 332.6072 NEW TEMPERATURE - 325.1023 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.0982250 VELOCITY : -9.64046172E-15 6.18627438E-15 -2.42326143E-03 ANGULAR MOMENTUM : -5.9148360 30.080427 1.85721883E-11 KINETIC ENERGY : 1.03267425E-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> 661800 1323.60000 -400.42605 268.41870 -668.84474 325.08889 DYNA PROP> 20.87891 -398.16558 275.20909 2.26046 -28.76143 DYNA INTERN> 77.07668 103.74312 0.00000 32.02688 31.59324 DYNA EXTERN> -166.94116 -475.97270 0.00000 -270.37080 0.00000 DYNA PRESS> 0.00000 19.17428 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 -400.79158 260.38749 -661.17907 315.36209 DYNA PROP> 19.77374 -398.00679 266.69357 2.78479 -165.15567 DYNA INTERN> 71.45576 106.58623 0.00000 43.99687 28.59431 DYNA EXTERN> -167.00479 -471.77121 0.00000 -273.03623 0.00000 DYNA PRESS> 0.00000 110.10378 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 -400.18473 243.16263 -643.34736 294.50061 DYNA PROP> 20.75724 -397.83404 249.90859 2.35069 178.94890 DYNA INTERN> 81.08772 101.57823 0.00000 36.86305 39.00675 DYNA EXTERN> -144.25890 -488.53507 0.00000 -269.08915 0.00000 DYNA PRESS> 0.00000 -119.29927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.66644 245.28490 -650.95134 297.07094 AVER PROP> 20.64861 -403.44415 251.94941 2.22229 238.94822 AVER INTERN> 76.19176 108.24158 0.00000 38.59315 36.09318 AVER EXTERN> -161.45243 -477.55525 0.00000 -271.06334 0.00000 AVER PRESS> 0.00000 -159.29882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1324.00000 7.36347 9.81810 9.86219 11.89096 FLUC PROP> 0.68169 7.40797 9.69831 0.40579 228.00793 FLUC INTERN> 6.36756 6.54371 0.00000 4.56726 4.11157 FLUC EXTERN> 6.47766 7.45843 0.00000 2.62081 0.00000 FLUC PRESS> 0.00000 152.00529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.92445966E-02 1.92445966E-02 E AT STEP 0 : -413.07607 -413.07607 CORR. COEFFICIENT : 0.74992671 0.74992671 VELOCITIES HAVE BEEN SCALED - 0.99169 OLD TEMPERATURE - 294.5006 NEW TEMPERATURE - 289.6236 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1111435 VELOCITY : 1.55190322E-15 2.58764174E-15 -3.15948910E-03 ANGULAR MOMENTUM : -0.43626541 30.111047 2.06124439E-11 KINETIC ENERGY : 1.75548261E-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> 662000 1324.00000 -404.22982 239.11754 -643.34736 289.60149 DYNA PROP> 20.75724 -401.98333 245.86252 2.24650 178.51367 DYNA INTERN> 81.08772 101.57823 0.00000 36.86305 39.00675 DYNA EXTERN> -144.25890 -488.53507 0.00000 -269.08915 0.00000 DYNA PRESS> 0.00000 -119.00911 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 -404.83491 242.45587 -647.29078 293.64464 DYNA PROP> 20.69032 -402.02493 248.80467 2.80998 -339.54337 DYNA INTERN> 73.94175 116.28455 0.00000 37.29313 34.36531 DYNA EXTERN> -161.06207 -480.07637 0.00000 -268.03707 0.00000 DYNA PRESS> 0.00000 226.36225 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 -404.72026 249.71553 -654.43579 302.43699 DYNA PROP> 20.88384 -402.19652 256.47202 2.52374 496.21719 DYNA INTERN> 77.51643 107.17142 0.00000 42.63174 30.69492 DYNA EXTERN> -167.75672 -473.68331 0.00000 -271.01027 0.00000 DYNA PRESS> 0.00000 -330.81146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72026 249.71553 -654.43579 302.43699 DYNA PROP> 20.88384 -403.13528 256.47202 1.58498 496.21719 DYNA INTERN> 77.51643 107.17142 0.00000 42.63174 30.69492 DYNA EXTERN> -167.75672 -473.68331 0.00000 -271.01027 0.00000 DYNA PRESS> 0.00000 -330.81146 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 -404.26141 244.24947 -648.51088 295.81691 DYNA PROP> 20.82138 -402.16741 251.21828 2.09399 252.63869 DYNA INTERN> 74.05674 110.95165 0.00000 39.84505 35.88630 DYNA EXTERN> -162.95519 -473.60655 0.00000 -272.68889 0.00000 DYNA PRESS> 0.00000 -168.42580 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 -403.94079 238.88239 -642.82318 289.31670 DYNA PROP> 21.56241 -402.08754 245.94542 1.85325 21.25087 DYNA INTERN> 83.50885 113.01761 0.00000 41.60435 34.16303 DYNA EXTERN> -165.62552 -472.99280 0.00000 -276.49870 0.00000 DYNA PRESS> 0.00000 -14.16725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.94079 238.88239 -642.82318 289.31670 DYNA PROP> 21.56241 -402.06476 245.94542 1.87603 21.25087 DYNA INTERN> 83.50885 113.01761 0.00000 41.60435 34.16303 DYNA EXTERN> -165.62552 -472.99280 0.00000 -276.49870 0.00000 DYNA PRESS> 0.00000 -14.16725 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 -403.75432 240.19866 -643.95298 290.91086 DYNA PROP> 21.89862 -402.02005 247.42226 1.73426 263.86934 DYNA INTERN> 88.22491 98.21474 0.00000 36.92908 35.36359 DYNA EXTERN> -149.74903 -480.53526 0.00000 -272.40100 0.00000 DYNA PRESS> 0.00000 -175.91289 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 -403.84203 246.66659 -650.50863 298.74435 DYNA PROP> 21.46778 -401.96399 253.63034 1.87805 466.21145 DYNA INTERN> 82.47581 100.53890 0.00000 37.41405 35.02641 DYNA EXTERN> -167.55265 -468.39319 0.00000 -270.01794 0.00000 DYNA PRESS> 0.00000 -310.80763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.84203 246.66659 -650.50863 298.74435 DYNA PROP> 21.46778 -402.86977 253.63034 0.97226 466.21145 DYNA INTERN> 82.47581 100.53890 0.00000 37.41405 35.02641 DYNA EXTERN> -167.55265 -468.39319 0.00000 -270.01794 0.00000 DYNA PRESS> 0.00000 -310.80763 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 -404.18523 253.93509 -658.12032 307.54741 DYNA PROP> 20.55849 -401.83490 260.49572 2.35032 310.92354 DYNA INTERN> 74.55337 114.88180 0.00000 29.44589 38.34160 DYNA EXTERN> -176.83548 -464.94039 0.00000 -273.56711 0.00000 DYNA PRESS> 0.00000 -207.28236 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 -403.42999 230.68968 -634.11967 279.39429 DYNA PROP> 22.85932 -402.14546 238.36435 1.28453 116.98568 DYNA INTERN> 97.45439 101.80240 0.00000 38.83155 38.65644 DYNA EXTERN> -157.15100 -478.09441 0.00000 -275.61905 0.00000 DYNA PRESS> 0.00000 -77.99045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.42999 230.68968 -634.11967 279.39429 DYNA PROP> 22.85932 -400.72972 238.36435 2.70027 116.98568 DYNA INTERN> 97.45439 101.80240 0.00000 38.83155 38.65644 DYNA EXTERN> -157.15100 -478.09441 0.00000 -275.61905 0.00000 DYNA PRESS> 0.00000 -77.99045 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 -404.77345 247.80057 -652.57402 300.11774 DYNA PROP> 20.02087 -402.05435 254.10111 2.71910 2.41560 DYNA INTERN> 65.73703 101.35560 0.00000 44.66454 40.38559 DYNA EXTERN> -159.18085 -472.18913 0.00000 -273.34680 0.00000 DYNA PRESS> 0.00000 -1.61040 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 -403.91812 240.50787 -644.42599 291.28536 DYNA PROP> 21.67576 -401.98952 247.67171 1.92859 477.12051 DYNA INTERN> 87.72286 113.88213 0.00000 29.38509 30.04155 DYNA EXTERN> -162.46791 -474.11312 0.00000 -268.87659 0.00000 DYNA PRESS> 0.00000 -318.08034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.29919 245.41405 -649.71323 297.22736 AVER PROP> 20.97367 -402.04475 252.18198 2.25444 264.91982 AVER INTERN> 79.09015 105.94451 0.00000 39.28295 34.72848 AVER EXTERN> -160.52149 -476.18074 0.00000 -272.05708 0.00000 AVER PRESS> 0.00000 -176.61321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1326.00000 0.40769 9.27095 9.50591 11.22829 FLUC PROP> 0.65768 0.11098 9.05002 0.42520 259.14262 FLUC INTERN> 6.10289 7.33106 0.00000 4.85730 3.62969 FLUC EXTERN> 6.86626 7.15894 0.00000 2.48731 0.00000 FLUC PRESS> 0.00000 172.76175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72485236E-04 1.72485236E-04 E AT STEP 0 : -402.13108 -402.13108 CORR. COEFFICIENT : 0.44864266 0.44864266 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.91812 240.50787 -644.42599 291.28536 DYNA PROP> 21.67576 -403.95802 247.67171 -0.03991 477.12051 DYNA INTERN> 87.72286 113.88213 0.00000 29.38509 30.04155 DYNA EXTERN> -162.46791 -474.11312 0.00000 -268.87659 0.00000 DYNA PRESS> 0.00000 -318.08034 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 -404.56335 255.29754 -659.86089 309.19752 DYNA PROP> 20.42292 -401.89842 261.69799 2.66493 222.36055 DYNA INTERN> 69.61489 103.20303 0.00000 45.23898 34.94672 DYNA EXTERN> -161.74639 -480.06118 0.00000 -271.05695 0.00000 DYNA PRESS> 0.00000 -148.24037 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 -404.34856 262.03150 -666.38006 317.35319 DYNA PROP> 20.82874 -401.93449 268.72502 2.41406 267.61023 DYNA INTERN> 83.70705 100.44930 0.00000 33.66758 35.60978 DYNA EXTERN> -166.75505 -483.42277 0.00000 -269.63594 0.00000 DYNA PRESS> 0.00000 -178.40682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99323 OLD TEMPERATURE - 317.3532 NEW TEMPERATURE - 313.0695 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6160791 VELOCITY : -5.47515902E-15 1.30190173E-15 -1.68541194E-02 ANGULAR MOMENTUM : 75.155168 208.34691 -8.27536234E-11 KINETIC ENERGY : 0.49954537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.42416 257.95590 -666.38006 312.41712 DYNA PROP> 20.82874 -406.19404 264.64882 2.23012 267.25673 DYNA INTERN> 83.70705 100.44930 0.00000 33.66758 35.60978 DYNA EXTERN> -166.75505 -483.42277 0.00000 -269.63594 0.00000 DYNA PRESS> 0.00000 -178.17115 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 -408.40212 253.97012 -662.37224 307.58983 DYNA PROP> 20.79357 -406.20481 260.59230 2.19731 -256.00124 DYNA INTERN> 74.84095 115.98756 0.00000 32.22816 34.34229 DYNA EXTERN> -172.65417 -478.02545 0.00000 -269.09158 0.00000 DYNA PRESS> 0.00000 170.66749 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 -408.69881 259.50134 -668.20015 314.28884 DYNA PROP> 20.07210 -406.14674 265.66553 2.55207 33.45770 DYNA INTERN> 75.27204 96.59227 0.00000 38.05787 36.63121 DYNA EXTERN> -168.93991 -476.71149 0.00000 -269.10214 0.00000 DYNA PRESS> 0.00000 -22.30514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.69881 259.50134 -668.20015 314.28884 DYNA PROP> 20.07210 -407.02488 265.66553 1.67393 33.45770 DYNA INTERN> 75.27204 96.59227 0.00000 38.05787 36.63121 DYNA EXTERN> -168.93991 -476.71149 0.00000 -269.10214 0.00000 DYNA PRESS> 0.00000 -22.30514 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 -408.00709 245.34841 -653.35550 297.14786 DYNA PROP> 21.16385 -406.19743 252.34125 1.80966 803.06312 DYNA INTERN> 85.66223 96.55795 0.00000 41.17774 32.46755 DYNA EXTERN> -163.37999 -476.27574 0.00000 -269.56524 0.00000 DYNA PRESS> 0.00000 -535.37542 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 -408.30592 248.05986 -656.36579 300.43177 DYNA PROP> 21.15530 -406.34048 254.83516 1.96545 856.50706 DYNA INTERN> 88.34452 106.55582 0.00000 39.60572 33.38570 DYNA EXTERN> -176.54616 -469.85429 0.00000 -277.85710 0.00000 DYNA PRESS> 0.00000 -571.00471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.30592 248.05986 -656.36579 300.43177 DYNA PROP> 21.15530 -403.29231 254.83516 5.01362 856.50706 DYNA INTERN> 88.34452 106.55582 0.00000 39.60572 33.38570 DYNA EXTERN> -176.54616 -469.85429 0.00000 -277.85710 0.00000 DYNA PRESS> 0.00000 -571.00471 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 -408.32415 251.45723 -659.78139 304.54642 DYNA PROP> 20.91066 -406.33847 258.25764 1.98568 421.52184 DYNA INTERN> 75.41740 106.66533 0.00000 30.24953 35.54473 DYNA EXTERN> -165.30855 -466.59960 0.00000 -275.75023 0.00000 DYNA PRESS> 0.00000 -281.01456 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 -408.41573 241.71029 -650.12602 292.74164 DYNA PROP> 20.49290 -406.20081 248.25228 2.21492 -90.07967 DYNA INTERN> 76.48131 103.22914 0.00000 35.79878 34.16293 DYNA EXTERN> -154.58212 -475.97493 0.00000 -269.24113 0.00000 DYNA PRESS> 0.00000 60.05311 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> 663800 1327.60000 -408.41573 241.71029 -650.12602 292.74164 DYNA PROP> 20.49290 -406.46309 248.25228 1.95265 -90.07967 DYNA INTERN> 76.48131 103.22914 0.00000 35.79878 34.16293 DYNA EXTERN> -154.58212 -475.97493 0.00000 -269.24113 0.00000 DYNA PRESS> 0.00000 60.05311 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 -408.32065 222.90070 -631.22135 269.96086 DYNA PROP> 21.05132 -406.12121 229.57579 2.19944 229.99373 DYNA INTERN> 86.43386 112.78911 0.00000 36.97091 35.44795 DYNA EXTERN> -160.16145 -470.93108 0.00000 -271.77065 0.00000 DYNA PRESS> 0.00000 -153.32915 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 -408.39002 245.71706 -654.10707 297.59434 DYNA PROP> 20.45962 -406.18441 252.21862 2.20561 751.28723 DYNA INTERN> 87.03079 103.97864 0.00000 33.90957 31.84077 DYNA EXTERN> -164.10608 -473.95293 0.00000 -272.80785 0.00000 DYNA PRESS> 0.00000 -500.85815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.55901 244.52484 -652.08385 296.15041 AVER PROP> 20.82235 -405.34368 251.16546 2.21534 233.08104 AVER INTERN> 79.26101 105.47217 0.00000 39.18851 34.57529 AVER EXTERN> -163.47982 -475.75734 0.00000 -271.34368 0.00000 AVER PRESS> 0.00000 -155.38736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1328.00000 1.70002 8.79503 8.71056 10.65189 FLUC PROP> 0.63993 1.69420 8.62538 0.37611 271.71635 FLUC INTERN> 6.13649 6.50958 0.00000 4.50561 3.96863 FLUC EXTERN> 6.30325 6.05904 0.00000 2.61524 0.00000 FLUC PRESS> 0.00000 181.14423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.08525097E-03 -4.08525097E-03 E AT STEP 0 : -403.29901 -403.29901 CORR. COEFFICIENT : -0.69608576 -0.69608576 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.39002 245.71706 -654.10707 297.59434 DYNA PROP> 20.45962 -404.31966 252.21862 4.07036 751.28723 DYNA INTERN> 87.03079 103.97864 0.00000 33.90957 31.84077 DYNA EXTERN> -164.10608 -473.95293 0.00000 -272.80785 0.00000 DYNA PRESS> 0.00000 -500.85815 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 -408.52258 260.92322 -669.44579 316.01092 DYNA PROP> 20.36154 -406.18790 267.36426 2.33468 129.60650 DYNA INTERN> 73.39858 101.72710 0.00000 40.18130 31.25869 DYNA EXTERN> -171.21478 -471.00339 0.00000 -273.79329 0.00000 DYNA PRESS> 0.00000 -86.40433 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 -408.59805 248.01236 -656.61041 300.37424 DYNA PROP> 20.68349 -406.14201 254.62736 2.45605 276.97862 DYNA INTERN> 84.32223 100.82619 0.00000 33.21442 39.86997 DYNA EXTERN> -170.31341 -470.12067 0.00000 -274.40914 0.00000 DYNA PRESS> 0.00000 -184.65241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.59805 248.01236 -656.61041 300.37424 DYNA PROP> 20.68349 -405.79074 254.62736 2.80731 276.97862 DYNA INTERN> 84.32223 100.82619 0.00000 33.21442 39.86997 DYNA EXTERN> -170.31341 -470.12067 0.00000 -274.40914 0.00000 DYNA PRESS> 0.00000 -184.65241 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 -408.61627 261.61608 -670.23235 316.85006 DYNA PROP> 20.47885 -405.98487 267.99013 2.63140 -6.15116 DYNA INTERN> 73.22353 95.80682 0.00000 29.86723 39.93079 DYNA EXTERN> -158.28985 -478.48789 0.00000 -272.28299 0.00000 DYNA PRESS> 0.00000 4.10077 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 -408.71075 249.05033 -657.76107 301.63135 DYNA PROP> 19.95782 -405.75759 255.33726 2.95316 527.30898 DYNA INTERN> 80.74905 107.45913 0.00000 34.37209 29.15376 DYNA EXTERN> -162.38363 -478.36851 0.00000 -268.74297 0.00000 DYNA PRESS> 0.00000 -351.53932 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> 664400 1328.80000 -408.71075 249.05033 -657.76107 301.63135 DYNA PROP> 19.95782 -405.42544 255.33726 3.28531 527.30898 DYNA INTERN> 80.74905 107.45913 0.00000 34.37209 29.15376 DYNA EXTERN> -162.38363 -478.36851 0.00000 -268.74297 0.00000 DYNA PRESS> 0.00000 -351.53932 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 -408.35976 237.90260 -646.26236 288.13004 DYNA PROP> 21.17911 -405.96087 244.82743 2.39889 209.99084 DYNA INTERN> 85.05399 100.94281 0.00000 40.89891 34.22855 DYNA EXTERN> -155.04089 -480.81794 0.00000 -271.52779 0.00000 DYNA PRESS> 0.00000 -139.99390 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 -408.71278 265.56531 -674.27809 321.63308 DYNA PROP> 21.24877 -406.16009 272.46205 2.55269 -379.56640 DYNA INTERN> 78.70812 100.08271 0.00000 34.52267 31.76645 DYNA EXTERN> -162.69533 -484.73370 0.00000 -271.92900 0.00000 DYNA PRESS> 0.00000 253.04427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.71278 265.56531 -674.27809 321.63308 DYNA PROP> 21.24877 -408.25756 272.46205 0.45522 -379.56640 DYNA INTERN> 78.70812 100.08271 0.00000 34.52267 31.76645 DYNA EXTERN> -162.69533 -484.73370 0.00000 -271.92900 0.00000 DYNA PRESS> 0.00000 253.04427 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 -408.41973 241.93612 -650.35585 293.01515 DYNA PROP> 21.86452 -406.11006 249.03002 2.30967 284.59607 DYNA INTERN> 86.66839 97.02312 0.00000 40.98816 34.55134 DYNA EXTERN> -158.63917 -481.08206 0.00000 -269.86563 0.00000 DYNA PRESS> 0.00000 -189.73072 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 -408.55300 236.97868 -645.53168 287.01106 DYNA PROP> 21.73716 -406.06723 244.05670 2.48578 -116.39719 DYNA INTERN> 83.52111 105.63076 0.00000 36.76822 31.11030 DYNA EXTERN> -148.11480 -484.89023 0.00000 -269.55703 0.00000 DYNA PRESS> 0.00000 77.59813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55300 236.97868 -645.53168 287.01106 DYNA PROP> 21.73716 -407.19377 244.05670 1.35923 -116.39719 DYNA INTERN> 83.52111 105.63076 0.00000 36.76822 31.11030 DYNA EXTERN> -148.11480 -484.89023 0.00000 -269.55703 0.00000 DYNA PRESS> 0.00000 77.59813 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 -408.46376 247.72522 -656.18899 300.02648 DYNA PROP> 21.34811 -406.11078 254.61329 2.35298 212.90571 DYNA INTERN> 81.28528 106.67600 0.00000 40.14688 35.44952 DYNA EXTERN> -162.45122 -487.15694 0.00000 -270.13851 0.00000 DYNA PRESS> 0.00000 -141.93714 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 -408.50927 253.21044 -661.71971 306.66977 DYNA PROP> 21.69669 -406.08511 260.34986 2.42416 604.52943 DYNA INTERN> 85.27902 103.92205 0.00000 35.18961 29.81660 DYNA EXTERN> -149.24031 -493.55117 0.00000 -273.13550 0.00000 DYNA PRESS> 0.00000 -403.01962 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 1330.00000 -408.39085 244.16718 -652.55803 295.71724 AVER PROP> 21.25746 -406.08679 251.08146 2.30406 237.78575 AVER INTERN> 81.30940 105.38414 0.00000 37.79654 34.47551 AVER EXTERN> -160.03976 -480.28605 0.00000 -271.19780 0.00000 AVER PRESS> 0.00000 -158.52383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1330.00000 0.39151 8.17740 8.42209 9.90387 FLUC PROP> 0.69292 0.12565 7.96246 0.40659 272.15475 FLUC INTERN> 6.11364 6.47030 0.00000 4.04660 4.31340 FLUC EXTERN> 7.04265 7.47686 0.00000 2.01517 0.00000 FLUC PRESS> 0.00000 181.43650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.86525568E-05 1.86525568E-05 E AT STEP 0 : -406.09612 -406.09612 CORR. COEFFICIENT : 4.28547923E-02 4.28547923E-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> 665000 1330.00000 -408.50927 253.21044 -661.71971 306.66977 DYNA PROP> 21.69669 -405.80002 260.34986 2.70926 604.52943 DYNA INTERN> 85.27902 103.92205 0.00000 35.18961 29.81660 DYNA EXTERN> -149.24031 -493.55117 0.00000 -273.13550 0.00000 DYNA PRESS> 0.00000 -403.01962 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 -408.65042 243.16468 -651.81511 294.50309 DYNA PROP> 21.24872 -406.08278 250.06331 2.56764 206.66087 DYNA INTERN> 74.65906 116.94505 0.00000 32.38019 34.94874 DYNA EXTERN> -159.47248 -480.60833 0.00000 -270.66735 0.00000 DYNA PRESS> 0.00000 -137.77391 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 -408.48117 238.84092 -647.32210 289.26647 DYNA PROP> 21.27951 -405.91400 245.81957 2.56717 112.88795 DYNA INTERN> 81.70129 111.67667 0.00000 36.71025 29.18444 DYNA EXTERN> -157.09928 -475.73323 0.00000 -273.76224 0.00000 DYNA PRESS> 0.00000 -75.25863 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> 665200 1330.40000 -408.48117 238.84092 -647.32210 289.26647 DYNA PROP> 21.27951 -405.40337 245.81957 3.07781 112.88795 DYNA INTERN> 81.70129 111.67667 0.00000 36.71025 29.18444 DYNA EXTERN> -157.09928 -475.73323 0.00000 -273.76224 0.00000 DYNA PRESS> 0.00000 -75.25863 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 -409.07157 251.54874 -660.62031 304.65724 DYNA PROP> 19.88753 -405.89083 257.66634 3.18074 376.23955 DYNA INTERN> 70.21292 108.16994 0.00000 37.52734 33.37723 DYNA EXTERN> -171.92632 -462.80592 0.00000 -275.17550 0.00000 DYNA PRESS> 0.00000 -250.82636 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 -408.99228 261.82718 -670.81947 317.10574 DYNA PROP> 20.31254 -405.81074 268.05543 3.18154 309.67980 DYNA INTERN> 71.67645 106.48134 0.00000 37.70425 33.26573 DYNA EXTERN> -169.79104 -480.38812 0.00000 -269.76808 0.00000 DYNA PRESS> 0.00000 -206.45320 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> 665400 1330.80000 -408.99228 261.82718 -670.81947 317.10574 DYNA PROP> 20.31254 -407.06523 268.05543 1.92705 309.67980 DYNA INTERN> 71.67645 106.48134 0.00000 37.70425 33.26573 DYNA EXTERN> -169.79104 -480.38812 0.00000 -269.76808 0.00000 DYNA PRESS> 0.00000 -206.45320 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 -408.49219 248.35225 -656.84444 300.78589 DYNA PROP> 20.87651 -405.84237 255.21727 2.64982 -129.19191 DYNA INTERN> 71.07816 112.43102 0.00000 34.02594 39.13462 DYNA EXTERN> -162.86933 -485.23590 0.00000 -265.40894 0.00000 DYNA PRESS> 0.00000 86.12794 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 -408.63131 234.10715 -642.73846 283.53328 DYNA PROP> 21.55586 -406.00633 240.96804 2.62497 -325.46176 DYNA INTERN> 79.06319 107.48721 0.00000 35.22810 39.18089 DYNA EXTERN> -156.90623 -477.98685 0.00000 -268.80478 0.00000 DYNA PRESS> 0.00000 216.97451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.63131 234.10715 -642.73846 283.53328 DYNA PROP> 21.55586 -406.43333 240.96804 2.19798 -325.46176 DYNA INTERN> 79.06319 107.48721 0.00000 35.22810 39.18089 DYNA EXTERN> -156.90623 -477.98685 0.00000 -268.80478 0.00000 DYNA PRESS> 0.00000 216.97451 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 -408.72665 246.83838 -655.56504 298.95241 DYNA PROP> 20.78045 -405.97906 253.86058 2.74759 149.43029 DYNA INTERN> 75.47708 101.39075 0.00000 39.30441 37.61721 DYNA EXTERN> -157.30637 -482.41936 0.00000 -269.62876 0.00000 DYNA PRESS> 0.00000 -99.62019 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 -408.04455 243.40234 -651.44690 294.79093 DYNA PROP> 22.99586 -406.10747 251.31212 1.93709 129.63585 DYNA INTERN> 85.51852 112.58640 0.00000 38.32189 33.98831 DYNA EXTERN> -163.67940 -485.85885 0.00000 -272.32376 0.00000 DYNA PRESS> 0.00000 -86.42390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04455 243.40234 -651.44690 294.79093 DYNA PROP> 22.99586 -402.15863 251.31212 5.88592 129.63585 DYNA INTERN> 85.51852 112.58640 0.00000 38.32189 33.98831 DYNA EXTERN> -163.67940 -485.85885 0.00000 -272.32376 0.00000 DYNA PRESS> 0.00000 -86.42390 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 -408.98340 247.19390 -656.17730 299.38299 DYNA PROP> 21.18372 -406.28602 254.11806 2.69737 468.62766 DYNA INTERN> 77.23586 116.70439 0.00000 37.32091 30.50940 DYNA EXTERN> -158.72969 -482.59589 0.00000 -276.62228 0.00000 DYNA PRESS> 0.00000 -312.41844 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 -408.73870 247.45644 -656.19514 299.70095 DYNA PROP> 20.74668 -405.86821 253.97100 2.87049 559.22981 DYNA INTERN> 86.84886 103.93738 0.00000 38.18248 32.03490 DYNA EXTERN> -163.74001 -480.99413 0.00000 -272.46462 0.00000 DYNA PRESS> 0.00000 -372.81987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.39969 244.28542 -652.68511 295.86045 AVER PROP> 21.57667 -406.02261 251.41578 2.37708 260.07918 AVER INTERN> 83.37306 106.93819 0.00000 35.31832 34.70586 AVER EXTERN> -162.08325 -479.10547 0.00000 -271.83182 0.00000 AVER PRESS> 0.00000 -173.38612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1332.00000 0.44062 8.14636 8.43846 9.86627 FLUC PROP> 0.70903 0.13778 7.88425 0.45469 276.74427 FLUC INTERN> 6.68086 7.01788 0.00000 4.30209 3.82875 FLUC EXTERN> 6.89846 7.51296 0.00000 3.03470 0.00000 FLUC PRESS> 0.00000 184.49618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.52097018E-04 -1.52097018E-04 E AT STEP 0 : -405.94648 -405.94648 CORR. COEFFICIENT : -0.31867862 -0.31867862 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.73870 247.45644 -656.19514 299.70095 DYNA PROP> 20.74668 -406.20206 253.97100 2.53664 559.22981 DYNA INTERN> 86.84886 103.93738 0.00000 38.18248 32.03490 DYNA EXTERN> -163.74001 -480.99413 0.00000 -272.46462 0.00000 DYNA PRESS> 0.00000 -372.81987 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 -409.14350 251.93468 -661.07818 305.12467 DYNA PROP> 20.88720 -406.05314 258.34802 3.09036 -74.47478 DYNA INTERN> 82.74502 102.09271 0.00000 34.30505 26.52464 DYNA EXTERN> -156.81680 -476.68036 0.00000 -273.24845 0.00000 DYNA PRESS> 0.00000 49.64985 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 -407.79080 229.39319 -637.18400 277.82408 DYNA PROP> 22.40305 -405.97022 236.92289 1.82058 -8.50372 DYNA INTERN> 87.65665 115.20403 0.00000 28.01090 29.75536 DYNA EXTERN> -146.41215 -481.12713 0.00000 -270.27165 0.00000 DYNA PRESS> 0.00000 5.66915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.79080 229.39319 -637.18400 277.82408 DYNA PROP> 22.40305 -404.78231 236.92289 3.00850 -8.50372 DYNA INTERN> 87.65665 115.20403 0.00000 28.01090 29.75536 DYNA EXTERN> -146.41215 -481.12713 0.00000 -270.27165 0.00000 DYNA PRESS> 0.00000 5.66915 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 -408.06450 221.09123 -629.15574 267.76936 DYNA PROP> 22.02902 -406.08657 228.46349 1.97794 417.96841 DYNA INTERN> 88.34793 115.66819 0.00000 39.03384 40.37218 DYNA EXTERN> -166.57260 -470.04617 0.00000 -275.95911 0.00000 DYNA PRESS> 0.00000 -278.64561 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 -408.38385 247.75854 -656.14239 300.06683 DYNA PROP> 21.69732 -406.16061 254.83619 2.22324 132.19796 DYNA INTERN> 85.48937 111.19403 0.00000 29.67215 29.09266 DYNA EXTERN> -160.97991 -474.59952 0.00000 -276.01115 0.00000 DYNA PRESS> 0.00000 -88.13197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.38385 247.75854 -656.14239 300.06683 DYNA PROP> 21.69732 -405.97358 254.83619 2.41026 132.19796 DYNA INTERN> 85.48937 111.19403 0.00000 29.67215 29.09266 DYNA EXTERN> -160.97991 -474.59952 0.00000 -276.01115 0.00000 DYNA PRESS> 0.00000 -88.13197 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 -408.71356 241.54123 -650.25479 292.53688 DYNA PROP> 21.04719 -406.15807 248.39333 2.55549 514.20911 DYNA INTERN> 77.05395 112.04807 0.00000 37.48696 32.83614 DYNA EXTERN> -159.39972 -476.06665 0.00000 -274.21354 0.00000 DYNA PRESS> 0.00000 -342.80607 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 -408.45562 241.81535 -650.27097 292.86888 DYNA PROP> 21.47256 -406.04811 248.69553 2.40751 573.09146 DYNA INTERN> 89.02267 107.94430 0.00000 36.85119 38.88841 DYNA EXTERN> -168.96310 -482.96507 0.00000 -271.04938 0.00000 DYNA PRESS> 0.00000 -382.06098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45562 241.81535 -650.27097 292.86888 DYNA PROP> 21.47256 -406.89534 248.69553 1.56028 573.09146 DYNA INTERN> 89.02267 107.94430 0.00000 36.85119 38.88841 DYNA EXTERN> -168.96310 -482.96507 0.00000 -271.04938 0.00000 DYNA PRESS> 0.00000 -382.06098 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 -408.29260 227.61330 -635.90589 275.66840 DYNA PROP> 21.41230 -406.05781 234.58812 2.23479 9.14565 DYNA INTERN> 90.01826 120.31794 0.00000 34.95142 36.98631 DYNA EXTERN> -168.03149 -478.73854 0.00000 -271.40978 0.00000 DYNA PRESS> 0.00000 -6.09710 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 -408.14495 235.86450 -644.00945 285.66165 DYNA PROP> 22.20022 -406.08429 243.18179 2.06066 280.63690 DYNA INTERN> 84.84551 110.35999 0.00000 36.50086 32.21601 DYNA EXTERN> -159.94724 -478.91338 0.00000 -269.07120 0.00000 DYNA PRESS> 0.00000 -187.09127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.14495 235.86450 -644.00945 285.66165 DYNA PROP> 22.20022 -406.15868 243.18179 1.98627 280.63690 DYNA INTERN> 84.84551 110.35999 0.00000 36.50086 32.21601 DYNA EXTERN> -159.94724 -478.91338 0.00000 -269.07120 0.00000 DYNA PRESS> 0.00000 -187.09127 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 -408.62405 256.15404 -664.77809 310.23484 DYNA PROP> 21.16678 -405.96279 263.03004 2.66126 570.42608 DYNA INTERN> 84.97210 109.21727 0.00000 31.20114 30.01883 DYNA EXTERN> -171.26197 -478.67557 0.00000 -270.24989 0.00000 DYNA PRESS> 0.00000 -380.28405 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 -408.69250 246.92915 -655.62164 299.06234 DYNA PROP> 21.22656 -405.88278 253.47612 2.80972 173.85367 DYNA INTERN> 81.37971 112.83246 0.00000 27.46105 38.28174 DYNA EXTERN> -180.06115 -465.91475 0.00000 -269.60071 0.00000 DYNA PRESS> 0.00000 -115.90245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.40341 243.55408 -651.95750 294.97470 AVER PROP> 21.52432 -406.06164 250.57871 2.34177 247.90879 AVER INTERN> 85.05716 108.06211 0.00000 34.46170 33.92806 AVER EXTERN> -161.85204 -479.67376 0.00000 -271.94072 0.00000 AVER PRESS> 0.00000 -165.27253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1334.00000 0.36214 8.93742 9.15420 10.82434 FLUC PROP> 0.61069 0.08348 8.71811 0.38754 274.62366 FLUC INTERN> 6.14856 6.59300 0.00000 4.11159 3.86907 FLUC EXTERN> 6.24169 5.44104 0.00000 2.24990 0.00000 FLUC PRESS> 0.00000 183.08244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.81787571E-06 -2.81787571E-06 E AT STEP 0 : -406.06023 -406.06023 CORR. COEFFICIENT : -9.74396128E-03 -9.74396128E-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> 667000 1334.00000 -408.69250 246.92915 -655.62164 299.06234 DYNA PROP> 21.22656 -405.37839 253.47612 3.31410 173.85367 DYNA INTERN> 81.37971 112.83246 0.00000 27.46105 38.28174 DYNA EXTERN> -180.06115 -465.91475 0.00000 -269.60071 0.00000 DYNA PRESS> 0.00000 -115.90245 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 -408.08553 246.52551 -654.61104 298.57347 DYNA PROP> 22.07791 -406.03873 253.97569 2.04680 284.15079 DYNA INTERN> 82.38210 107.41366 0.00000 34.28825 33.70783 DYNA EXTERN> -169.60539 -472.52781 0.00000 -270.26968 0.00000 DYNA PRESS> 0.00000 -189.43386 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 -408.81051 253.50840 -662.31891 307.03064 DYNA PROP> 21.23082 -405.86918 260.20753 2.94133 -418.93423 DYNA INTERN> 85.25916 97.09114 0.00000 35.00091 33.76356 DYNA EXTERN> -154.10290 -487.69035 0.00000 -271.64044 0.00000 DYNA PRESS> 0.00000 279.28949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.81051 253.50840 -662.31891 307.03064 DYNA PROP> 21.23082 -403.40789 260.20753 5.40261 -418.93423 DYNA INTERN> 85.25916 97.09114 0.00000 35.00091 33.76356 DYNA EXTERN> -154.10290 -487.69035 0.00000 -271.64044 0.00000 DYNA PRESS> 0.00000 279.28949 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 -408.16024 242.15358 -650.31383 293.27852 DYNA PROP> 22.28419 -406.00823 249.51683 2.15201 113.48600 DYNA INTERN> 89.84022 97.75886 0.00000 34.35396 34.30817 DYNA EXTERN> -157.17368 -478.71794 0.00000 -270.68341 0.00000 DYNA PRESS> 0.00000 -75.65733 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 -408.84666 241.98200 -650.82866 293.07072 DYNA PROP> 21.60876 -406.12307 248.98458 2.72359 -51.27722 DYNA INTERN> 77.50198 115.35509 0.00000 36.17458 34.92015 DYNA EXTERN> -158.50219 -485.78422 0.00000 -270.49406 0.00000 DYNA PRESS> 0.00000 34.18481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.84666 241.98200 -650.82866 293.07072 DYNA PROP> 21.60876 -403.34195 248.98458 5.50471 -51.27722 DYNA INTERN> 77.50198 115.35509 0.00000 36.17458 34.92015 DYNA EXTERN> -158.50219 -485.78422 0.00000 -270.49406 0.00000 DYNA PRESS> 0.00000 34.18481 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 -408.82802 235.86624 -644.69426 285.66376 DYNA PROP> 21.40299 -406.16661 242.91432 2.66141 507.68502 DYNA INTERN> 89.17512 101.17268 0.00000 38.44668 35.20205 DYNA EXTERN> -164.54542 -467.46590 0.00000 -276.67948 0.00000 DYNA PRESS> 0.00000 -338.45668 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 -408.80252 244.01711 -652.81963 295.53549 DYNA PROP> 21.04954 -406.08638 250.83636 2.71614 183.94788 DYNA INTERN> 75.11143 104.01773 0.00000 37.41495 33.77000 DYNA EXTERN> -161.31031 -471.13797 0.00000 -270.68547 0.00000 DYNA PRESS> 0.00000 -122.63192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.80252 244.01711 -652.81963 295.53549 DYNA PROP> 21.04954 -409.18478 250.83636 -0.38225 183.94788 DYNA INTERN> 75.11143 104.01773 0.00000 37.41495 33.77000 DYNA EXTERN> -161.31031 -471.13797 0.00000 -270.68547 0.00000 DYNA PRESS> 0.00000 -122.63192 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 -407.89562 240.07651 -647.97213 290.76293 DYNA PROP> 22.23213 -405.94108 247.63243 1.95454 96.76826 DYNA INTERN> 92.09135 94.55166 0.00000 40.28476 38.28483 DYNA EXTERN> -169.01465 -477.98124 0.00000 -266.18884 0.00000 DYNA PRESS> 0.00000 -64.51218 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 -407.89707 234.22003 -642.11710 283.66999 DYNA PROP> 22.01758 -406.00162 241.84623 1.89545 -354.13849 DYNA INTERN> 80.81216 111.76648 0.00000 32.04326 43.08320 DYNA EXTERN> -151.83081 -489.58566 0.00000 -268.40573 0.00000 DYNA PRESS> 0.00000 236.09233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.89707 234.22003 -642.11710 283.66999 DYNA PROP> 22.01758 -403.99135 241.84623 3.90572 -354.13849 DYNA INTERN> 80.81216 111.76648 0.00000 32.04326 43.08320 DYNA EXTERN> -151.83081 -489.58566 0.00000 -268.40573 0.00000 DYNA PRESS> 0.00000 236.09233 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 -407.98378 236.80884 -644.79262 286.80536 DYNA PROP> 22.10950 -405.89774 244.16393 2.08604 -187.64699 DYNA INTERN> 86.16336 111.94976 0.00000 43.40608 32.47646 DYNA EXTERN> -154.90177 -498.20396 0.00000 -265.68255 0.00000 DYNA PRESS> 0.00000 125.09799 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 -408.12519 228.22244 -636.34763 276.40615 DYNA PROP> 21.65094 -406.01826 235.44673 2.10693 232.08937 DYNA INTERN> 86.40511 118.66282 0.00000 40.73747 38.66988 DYNA EXTERN> -166.77276 -483.25216 0.00000 -270.79799 0.00000 DYNA PRESS> 0.00000 -154.72624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.39921 243.67264 -652.07185 295.11829 AVER PROP> 21.56553 -406.01968 250.81433 2.37953 254.87761 AVER INTERN> 84.49726 105.47213 0.00000 37.04467 35.97029 AVER EXTERN> -162.68850 -482.24010 0.00000 -270.12759 0.00000 AVER PRESS> 0.00000 -169.91841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1336.00000 0.46032 8.87514 9.18439 10.74891 FLUC PROP> 0.73147 0.11938 8.59480 0.48489 259.16390 FLUC INTERN> 6.38721 6.80988 0.00000 4.14853 4.11611 FLUC EXTERN> 6.55594 7.77703 0.00000 2.90314 0.00000 FLUC PRESS> 0.00000 172.77593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.38178242E-06 5.38178242E-06 E AT STEP 0 : -406.02238 -406.02238 CORR. COEFFICIENT : 1.30136247E-02 1.30136247E-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> 668000 1336.00000 -408.12519 228.22244 -636.34763 276.40615 DYNA PROP> 21.65094 -406.45389 235.44673 1.67130 232.08937 DYNA INTERN> 86.40511 118.66282 0.00000 40.73747 38.66988 DYNA EXTERN> -166.77276 -483.25216 0.00000 -270.79799 0.00000 DYNA PRESS> 0.00000 -154.72624 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 -408.12105 247.74757 -655.86862 300.05354 DYNA PROP> 21.47578 -405.91635 254.94839 2.20469 316.12159 DYNA INTERN> 78.62979 105.81571 0.00000 47.52358 36.76389 DYNA EXTERN> -162.57069 -493.14893 0.00000 -268.88196 0.00000 DYNA PRESS> 0.00000 -210.74772 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 -408.25927 249.85335 -658.11261 302.60391 DYNA PROP> 21.33528 -405.90486 256.88700 2.35441 441.64762 DYNA INTERN> 74.79083 111.33140 0.00000 43.06200 32.68744 DYNA EXTERN> -166.72423 -482.27918 0.00000 -270.98088 0.00000 DYNA PRESS> 0.00000 -294.43175 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> 668200 1336.40000 -408.25927 249.85335 -658.11261 302.60391 DYNA PROP> 21.33528 -405.90348 256.88700 2.35579 441.64762 DYNA INTERN> 74.79083 111.33140 0.00000 43.06200 32.68744 DYNA EXTERN> -166.72423 -482.27918 0.00000 -270.98088 0.00000 DYNA PRESS> 0.00000 -294.43175 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 -408.26845 246.10963 -654.37808 298.06980 DYNA PROP> 21.14472 -406.00515 253.12435 2.26330 761.68032 DYNA INTERN> 80.94410 106.00370 0.00000 36.42244 40.10135 DYNA EXTERN> -165.50407 -477.21812 0.00000 -275.12748 0.00000 DYNA PRESS> 0.00000 -507.78688 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 -408.39025 247.16156 -655.55181 299.34381 DYNA PROP> 21.05034 -405.81177 253.88525 2.57848 285.27607 DYNA INTERN> 83.61319 98.16178 0.00000 40.02878 38.40416 DYNA EXTERN> -162.26337 -484.38018 0.00000 -269.11617 0.00000 DYNA PRESS> 0.00000 -190.18405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.39025 247.16156 -655.55181 299.34381 DYNA PROP> 21.05034 -403.42843 253.88525 4.96182 285.27607 DYNA INTERN> 83.61319 98.16178 0.00000 40.02878 38.40416 DYNA EXTERN> -162.26337 -484.38018 0.00000 -269.11617 0.00000 DYNA PRESS> 0.00000 -190.18405 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 -408.11004 243.53449 -651.64453 294.95098 DYNA PROP> 21.76745 -405.85436 250.53243 2.25568 216.36996 DYNA INTERN> 77.22517 101.26915 0.00000 45.12596 48.91663 DYNA EXTERN> -172.11516 -482.70326 0.00000 -269.36301 0.00000 DYNA PRESS> 0.00000 -144.24664 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 -407.81947 235.28526 -643.10473 284.96012 DYNA PROP> 22.13608 -405.81424 242.69764 2.00523 186.24953 DYNA INTERN> 89.62242 107.08493 0.00000 41.02553 37.40700 DYNA EXTERN> -167.82270 -478.78924 0.00000 -271.63267 0.00000 DYNA PRESS> 0.00000 -124.16635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.81947 235.28526 -643.10473 284.96012 DYNA PROP> 22.13608 -404.61896 242.69764 3.20051 186.24953 DYNA INTERN> 89.62242 107.08493 0.00000 41.02553 37.40700 DYNA EXTERN> -167.82270 -478.78924 0.00000 -271.63267 0.00000 DYNA PRESS> 0.00000 -124.16635 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 -408.16043 254.64599 -662.80642 308.40840 DYNA PROP> 21.56570 -405.92579 261.88324 2.23464 285.90467 DYNA INTERN> 85.58679 104.16222 0.00000 28.12041 34.93792 DYNA EXTERN> -160.32267 -482.52590 0.00000 -272.76519 0.00000 DYNA PRESS> 0.00000 -190.60311 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 -408.36550 250.72958 -659.09508 303.66513 DYNA PROP> 21.20969 -405.93535 257.74739 2.43016 52.13505 DYNA INTERN> 75.06624 110.91049 0.00000 35.30328 33.92838 DYNA EXTERN> -157.72498 -487.19787 0.00000 -269.38062 0.00000 DYNA PRESS> 0.00000 -34.75670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.36550 250.72958 -659.09508 303.66513 DYNA PROP> 21.20969 -405.89291 257.74739 2.47260 52.13505 DYNA INTERN> 75.06624 110.91049 0.00000 35.30328 33.92838 DYNA EXTERN> -157.72498 -487.19787 0.00000 -269.38062 0.00000 DYNA PRESS> 0.00000 -34.75670 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 -408.01256 228.64817 -636.66072 276.92176 DYNA PROP> 21.69545 -406.01060 236.02467 2.00196 361.67869 DYNA INTERN> 88.57150 111.59425 0.00000 43.05722 34.54109 DYNA EXTERN> -161.04444 -479.81190 0.00000 -273.56843 0.00000 DYNA PRESS> 0.00000 -241.11913 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 -409.15637 254.93683 -664.09320 308.76064 DYNA PROP> 20.87218 -405.93891 261.35288 3.21746 601.73315 DYNA INTERN> 78.64021 99.69235 0.00000 37.37447 28.18908 DYNA EXTERN> -164.00329 -470.35269 0.00000 -273.63333 0.00000 DYNA PRESS> 0.00000 -401.15543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.26873 242.21538 -650.48411 293.35336 AVER PROP> 21.31956 -405.92885 249.23114 2.33988 247.87933 AVER INTERN> 82.95518 106.09226 0.00000 40.36878 35.41812 AVER EXTERN> -162.47763 -481.82585 0.00000 -271.01497 0.00000 AVER PRESS> 0.00000 -165.25288 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1338.00000 0.36682 8.48626 8.71508 10.27793 FLUC PROP> 0.62710 0.08875 8.26844 0.38788 236.44329 FLUC INTERN> 6.23982 6.16566 0.00000 5.23529 3.83004 FLUC EXTERN> 6.40728 6.75359 0.00000 1.87690 0.00000 FLUC PRESS> 0.00000 157.62886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.33585034E-05 -1.33585034E-05 E AT STEP 0 : -405.92216 -405.92216 CORR. COEFFICIENT : -4.34518849E-02 -4.34518849E-02 VELOCITIES HAVE BEEN SCALED - 1.03413 OLD TEMPERATURE - 308.7606 NEW TEMPERATURE - 330.1993 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5866786 VELOCITY : 1.09887021E-15 1.21927497E-14 4.94915417E-03 ANGULAR MOMENTUM : -261.76551 335.37163 1.84422649E-10 KINETIC ENERGY : 4.30749491E-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> 669000 1338.00000 -391.68670 272.40650 -664.09320 329.91862 DYNA PROP> 20.87218 -389.54679 278.82644 2.13991 603.76579 DYNA INTERN> 78.64021 99.69235 0.00000 37.37447 28.18908 DYNA EXTERN> -164.00329 -470.35269 0.00000 -273.63333 0.00000 DYNA PRESS> 0.00000 -402.51053 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 -390.42449 248.05832 -638.48281 300.42990 DYNA PROP> 22.67588 -388.20908 255.68476 2.21541 0.95814 DYNA INTERN> 92.33908 102.67322 0.00000 40.85406 40.41795 DYNA EXTERN> -155.15707 -486.32212 0.00000 -273.28793 0.00000 DYNA PRESS> 0.00000 -0.63876 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 -390.35193 253.31425 -643.66617 306.79549 DYNA PROP> 22.62071 -388.19698 261.20059 2.15494 461.61750 DYNA INTERN> 89.45666 106.86041 0.00000 29.09837 38.47690 DYNA EXTERN> -164.91560 -469.39073 0.00000 -273.25219 0.00000 DYNA PRESS> 0.00000 -307.74500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99253 OLD TEMPERATURE - 306.7955 NEW TEMPERATURE - 302.2261 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.5907354 VELOCITY : -2.23000071E-15 6.91677118E-15 -1.50138445E-03 ANGULAR MOMENTUM : 11.938270 -0.95728803 -4.18052724E-11 KINETIC ENERGY : 3.96411855E-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> 669200 1338.40000 -394.12887 249.53731 -643.66617 302.22114 DYNA PROP> 22.62071 -391.49963 257.42293 2.62924 461.20148 DYNA INTERN> 89.45666 106.86041 0.00000 29.09837 38.47690 DYNA EXTERN> -164.91560 -469.39073 0.00000 -273.25219 0.00000 DYNA PRESS> 0.00000 -307.46766 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 -393.74082 244.06013 -637.80094 295.58759 DYNA PROP> 22.84675 -391.97396 252.24720 1.76685 63.24423 DYNA INTERN> 86.60897 105.89879 0.00000 34.62513 30.19893 DYNA EXTERN> -159.15629 -462.92874 0.00000 -273.04774 0.00000 DYNA PRESS> 0.00000 -42.16282 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 -394.56060 249.33027 -643.89087 301.97040 DYNA PROP> 22.27646 -391.97671 256.92477 2.58389 556.90176 DYNA INTERN> 99.51005 103.17659 0.00000 30.38137 36.43859 DYNA EXTERN> -164.84268 -476.26649 0.00000 -272.28831 0.00000 DYNA PRESS> 0.00000 -371.26784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.56060 249.33027 -643.89087 301.97040 DYNA PROP> 22.27646 -391.92723 256.92477 2.63336 556.90176 DYNA INTERN> 99.51005 103.17659 0.00000 30.38137 36.43859 DYNA EXTERN> -164.84268 -476.26649 0.00000 -272.28831 0.00000 DYNA PRESS> 0.00000 -371.26784 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 -394.31969 245.84184 -640.16153 297.74547 DYNA PROP> 22.31449 -392.17989 253.63753 2.13980 -137.69858 DYNA INTERN> 84.79908 106.07309 0.00000 37.11778 35.55616 DYNA EXTERN> -158.33051 -470.54983 0.00000 -274.82730 0.00000 DYNA PRESS> 0.00000 91.79905 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 -394.39825 247.93631 -642.33455 300.28213 DYNA PROP> 22.48236 -392.34538 255.75711 2.05287 207.65432 DYNA INTERN> 100.41899 102.46004 0.00000 36.94286 28.45849 DYNA EXTERN> -167.40186 -468.08899 0.00000 -275.12407 0.00000 DYNA PRESS> 0.00000 -138.43621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99332 OLD TEMPERATURE - 300.2821 NEW TEMPERATURE - 296.2809 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6093007 VELOCITY : 4.33272794E-15 5.52086636E-15 -5.43714533E-04 ANGULAR MOMENTUM : -14.905445 32.703542 1.32966355E-10 KINETIC ENERGY : 5.19881892E-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> 669600 1339.20000 -397.70374 244.63081 -642.33455 296.27876 DYNA PROP> 22.48236 -395.09460 252.45064 2.60915 207.17997 DYNA INTERN> 100.41899 102.46004 0.00000 36.94286 28.45849 DYNA EXTERN> -167.40186 -468.08899 0.00000 -275.12407 0.00000 DYNA PRESS> 0.00000 -138.11998 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 -397.25259 248.52510 -645.77770 300.99524 DYNA PROP> 22.71629 -395.35427 256.58117 1.89832 157.81704 DYNA INTERN> 83.49075 99.69189 0.00000 39.66632 30.50928 DYNA EXTERN> -152.76108 -475.84823 0.00000 -270.52662 0.00000 DYNA PRESS> 0.00000 -105.21136 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 -397.68578 242.59547 -640.28125 293.81370 DYNA PROP> 21.59321 -395.04279 250.14727 2.64299 247.58505 DYNA INTERN> 84.58237 112.91809 0.00000 34.77477 35.97391 DYNA EXTERN> -163.63640 -477.37960 0.00000 -267.51438 0.00000 DYNA PRESS> 0.00000 -165.05670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98663 OLD TEMPERATURE - 293.8137 NEW TEMPERATURE - 286.0117 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6013799 VELOCITY : 2.80885519E-15 -6.35811885E-15 1.49004632E-03 ANGULAR MOMENTUM : -13.776382 19.494839 -7.02635637E-11 KINETIC ENERGY : 3.90447232E-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> 669800 1339.60000 -404.13220 236.14905 -640.28125 286.00627 DYNA PROP> 21.59321 -401.61809 243.69914 2.51410 246.81722 DYNA INTERN> 84.58237 112.91809 0.00000 34.77477 35.97391 DYNA EXTERN> -163.63640 -477.37960 0.00000 -267.51438 0.00000 DYNA PRESS> 0.00000 -164.54482 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 -404.13239 239.61345 -643.74585 290.20210 DYNA PROP> 21.91980 -401.89407 247.18416 2.23832 318.81809 DYNA INTERN> 73.92010 115.54761 0.00000 35.65296 38.18625 DYNA EXTERN> -158.42874 -479.56028 0.00000 -269.06375 0.00000 DYNA PRESS> 0.00000 -212.54539 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 -404.51236 246.26250 -650.77486 298.25493 DYNA PROP> 21.38711 -401.98169 253.60206 2.53068 -131.79664 DYNA INTERN> 77.05406 116.64126 0.00000 42.69178 27.78926 DYNA EXTERN> -159.62852 -485.85107 0.00000 -269.47163 0.00000 DYNA PRESS> 0.00000 87.86443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.39638 249.05226 -645.44865 301.63369 AVER PROP> 21.99541 -393.90961 256.51592 2.48678 254.89594 AVER INTERN> 84.56302 107.27620 0.00000 35.94978 35.85096 AVER EXTERN> -159.72019 -477.05371 0.00000 -272.31471 0.00000 AVER PRESS> 0.00000 -169.93063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1340.00000 4.58449 8.59014 9.70213 10.40374 FLUC PROP> 0.75499 4.57825 8.31391 0.48273 217.86347 FLUC INTERN> 6.76011 6.16505 0.00000 4.35461 3.86039 FLUC EXTERN> 6.38546 8.26433 0.00000 2.57317 0.00000 FLUC PRESS> 0.00000 145.24232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.47375770E-02 -1.47375770E-02 E AT STEP 0 : -386.53345 -386.53345 CORR. COEFFICIENT : -0.92925685 -0.92925685 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.51236 246.26250 -650.77486 298.25493 DYNA PROP> 21.38711 -402.42297 253.60206 2.08939 -131.79664 DYNA INTERN> 77.05406 116.64126 0.00000 42.69178 27.78926 DYNA EXTERN> -159.62852 -485.85107 0.00000 -269.47163 0.00000 DYNA PRESS> 0.00000 87.86443 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 -405.36702 256.87244 -662.23946 311.10491 DYNA PROP> 20.06029 -401.88681 263.36199 3.48022 328.65802 DYNA INTERN> 76.45144 98.83970 0.00000 48.03239 35.53462 DYNA EXTERN> -166.89248 -485.04857 0.00000 -269.15656 0.00000 DYNA PRESS> 0.00000 -219.10534 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 -404.20635 245.49086 -649.69721 297.32039 DYNA PROP> 21.91365 -401.93697 253.08520 2.26938 160.91823 DYNA INTERN> 89.53198 104.78237 0.00000 38.10587 38.26128 DYNA EXTERN> -162.99746 -487.84639 0.00000 -269.53486 0.00000 DYNA PRESS> 0.00000 -107.27882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.20635 245.49086 -649.69721 297.32039 DYNA PROP> 21.91365 -399.74738 253.08520 4.45897 160.91823 DYNA INTERN> 89.53198 104.78237 0.00000 38.10587 38.26128 DYNA EXTERN> -162.99746 -487.84639 0.00000 -269.53486 0.00000 DYNA PRESS> 0.00000 -107.27882 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 -404.59359 237.00008 -641.59367 287.03698 DYNA PROP> 20.91084 -401.78949 243.93210 2.80411 -133.50419 DYNA INTERN> 82.29095 98.85636 0.00000 43.73346 36.99054 DYNA EXTERN> -148.77984 -484.33403 0.00000 -270.35113 0.00000 DYNA PRESS> 0.00000 89.00280 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 -404.55293 244.84508 -649.39801 296.53826 DYNA PROP> 21.96526 -402.01602 252.09011 2.53691 494.90156 DYNA INTERN> 86.44853 104.11162 0.00000 36.21194 43.50268 DYNA EXTERN> -158.29968 -488.02460 0.00000 -273.34850 0.00000 DYNA PRESS> 0.00000 -329.93438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.55293 244.84508 -649.39801 296.53826 DYNA PROP> 21.96526 -402.05670 252.09011 2.49623 494.90156 DYNA INTERN> 86.44853 104.11162 0.00000 36.21194 43.50268 DYNA EXTERN> -158.29968 -488.02460 0.00000 -273.34850 0.00000 DYNA PRESS> 0.00000 -329.93438 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 -404.59856 256.98002 -661.57858 311.23520 DYNA PROP> 21.02376 -401.79594 263.88942 2.80263 31.69119 DYNA INTERN> 81.84253 100.06296 0.00000 26.65094 34.66406 DYNA EXTERN> -159.77473 -474.05674 0.00000 -270.96759 0.00000 DYNA PRESS> 0.00000 -21.12746 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 -404.32677 239.32978 -643.65655 289.85854 DYNA PROP> 21.71084 -401.80741 246.59636 2.51936 221.32859 DYNA INTERN> 86.10539 107.51261 0.00000 30.45229 36.29229 DYNA EXTERN> -151.22585 -482.03858 0.00000 -270.75470 0.00000 DYNA PRESS> 0.00000 -147.55239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.32677 239.32978 -643.65655 289.85854 DYNA PROP> 21.71084 -401.72159 246.59636 2.60517 221.32859 DYNA INTERN> 86.10539 107.51261 0.00000 30.45229 36.29229 DYNA EXTERN> -151.22585 -482.03858 0.00000 -270.75470 0.00000 DYNA PRESS> 0.00000 -147.55239 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 -404.97407 249.09923 -654.07330 301.69058 DYNA PROP> 20.99079 -401.89054 255.89757 3.08353 413.24684 DYNA INTERN> 75.28521 104.20320 0.00000 36.40475 35.13142 DYNA EXTERN> -155.13149 -475.56401 0.00000 -274.40238 0.00000 DYNA PRESS> 0.00000 -275.49789 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 -404.56673 258.43357 -663.00030 312.99563 DYNA PROP> 21.48686 -401.92990 265.76314 2.63683 816.79155 DYNA INTERN> 76.70457 110.66553 0.00000 35.73544 31.97936 DYNA EXTERN> -169.86000 -473.99504 0.00000 -274.23017 0.00000 DYNA PRESS> 0.00000 -544.52770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.56673 258.43357 -663.00030 312.99563 DYNA PROP> 21.48686 -402.63519 265.76314 1.93154 816.79155 DYNA INTERN> 76.70457 110.66553 0.00000 35.73544 31.97936 DYNA EXTERN> -169.86000 -473.99504 0.00000 -274.23017 0.00000 DYNA PRESS> 0.00000 -544.52770 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 -404.46191 248.53653 -652.99844 301.00908 DYNA PROP> 21.64056 -401.80910 255.89524 2.65281 552.65128 DYNA INTERN> 78.39412 113.50091 0.00000 31.65529 37.41824 DYNA EXTERN> -171.93646 -469.91566 0.00000 -272.11488 0.00000 DYNA PRESS> 0.00000 -368.43419 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 -403.85335 236.54459 -640.39795 286.48533 DYNA PROP> 22.29362 -401.78301 244.40888 2.07035 -45.15079 DYNA INTERN> 86.39249 115.60430 0.00000 32.34387 37.82894 DYNA EXTERN> -167.95201 -475.82891 0.00000 -268.78663 0.00000 DYNA PRESS> 0.00000 30.10052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.37086 244.90363 -649.27449 296.60917 AVER PROP> 21.52125 -401.91467 252.27109 2.45619 259.10603 AVER INTERN> 82.51587 107.10502 0.00000 36.40786 35.91069 AVER EXTERN> -161.38053 -478.18156 0.00000 -271.65183 0.00000 AVER PRESS> 0.00000 -172.73735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1342.00000 0.45918 8.91305 9.21875 10.79483 FLUC PROP> 0.71756 0.09953 8.62591 0.49469 282.27027 FLUC INTERN> 6.60678 6.93163 0.00000 6.44220 3.84500 FLUC EXTERN> 7.14737 6.18825 0.00000 1.79225 0.00000 FLUC PRESS> 0.00000 188.18018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78004609E-04 1.78004609E-04 E AT STEP 0 : -402.00376 -402.00376 CORR. COEFFICIENT : 0.51626471 0.51626471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.85335 236.54459 -640.39795 286.48533 DYNA PROP> 22.29362 -399.29189 244.40888 4.56147 -45.15079 DYNA INTERN> 86.39249 115.60430 0.00000 32.34387 37.82894 DYNA EXTERN> -167.95201 -475.82891 0.00000 -268.78663 0.00000 DYNA PRESS> 0.00000 30.10052 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 -404.64571 252.08950 -656.73522 305.31218 DYNA PROP> 21.59411 -401.90745 259.31570 2.73827 229.61742 DYNA INTERN> 91.70017 104.38546 0.00000 28.03672 37.79078 DYNA EXTERN> -164.88695 -482.72854 0.00000 -271.03286 0.00000 DYNA PRESS> 0.00000 -153.07828 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 -404.94322 256.23863 -661.18185 310.33729 DYNA PROP> 20.92561 -401.95155 263.30802 2.99167 -6.62053 DYNA INTERN> 76.37872 109.88154 0.00000 36.81331 29.26641 DYNA EXTERN> -150.64543 -491.72447 0.00000 -271.15193 0.00000 DYNA PRESS> 0.00000 4.41368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98804 OLD TEMPERATURE - 310.3373 NEW TEMPERATURE - 302.9564 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6880525 VELOCITY : -1.40699074E-14 -1.17238075E-14 -5.04159339E-03 ANGULAR MOMENTUM : -40.591035 -22.860710 -2.61814792E-10 KINETIC ENERGY : 4.46990653E-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> 671200 1342.40000 -411.08391 250.09794 -661.18185 302.90014 DYNA PROP> 20.92561 -408.72744 257.16512 2.35647 -7.54619 DYNA INTERN> 76.37872 109.88154 0.00000 36.81331 29.26641 DYNA EXTERN> -150.64543 -491.72447 0.00000 -271.15193 0.00000 DYNA PRESS> 0.00000 5.03079 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 -411.89042 262.16534 -674.05575 317.51528 DYNA PROP> 19.95219 -408.25117 268.52230 3.63924 47.56916 DYNA INTERN> 65.53461 109.16791 0.00000 28.66711 32.21632 DYNA EXTERN> -153.38113 -482.53498 0.00000 -273.72559 0.00000 DYNA PRESS> 0.00000 -31.71277 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 -411.01168 237.03575 -648.04744 287.08018 DYNA PROP> 21.43933 -408.35195 244.08460 2.65974 599.20513 DYNA INTERN> 82.59014 108.07301 0.00000 35.82088 33.97587 DYNA EXTERN> -153.92409 -479.79513 0.00000 -274.78812 0.00000 DYNA PRESS> 0.00000 -399.47009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.01168 237.03575 -648.04744 287.08018 DYNA PROP> 21.43933 -408.65488 244.08460 2.35681 599.20513 DYNA INTERN> 82.59014 108.07301 0.00000 35.82088 33.97587 DYNA EXTERN> -153.92409 -479.79513 0.00000 -274.78812 0.00000 DYNA PRESS> 0.00000 -399.47009 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 -410.70585 245.48274 -656.18859 297.31055 DYNA PROP> 21.70134 -408.30205 253.15137 2.40380 269.96306 DYNA INTERN> 80.34571 111.99891 0.00000 34.80780 34.19821 DYNA EXTERN> -158.35439 -484.60029 0.00000 -274.58454 0.00000 DYNA PRESS> 0.00000 -179.97537 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 -410.87423 242.05190 -652.92613 293.15537 DYNA PROP> 21.84535 -408.28055 249.35990 2.59369 7.12747 DYNA INTERN> 89.00526 103.80866 0.00000 37.22300 33.99850 DYNA EXTERN> -161.91882 -481.74966 0.00000 -273.29307 0.00000 DYNA PRESS> 0.00000 -4.75164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.87423 242.05190 -652.92613 293.15537 DYNA PROP> 21.84535 -406.92724 249.35990 3.94699 7.12747 DYNA INTERN> 89.00526 103.80866 0.00000 37.22300 33.99850 DYNA EXTERN> -161.91882 -481.74966 0.00000 -273.29307 0.00000 DYNA PRESS> 0.00000 -4.75164 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 -411.85525 247.62738 -659.48263 299.90798 DYNA PROP> 20.35114 -408.28897 254.00547 3.56628 251.17691 DYNA INTERN> 71.90009 115.47809 0.00000 36.97503 28.61824 DYNA EXTERN> -169.51727 -468.87089 0.00000 -274.06592 0.00000 DYNA PRESS> 0.00000 -167.45127 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 -410.66660 238.82827 -649.49487 289.25115 DYNA PROP> 21.68644 -408.29551 246.08677 2.37109 139.93179 DYNA INTERN> 77.02903 109.91853 0.00000 32.27656 45.63064 DYNA EXTERN> -156.39318 -484.06748 0.00000 -273.88897 0.00000 DYNA PRESS> 0.00000 -93.28786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03485 OLD TEMPERATURE - 289.2512 NEW TEMPERATURE - 309.7613 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6797318 VELOCITY : -9.84841751E-15 -1.79060415E-15 7.88905615E-04 ANGULAR MOMENTUM : 21.501949 -81.707203 6.28719605E-11 KINETIC ENERGY : 1.09449279E-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> 671800 1343.60000 -393.73969 255.75518 -649.49487 309.75177 DYNA PROP> 21.68644 -391.31937 263.01900 2.42032 142.36625 DYNA INTERN> 77.02903 109.91853 0.00000 32.27656 45.63064 DYNA EXTERN> -156.39318 -484.06748 0.00000 -273.88897 0.00000 DYNA PRESS> 0.00000 -94.91084 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 -393.87795 252.55297 -646.43092 305.87349 DYNA PROP> 21.20834 -391.11197 259.82945 2.76599 144.76118 DYNA INTERN> 84.57867 113.33683 0.00000 35.98093 31.89482 DYNA EXTERN> -161.56960 -472.41193 0.00000 -278.24064 0.00000 DYNA PRESS> 0.00000 -96.50745 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 -393.54245 253.64890 -647.19135 307.20080 DYNA PROP> 21.53423 -390.95950 261.19583 2.58294 290.20708 DYNA INTERN> 78.58716 116.86913 0.00000 25.71814 44.92896 DYNA EXTERN> -163.44080 -475.48816 0.00000 -274.36578 0.00000 DYNA PRESS> 0.00000 -193.47139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.06033 244.23576 -650.29609 295.80030 AVER PROP> 21.55616 -403.58538 251.65983 2.47495 250.94700 AVER INTERN> 82.83692 109.43670 0.00000 34.22360 35.92721 AVER EXTERN> -159.08323 -479.73281 0.00000 -273.90449 0.00000 AVER PRESS> 0.00000 -167.29800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1344.00000 6.74725 9.13503 8.77149 11.06368 FLUC PROP> 0.58528 6.75019 8.96295 0.39172 263.30510 FLUC INTERN> 6.02969 6.66318 0.00000 4.30154 4.17344 FLUC EXTERN> 7.18691 6.93850 0.00000 1.75461 0.00000 FLUC PRESS> 0.00000 175.53673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05284935E-02 1.05284935E-02 E AT STEP 0 : -408.85489 -408.85489 CORR. COEFFICIENT : 0.45025599 0.45025599 VELOCITIES HAVE BEEN SCALED - 0.99096 OLD TEMPERATURE - 307.2008 NEW TEMPERATURE - 301.6722 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6795950 VELOCITY : -5.78197904E-15 9.70068935E-15 -9.55072969E-06 ANGULAR MOMENTUM : 15.584221 0.21189091 3.59964432E-12 KINETIC ENERGY : 1.60411654E-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> 672000 1344.00000 -398.10749 249.08386 -647.19135 301.67197 DYNA PROP> 21.53423 -395.59040 256.62880 2.51709 289.46521 DYNA INTERN> 78.58716 116.86913 0.00000 25.71814 44.92896 DYNA EXTERN> -163.44080 -475.48816 0.00000 -274.36578 0.00000 DYNA PRESS> 0.00000 -192.97680 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 -398.00339 248.88352 -646.88691 301.42933 DYNA PROP> 21.87985 -395.66799 256.52135 2.33540 494.61715 DYNA INTERN> 81.68414 116.71062 0.00000 35.21866 36.03206 DYNA EXTERN> -171.76787 -468.88851 0.00000 -275.87601 0.00000 DYNA PRESS> 0.00000 -329.74477 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 -398.94751 258.77152 -657.71903 313.40494 DYNA PROP> 20.73955 -395.35690 265.61476 3.59061 46.51527 DYNA INTERN> 77.09944 103.50054 0.00000 38.02402 38.75072 DYNA EXTERN> -163.38485 -477.25602 0.00000 -274.45288 0.00000 DYNA PRESS> 0.00000 -31.01018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99147 OLD TEMPERATURE - 313.4049 NEW TEMPERATURE - 308.0795 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6805850 VELOCITY : -3.97256165E-15 -6.43311930E-16 -5.40574779E-04 ANGULAR MOMENTUM : 11.694058 11.735928 1.37206225E-10 KINETIC ENERGY : 5.13894971E-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> 672200 1344.40000 -403.34531 254.37372 -657.71903 308.07865 DYNA PROP> 20.73955 -401.05599 261.21575 2.28932 45.93905 DYNA INTERN> 77.09944 103.50054 0.00000 38.02402 38.75072 DYNA EXTERN> -163.38485 -477.25602 0.00000 -274.45288 0.00000 DYNA PRESS> 0.00000 -30.62603 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 -402.77270 244.22953 -647.00223 295.79276 DYNA PROP> 22.55035 -399.95137 251.91213 2.82133 317.01284 DYNA INTERN> 86.06552 109.21077 0.00000 40.69636 32.80696 DYNA EXTERN> -160.21045 -484.95821 0.00000 -270.61317 0.00000 DYNA PRESS> 0.00000 -211.34189 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 -402.97720 256.56154 -659.53874 310.72837 DYNA PROP> 21.82249 -399.91602 264.17363 3.06118 101.38060 DYNA INTERN> 85.86513 113.35774 0.00000 29.31173 34.93256 DYNA EXTERN> -159.34419 -493.10459 0.00000 -270.55712 0.00000 DYNA PRESS> 0.00000 -67.58706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97720 256.56154 -659.53874 310.72837 DYNA PROP> 21.82249 -400.24628 264.17363 2.73092 101.38060 DYNA INTERN> 85.86513 113.35774 0.00000 29.31173 34.93256 DYNA EXTERN> -159.34419 -493.10459 0.00000 -270.55712 0.00000 DYNA PRESS> 0.00000 -67.58706 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 -402.01124 230.22126 -632.23250 278.82698 DYNA PROP> 22.40771 -400.01333 238.59383 1.99791 -548.41894 DYNA INTERN> 75.47252 125.28511 0.00000 31.08786 50.76288 DYNA EXTERN> -162.31832 -484.67077 0.00000 -267.85179 0.00000 DYNA PRESS> 0.00000 365.61262 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 -402.76866 257.48708 -660.25575 311.84932 DYNA PROP> 21.04876 -400.08041 265.05413 2.68826 584.96961 DYNA INTERN> 79.62234 115.64413 0.00000 34.18141 31.51114 DYNA EXTERN> -159.28037 -494.10434 0.00000 -267.83006 0.00000 DYNA PRESS> 0.00000 -389.97974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.76866 257.48708 -660.25575 311.84932 DYNA PROP> 21.04876 -401.51013 265.05413 1.25853 584.96961 DYNA INTERN> 79.62234 115.64413 0.00000 34.18141 31.51114 DYNA EXTERN> -159.28037 -494.10434 0.00000 -267.83006 0.00000 DYNA PRESS> 0.00000 -389.97974 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 -402.13575 246.66810 -648.80385 298.74617 DYNA PROP> 22.25180 -400.00776 254.80548 2.12799 152.63162 DYNA INTERN> 86.20248 102.70924 0.00000 24.71051 35.86217 DYNA EXTERN> -151.60324 -479.30004 0.00000 -267.38497 0.00000 DYNA PRESS> 0.00000 -101.75441 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 -403.02310 248.46081 -651.48391 300.91737 DYNA PROP> 20.56089 -399.88835 255.45754 3.13476 43.71986 DYNA INTERN> 79.61140 107.83956 0.00000 38.58662 36.01099 DYNA EXTERN> -154.67992 -490.82745 0.00000 -268.02512 0.00000 DYNA PRESS> 0.00000 -29.14657 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.02310 248.46081 -651.48391 300.91737 DYNA PROP> 20.56089 -400.75145 255.45754 2.27165 43.71986 DYNA INTERN> 79.61140 107.83956 0.00000 38.58662 36.01099 DYNA EXTERN> -154.67992 -490.82745 0.00000 -268.02512 0.00000 DYNA PRESS> 0.00000 -29.14657 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 -402.65961 257.48617 -660.14579 311.84822 DYNA PROP> 21.88106 -400.03457 264.82342 2.62504 471.11092 DYNA INTERN> 86.44114 99.87724 0.00000 26.37994 40.21843 DYNA EXTERN> -167.81910 -476.33415 0.00000 -268.90929 0.00000 DYNA PRESS> 0.00000 -314.07395 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 -403.00723 246.79444 -649.80167 298.89919 DYNA PROP> 20.99902 -399.98879 253.69751 3.01844 -7.53535 DYNA INTERN> 73.37299 115.63084 0.00000 35.80257 29.86705 DYNA EXTERN> -162.37953 -473.76408 0.00000 -268.33151 0.00000 DYNA PRESS> 0.00000 5.02356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.66370 246.45172 -648.11542 298.48411 AVER PROP> 21.85513 -399.10588 254.12651 2.55782 255.58224 AVER INTERN> 84.66329 110.08533 0.00000 34.70991 35.68111 AVER EXTERN> -160.74566 -482.32099 0.00000 -270.18842 0.00000 AVER PRESS> 0.00000 -170.38816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1346.00000 1.82629 8.42914 8.54097 10.20875 FLUC PROP> 0.64909 1.76039 8.17882 0.44287 293.18904 FLUC INTERN> 6.56864 6.96847 0.00000 4.63601 4.69345 FLUC EXTERN> 6.46674 7.05403 0.00000 2.79765 0.00000 FLUC PRESS> 0.00000 195.45936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.25425067E-03 -4.25425067E-03 E AT STEP 0 : -396.97663 -396.97663 CORR. COEFFICIENT : -0.69762644 -0.69762644 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00723 246.79444 -649.80167 298.89919 DYNA PROP> 20.99902 -401.27920 253.69751 1.72803 -7.53535 DYNA INTERN> 73.37299 115.63084 0.00000 35.80257 29.86705 DYNA EXTERN> -162.37953 -473.76408 0.00000 -268.33151 0.00000 DYNA PRESS> 0.00000 5.02356 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 -402.34013 268.81452 -671.15465 325.56828 DYNA PROP> 21.57793 -399.88390 276.35859 2.45623 291.18940 DYNA INTERN> 84.81620 105.95076 0.00000 26.06932 34.21844 DYNA EXTERN> -172.49192 -481.82814 0.00000 -267.88930 0.00000 DYNA PRESS> 0.00000 -194.12627 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 -403.22311 254.19209 -657.41521 307.85868 DYNA PROP> 21.27839 -400.04300 260.94433 3.18011 460.08795 DYNA INTERN> 86.54127 101.04494 0.00000 30.81806 38.12188 DYNA EXTERN> -159.80241 -480.44677 0.00000 -273.69218 0.00000 DYNA PRESS> 0.00000 -306.72530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.22311 254.19209 -657.41521 307.85868 DYNA PROP> 21.27839 -400.70817 260.94433 2.51494 460.08795 DYNA INTERN> 86.54127 101.04494 0.00000 30.81806 38.12188 DYNA EXTERN> -159.80241 -480.44677 0.00000 -273.69218 0.00000 DYNA PRESS> 0.00000 -306.72530 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 -401.89953 243.80749 -645.70702 295.28161 DYNA PROP> 22.43150 -400.00677 251.61015 1.89276 224.83386 DYNA INTERN> 87.26814 106.32996 0.00000 30.71681 42.67549 DYNA EXTERN> -154.17929 -488.22917 0.00000 -270.28896 0.00000 DYNA PRESS> 0.00000 -149.88924 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 -402.13500 239.79025 -641.92525 290.41622 DYNA PROP> 22.14968 -400.03047 247.26527 2.10453 -278.96944 DYNA INTERN> 84.79259 113.59477 0.00000 31.81931 33.01604 DYNA EXTERN> -160.72272 -474.27999 0.00000 -270.14525 0.00000 DYNA PRESS> 0.00000 185.97963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98600 OLD TEMPERATURE - 290.4162 NEW TEMPERATURE - 282.3387 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.3807658 VELOCITY : -1.30359366E-14 -8.68161760E-15 1.02428404E-02 ANGULAR MOMENTUM : -370.32091 0.99117840 -1.57658734E-10 KINETIC ENERGY : 0.18450308 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.11955 232.80569 -641.92525 281.95705 DYNA PROP> 22.14968 -406.63146 240.27851 2.48809 -279.97443 DYNA INTERN> 84.79259 113.59477 0.00000 31.81931 33.01604 DYNA EXTERN> -160.72272 -474.27999 0.00000 -270.14525 0.00000 DYNA PRESS> 0.00000 186.64962 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 -409.52248 251.46258 -660.98507 304.55289 DYNA PROP> 21.49839 -407.18538 258.45428 2.33710 488.50856 DYNA INTERN> 85.63269 103.79139 0.00000 36.51420 35.85014 DYNA EXTERN> -163.89920 -486.07531 0.00000 -272.79897 0.00000 DYNA PRESS> 0.00000 -325.67238 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 -410.37819 265.15507 -675.53326 321.13623 DYNA PROP> 20.28244 -406.99560 271.39284 3.38259 288.45944 DYNA INTERN> 69.90259 99.74857 0.00000 35.91564 45.30626 DYNA EXTERN> -165.93850 -492.74065 0.00000 -267.72718 0.00000 DYNA PRESS> 0.00000 -192.30629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37819 265.15507 -675.53326 321.13623 DYNA PROP> 20.28244 -407.54896 271.39284 2.82923 288.45944 DYNA INTERN> 69.90259 99.74857 0.00000 35.91564 45.30626 DYNA EXTERN> -165.93850 -492.74065 0.00000 -267.72718 0.00000 DYNA PRESS> 0.00000 -192.30629 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 -409.54431 242.70617 -652.25048 293.94777 DYNA PROP> 20.98191 -406.81118 249.52740 2.73313 679.96960 DYNA INTERN> 89.62238 99.60772 0.00000 30.52936 38.45445 DYNA EXTERN> -160.19615 -480.15170 0.00000 -270.11654 0.00000 DYNA PRESS> 0.00000 -453.31307 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 -409.79024 256.21930 -666.00954 310.31388 DYNA PROP> 20.01042 -406.77853 262.59557 3.01170 413.42795 DYNA INTERN> 73.67201 115.93771 0.00000 36.17892 36.61120 DYNA EXTERN> -166.75672 -492.45289 0.00000 -269.19977 0.00000 DYNA PRESS> 0.00000 -275.61863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.79024 256.21930 -666.00954 310.31388 DYNA PROP> 20.01042 -407.64961 262.59557 2.14062 413.42795 DYNA INTERN> 73.67201 115.93771 0.00000 36.17892 36.61120 DYNA EXTERN> -166.75672 -492.45289 0.00000 -269.19977 0.00000 DYNA PRESS> 0.00000 -275.61863 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 -409.45219 245.34483 -654.79702 297.14352 DYNA PROP> 21.01910 -406.85363 252.10749 2.59856 517.95669 DYNA INTERN> 81.11071 115.58958 0.00000 33.08249 34.80625 DYNA EXTERN> -163.98664 -485.16884 0.00000 -270.23057 0.00000 DYNA PRESS> 0.00000 -345.30446 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 -409.90648 247.26693 -657.17342 299.47143 DYNA PROP> 20.38022 -406.89254 253.70517 3.01394 -88.43064 DYNA INTERN> 76.68471 105.02183 0.00000 35.49962 31.01916 DYNA EXTERN> -156.27396 -481.03380 0.00000 -268.09097 0.00000 DYNA PRESS> 0.00000 58.95376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.57756 246.43638 -653.01394 298.46553 AVER PROP> 21.50282 -404.17554 253.64231 2.40201 249.18737 AVER INTERN> 81.98185 109.60494 0.00000 32.01044 37.35370 AVER EXTERN> -160.77871 -483.13032 0.00000 -270.05585 0.00000 AVER PRESS> 0.00000 -166.12491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1348.00000 3.41548 8.65672 8.45368 10.48438 FLUC PROP> 0.68808 3.43555 8.47265 0.43408 235.56562 FLUC INTERN> 6.16660 6.24861 0.00000 3.82940 3.97226 FLUC EXTERN> 5.93722 5.79383 0.00000 1.87691 0.00000 FLUC PRESS> 0.00000 157.04374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.98312724E-03 -9.98312724E-03 E AT STEP 0 : -399.17899 -399.17899 CORR. COEFFICIENT : -0.83884141 -0.83884141 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90648 247.26693 -657.17342 299.47143 DYNA PROP> 20.38022 -408.60271 253.70517 1.30377 -88.43064 DYNA INTERN> 76.68471 105.02183 0.00000 35.49962 31.01916 DYNA EXTERN> -156.27396 -481.03380 0.00000 -268.09097 0.00000 DYNA PRESS> 0.00000 58.95376 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 -408.83048 230.82924 -639.65973 279.56332 DYNA PROP> 22.78972 -407.20267 238.80318 1.62781 54.22689 DYNA INTERN> 83.16762 115.90150 0.00000 34.39319 34.40772 DYNA EXTERN> -160.06585 -474.68584 0.00000 -272.77807 0.00000 DYNA PRESS> 0.00000 -36.15126 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 -410.45219 250.71911 -661.17131 303.65246 DYNA PROP> 20.58372 -407.20849 257.18912 3.24370 363.69008 DYNA INTERN> 77.08872 116.27157 0.00000 30.90433 40.77666 DYNA EXTERN> -165.27244 -485.96242 0.00000 -274.97773 0.00000 DYNA PRESS> 0.00000 -242.46005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45219 250.71911 -661.17131 303.65246 DYNA PROP> 20.58372 -408.77859 257.18912 1.67360 363.69008 DYNA INTERN> 77.08872 116.27157 0.00000 30.90433 40.77666 DYNA EXTERN> -165.27244 -485.96242 0.00000 -274.97773 0.00000 DYNA PRESS> 0.00000 -242.46005 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 -409.21733 235.26122 -644.47855 284.93100 DYNA PROP> 21.99346 -407.30111 242.81311 1.91623 226.53988 DYNA INTERN> 92.70631 112.36978 0.00000 32.92916 33.38605 DYNA EXTERN> -158.40034 -482.02066 0.00000 -275.44885 0.00000 DYNA PRESS> 0.00000 -151.02659 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 -410.28728 259.50634 -669.79362 314.29491 DYNA PROP> 19.77329 -406.94795 265.84696 3.33933 647.28138 DYNA INTERN> 70.20047 96.80739 0.00000 38.66442 35.09262 DYNA EXTERN> -158.90271 -481.27545 0.00000 -270.38036 0.00000 DYNA PRESS> 0.00000 -431.52092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.28728 259.50634 -669.79362 314.29491 DYNA PROP> 19.77329 -406.04460 265.84696 4.24268 647.28138 DYNA INTERN> 70.20047 96.80739 0.00000 38.66442 35.09262 DYNA EXTERN> -158.90271 -481.27545 0.00000 -270.38036 0.00000 DYNA PRESS> 0.00000 -431.52092 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 -409.09972 242.02530 -651.12501 293.12315 DYNA PROP> 21.76736 -407.04800 249.55385 2.05172 439.92861 DYNA INTERN> 78.67906 114.70174 0.00000 28.24677 45.45139 DYNA EXTERN> -166.48562 -482.01437 0.00000 -269.70397 0.00000 DYNA PRESS> 0.00000 -293.28574 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 -410.11529 241.10158 -651.21687 292.00442 DYNA PROP> 19.93772 -406.90342 247.51014 3.21187 698.94789 DYNA INTERN> 86.32196 101.55570 0.00000 26.18598 35.84413 DYNA EXTERN> -157.87841 -475.20775 0.00000 -268.03848 0.00000 DYNA PRESS> 0.00000 -465.96526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.11529 241.10158 -651.21687 292.00442 DYNA PROP> 19.93772 -407.04588 247.51014 3.06941 698.94789 DYNA INTERN> 86.32196 101.55570 0.00000 26.18598 35.84413 DYNA EXTERN> -157.87841 -475.20775 0.00000 -268.03848 0.00000 DYNA PRESS> 0.00000 -465.96526 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 -409.11984 248.36396 -657.48381 300.80008 DYNA PROP> 21.94247 -406.89605 255.61927 2.22379 -59.20535 DYNA INTERN> 84.58837 99.46640 0.00000 26.55298 32.88648 DYNA EXTERN> -150.30497 -482.92203 0.00000 -267.75103 0.00000 DYNA PRESS> 0.00000 39.47023 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 -409.68840 249.18002 -658.86842 301.78842 DYNA PROP> 20.62726 -406.79277 255.73917 2.89563 -225.20919 DYNA INTERN> 77.11042 106.32387 0.00000 35.81203 34.95691 DYNA EXTERN> -167.64629 -480.55197 0.00000 -264.87339 0.00000 DYNA PRESS> 0.00000 150.13946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.68840 249.18002 -658.86842 301.78842 DYNA PROP> 20.62726 -405.27329 255.73917 4.41511 -225.20919 DYNA INTERN> 77.11042 106.32387 0.00000 35.81203 34.95691 DYNA EXTERN> -167.64629 -480.55197 0.00000 -264.87339 0.00000 DYNA PRESS> 0.00000 150.13946 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 -408.73147 242.13555 -650.86702 293.25668 DYNA PROP> 22.34346 -406.86490 249.83964 1.86658 131.76550 DYNA INTERN> 88.93427 110.13624 0.00000 31.23377 32.41500 DYNA EXTERN> -156.42443 -490.98951 0.00000 -266.17237 0.00000 DYNA PRESS> 0.00000 -87.84366 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 -408.83237 238.45179 -647.28416 288.79519 DYNA PROP> 21.78428 -406.79476 245.88594 2.03760 577.25611 DYNA INTERN> 86.79388 111.25024 0.00000 33.70442 34.35265 DYNA EXTERN> -168.37932 -475.73838 0.00000 -269.26766 0.00000 DYNA PRESS> 0.00000 -384.83740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.40600 241.73088 -651.13688 292.76658 AVER PROP> 21.49586 -407.01172 248.91469 2.39428 249.01648 AVER INTERN> 82.89451 109.03008 0.00000 31.84758 34.98901 AVER EXTERN> -159.38311 -480.83375 0.00000 -269.68120 0.00000 AVER PRESS> 0.00000 -166.01099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1350.00000 0.48318 8.26549 8.56571 10.01055 FLUC PROP> 0.76817 0.16578 7.97351 0.49734 268.81964 FLUC INTERN> 6.53846 6.87492 0.00000 3.95178 3.89822 FLUC EXTERN> 6.65032 5.57585 0.00000 3.04482 0.00000 FLUC PRESS> 0.00000 179.21309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.08451695E-04 4.08451695E-04 E AT STEP 0 : -407.21615 -407.21615 CORR. COEFFICIENT : 0.71124702 0.71124702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.83237 238.45179 -647.28416 288.79519 DYNA PROP> 21.78428 -406.09208 245.88594 2.74029 577.25611 DYNA INTERN> 86.79388 111.25024 0.00000 33.70442 34.35265 DYNA EXTERN> -168.37932 -475.73838 0.00000 -269.26766 0.00000 DYNA PRESS> 0.00000 -384.83740 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 -408.96663 245.21714 -654.18377 296.98888 DYNA PROP> 21.99740 -406.88104 252.51166 2.08559 105.27037 DYNA INTERN> 85.74096 104.43593 0.00000 24.90733 30.78209 DYNA EXTERN> -148.97957 -482.74816 0.00000 -268.32235 0.00000 DYNA PRESS> 0.00000 -70.18025 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 -409.15840 248.94191 -658.10031 301.50004 DYNA PROP> 21.51585 -406.86878 256.00424 2.28962 133.68744 DYNA INTERN> 80.12665 107.14024 0.00000 30.66521 33.64337 DYNA EXTERN> -160.42077 -479.23259 0.00000 -270.02242 0.00000 DYNA PRESS> 0.00000 -89.12496 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> 675200 1350.40000 -409.15840 248.94191 -658.10031 301.50004 DYNA PROP> 21.51585 -408.29949 256.00424 0.85891 133.68744 DYNA INTERN> 80.12665 107.14024 0.00000 30.66521 33.64337 DYNA EXTERN> -160.42077 -479.23259 0.00000 -270.02242 0.00000 DYNA PRESS> 0.00000 -89.12496 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 -409.81249 261.42980 -671.24228 316.62445 DYNA PROP> 20.15194 -406.80383 267.95767 3.00865 259.18087 DYNA INTERN> 73.42307 95.54159 0.00000 36.82507 31.59994 DYNA EXTERN> -156.08091 -480.24891 0.00000 -272.30214 0.00000 DYNA PRESS> 0.00000 -172.78724 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 -409.43698 247.74625 -657.18324 300.05195 DYNA PROP> 20.61617 -406.87089 254.40257 2.56610 -112.07815 DYNA INTERN> 72.34547 97.02602 0.00000 35.32454 39.45944 DYNA EXTERN> -148.88004 -480.54814 0.00000 -271.91052 0.00000 DYNA PRESS> 0.00000 74.71876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.43698 247.74625 -657.18324 300.05195 DYNA PROP> 20.61617 -408.62756 254.40257 0.80943 -112.07815 DYNA INTERN> 72.34547 97.02602 0.00000 35.32454 39.45944 DYNA EXTERN> -148.88004 -480.54814 0.00000 -271.91052 0.00000 DYNA PRESS> 0.00000 74.71876 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 -408.65908 240.37425 -649.03334 291.12353 DYNA PROP> 22.16553 -406.95929 247.98465 1.69979 468.07773 DYNA INTERN> 93.45908 102.82571 0.00000 38.14663 29.31234 DYNA EXTERN> -166.57191 -473.02016 0.00000 -273.18503 0.00000 DYNA PRESS> 0.00000 -312.05182 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 -408.52951 238.98462 -647.51413 289.44051 DYNA PROP> 21.55932 -406.81043 246.39709 1.71908 -141.36583 DYNA INTERN> 88.31100 103.95246 0.00000 35.09338 37.72746 DYNA EXTERN> -165.88749 -474.95004 0.00000 -271.76090 0.00000 DYNA PRESS> 0.00000 94.24389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.52951 238.98462 -647.51413 289.44051 DYNA PROP> 21.55932 -404.80965 246.39709 3.71986 -141.36583 DYNA INTERN> 88.31100 103.95246 0.00000 35.09338 37.72746 DYNA EXTERN> -165.88749 -474.95004 0.00000 -271.76090 0.00000 DYNA PRESS> 0.00000 94.24389 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 -409.40330 246.94251 -656.34581 299.07852 DYNA PROP> 20.37819 -406.87673 253.42532 2.52658 1.10835 DYNA INTERN> 74.50363 104.92607 0.00000 32.19687 34.47403 DYNA EXTERN> -149.75867 -477.78797 0.00000 -274.89977 0.00000 DYNA PRESS> 0.00000 -0.73890 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 -408.58439 241.90699 -650.49138 292.97987 DYNA PROP> 22.05356 -406.90469 249.48886 1.67970 -112.77756 DYNA INTERN> 89.65541 109.46268 0.00000 32.82774 23.43314 DYNA EXTERN> -155.01135 -478.08710 0.00000 -272.77190 0.00000 DYNA PRESS> 0.00000 75.18504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58439 241.90699 -650.49138 292.97987 DYNA PROP> 22.05356 -405.72874 249.48886 2.85565 -112.77756 DYNA INTERN> 89.65541 109.46268 0.00000 32.82774 23.43314 DYNA EXTERN> -155.01135 -478.08710 0.00000 -272.77190 0.00000 DYNA PRESS> 0.00000 75.18504 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 -409.56112 249.88174 -659.44286 302.63829 DYNA PROP> 21.22096 -407.11656 256.79602 2.44456 178.61856 DYNA INTERN> 83.90944 105.46763 0.00000 35.34367 30.06331 DYNA EXTERN> -153.23728 -491.45633 0.00000 -269.53329 0.00000 DYNA PRESS> 0.00000 -119.07904 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 -409.31243 249.70053 -659.01296 302.41883 DYNA PROP> 21.38521 -407.11783 256.75250 2.19460 417.82495 DYNA INTERN> 88.29562 98.74818 0.00000 36.34488 27.72209 DYNA EXTERN> -150.83904 -485.86442 0.00000 -273.42028 0.00000 DYNA PRESS> 0.00000 -278.54997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.24300 243.12914 -652.37214 294.46005 AVER PROP> 21.21563 -406.91469 250.11361 2.32831 262.35450 AVER INTERN> 80.44084 108.16105 0.00000 33.51512 34.15442 AVER EXTERN> -156.34555 -480.12140 0.00000 -272.17663 0.00000 AVER PRESS> 0.00000 -174.90300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1352.00000 0.36438 7.83885 8.06555 9.49383 FLUC PROP> 0.58031 0.10219 7.61920 0.38550 259.93672 FLUC INTERN> 5.79794 6.72950 0.00000 4.23055 4.03648 FLUC EXTERN> 6.41010 5.56928 0.00000 1.85871 0.00000 FLUC PRESS> 0.00000 173.29115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.52478245E-04 -2.52478245E-04 E AT STEP 0 : -406.78832 -406.78832 CORR. COEFFICIENT : -0.71323471 -0.71323471 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31243 249.70053 -659.01296 302.41883 DYNA PROP> 21.38521 -407.09033 256.75250 2.22210 417.82495 DYNA INTERN> 88.29562 98.74818 0.00000 36.34488 27.72209 DYNA EXTERN> -150.83904 -485.86442 0.00000 -273.42028 0.00000 DYNA PRESS> 0.00000 -278.54997 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 -409.30725 241.35194 -650.65918 292.30763 DYNA PROP> 21.59742 -407.18113 248.62235 2.12612 313.92051 DYNA INTERN> 84.38821 101.52670 0.00000 42.65311 34.66592 DYNA EXTERN> -150.23696 -491.49423 0.00000 -272.16194 0.00000 DYNA PRESS> 0.00000 -209.28034 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 -409.66109 254.08471 -663.74580 307.72863 DYNA PROP> 20.58667 -407.05272 260.74936 2.60837 339.25681 DYNA INTERN> 69.81950 111.90783 0.00000 42.15913 33.49694 DYNA EXTERN> -158.38515 -488.68522 0.00000 -274.05883 0.00000 DYNA PRESS> 0.00000 -226.17121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66109 254.08471 -663.74580 307.72863 DYNA PROP> 20.58667 -408.92170 260.74936 0.73939 339.25681 DYNA INTERN> 69.81950 111.90783 0.00000 42.15913 33.49694 DYNA EXTERN> -158.38515 -488.68522 0.00000 -274.05883 0.00000 DYNA PRESS> 0.00000 -226.17121 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 -409.16340 246.45800 -655.62140 298.49171 DYNA PROP> 21.84075 -406.95683 253.44330 2.20657 330.33291 DYNA INTERN> 78.38678 105.40563 0.00000 40.29393 28.76082 DYNA EXTERN> -151.16891 -486.09188 0.00000 -271.20776 0.00000 DYNA PRESS> 0.00000 -220.22194 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 -409.35837 246.11008 -655.46844 298.07034 DYNA PROP> 21.15379 -406.86784 253.07691 2.49053 -57.31967 DYNA INTERN> 79.22336 103.50531 0.00000 30.69970 34.37323 DYNA EXTERN> -152.15834 -479.76784 0.00000 -271.34387 0.00000 DYNA PRESS> 0.00000 38.21312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.35837 246.11008 -655.46844 298.07034 DYNA PROP> 21.15379 -405.65734 253.07691 3.70103 -57.31967 DYNA INTERN> 79.22336 103.50531 0.00000 30.69970 34.37323 DYNA EXTERN> -152.15834 -479.76784 0.00000 -271.34387 0.00000 DYNA PRESS> 0.00000 38.21312 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 -409.14442 239.10901 -648.25343 289.59116 DYNA PROP> 21.03203 -406.93050 246.18561 2.21392 303.72990 DYNA INTERN> 77.16760 113.87761 0.00000 44.89207 34.01975 DYNA EXTERN> -160.42168 -486.92746 0.00000 -270.86132 0.00000 DYNA PRESS> 0.00000 -202.48660 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 -409.46736 244.71384 -654.18120 296.37932 DYNA PROP> 20.17145 -406.78545 251.02829 2.68191 263.47076 DYNA INTERN> 73.97346 114.66796 0.00000 37.30979 30.02187 DYNA EXTERN> -162.70443 -472.11040 0.00000 -275.33946 0.00000 DYNA PRESS> 0.00000 -175.64717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.46736 244.71384 -654.18120 296.37932 DYNA PROP> 20.17145 -407.22251 251.02829 2.24485 263.47076 DYNA INTERN> 73.97346 114.66796 0.00000 37.30979 30.02187 DYNA EXTERN> -162.70443 -472.11040 0.00000 -275.33946 0.00000 DYNA PRESS> 0.00000 -175.64717 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 -409.23734 241.06456 -650.30190 291.95958 DYNA PROP> 20.16263 -406.80583 247.58281 2.43152 166.05672 DYNA INTERN> 72.50012 108.81793 0.00000 47.09851 26.86111 DYNA EXTERN> -161.55863 -473.66563 0.00000 -270.35530 0.00000 DYNA PRESS> 0.00000 -110.70448 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 -409.07252 236.80677 -645.87929 286.80286 DYNA PROP> 19.88311 -406.82586 243.35149 2.24666 562.12116 DYNA INTERN> 77.66084 114.75204 0.00000 42.58328 31.56016 DYNA EXTERN> -168.07329 -474.16524 0.00000 -270.19708 0.00000 DYNA PRESS> 0.00000 -374.74744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07252 236.80677 -645.87929 286.80286 DYNA PROP> 19.88311 -408.61396 243.35149 0.45856 562.12116 DYNA INTERN> 77.66084 114.75204 0.00000 42.58328 31.56016 DYNA EXTERN> -168.07329 -474.16524 0.00000 -270.19708 0.00000 DYNA PRESS> 0.00000 -374.74744 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 -409.02438 236.95514 -645.97952 286.98255 DYNA PROP> 20.84531 -406.80464 243.68759 2.21974 80.71257 DYNA INTERN> 76.80013 103.17729 0.00000 38.05441 31.81138 DYNA EXTERN> -152.82995 -471.53980 0.00000 -271.45296 0.00000 DYNA PRESS> 0.00000 -53.80838 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 -408.34205 237.85752 -646.19957 288.07545 DYNA PROP> 21.19951 -406.73085 245.01138 1.61120 266.30924 DYNA INTERN> 80.69530 114.24546 0.00000 34.60031 32.68068 DYNA EXTERN> -163.43926 -475.13007 0.00000 -269.85199 0.00000 DYNA PRESS> 0.00000 -177.53949 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.19094 243.06664 -652.25759 294.38435 AVER PROP> 20.98258 -406.90980 249.91056 2.28115 244.28009 AVER INTERN> 78.59873 107.70424 0.00000 37.68380 32.38418 AVER EXTERN> -157.21761 -479.32554 0.00000 -272.08539 0.00000 AVER PRESS> 0.00000 -162.85339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1354.00000 0.38370 7.85125 8.04349 9.50885 FLUC PROP> 0.67802 0.12817 7.64365 0.38120 249.39243 FLUC INTERN> 5.87402 6.86422 0.00000 4.91422 3.68920 FLUC EXTERN> 6.95932 7.96655 0.00000 1.73428 0.00000 FLUC PRESS> 0.00000 166.26162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74215759E-04 3.74215759E-04 E AT STEP 0 : -407.09709 -407.09709 CORR. COEFFICIENT : 0.84283316 0.84283316 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.34205 237.85752 -646.19957 288.07545 DYNA PROP> 21.19951 -405.49479 245.01138 2.84726 266.30924 DYNA INTERN> 80.69530 114.24546 0.00000 34.60031 32.68068 DYNA EXTERN> -163.43926 -475.13007 0.00000 -269.85199 0.00000 DYNA PRESS> 0.00000 -177.53949 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 -409.46784 258.96076 -668.42860 313.63414 DYNA PROP> 19.75248 -406.71948 265.19975 2.74836 72.31237 DYNA INTERN> 66.26799 100.58640 0.00000 33.65253 24.63577 DYNA EXTERN> -150.07829 -472.97030 0.00000 -270.52270 0.00000 DYNA PRESS> 0.00000 -48.20825 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 -408.99040 239.53113 -648.52153 290.10240 DYNA PROP> 20.39462 -406.95711 246.27582 2.03330 -10.00810 DYNA INTERN> 71.62120 115.02580 0.00000 36.80592 34.13695 DYNA EXTERN> -143.45220 -489.32568 0.00000 -273.33352 0.00000 DYNA PRESS> 0.00000 6.67207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.99040 239.53113 -648.52153 290.10240 DYNA PROP> 20.39462 -408.33156 246.27582 0.65884 -10.00810 DYNA INTERN> 71.62120 115.02580 0.00000 36.80592 34.13695 DYNA EXTERN> -143.45220 -489.32568 0.00000 -273.33352 0.00000 DYNA PRESS> 0.00000 6.67207 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 -409.15502 238.60227 -647.75729 288.97744 DYNA PROP> 20.63512 -406.98076 245.23844 2.17425 140.94050 DYNA INTERN> 83.76076 104.83297 0.00000 39.30477 37.02263 DYNA EXTERN> -153.94902 -487.24137 0.00000 -271.48803 0.00000 DYNA PRESS> 0.00000 -93.96033 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 -409.30363 247.85831 -657.16194 300.18766 DYNA PROP> 19.40043 -406.93595 253.97019 2.36768 -42.69859 DYNA INTERN> 73.37865 101.32424 0.00000 31.70856 36.27235 DYNA EXTERN> -141.00508 -490.29944 0.00000 -268.54122 0.00000 DYNA PRESS> 0.00000 28.46573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.30363 247.85831 -657.16194 300.18766 DYNA PROP> 19.40043 -407.60538 253.97019 1.69825 -42.69859 DYNA INTERN> 73.37865 101.32424 0.00000 31.70856 36.27235 DYNA EXTERN> -141.00508 -490.29944 0.00000 -268.54122 0.00000 DYNA PRESS> 0.00000 28.46573 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 -409.02601 237.77964 -646.80564 287.98112 DYNA PROP> 19.19314 -406.94208 244.26607 2.08393 -146.86669 DYNA INTERN> 67.90595 116.88836 0.00000 42.99292 29.14387 DYNA EXTERN> -159.68165 -475.13700 0.00000 -268.91809 0.00000 DYNA PRESS> 0.00000 97.91112 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 -409.06111 249.74712 -658.80822 302.47525 DYNA PROP> 19.75446 -406.86739 256.17634 2.19371 237.49843 DYNA INTERN> 63.37624 117.37041 0.00000 39.17375 36.10807 DYNA EXTERN> -171.34065 -473.39590 0.00000 -270.10015 0.00000 DYNA PRESS> 0.00000 -158.33229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.06111 249.74712 -658.80822 302.47525 DYNA PROP> 19.75446 -407.35011 256.17634 1.71100 237.49843 DYNA INTERN> 63.37624 117.37041 0.00000 39.17375 36.10807 DYNA EXTERN> -171.34065 -473.39590 0.00000 -270.10015 0.00000 DYNA PRESS> 0.00000 -158.33229 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 -409.45664 256.04154 -665.49818 310.09859 DYNA PROP> 19.89050 -406.94816 262.30396 2.50848 574.97440 DYNA INTERN> 75.18071 104.35103 0.00000 36.39554 29.86632 DYNA EXTERN> -165.34584 -473.91255 0.00000 -272.03339 0.00000 DYNA PRESS> 0.00000 -383.31627 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 -409.00095 242.78871 -651.78967 294.04775 DYNA PROP> 20.58720 -406.93621 249.58069 2.06474 338.67339 DYNA INTERN> 77.77082 114.35550 0.00000 37.85686 29.76160 DYNA EXTERN> -160.67673 -479.49128 0.00000 -271.36643 0.00000 DYNA PRESS> 0.00000 -225.78226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.00095 242.78871 -651.78967 294.04775 DYNA PROP> 20.58720 -406.54029 249.58069 2.46066 338.67339 DYNA INTERN> 77.77082 114.35550 0.00000 37.85686 29.76160 DYNA EXTERN> -160.67673 -479.49128 0.00000 -271.36643 0.00000 DYNA PRESS> 0.00000 -225.78226 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 -409.38289 247.62532 -657.00822 299.90549 DYNA PROP> 19.95765 -406.89428 254.17460 2.48861 406.02409 DYNA INTERN> 72.39321 107.35806 0.00000 46.81784 32.38578 DYNA EXTERN> -166.77745 -473.25001 0.00000 -275.93564 0.00000 DYNA PRESS> 0.00000 -270.68273 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 -409.07863 238.07960 -647.15823 288.34441 DYNA PROP> 20.53203 -406.95605 245.15773 2.12258 514.45369 DYNA INTERN> 78.95544 100.90669 0.00000 40.42698 36.38368 DYNA EXTERN> -148.32095 -482.08520 0.00000 -273.42487 0.00000 DYNA PRESS> 0.00000 -342.96912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.10250 243.99446 -653.09697 295.50806 AVER PROP> 20.33153 -406.90609 250.58352 2.19641 243.32991 AVER INTERN> 75.99856 108.92805 0.00000 37.00692 33.61944 AVER EXTERN> -157.60875 -479.50966 0.00000 -271.53152 0.00000 AVER PRESS> 0.00000 -162.21994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1356.00000 0.31780 8.65726 8.84168 10.48504 FLUC PROP> 0.58986 0.08885 8.46708 0.33582 246.29190 FLUC INTERN> 6.14317 7.11790 0.00000 4.26227 3.94010 FLUC EXTERN> 7.18469 5.88073 0.00000 1.91701 0.00000 FLUC PRESS> 0.00000 164.19460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.30801455E-04 -1.30801455E-04 E AT STEP 0 : -406.84063 -406.84063 CORR. COEFFICIENT : -0.42495409 -0.42495409 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07863 238.07960 -647.15823 288.34441 DYNA PROP> 20.53203 -406.89425 245.15773 2.18438 514.45369 DYNA INTERN> 78.95544 100.90669 0.00000 40.42698 36.38368 DYNA EXTERN> -148.32095 -482.08520 0.00000 -273.42487 0.00000 DYNA PRESS> 0.00000 -342.96912 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 -408.91424 246.78477 -655.69901 298.88747 DYNA PROP> 20.66416 -406.82615 253.70523 2.08809 468.09737 DYNA INTERN> 74.49144 108.23970 0.00000 36.40167 33.71621 DYNA EXTERN> -161.01669 -475.22823 0.00000 -272.30311 0.00000 DYNA PRESS> 0.00000 -312.06491 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 -409.08605 247.59241 -656.67846 299.86563 DYNA PROP> 20.78253 -406.78751 254.34257 2.29854 268.25338 DYNA INTERN> 77.62835 109.32145 0.00000 36.84033 35.06972 DYNA EXTERN> -160.15867 -484.16504 0.00000 -271.21460 0.00000 DYNA PRESS> 0.00000 -178.83559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.08605 247.59241 -656.67846 299.86563 DYNA PROP> 20.78253 -406.40647 254.34257 2.67958 268.25338 DYNA INTERN> 77.62835 109.32145 0.00000 36.84033 35.06972 DYNA EXTERN> -160.15867 -484.16504 0.00000 -271.21460 0.00000 DYNA PRESS> 0.00000 -178.83559 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 -408.78750 233.28840 -642.07589 282.54167 DYNA PROP> 21.25861 -406.97177 240.45393 1.81572 603.95069 DYNA INTERN> 80.50071 116.54596 0.00000 46.09585 40.62645 DYNA EXTERN> -164.56874 -490.70032 0.00000 -270.57581 0.00000 DYNA PRESS> 0.00000 -402.63379 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 -409.54098 249.95885 -659.49982 302.73168 DYNA PROP> 20.19325 -406.97085 256.56260 2.57013 85.42877 DYNA INTERN> 70.91468 108.62040 0.00000 37.24937 44.04639 DYNA EXTERN> -155.95379 -493.96308 0.00000 -270.41380 0.00000 DYNA PRESS> 0.00000 -56.95251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54098 249.95885 -659.49982 302.73168 DYNA PROP> 20.19325 -405.13444 256.56260 4.40654 85.42877 DYNA INTERN> 70.91468 108.62040 0.00000 37.24937 44.04639 DYNA EXTERN> -155.95379 -493.96308 0.00000 -270.41380 0.00000 DYNA PRESS> 0.00000 -56.95251 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 -409.17729 246.06366 -655.24095 298.01412 DYNA PROP> 21.64430 -407.09907 253.18728 2.07823 190.63716 DYNA INTERN> 76.15664 100.80382 0.00000 31.85302 42.33959 DYNA EXTERN> -145.32378 -489.93977 0.00000 -271.13048 0.00000 DYNA PRESS> 0.00000 -127.09144 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 -409.17189 229.17973 -638.35163 277.56555 DYNA PROP> 21.06820 -406.99332 236.14317 2.17858 497.01865 DYNA INTERN> 81.57965 118.82944 0.00000 40.94302 37.84136 DYNA EXTERN> -155.64608 -488.26766 0.00000 -273.63135 0.00000 DYNA PRESS> 0.00000 -331.34577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17189 229.17973 -638.35163 277.56555 DYNA PROP> 21.06820 -405.24715 236.14317 3.92475 497.01865 DYNA INTERN> 81.57965 118.82944 0.00000 40.94302 37.84136 DYNA EXTERN> -155.64608 -488.26766 0.00000 -273.63135 0.00000 DYNA PRESS> 0.00000 -331.34577 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 -409.26406 251.83653 -661.10059 305.00579 DYNA PROP> 20.29349 -406.86711 258.57003 2.39695 237.86345 DYNA INTERN> 67.17643 113.20482 0.00000 39.25417 36.14809 DYNA EXTERN> -153.54969 -490.65556 0.00000 -272.67886 0.00000 DYNA PRESS> 0.00000 -158.57563 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 -409.12521 251.16179 -660.28700 304.18860 DYNA PROP> 19.82445 -406.66745 257.95408 2.45776 177.62352 DYNA INTERN> 70.56970 105.41873 0.00000 35.84469 35.38412 DYNA EXTERN> -156.98706 -483.02975 0.00000 -267.48743 0.00000 DYNA PRESS> 0.00000 -118.41568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.12521 251.16179 -660.28700 304.18860 DYNA PROP> 19.82445 -407.00039 257.95408 2.12482 177.62352 DYNA INTERN> 70.56970 105.41873 0.00000 35.84469 35.38412 DYNA EXTERN> -156.98706 -483.02975 0.00000 -267.48743 0.00000 DYNA PRESS> 0.00000 -118.41568 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 -408.60842 238.15105 -646.75947 288.43095 DYNA PROP> 21.65002 -406.94112 245.60526 1.66730 156.97778 DYNA INTERN> 76.23734 110.67321 0.00000 35.93293 41.45711 DYNA EXTERN> -159.26993 -481.75286 0.00000 -270.03725 0.00000 DYNA PRESS> 0.00000 -104.65185 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 -409.11805 242.58093 -651.69898 293.79609 DYNA PROP> 21.27193 -406.78487 249.61067 2.33318 323.18350 DYNA INTERN> 85.82631 106.83077 0.00000 34.59184 37.04165 DYNA EXTERN> -170.08975 -470.65747 0.00000 -275.24232 0.00000 DYNA PRESS> 0.00000 -215.45567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.18435 244.17511 -653.35947 295.72685 AVER PROP> 20.62631 -406.90403 251.01396 2.28032 253.64456 AVER INTERN> 77.60040 108.64310 0.00000 37.56651 34.19737 AVER EXTERN> -156.79396 -483.08422 0.00000 -271.48866 0.00000 AVER PRESS> 0.00000 -169.09637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1358.00000 0.36782 8.17311 8.36295 9.89867 FLUC PROP> 0.57834 0.13021 7.97934 0.37881 234.02559 FLUC INTERN> 5.77778 7.15838 0.00000 3.87066 3.94734 FLUC EXTERN> 6.64651 5.71123 0.00000 1.75288 0.00000 FLUC PRESS> 0.00000 156.01706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.08812283E-04 1.08812283E-04 E AT STEP 0 : -406.95849 -406.95849 CORR. COEFFICIENT : 0.24123239 0.24123239 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.11805 242.58093 -651.69898 293.79609 DYNA PROP> 21.27193 -404.90837 249.61067 4.20968 323.18350 DYNA INTERN> 85.82631 106.83077 0.00000 34.59184 37.04165 DYNA EXTERN> -170.08975 -470.65747 0.00000 -275.24232 0.00000 DYNA PRESS> 0.00000 -215.45567 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 -409.86149 254.93079 -664.79229 308.75334 DYNA PROP> 20.78075 -406.75494 261.40497 3.10655 552.44089 DYNA INTERN> 78.70521 98.30764 0.00000 35.52778 31.33533 DYNA EXTERN> -160.23086 -474.57468 0.00000 -273.86271 0.00000 DYNA PRESS> 0.00000 -368.29393 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 -409.55374 255.14957 -664.70330 309.01830 DYNA PROP> 21.29960 -406.88390 261.97623 2.66984 594.85524 DYNA INTERN> 81.85672 108.36639 0.00000 29.73087 34.78918 DYNA EXTERN> -164.83512 -480.07224 0.00000 -274.53910 0.00000 DYNA PRESS> 0.00000 -396.57016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.55374 255.14957 -664.70330 309.01830 DYNA PROP> 21.29960 -408.81813 261.97623 0.73561 594.85524 DYNA INTERN> 81.85672 108.36639 0.00000 29.73087 34.78918 DYNA EXTERN> -164.83512 -480.07224 0.00000 -274.53910 0.00000 DYNA PRESS> 0.00000 -396.57016 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 -408.69994 237.36053 -646.06047 287.47353 DYNA PROP> 21.08751 -406.92293 244.72677 1.77701 -272.61237 DYNA INTERN> 74.30001 114.98986 0.00000 36.27448 32.24775 DYNA EXTERN> -151.14508 -480.99809 0.00000 -271.72942 0.00000 DYNA PRESS> 0.00000 181.74158 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 -409.57968 245.38765 -654.96732 297.19538 DYNA PROP> 19.88835 -406.93409 251.99657 2.64559 397.05426 DYNA INTERN> 76.41540 107.78008 0.00000 32.64992 32.31498 DYNA EXTERN> -153.39084 -477.42030 0.00000 -273.31657 0.00000 DYNA PRESS> 0.00000 -264.70284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57968 245.38765 -654.96732 297.19538 DYNA PROP> 19.88835 -408.19175 251.99657 1.38793 397.05426 DYNA INTERN> 76.41540 107.78008 0.00000 32.64992 32.31498 DYNA EXTERN> -153.39084 -477.42030 0.00000 -273.31657 0.00000 DYNA PRESS> 0.00000 -264.70284 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 -408.58568 250.37336 -658.95904 303.23370 DYNA PROP> 21.66851 -406.80501 257.90449 1.78067 773.51371 DYNA INTERN> 92.31289 105.12702 0.00000 35.45047 28.66361 DYNA EXTERN> -157.15890 -495.35844 0.00000 -267.99570 0.00000 DYNA PRESS> 0.00000 -515.67580 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 -408.96898 240.69595 -649.66493 291.51315 DYNA PROP> 20.59507 -406.74161 247.90195 2.22737 196.57534 DYNA INTERN> 74.42272 117.01447 0.00000 39.47409 38.61218 DYNA EXTERN> -151.31349 -500.85437 0.00000 -267.02053 0.00000 DYNA PRESS> 0.00000 -131.05022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.96898 240.69595 -649.66493 291.51315 DYNA PROP> 20.59507 -405.97836 247.90195 2.99062 196.57534 DYNA INTERN> 74.42272 117.01447 0.00000 39.47409 38.61218 DYNA EXTERN> -151.31349 -500.85437 0.00000 -267.02053 0.00000 DYNA PRESS> 0.00000 -131.05022 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 -408.30698 238.53529 -646.84226 288.89631 DYNA PROP> 22.03088 -406.75753 246.26444 1.54944 155.02689 DYNA INTERN> 84.21163 117.55563 0.00000 32.78994 43.42937 DYNA EXTERN> -169.51573 -483.34297 0.00000 -271.97014 0.00000 DYNA PRESS> 0.00000 -103.35126 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 -409.81575 252.39026 -662.20601 305.67643 DYNA PROP> 19.70594 -406.77221 258.64914 3.04354 717.06828 DYNA INTERN> 81.27401 106.54436 0.00000 34.02880 30.94713 DYNA EXTERN> -160.58214 -482.69510 0.00000 -271.72307 0.00000 DYNA PRESS> 0.00000 -478.04552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.81575 252.39026 -662.20601 305.67643 DYNA PROP> 19.70594 -408.19876 258.64914 1.61700 717.06828 DYNA INTERN> 81.27401 106.54436 0.00000 34.02880 30.94713 DYNA EXTERN> -160.58214 -482.69510 0.00000 -271.72307 0.00000 DYNA PRESS> 0.00000 -478.04552 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 -408.76313 247.98333 -656.74646 300.33908 DYNA PROP> 21.40629 -406.69850 255.33928 2.06463 596.50581 DYNA INTERN> 87.45573 116.57831 0.00000 24.03530 37.08700 DYNA EXTERN> -171.57864 -479.94860 0.00000 -270.37555 0.00000 DYNA PRESS> 0.00000 -397.67054 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 -409.46853 259.64084 -669.10937 314.45780 DYNA PROP> 20.46756 -406.56074 266.39493 2.90779 405.08679 DYNA INTERN> 77.83867 118.09177 0.00000 25.72940 27.66327 DYNA EXTERN> -171.12584 -479.07512 0.00000 -268.23152 0.00000 DYNA PRESS> 0.00000 -270.05786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.12311 244.59139 -653.71450 296.23101 AVER PROP> 20.97730 -406.78132 251.61741 2.34179 244.64809 AVER INTERN> 80.34887 109.31088 0.00000 34.25719 33.94601 AVER EXTERN> -157.56611 -483.06495 0.00000 -270.94638 0.00000 AVER PRESS> 0.00000 -163.09873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1360.00000 0.40852 8.82946 9.06713 10.69359 FLUC PROP> 0.63859 0.12165 8.60051 0.43221 288.67213 FLUC INTERN> 5.78598 7.04930 0.00000 4.45231 4.18655 FLUC EXTERN> 7.08306 8.44506 0.00000 2.91927 0.00000 FLUC PRESS> 0.00000 192.44809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.59954327E-04 2.59954327E-04 E AT STEP 0 : -406.91143 -406.91143 CORR. COEFFICIENT : 0.61689379 0.61689379 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.46853 259.64084 -669.10937 314.45780 DYNA PROP> 20.46756 -406.63039 266.39493 2.83813 405.08679 DYNA INTERN> 77.83867 118.09177 0.00000 25.72940 27.66327 DYNA EXTERN> -171.12584 -479.07512 0.00000 -268.23152 0.00000 DYNA PRESS> 0.00000 -270.05786 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 -409.10107 243.85329 -652.95437 295.33709 DYNA PROP> 21.72995 -406.94624 251.15660 2.15483 270.59351 DYNA INTERN> 83.92094 95.14087 0.00000 45.71231 39.86061 DYNA EXTERN> -160.57859 -482.84517 0.00000 -274.16534 0.00000 DYNA PRESS> 0.00000 -180.39567 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 -409.77959 252.70575 -662.48534 306.05853 DYNA PROP> 20.51522 -407.04596 259.38414 2.73364 235.30574 DYNA INTERN> 80.59672 103.24942 0.00000 36.38217 32.97453 DYNA EXTERN> -166.10205 -472.38648 0.00000 -277.19966 0.00000 DYNA PRESS> 0.00000 -156.87049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.77959 252.70575 -662.48534 306.05853 DYNA PROP> 20.51522 -410.15820 259.38414 -0.37861 235.30574 DYNA INTERN> 80.59672 103.24942 0.00000 36.38217 32.97453 DYNA EXTERN> -166.10205 -472.38648 0.00000 -277.19966 0.00000 DYNA PRESS> 0.00000 -156.87049 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 -409.05520 237.59467 -646.64987 287.75711 DYNA PROP> 21.13696 -406.91678 244.81366 2.13842 271.17765 DYNA INTERN> 81.64223 109.90281 0.00000 40.55645 35.00141 DYNA EXTERN> -164.79662 -471.31007 0.00000 -277.64606 0.00000 DYNA PRESS> 0.00000 -180.78510 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 -409.03674 234.68742 -643.72416 284.23606 DYNA PROP> 21.64660 -406.75645 241.84619 2.28029 163.72057 DYNA INTERN> 85.15815 104.29794 0.00000 33.99672 36.73181 DYNA EXTERN> -147.10240 -484.56356 0.00000 -272.24283 0.00000 DYNA PRESS> 0.00000 -109.14705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.03674 234.68742 -643.72416 284.23606 DYNA PROP> 21.64660 -408.42894 241.84619 0.60780 163.72057 DYNA INTERN> 85.15815 104.29794 0.00000 33.99672 36.73181 DYNA EXTERN> -147.10240 -484.56356 0.00000 -272.24283 0.00000 DYNA PRESS> 0.00000 -109.14705 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 -409.38711 252.22459 -661.61170 305.47578 DYNA PROP> 20.92524 -406.72853 258.96487 2.65858 330.93644 DYNA INTERN> 76.54369 103.24194 0.00000 35.31114 33.66025 DYNA EXTERN> -152.07731 -483.90465 0.00000 -274.38675 0.00000 DYNA PRESS> 0.00000 -220.62430 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 -409.28424 253.86449 -663.14873 307.46191 DYNA PROP> 21.05033 -406.77802 260.77728 2.50623 654.57011 DYNA INTERN> 76.40286 112.98861 0.00000 34.05183 29.63127 DYNA EXTERN> -166.26016 -476.54044 0.00000 -273.42270 0.00000 DYNA PRESS> 0.00000 -436.38007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.28424 253.86449 -663.14873 307.46191 DYNA PROP> 21.05033 -409.05507 260.77728 0.22917 654.57011 DYNA INTERN> 76.40286 112.98861 0.00000 34.05183 29.63127 DYNA EXTERN> -166.26016 -476.54044 0.00000 -273.42270 0.00000 DYNA PRESS> 0.00000 -436.38007 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 -409.91521 252.72012 -662.63533 306.07594 DYNA PROP> 20.06967 -406.65943 259.09248 3.25578 177.40561 DYNA INTERN> 72.78847 115.89332 0.00000 32.48635 38.54328 DYNA EXTERN> -162.42832 -487.02937 0.00000 -272.88906 0.00000 DYNA PRESS> 0.00000 -118.27040 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 -409.37345 243.10026 -652.47371 294.42507 DYNA PROP> 20.31426 -406.75924 249.88436 2.61421 186.19883 DYNA INTERN> 76.48623 111.42893 0.00000 35.32254 33.32125 DYNA EXTERN> -148.65371 -488.65510 0.00000 -271.72386 0.00000 DYNA PRESS> 0.00000 -124.13256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.37345 243.10026 -652.47371 294.42507 DYNA PROP> 20.31426 -409.59123 249.88436 -0.21778 186.19883 DYNA INTERN> 76.48623 111.42893 0.00000 35.32254 33.32125 DYNA EXTERN> -148.65371 -488.65510 0.00000 -271.72386 0.00000 DYNA PRESS> 0.00000 -124.13256 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 -409.02672 249.74672 -658.77343 302.47476 DYNA PROP> 20.99788 -406.63726 256.78902 2.38946 115.91288 DYNA INTERN> 83.02324 115.14385 0.00000 35.03433 30.92104 DYNA EXTERN> -169.46397 -483.28022 0.00000 -270.15171 0.00000 DYNA PRESS> 0.00000 -77.27525 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 -408.88693 239.50775 -648.39468 290.07408 DYNA PROP> 22.01998 -406.73272 246.94613 2.15421 280.10405 DYNA INTERN> 83.67497 120.06989 0.00000 30.02924 38.07630 DYNA EXTERN> -156.95933 -493.91743 0.00000 -269.36833 0.00000 DYNA PRESS> 0.00000 -186.73603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.13918 243.12298 -652.26216 294.45258 AVER PROP> 21.14664 -406.77405 250.21952 2.36513 252.22169 AVER INTERN> 79.41345 109.79674 0.00000 36.69823 34.90091 AVER EXTERN> -160.03272 -480.22886 0.00000 -272.80989 0.00000 AVER PRESS> 0.00000 -168.14780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1362.00000 0.42803 8.32599 8.58840 10.08383 FLUC PROP> 0.68845 0.12187 8.08281 0.45333 276.29527 FLUC INTERN> 6.14885 6.66475 0.00000 4.82614 3.84241 FLUC EXTERN> 6.07594 7.52224 0.00000 3.02401 0.00000 FLUC PRESS> 0.00000 184.19685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.43818110E-04 2.43818110E-04 E AT STEP 0 : -406.89609 -406.89609 CORR. COEFFICIENT : 0.57752621 0.57752621 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.88693 239.50775 -648.39468 290.07408 DYNA PROP> 22.01998 -405.72047 246.94613 3.16646 280.10405 DYNA INTERN> 83.67497 120.06989 0.00000 30.02924 38.07630 DYNA EXTERN> -156.95933 -493.91743 0.00000 -269.36833 0.00000 DYNA PRESS> 0.00000 -186.73603 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 -409.26802 241.16087 -650.42890 292.07623 DYNA PROP> 21.46652 -406.92446 248.44624 2.34357 264.94635 DYNA INTERN> 80.23111 113.56848 0.00000 34.91130 35.41561 DYNA EXTERN> -154.06811 -489.03588 0.00000 -271.45140 0.00000 DYNA PRESS> 0.00000 -176.63090 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 -409.01209 245.19734 -654.20942 296.96489 DYNA PROP> 20.86498 -406.95184 252.49156 2.06024 185.02585 DYNA INTERN> 74.63017 119.53637 0.00000 39.78423 33.77945 DYNA EXTERN> -169.52880 -479.12581 0.00000 -273.28503 0.00000 DYNA PRESS> 0.00000 -123.35057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01209 245.19734 -654.20942 296.96489 DYNA PROP> 20.86498 -408.47829 252.49156 0.53379 185.02585 DYNA INTERN> 74.63017 119.53637 0.00000 39.78423 33.77945 DYNA EXTERN> -169.52880 -479.12581 0.00000 -273.28503 0.00000 DYNA PRESS> 0.00000 -123.35057 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 -410.01883 256.74634 -666.76517 310.95219 DYNA PROP> 19.15277 -406.81293 262.93078 3.20590 630.38319 DYNA INTERN> 62.64912 119.58137 0.00000 32.25664 38.49142 DYNA EXTERN> -154.42059 -492.30747 0.00000 -273.01565 0.00000 DYNA PRESS> 0.00000 -420.25546 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 -408.83307 234.26816 -643.10123 283.72828 DYNA PROP> 21.73165 -407.01263 241.57501 1.82044 368.90481 DYNA INTERN> 84.32378 102.07619 0.00000 33.30033 43.92142 DYNA EXTERN> -159.04794 -471.33722 0.00000 -276.33778 0.00000 DYNA PRESS> 0.00000 -245.93654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.83307 234.26816 -643.10123 283.72828 DYNA PROP> 21.73165 -406.99321 241.57501 1.83986 368.90481 DYNA INTERN> 84.32378 102.07619 0.00000 33.30033 43.92142 DYNA EXTERN> -159.04794 -471.33722 0.00000 -276.33778 0.00000 DYNA PRESS> 0.00000 -245.93654 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 -409.50741 252.83049 -662.33790 306.20960 DYNA PROP> 21.28432 -407.01442 259.78149 2.49298 844.11695 DYNA INTERN> 82.31437 110.35787 0.00000 40.38873 26.97145 DYNA EXTERN> -167.36111 -477.29708 0.00000 -277.71213 0.00000 DYNA PRESS> 0.00000 -562.74463 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 -408.55130 233.47269 -642.02399 282.76487 DYNA PROP> 22.54204 -407.09910 241.27928 1.45220 -56.37913 DYNA INTERN> 92.22451 96.93595 0.00000 37.92567 33.75969 DYNA EXTERN> -150.56643 -478.94070 0.00000 -273.36268 0.00000 DYNA PRESS> 0.00000 37.58609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55130 233.47269 -642.02399 282.76487 DYNA PROP> 22.54204 -407.12582 241.27928 1.42548 -56.37913 DYNA INTERN> 92.22451 96.93595 0.00000 37.92567 33.75969 DYNA EXTERN> -150.56643 -478.94070 0.00000 -273.36268 0.00000 DYNA PRESS> 0.00000 37.58609 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 -409.80892 256.87148 -666.68040 311.10376 DYNA PROP> 19.91524 -406.88240 263.29434 2.92652 427.74978 DYNA INTERN> 71.24317 113.70201 0.00000 34.33459 31.55152 DYNA EXTERN> -165.07964 -477.62328 0.00000 -274.80877 0.00000 DYNA PRESS> 0.00000 -285.16652 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 -408.92237 228.37254 -637.29491 276.58795 DYNA PROP> 21.08387 -406.78506 235.44620 2.13731 210.78375 DYNA INTERN> 86.94348 114.32045 0.00000 33.54710 30.48137 DYNA EXTERN> -160.55180 -468.35445 0.00000 -273.68107 0.00000 DYNA PRESS> 0.00000 -140.52250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.92237 228.37254 -637.29491 276.58795 DYNA PROP> 21.08387 -407.16148 235.44620 1.76088 210.78375 DYNA INTERN> 86.94348 114.32045 0.00000 33.54710 30.48137 DYNA EXTERN> -160.55180 -468.35445 0.00000 -273.68107 0.00000 DYNA PRESS> 0.00000 -140.52250 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 -408.76452 252.27007 -661.03458 305.53086 DYNA PROP> 21.61465 -406.78420 259.60174 1.98032 102.42512 DYNA INTERN> 76.52823 109.31943 0.00000 30.72065 36.05112 DYNA EXTERN> -157.11235 -488.93591 0.00000 -267.60577 0.00000 DYNA PRESS> 0.00000 -68.28341 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 -408.92625 251.64067 -660.56693 304.76859 DYNA PROP> 21.17919 -406.58097 258.60461 2.34529 231.17548 DYNA INTERN> 85.76174 110.31976 0.00000 31.29151 28.06849 DYNA EXTERN> -160.74962 -488.42279 0.00000 -266.83602 0.00000 DYNA PRESS> 0.00000 -154.11699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.21557 244.77731 -653.99288 296.45619 AVER PROP> 21.04971 -406.87311 251.80245 2.34246 267.34851 AVER INTERN> 78.65579 110.92501 0.00000 35.36275 35.00355 AVER EXTERN> -160.42643 -480.50827 0.00000 -273.00529 0.00000 AVER PRESS> 0.00000 -178.23234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1364.00000 0.43784 8.63633 8.88563 10.45968 FLUC PROP> 0.72979 0.12580 8.40420 0.46283 249.85314 FLUC INTERN> 6.12565 6.71294 0.00000 3.92367 4.14537 FLUC EXTERN> 6.49197 6.91386 0.00000 2.78167 0.00000 FLUC PRESS> 0.00000 166.56876 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.15426724E-04 2.15426724E-04 E AT STEP 0 : -406.98093 -406.98093 CORR. COEFFICIENT : 0.49433252 0.49433252 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.92625 251.64067 -660.56693 304.76859 DYNA PROP> 21.17919 -404.17440 258.60461 4.75185 231.17548 DYNA INTERN> 85.76174 110.31976 0.00000 31.29151 28.06849 DYNA EXTERN> -160.74962 -488.42279 0.00000 -266.83602 0.00000 DYNA PRESS> 0.00000 -154.11699 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 -408.45417 235.68116 -644.13533 285.43960 DYNA PROP> 21.94745 -406.54210 243.26027 1.91207 619.26358 DYNA INTERN> 85.19442 105.35743 0.00000 41.61750 41.89304 DYNA EXTERN> -166.66920 -484.09260 0.00000 -267.43591 0.00000 DYNA PRESS> 0.00000 -412.84239 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 -409.36780 246.38883 -655.75662 298.40794 DYNA PROP> 21.53294 -406.61563 253.35374 2.75217 774.20882 DYNA INTERN> 87.03739 108.75740 0.00000 37.43848 36.78182 DYNA EXTERN> -178.56579 -475.25969 0.00000 -271.94623 0.00000 DYNA PRESS> 0.00000 -516.13921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.36780 246.38883 -655.75662 298.40794 DYNA PROP> 21.53294 -407.21344 253.35374 2.15436 774.20882 DYNA INTERN> 87.03739 108.75740 0.00000 37.43848 36.78182 DYNA EXTERN> -178.56579 -475.25969 0.00000 -271.94623 0.00000 DYNA PRESS> 0.00000 -516.13921 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 -408.58151 237.07280 -645.65431 287.12506 DYNA PROP> 22.80639 -406.70655 244.94092 1.87496 118.72950 DYNA INTERN> 92.05337 108.84364 0.00000 33.32847 33.18864 DYNA EXTERN> -156.03871 -489.53812 0.00000 -267.49160 0.00000 DYNA PRESS> 0.00000 -79.15300 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 -410.04975 257.37762 -667.42737 311.71675 DYNA PROP> 20.52056 -406.62186 264.02496 3.42789 423.76731 DYNA INTERN> 77.22618 110.76263 0.00000 36.13888 28.92824 DYNA EXTERN> -157.46466 -497.21656 0.00000 -265.80208 0.00000 DYNA PRESS> 0.00000 -282.51154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.04975 257.37762 -667.42737 311.71675 DYNA PROP> 20.52056 -407.29191 264.02496 2.75784 423.76731 DYNA INTERN> 77.22618 110.76263 0.00000 36.13888 28.92824 DYNA EXTERN> -157.46466 -497.21656 0.00000 -265.80208 0.00000 DYNA PRESS> 0.00000 -282.51154 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 -409.03290 248.37546 -657.40836 300.81399 DYNA PROP> 21.84239 -406.64127 255.90743 2.39163 542.24946 DYNA INTERN> 88.54124 104.94036 0.00000 37.72421 31.14776 DYNA EXTERN> -160.76360 -490.94002 0.00000 -268.05831 0.00000 DYNA PRESS> 0.00000 -361.49964 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 -409.07596 247.20495 -656.28090 299.39636 DYNA PROP> 21.63449 -406.57940 254.55580 2.49655 -234.02143 DYNA INTERN> 83.14394 97.18139 0.00000 34.29158 32.08622 DYNA EXTERN> -155.82523 -478.38277 0.00000 -268.77603 0.00000 DYNA PRESS> 0.00000 156.01428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.07596 247.20495 -656.28090 299.39636 DYNA PROP> 21.63449 -408.34725 254.55580 0.72870 -234.02143 DYNA INTERN> 83.14394 97.18139 0.00000 34.29158 32.08622 DYNA EXTERN> -155.82523 -478.38277 0.00000 -268.77603 0.00000 DYNA PRESS> 0.00000 156.01428 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 -408.80063 240.71808 -649.51871 291.53995 DYNA PROP> 22.25062 -406.75264 248.31103 2.04799 519.36170 DYNA INTERN> 95.75922 109.31120 0.00000 31.29209 35.07781 DYNA EXTERN> -168.25433 -482.11990 0.00000 -270.58480 0.00000 DYNA PRESS> 0.00000 -346.24113 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 -408.59755 233.45562 -642.05317 282.74419 DYNA PROP> 21.58816 -406.57928 240.87433 2.01828 161.22202 DYNA INTERN> 80.75697 118.83870 0.00000 35.26950 29.77953 DYNA EXTERN> -164.38314 -470.95717 0.00000 -271.35757 0.00000 DYNA PRESS> 0.00000 -107.48135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.59755 233.45562 -642.05317 282.74419 DYNA PROP> 21.58816 -407.75438 240.87433 0.84318 161.22202 DYNA INTERN> 80.75697 118.83870 0.00000 35.26950 29.77953 DYNA EXTERN> -164.38314 -470.95717 0.00000 -271.35757 0.00000 DYNA PRESS> 0.00000 -107.48135 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 -408.99310 247.39139 -656.38449 299.62217 DYNA PROP> 20.30843 -406.34864 254.18761 2.64446 380.02790 DYNA INTERN> 82.50428 105.28090 0.00000 26.98657 31.12500 DYNA EXTERN> -162.57752 -469.76674 0.00000 -269.93698 0.00000 DYNA PRESS> 0.00000 -253.35193 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 -408.42570 246.28342 -654.70912 298.28027 DYNA PROP> 21.66663 -406.44869 253.69961 1.97701 281.78231 DYNA INTERN> 79.58277 114.03241 0.00000 32.46169 30.04509 DYNA EXTERN> -161.89566 -480.21164 0.00000 -268.72378 0.00000 DYNA PRESS> 0.00000 -187.85487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.00051 242.85285 -651.85336 294.12542 AVER PROP> 21.53460 -406.57564 250.13290 2.42486 252.89026 AVER INTERN> 82.55634 109.19185 0.00000 35.91630 33.67536 AVER EXTERN> -162.53076 -482.13252 0.00000 -268.52992 0.00000 AVER PRESS> 0.00000 -168.59351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1366.00000 0.39149 8.63959 8.89098 10.46364 FLUC PROP> 0.62004 0.11407 8.46006 0.39673 252.89717 FLUC INTERN> 5.68395 6.99038 0.00000 3.70200 4.10042 FLUC EXTERN> 6.74335 7.66046 0.00000 2.24698 0.00000 FLUC PRESS> 0.00000 168.59812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.10246728E-04 1.10246728E-04 E AT STEP 0 : -406.63082 -406.63082 CORR. COEFFICIENT : 0.27899588 0.27899588 VELOCITIES HAVE BEEN SCALED - 1.04112 OLD TEMPERATURE - 298.2803 NEW TEMPERATURE - 323.3172 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7640769 VELOCITY : 7.27739202E-14 -2.95679799E-14 -1.88174326E-03 ANGULAR MOMENTUM : 151.86355 453.07097 2.36152599E-10 KINETIC ENERGY : 6.22706715E-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> 683000 1366.00000 -387.92357 266.78555 -654.70912 323.11094 DYNA PROP> 21.66663 -385.45296 274.20836 2.47062 284.45155 DYNA INTERN> 79.58277 114.03241 0.00000 32.46169 30.04509 DYNA EXTERN> -161.89566 -480.21164 0.00000 -268.72378 0.00000 DYNA PRESS> 0.00000 -189.63437 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 -387.63888 241.50612 -629.14500 292.49437 DYNA PROP> 22.47346 -385.83117 249.68761 1.80771 248.45405 DYNA INTERN> 91.49563 131.13215 0.00000 24.31727 34.16725 DYNA EXTERN> -156.55129 -485.38859 0.00000 -268.31742 0.00000 DYNA PRESS> 0.00000 -165.63603 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 -388.27542 259.42738 -647.70280 314.19927 DYNA PROP> 21.86833 -385.75011 267.07700 2.52531 207.15726 DYNA INTERN> 93.56964 122.36853 0.00000 28.24053 32.25725 DYNA EXTERN> -159.24650 -498.13487 0.00000 -266.75738 0.00000 DYNA PRESS> 0.00000 -138.10484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96650 OLD TEMPERATURE - 314.1993 NEW TEMPERATURE - 293.5018 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7565223 VELOCITY : 3.16618056E-15 5.20710186E-16 1.58237551E-03 ANGULAR MOMENTUM : -17.336371 -58.448173 5.52764554E-11 KINETIC ENERGY : 4.40333691E-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> 683200 1366.40000 -405.37197 242.33083 -647.70280 293.49319 DYNA PROP> 21.86833 -402.81749 249.97407 2.55449 204.76903 DYNA INTERN> 93.56964 122.36853 0.00000 28.24053 32.25725 DYNA EXTERN> -159.24650 -498.13487 0.00000 -266.75738 0.00000 DYNA PRESS> 0.00000 -136.51269 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 -405.18305 237.04860 -642.23165 287.09575 DYNA PROP> 21.91595 -403.06918 244.77977 2.11386 211.25132 DYNA INTERN> 81.19023 119.80240 0.00000 35.56313 30.71814 DYNA EXTERN> -151.55701 -494.18233 0.00000 -263.76621 0.00000 DYNA PRESS> 0.00000 -140.83422 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 -405.16282 235.41728 -640.58009 285.12001 DYNA PROP> 21.13309 -403.13326 242.76461 2.02956 130.09205 DYNA INTERN> 72.85382 118.96812 0.00000 30.76956 42.35328 DYNA EXTERN> -156.58961 -481.23882 0.00000 -267.69644 0.00000 DYNA PRESS> 0.00000 -86.72804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16282 235.41728 -640.58009 285.12001 DYNA PROP> 21.13309 -403.58926 242.76461 1.57355 130.09205 DYNA INTERN> 72.85382 118.96812 0.00000 30.76956 42.35328 DYNA EXTERN> -156.58961 -481.23882 0.00000 -267.69644 0.00000 DYNA PRESS> 0.00000 -86.72804 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 -405.65903 250.40950 -656.06853 303.27747 DYNA PROP> 20.44498 -403.09388 257.33534 2.56516 -157.99252 DYNA INTERN> 67.53808 119.17654 0.00000 37.14493 32.20431 DYNA EXTERN> -154.42829 -492.31888 0.00000 -265.38522 0.00000 DYNA PRESS> 0.00000 105.32834 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 -405.44297 256.97555 -662.41852 311.22980 DYNA PROP> 20.95961 -403.05631 264.12215 2.38666 624.79146 DYNA INTERN> 77.36706 107.61860 0.00000 33.18451 38.87439 DYNA EXTERN> -168.05946 -484.79073 0.00000 -266.61289 0.00000 DYNA PRESS> 0.00000 -416.52764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.44297 256.97555 -662.41852 311.22980 DYNA PROP> 20.95961 -403.99592 264.12215 1.44705 624.79146 DYNA INTERN> 77.36706 107.61860 0.00000 33.18451 38.87439 DYNA EXTERN> -168.05946 -484.79073 0.00000 -266.61289 0.00000 DYNA PRESS> 0.00000 -416.52764 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 -405.50438 236.13122 -641.63560 285.98468 DYNA PROP> 21.22655 -403.02533 243.18640 2.47905 16.27914 DYNA INTERN> 83.33517 118.66786 0.00000 33.11761 37.38935 DYNA EXTERN> -160.72672 -486.88479 0.00000 -266.53409 0.00000 DYNA PRESS> 0.00000 -10.85276 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 -405.64693 241.10348 -646.75041 292.00672 DYNA PROP> 20.08006 -403.03647 248.07822 2.61046 485.90214 DYNA INTERN> 77.14448 124.38128 0.00000 33.38336 37.76843 DYNA EXTERN> -167.62973 -480.22916 0.00000 -271.56906 0.00000 DYNA PRESS> 0.00000 -323.93476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64693 241.10348 -646.75041 292.00672 DYNA PROP> 20.08006 -400.76741 248.07822 4.87952 485.90214 DYNA INTERN> 77.14448 124.38128 0.00000 33.38336 37.76843 DYNA EXTERN> -167.62973 -480.22916 0.00000 -271.56906 0.00000 DYNA PRESS> 0.00000 -323.93476 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 -405.64351 245.17874 -650.82225 296.94237 DYNA PROP> 21.36386 -403.16358 252.32245 2.47993 -49.64491 DYNA INTERN> 81.16766 103.06678 0.00000 36.61364 34.73551 DYNA EXTERN> -154.69151 -480.87939 0.00000 -270.83494 0.00000 DYNA PRESS> 0.00000 33.09661 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 -405.76285 243.41482 -649.17767 294.80604 DYNA PROP> 20.86076 -403.04031 250.22051 2.72254 630.36711 DYNA INTERN> 88.25308 102.72077 0.00000 39.19552 33.12464 DYNA EXTERN> -153.84747 -487.71825 0.00000 -270.90595 0.00000 DYNA PRESS> 0.00000 -420.24474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.03267 248.06547 -650.09814 300.43856 AVER PROP> 21.21713 -399.60608 255.34236 2.42659 255.56084 AVER INTERN> 81.93332 114.27800 0.00000 33.86564 35.46607 AVER EXTERN> -161.05527 -486.55336 0.00000 -268.03255 0.00000 AVER PRESS> 0.00000 -170.37389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1368.00000 6.92088 9.87178 9.70655 11.95597 FLUC PROP> 0.67502 6.95500 9.69337 0.42890 273.27241 FLUC INTERN> 6.76088 6.82276 0.00000 4.49024 4.09451 FLUC EXTERN> 5.96175 6.76193 0.00000 2.59061 0.00000 FLUC PRESS> 0.00000 182.18160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67488598E-02 -1.67488598E-02 E AT STEP 0 : -391.22328 -391.22328 CORR. COEFFICIENT : -0.69517959 -0.69517959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76285 243.41482 -649.17767 294.80604 DYNA PROP> 20.86076 -404.12456 250.22051 1.63829 630.36711 DYNA INTERN> 88.25308 102.72077 0.00000 39.19552 33.12464 DYNA EXTERN> -153.84747 -487.71825 0.00000 -270.90595 0.00000 DYNA PRESS> 0.00000 -420.24474 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 -404.55412 234.54824 -639.10236 284.06750 DYNA PROP> 22.61532 -403.00885 242.54586 1.54527 665.32798 DYNA INTERN> 94.21470 115.50669 0.00000 35.16707 31.79615 DYNA EXTERN> -159.70824 -488.09835 0.00000 -267.98038 0.00000 DYNA PRESS> 0.00000 -443.55199 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 -405.81491 253.04266 -658.85757 306.46657 DYNA PROP> 21.40720 -403.08514 260.03605 2.72978 113.23548 DYNA INTERN> 85.92658 105.37714 0.00000 34.11552 30.43648 DYNA EXTERN> -159.24800 -487.12874 0.00000 -268.33655 0.00000 DYNA PRESS> 0.00000 -75.49032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.81491 253.04266 -658.85757 306.46657 DYNA PROP> 21.40720 -404.80524 260.03605 1.00967 113.23548 DYNA INTERN> 85.92658 105.37714 0.00000 34.11552 30.43648 DYNA EXTERN> -159.24800 -487.12874 0.00000 -268.33655 0.00000 DYNA PRESS> 0.00000 -75.49032 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 -405.81357 252.34449 -658.15806 305.62100 DYNA PROP> 21.49225 -403.24019 259.51781 2.57337 393.68347 DYNA INTERN> 89.32723 108.94775 0.00000 36.37636 34.65227 DYNA EXTERN> -172.93250 -482.80382 0.00000 -271.72535 0.00000 DYNA PRESS> 0.00000 -262.45564 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 -406.12124 245.78733 -651.90856 297.67944 DYNA PROP> 21.14535 -403.00251 252.66864 3.11873 556.50528 DYNA INTERN> 82.11817 103.31762 0.00000 37.70685 35.59370 DYNA EXTERN> -165.59810 -476.29153 0.00000 -268.75527 0.00000 DYNA PRESS> 0.00000 -371.00352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.12124 245.78733 -651.90856 297.67944 DYNA PROP> 21.14535 -403.76980 252.66864 2.35144 556.50528 DYNA INTERN> 82.11817 103.31762 0.00000 37.70685 35.59370 DYNA EXTERN> -165.59810 -476.29153 0.00000 -268.75527 0.00000 DYNA PRESS> 0.00000 -371.00352 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 -405.42439 239.03481 -644.45920 289.50129 DYNA PROP> 22.31711 -403.19619 246.84796 2.22820 432.97593 DYNA INTERN> 94.19775 104.88646 0.00000 37.33379 32.78938 DYNA EXTERN> -169.73984 -477.18989 0.00000 -266.73685 0.00000 DYNA PRESS> 0.00000 -288.65062 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 -405.27064 245.18786 -650.45851 296.95342 DYNA PROP> 22.72175 -402.89076 253.09887 2.37988 -8.24119 DYNA INTERN> 85.86489 115.31296 0.00000 43.95712 35.42119 DYNA EXTERN> -176.61411 -490.82753 0.00000 -263.57301 0.00000 DYNA PRESS> 0.00000 5.49413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27064 245.18786 -650.45851 296.95342 DYNA PROP> 22.72175 -403.24958 253.09887 2.02106 -8.24119 DYNA INTERN> 85.86489 115.31296 0.00000 43.95712 35.42119 DYNA EXTERN> -176.61411 -490.82753 0.00000 -263.57301 0.00000 DYNA PRESS> 0.00000 5.49413 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 -405.34478 250.27954 -655.62431 303.12008 DYNA PROP> 22.45625 -402.91048 258.16138 2.43430 746.05339 DYNA INTERN> 98.97906 90.55125 0.00000 32.70487 34.33680 DYNA EXTERN> -158.93240 -490.18630 0.00000 -263.07758 0.00000 DYNA PRESS> 0.00000 -497.36892 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 -405.62984 255.76571 -661.39556 309.76453 DYNA PROP> 21.92699 -402.95487 263.29820 2.67497 190.34152 DYNA INTERN> 80.60431 96.21716 0.00000 36.65765 36.82288 DYNA EXTERN> -162.35297 -486.27495 0.00000 -263.06964 0.00000 DYNA PRESS> 0.00000 -126.89435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62984 255.76571 -661.39556 309.76453 DYNA PROP> 21.92699 -404.85938 263.29820 0.77046 190.34152 DYNA INTERN> 80.60431 96.21716 0.00000 36.65765 36.82288 DYNA EXTERN> -162.35297 -486.27495 0.00000 -263.06964 0.00000 DYNA PRESS> 0.00000 -126.89435 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 -404.99777 244.24227 -649.24004 295.80818 DYNA PROP> 23.18605 -403.16476 252.49108 1.83301 631.96897 DYNA INTERN> 101.50898 104.31106 0.00000 31.23086 31.94941 DYNA EXTERN> -163.15573 -486.24395 0.00000 -268.84068 0.00000 DYNA PRESS> 0.00000 -421.31265 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 -405.71251 242.16927 -647.88178 293.29752 DYNA PROP> 21.53918 -403.09232 249.47489 2.62018 159.12556 DYNA INTERN> 87.70998 113.12398 0.00000 37.80084 32.92847 DYNA EXTERN> -163.35068 -483.77412 0.00000 -272.32026 0.00000 DYNA PRESS> 0.00000 -106.08371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.54197 245.06387 -650.60583 296.80324 AVER PROP> 21.79436 -403.04184 252.56292 2.50013 250.70602 AVER INTERN> 85.05388 108.42215 0.00000 34.85540 34.07029 AVER EXTERN> -162.33892 -483.34511 0.00000 -267.32352 0.00000 AVER PRESS> 0.00000 -167.13735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1370.00000 0.39764 7.64291 7.91048 9.25653 FLUC PROP> 0.74320 0.11672 7.41110 0.42669 254.65995 FLUC INTERN> 6.60624 7.13727 0.00000 4.52476 3.73196 FLUC EXTERN> 6.76812 6.86683 0.00000 3.14070 0.00000 FLUC PRESS> 0.00000 169.77330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.81274316E-05 3.81274316E-05 E AT STEP 0 : -403.06092 -403.06092 CORR. COEFFICIENT : 9.42984967E-02 9.42984967E-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> 685000 1370.00000 -405.71251 242.16927 -647.88178 293.29752 DYNA PROP> 21.53918 -402.01493 249.47489 3.69758 159.12556 DYNA INTERN> 87.70998 113.12398 0.00000 37.80084 32.92847 DYNA EXTERN> -163.35068 -483.77412 0.00000 -272.32026 0.00000 DYNA PRESS> 0.00000 -106.08371 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 -405.15822 248.95316 -654.11138 301.51366 DYNA PROP> 23.12053 -403.10684 256.93912 2.05138 569.37817 DYNA INTERN> 92.63073 110.06356 0.00000 30.86724 36.30464 DYNA EXTERN> -168.50601 -485.52227 0.00000 -269.94926 0.00000 DYNA PRESS> 0.00000 -379.58545 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 -406.40302 264.12195 -670.52497 319.88498 DYNA PROP> 20.74395 -402.86507 270.90762 3.53795 256.98947 DYNA INTERN> 82.04568 100.30715 0.00000 32.05414 28.81107 DYNA EXTERN> -163.00527 -480.27465 0.00000 -270.46309 0.00000 DYNA PRESS> 0.00000 -171.32632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.40302 264.12195 -670.52497 319.88498 DYNA PROP> 20.74395 -401.44919 270.90762 4.95384 256.98947 DYNA INTERN> 82.04568 100.30715 0.00000 32.05414 28.81107 DYNA EXTERN> -163.00527 -480.27465 0.00000 -270.46309 0.00000 DYNA PRESS> 0.00000 -171.32632 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 -404.89949 236.74564 -641.64512 286.72882 DYNA PROP> 22.68950 -403.01177 244.84763 1.88772 231.93850 DYNA INTERN> 89.25271 104.53622 0.00000 34.91098 39.66493 DYNA EXTERN> -157.38424 -485.58726 0.00000 -267.03846 0.00000 DYNA PRESS> 0.00000 -154.62567 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 -405.42843 253.47099 -658.89942 306.98533 DYNA PROP> 21.84506 -402.94817 260.98341 2.48025 107.84433 DYNA INTERN> 84.98727 112.60657 0.00000 28.37008 36.56112 DYNA EXTERN> -171.06897 -481.23497 0.00000 -269.12052 0.00000 DYNA PRESS> 0.00000 -71.89622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42843 253.47099 -658.89942 306.98533 DYNA PROP> 21.84506 -402.49837 260.98341 2.93006 107.84433 DYNA INTERN> 84.98727 112.60657 0.00000 28.37008 36.56112 DYNA EXTERN> -171.06897 -481.23497 0.00000 -269.12052 0.00000 DYNA PRESS> 0.00000 -71.89622 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 -405.21038 226.84830 -632.05869 274.74190 DYNA PROP> 22.57617 -403.14977 234.66351 2.06062 435.80174 DYNA INTERN> 90.64523 118.30617 0.00000 34.35430 38.47012 DYNA EXTERN> -163.65158 -478.03584 0.00000 -272.14707 0.00000 DYNA PRESS> 0.00000 -290.53449 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 -405.30771 244.64482 -649.95253 296.29573 DYNA PROP> 22.39866 -403.14845 252.40956 2.15926 -40.81513 DYNA INTERN> 90.72216 90.42895 0.00000 38.89388 41.47731 DYNA EXTERN> -146.77100 -496.63110 0.00000 -268.07272 0.00000 DYNA PRESS> 0.00000 27.21009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30771 244.64482 -649.95253 296.29573 DYNA PROP> 22.39866 -401.61877 252.40956 3.68894 -40.81513 DYNA INTERN> 90.72216 90.42895 0.00000 38.89388 41.47731 DYNA EXTERN> -146.77100 -496.63110 0.00000 -268.07272 0.00000 DYNA PRESS> 0.00000 27.21009 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 -406.17369 250.61238 -656.78607 303.52319 DYNA PROP> 20.86619 -403.18599 257.53361 2.98770 200.81896 DYNA INTERN> 82.67311 97.43673 0.00000 40.10897 35.62725 DYNA EXTERN> -154.33320 -489.65488 0.00000 -268.64404 0.00000 DYNA PRESS> 0.00000 -133.87931 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 -405.64520 246.11418 -651.75938 298.07531 DYNA PROP> 21.23776 -403.06084 253.44063 2.58436 348.25091 DYNA INTERN> 74.82068 100.60224 0.00000 39.32084 39.38251 DYNA EXTERN> -156.03597 -479.62332 0.00000 -270.22635 0.00000 DYNA PRESS> 0.00000 -232.16727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64520 246.11418 -651.75938 298.07531 DYNA PROP> 21.23776 -401.67727 253.44063 3.96793 348.25091 DYNA INTERN> 74.82068 100.60224 0.00000 39.32084 39.38251 DYNA EXTERN> -156.03597 -479.62332 0.00000 -270.22635 0.00000 DYNA PRESS> 0.00000 -232.16727 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 -405.51386 241.78468 -647.29854 292.83173 DYNA PROP> 21.97757 -402.96435 249.30876 2.54951 -259.83439 DYNA INTERN> 82.39514 103.75058 0.00000 33.64787 38.77969 DYNA EXTERN> -141.90299 -496.19323 0.00000 -267.77560 0.00000 DYNA PRESS> 0.00000 173.22293 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 -405.84585 262.30842 -668.15427 317.68857 DYNA PROP> 21.95191 -403.05930 270.02859 2.78656 286.18146 DYNA INTERN> 80.40600 105.20382 0.00000 32.39108 35.41981 DYNA EXTERN> -166.44178 -484.35540 0.00000 -270.77779 0.00000 DYNA PRESS> 0.00000 -190.78764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.58142 246.01897 -651.60040 297.96000 AVER PROP> 21.90344 -403.06864 253.55732 2.51279 244.12736 AVER INTERN> 85.31899 108.68982 0.00000 34.28153 35.31203 AVER EXTERN> -159.58245 -485.94118 0.00000 -269.67913 0.00000 AVER PRESS> 0.00000 -162.75157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1372.00000 0.43605 8.29940 8.59951 10.05161 FLUC PROP> 0.73984 0.09806 8.02589 0.47091 256.81463 FLUC INTERN> 6.67565 7.65190 0.00000 4.89112 3.90452 FLUC EXTERN> 7.81184 6.43299 0.00000 1.75510 0.00000 FLUC PRESS> 0.00000 171.20975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.00741041E-04 -1.00741041E-04 E AT STEP 0 : -403.01821 -403.01821 CORR. COEFFICIENT : -0.29655979 -0.29655979 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84585 262.30842 -668.15427 317.68857 DYNA PROP> 21.95191 -401.70407 270.02859 4.14178 286.18146 DYNA INTERN> 80.40600 105.20382 0.00000 32.39108 35.41981 DYNA EXTERN> -166.44178 -484.35540 0.00000 -270.77779 0.00000 DYNA PRESS> 0.00000 -190.78764 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 -405.49685 233.82152 -639.31837 283.18734 DYNA PROP> 22.18044 -402.97897 241.55774 2.51788 240.10164 DYNA INTERN> 83.31826 106.55154 0.00000 43.73416 36.48363 DYNA EXTERN> -147.83111 -495.41261 0.00000 -266.16223 0.00000 DYNA PRESS> 0.00000 -160.06776 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 -405.34980 236.60097 -641.95077 286.55361 DYNA PROP> 22.56700 -403.04084 244.44320 2.30896 -61.46298 DYNA INTERN> 99.35034 109.10844 0.00000 38.54405 31.58887 DYNA EXTERN> -166.83373 -485.38476 0.00000 -268.32398 0.00000 DYNA PRESS> 0.00000 40.97532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34980 236.60097 -641.95077 286.55361 DYNA PROP> 22.56700 -400.23852 244.44320 5.11128 -61.46298 DYNA INTERN> 99.35034 109.10844 0.00000 38.54405 31.58887 DYNA EXTERN> -166.83373 -485.38476 0.00000 -268.32398 0.00000 DYNA PRESS> 0.00000 40.97532 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 -405.77461 253.58920 -659.36382 307.12850 DYNA PROP> 21.46832 -403.11979 261.03336 2.65483 63.28841 DYNA INTERN> 69.90480 110.67371 0.00000 36.40266 40.63903 DYNA EXTERN> -157.66986 -489.66804 0.00000 -269.64611 0.00000 DYNA PRESS> 0.00000 -42.19228 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 -405.46887 245.20281 -650.67168 296.97153 DYNA PROP> 21.84269 -403.04337 252.67336 2.42550 91.51793 DYNA INTERN> 88.84653 105.30856 0.00000 37.28023 33.33202 DYNA EXTERN> -161.97764 -487.84736 0.00000 -265.61403 0.00000 DYNA PRESS> 0.00000 -61.01195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.46887 245.20281 -650.67168 296.97153 DYNA PROP> 21.84269 -404.45113 252.67336 1.01774 91.51793 DYNA INTERN> 88.84653 105.30856 0.00000 37.28023 33.33202 DYNA EXTERN> -161.97764 -487.84736 0.00000 -265.61403 0.00000 DYNA PRESS> 0.00000 -61.01195 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 -406.08782 245.66464 -651.75246 297.53085 DYNA PROP> 20.29913 -403.06521 252.67082 3.02261 417.15746 DYNA INTERN> 80.16589 109.99710 0.00000 42.49774 34.74497 DYNA EXTERN> -167.92780 -480.61723 0.00000 -270.61313 0.00000 DYNA PRESS> 0.00000 -278.10498 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 -405.50675 255.24388 -660.75064 309.13253 DYNA PROP> 21.05167 -403.03562 262.70427 2.47113 598.57499 DYNA INTERN> 83.17115 109.80588 0.00000 30.98565 31.76203 DYNA EXTERN> -155.63401 -492.95714 0.00000 -267.88420 0.00000 DYNA PRESS> 0.00000 -399.05000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.50675 255.24388 -660.75064 309.13253 DYNA PROP> 21.05167 -404.48305 262.70427 1.02370 598.57499 DYNA INTERN> 83.17115 109.80588 0.00000 30.98565 31.76203 DYNA EXTERN> -155.63401 -492.95714 0.00000 -267.88420 0.00000 DYNA PRESS> 0.00000 -399.05000 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 -405.26019 229.17554 -634.43573 277.56048 DYNA PROP> 21.77274 -403.03794 237.00719 2.22225 391.72576 DYNA INTERN> 87.75793 114.14428 0.00000 37.29897 35.89483 DYNA EXTERN> -163.11672 -479.02464 0.00000 -267.39038 0.00000 DYNA PRESS> 0.00000 -261.15050 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 -405.42947 254.24595 -659.67542 307.92390 DYNA PROP> 21.58705 -402.97292 262.01123 2.45655 167.18633 DYNA INTERN> 85.31245 116.92713 0.00000 26.67348 30.18982 DYNA EXTERN> -171.21690 -482.15225 0.00000 -265.40915 0.00000 DYNA PRESS> 0.00000 -111.45755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42947 254.24595 -659.67542 307.92390 DYNA PROP> 21.58705 -402.50176 262.01123 2.92771 167.18633 DYNA INTERN> 85.31245 116.92713 0.00000 26.67348 30.18982 DYNA EXTERN> -171.21690 -482.15225 0.00000 -265.40915 0.00000 DYNA PRESS> 0.00000 -111.45755 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 -405.71613 255.08856 -660.80469 308.94441 DYNA PROP> 21.16028 -403.07626 262.28129 2.63987 568.30181 DYNA INTERN> 84.15896 111.20354 0.00000 36.25668 36.07879 DYNA EXTERN> -166.50092 -492.57437 0.00000 -269.42738 0.00000 DYNA PRESS> 0.00000 -378.86787 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 -406.18275 254.31969 -660.50244 308.01321 DYNA PROP> 20.61709 -403.12134 261.21416 3.06140 -209.64599 DYNA INTERN> 75.67104 102.82166 0.00000 34.48126 32.92138 DYNA EXTERN> -146.30143 -491.03120 0.00000 -269.06514 0.00000 DYNA PRESS> 0.00000 139.76399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.56315 248.29911 -653.86226 300.72154 AVER PROP> 21.79078 -403.05252 255.83177 2.51063 247.32529 AVER INTERN> 86.28194 108.97469 0.00000 34.56146 35.58518 AVER EXTERN> -162.23666 -489.21692 0.00000 -267.81197 0.00000 AVER PRESS> 0.00000 -164.88353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1374.00000 0.36137 8.49937 8.72574 10.29381 FLUC PROP> 0.61331 0.08447 8.26088 0.38640 279.69920 FLUC INTERN> 6.36433 6.75416 0.00000 4.62512 3.91759 FLUC EXTERN> 7.48936 5.45497 0.00000 2.09055 0.00000 FLUC PRESS> 0.00000 186.46613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28878290E-05 2.28878290E-05 E AT STEP 0 : -403.06397 -403.06397 CORR. COEFFICIENT : 7.82216609E-02 7.82216609E-02 VELOCITIES HAVE BEEN SCALED - 0.99130 OLD TEMPERATURE - 308.0132 NEW TEMPERATURE - 302.6749 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.9390077 VELOCITY : -2.54145776E-14 -7.96172692E-15 -1.16142291E-02 ANGULAR MOMENTUM : 3.2741412 576.27807 1.02585243E-10 KINETIC ENERGY : 0.23721579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.07336 249.42908 -660.50244 302.09007 DYNA PROP> 20.61709 -408.77484 256.32255 2.29852 -210.14929 DYNA INTERN> 75.67104 102.82166 0.00000 34.48126 32.92138 DYNA EXTERN> -146.30143 -491.03120 0.00000 -269.06514 0.00000 DYNA PRESS> 0.00000 140.09953 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 -410.04865 237.53926 -647.58792 287.69000 DYNA PROP> 22.59557 -408.13566 245.67437 1.91299 2.39942 DYNA INTERN> 90.54666 112.34849 0.00000 38.90998 37.73195 DYNA EXTERN> -161.29532 -496.78952 0.00000 -269.04015 0.00000 DYNA PRESS> 0.00000 -1.59961 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 -410.95990 249.43176 -660.39166 302.09332 DYNA PROP> 21.41811 -408.06183 256.79788 2.89807 723.38656 DYNA INTERN> 82.41280 101.69903 0.00000 40.32185 37.59013 DYNA EXTERN> -163.39362 -489.97396 0.00000 -269.04789 0.00000 DYNA PRESS> 0.00000 -482.25771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.95990 249.43176 -660.39166 302.09332 DYNA PROP> 21.41811 -407.67997 256.79788 3.27993 723.38656 DYNA INTERN> 82.41280 101.69903 0.00000 40.32185 37.59013 DYNA EXTERN> -163.39362 -489.97396 0.00000 -269.04789 0.00000 DYNA PRESS> 0.00000 -482.25771 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 -410.38179 234.33961 -644.72140 283.81482 DYNA PROP> 22.66128 -408.18515 242.22482 2.19664 167.73588 DYNA INTERN> 95.68472 117.50712 0.00000 28.32111 31.07011 DYNA EXTERN> -163.14348 -485.17981 0.00000 -268.98118 0.00000 DYNA PRESS> 0.00000 -111.82392 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 -410.03276 237.38777 -647.42053 287.50652 DYNA PROP> 23.27762 -408.07759 245.59877 1.95517 436.51062 DYNA INTERN> 97.25345 111.63708 0.00000 26.62891 24.22982 DYNA EXTERN> -156.60412 -478.35275 0.00000 -272.21293 0.00000 DYNA PRESS> 0.00000 -291.00708 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> 687400 1374.80000 -410.03276 237.38777 -647.42053 287.50652 DYNA PROP> 23.27762 -404.97848 245.59877 5.05428 436.51062 DYNA INTERN> 97.25345 111.63708 0.00000 26.62891 24.22982 DYNA EXTERN> -156.60412 -478.35275 0.00000 -272.21293 0.00000 DYNA PRESS> 0.00000 -291.00708 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 -410.61209 252.91387 -663.52596 306.31058 DYNA PROP> 21.59989 -408.06288 260.36964 2.54921 7.89333 DYNA INTERN> 76.52547 112.59878 0.00000 29.95617 32.77544 DYNA EXTERN> -157.46243 -490.01151 0.00000 -267.90788 0.00000 DYNA PRESS> 0.00000 -5.26222 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 -409.62667 224.10961 -633.73628 271.42500 DYNA PROP> 23.24466 -408.00320 232.58125 1.62347 40.90279 DYNA INTERN> 90.78071 118.95489 0.00000 34.02909 35.76218 DYNA EXTERN> -168.22740 -475.69279 0.00000 -269.34296 0.00000 DYNA PRESS> 0.00000 -27.26853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62667 224.10961 -633.73628 271.42500 DYNA PROP> 23.24466 -406.82243 232.58125 2.80424 40.90279 DYNA INTERN> 90.78071 118.95489 0.00000 34.02909 35.76218 DYNA EXTERN> -168.22740 -475.69279 0.00000 -269.34296 0.00000 DYNA PRESS> 0.00000 -27.26853 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 -410.16008 235.27765 -645.43772 284.95090 DYNA PROP> 22.36692 -408.04474 243.50930 2.11534 136.50209 DYNA INTERN> 81.66617 110.63394 0.00000 30.53376 37.69163 DYNA EXTERN> -156.82213 -476.24004 0.00000 -272.90105 0.00000 DYNA PRESS> 0.00000 -91.00140 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 -410.42106 240.09222 -650.51328 290.78195 DYNA PROP> 22.76222 -408.24613 248.21371 2.17493 652.88694 DYNA INTERN> 92.17124 108.44175 0.00000 32.99996 27.22687 DYNA EXTERN> -152.91921 -483.89259 0.00000 -274.54129 0.00000 DYNA PRESS> 0.00000 -435.25796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.42106 240.09222 -650.51328 290.78195 DYNA PROP> 22.76222 -407.73831 248.21371 2.68275 652.88694 DYNA INTERN> 92.17124 108.44175 0.00000 32.99996 27.22687 DYNA EXTERN> -152.91921 -483.89259 0.00000 -274.54129 0.00000 DYNA PRESS> 0.00000 -435.25796 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 -411.01685 244.72322 -655.74007 296.39068 DYNA PROP> 21.31598 -408.00934 251.92421 3.00751 -348.67684 DYNA INTERN> 80.20060 108.25704 0.00000 28.26730 32.82019 DYNA EXTERN> -153.30850 -479.56303 0.00000 -272.41368 0.00000 DYNA PRESS> 0.00000 232.45123 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 -410.93862 242.26075 -653.19937 293.40832 DYNA PROP> 21.66217 -408.02607 249.55888 2.91255 345.96976 DYNA INTERN> 92.48879 94.23607 0.00000 44.41160 32.58645 DYNA EXTERN> -157.70605 -487.96759 0.00000 -271.24863 0.00000 DYNA PRESS> 0.00000 -230.64651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.63014 243.66026 -654.29040 295.10330 AVER PROP> 21.89217 -408.08972 251.28178 2.54043 258.78139 AVER INTERN> 85.32691 109.70365 0.00000 32.71831 32.43153 AVER EXTERN> -160.41883 -483.21844 0.00000 -270.83353 0.00000 AVER PRESS> 0.00000 -172.52093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1376.00000 0.38068 7.93706 8.19699 9.61278 FLUC PROP> 0.65896 0.08844 7.67887 0.40664 235.46579 FLUC INTERN> 6.39465 6.67249 0.00000 3.90606 3.84000 FLUC EXTERN> 6.20886 7.61743 0.00000 2.35610 0.00000 FLUC PRESS> 0.00000 156.97719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.59655503E-04 1.59655503E-04 E AT STEP 0 : -408.16963 -408.16963 CORR. COEFFICIENT : 0.52110112 0.52110112 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.93862 242.26075 -653.19937 293.40832 DYNA PROP> 21.66217 -408.55880 249.55888 2.37982 345.96976 DYNA INTERN> 92.48879 94.23607 0.00000 44.41160 32.58645 DYNA EXTERN> -157.70605 -487.96759 0.00000 -271.24863 0.00000 DYNA PRESS> 0.00000 -230.64651 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 -410.71454 237.05509 -647.76963 287.10361 DYNA PROP> 21.38385 -408.00097 244.33847 2.71357 658.30365 DYNA INTERN> 87.91979 112.24516 0.00000 34.60695 32.17325 DYNA EXTERN> -158.54211 -485.91556 0.00000 -270.25712 0.00000 DYNA PRESS> 0.00000 -438.86910 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 -410.35742 240.73042 -651.08783 291.55489 DYNA PROP> 21.66991 -407.84846 248.11920 2.50895 274.25199 DYNA INTERN> 81.57958 113.49052 0.00000 37.72319 31.54682 DYNA EXTERN> -158.32968 -487.68504 0.00000 -269.41322 0.00000 DYNA PRESS> 0.00000 -182.83466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.35742 240.73042 -651.08783 291.55489 DYNA PROP> 21.66991 -407.84437 248.11920 2.51305 274.25199 DYNA INTERN> 81.57958 113.49052 0.00000 37.72319 31.54682 DYNA EXTERN> -158.32968 -487.68504 0.00000 -269.41322 0.00000 DYNA PRESS> 0.00000 -182.83466 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 -409.97334 251.07925 -661.05259 304.08863 DYNA PROP> 22.06587 -407.98062 258.82013 1.99272 176.96381 DYNA INTERN> 91.44171 104.13909 0.00000 37.44833 32.68573 DYNA EXTERN> -171.15496 -483.57624 0.00000 -272.03627 0.00000 DYNA PRESS> 0.00000 -117.97588 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 -411.01633 257.54640 -668.56273 311.92117 DYNA PROP> 20.44758 -407.98158 264.26397 3.03476 -225.59684 DYNA INTERN> 70.74863 115.72022 0.00000 31.86761 29.75139 DYNA EXTERN> -155.24419 -489.94536 0.00000 -271.46103 0.00000 DYNA PRESS> 0.00000 150.39789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.01633 257.54640 -668.56273 311.92117 DYNA PROP> 20.44758 -408.03890 264.26397 2.97743 -225.59684 DYNA INTERN> 70.74863 115.72022 0.00000 31.86761 29.75139 DYNA EXTERN> -155.24419 -489.94536 0.00000 -271.46103 0.00000 DYNA PRESS> 0.00000 150.39789 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 -411.11389 244.44191 -655.55580 296.04998 DYNA PROP> 20.52785 -408.04837 251.21047 3.06552 714.26262 DYNA INTERN> 80.13783 116.59111 0.00000 36.79074 30.30232 DYNA EXTERN> -173.04919 -475.54925 0.00000 -270.77937 0.00000 DYNA PRESS> 0.00000 -476.17508 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 -410.53226 238.83791 -649.37017 289.26283 DYNA PROP> 22.02860 -407.96576 246.06183 2.56650 584.84955 DYNA INTERN> 91.00470 108.69787 0.00000 34.98634 30.93427 DYNA EXTERN> -166.41882 -479.40927 0.00000 -269.16526 0.00000 DYNA PRESS> 0.00000 -389.89970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.53226 238.83791 -649.37017 289.26283 DYNA PROP> 22.02860 -408.45798 246.06183 2.07428 584.84955 DYNA INTERN> 91.00470 108.69787 0.00000 34.98634 30.93427 DYNA EXTERN> -166.41882 -479.40927 0.00000 -269.16526 0.00000 DYNA PRESS> 0.00000 -389.89970 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 -410.32330 232.99236 -643.31566 282.18313 DYNA PROP> 21.82231 -408.00102 240.47621 2.32228 295.01621 DYNA INTERN> 86.66125 112.60177 0.00000 39.43894 39.13410 DYNA EXTERN> -169.13916 -480.22148 0.00000 -271.79109 0.00000 DYNA PRESS> 0.00000 -196.67748 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 -410.63449 254.66250 -665.29699 308.42840 DYNA PROP> 21.44509 -407.86187 261.73175 2.77262 328.12862 DYNA INTERN> 78.29053 110.15761 0.00000 32.54179 37.51038 DYNA EXTERN> -164.34877 -486.68453 0.00000 -272.76400 0.00000 DYNA PRESS> 0.00000 -218.75242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.63449 254.66250 -665.29699 308.42840 DYNA PROP> 21.44509 -407.28833 261.73175 3.34616 328.12862 DYNA INTERN> 78.29053 110.15761 0.00000 32.54179 37.51038 DYNA EXTERN> -164.34877 -486.68453 0.00000 -272.76400 0.00000 DYNA PRESS> 0.00000 -218.75242 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 -410.09021 240.23304 -650.32325 290.95251 DYNA PROP> 22.71350 -407.93102 247.96064 2.15918 648.12003 DYNA INTERN> 90.19931 105.46745 0.00000 40.92548 30.56750 DYNA EXTERN> -166.30945 -479.27138 0.00000 -271.90216 0.00000 DYNA PRESS> 0.00000 -432.08002 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 -410.77041 256.44204 -667.21246 310.58365 DYNA PROP> 21.31356 -407.98396 263.59362 2.78645 -213.55269 DYNA INTERN> 71.48339 110.74592 0.00000 33.88735 37.86474 DYNA EXTERN> -158.24421 -491.76406 0.00000 -271.18560 0.00000 DYNA PRESS> 0.00000 142.36846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.44952 245.22031 -655.66983 296.99271 AVER PROP> 21.66997 -407.98248 252.62102 2.46704 243.12416 AVER INTERN> 84.04227 108.50770 0.00000 34.46848 33.53597 AVER EXTERN> -161.70287 -483.83802 0.00000 -270.68335 0.00000 AVER PRESS> 0.00000 -162.08278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1378.00000 0.39490 8.38720 8.63541 10.15796 FLUC PROP> 0.65859 0.07754 8.13542 0.42421 274.06300 FLUC INTERN> 6.08263 6.93668 0.00000 3.42439 4.09024 FLUC EXTERN> 6.79904 5.54358 0.00000 1.95991 0.00000 FLUC PRESS> 0.00000 182.70867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.34660932E-05 9.34660932E-05 E AT STEP 0 : -408.02926 -408.02926 CORR. COEFFICIENT : 0.34794459 0.34794459 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.77041 256.44204 -667.21246 310.58365 DYNA PROP> 21.31356 -408.00367 263.59362 2.76675 -213.55269 DYNA INTERN> 71.48339 110.74592 0.00000 33.88735 37.86474 DYNA EXTERN> -158.24421 -491.76406 0.00000 -271.18560 0.00000 DYNA PRESS> 0.00000 142.36846 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 -410.72012 251.49756 -662.21768 304.59525 DYNA PROP> 20.90259 -408.11858 258.85084 2.60154 78.93332 DYNA INTERN> 74.50513 120.14989 0.00000 34.61799 37.10438 DYNA EXTERN> -175.43950 -476.77459 0.00000 -276.38099 0.00000 DYNA PRESS> 0.00000 -52.62221 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 -410.51810 255.26946 -665.78755 309.16350 DYNA PROP> 21.55085 -408.04447 262.81194 2.47363 323.83057 DYNA INTERN> 81.73979 107.74087 0.00000 36.50304 32.40473 DYNA EXTERN> -163.27409 -490.76131 0.00000 -270.14059 0.00000 DYNA PRESS> 0.00000 -215.88704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.51810 255.26946 -665.78755 309.16350 DYNA PROP> 21.55085 -410.55929 262.81194 -0.04120 323.83057 DYNA INTERN> 81.73979 107.74087 0.00000 36.50304 32.40473 DYNA EXTERN> -163.27409 -490.76131 0.00000 -270.14059 0.00000 DYNA PRESS> 0.00000 -215.88704 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 -410.51670 245.91312 -656.42981 297.83179 DYNA PROP> 21.74154 -407.88836 253.35675 2.62834 312.37347 DYNA INTERN> 85.55758 93.82105 0.00000 34.63010 31.38789 DYNA EXTERN> -160.00346 -468.33837 0.00000 -273.48461 0.00000 DYNA PRESS> 0.00000 -208.24898 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 -409.78199 236.56344 -646.34543 286.50815 DYNA PROP> 22.87857 -408.01924 244.70705 1.76275 211.36575 DYNA INTERN> 92.12299 102.04860 0.00000 36.29852 33.64797 DYNA EXTERN> -150.20892 -492.32203 0.00000 -267.93255 0.00000 DYNA PRESS> 0.00000 -140.91050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.78199 236.56344 -646.34543 286.50815 DYNA PROP> 22.87857 -408.95120 244.70705 0.83079 211.36575 DYNA INTERN> 92.12299 102.04860 0.00000 36.29852 33.64797 DYNA EXTERN> -150.20892 -492.32203 0.00000 -267.93255 0.00000 DYNA PRESS> 0.00000 -140.91050 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 -410.63458 245.10807 -655.74265 296.85678 DYNA PROP> 21.84614 -408.11608 252.50703 2.51850 258.70234 DYNA INTERN> 85.28671 97.69432 0.00000 33.27120 41.96968 DYNA EXTERN> -161.35341 -477.47943 0.00000 -275.13172 0.00000 DYNA PRESS> 0.00000 -172.46823 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 -410.22163 238.69218 -648.91381 289.08633 DYNA PROP> 22.24812 -408.22389 246.41522 1.99774 360.75164 DYNA INTERN> 86.80701 108.91811 0.00000 36.72514 33.13949 DYNA EXTERN> -163.26640 -478.44524 0.00000 -272.79191 0.00000 DYNA PRESS> 0.00000 -240.50109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22163 238.69218 -648.91381 289.08633 DYNA PROP> 22.24812 -408.14000 246.41522 2.08163 360.75164 DYNA INTERN> 86.80701 108.91811 0.00000 36.72514 33.13949 DYNA EXTERN> -163.26640 -478.44524 0.00000 -272.79191 0.00000 DYNA PRESS> 0.00000 -240.50109 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 -411.53526 260.52467 -672.05993 315.52823 DYNA PROP> 20.23949 -408.17691 267.01884 3.35834 242.96657 DYNA INTERN> 72.65376 103.27323 0.00000 39.46579 32.43118 DYNA EXTERN> -159.76480 -487.18391 0.00000 -272.93517 0.00000 DYNA PRESS> 0.00000 -161.97771 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 -410.29572 246.44789 -656.74361 298.47947 DYNA PROP> 22.05451 -408.19996 254.12880 2.09576 324.77823 DYNA INTERN> 81.47688 103.32775 0.00000 30.68935 36.27458 DYNA EXTERN> -161.50076 -472.82644 0.00000 -274.18498 0.00000 DYNA PRESS> 0.00000 -216.51882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29572 246.44789 -656.74361 298.47947 DYNA PROP> 22.05451 -407.89822 254.12880 2.39750 324.77823 DYNA INTERN> 81.47688 103.32775 0.00000 30.68935 36.27458 DYNA EXTERN> -161.50076 -472.82644 0.00000 -274.18498 0.00000 DYNA PRESS> 0.00000 -216.51882 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 -410.50289 237.21512 -647.71801 287.29742 DYNA PROP> 21.95680 -408.25919 244.87866 2.24370 446.80588 DYNA INTERN> 89.61622 113.10062 0.00000 34.35925 37.43096 DYNA EXTERN> -169.58552 -475.06430 0.00000 -277.57525 0.00000 DYNA PRESS> 0.00000 -297.87059 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 -410.88085 255.48174 -666.36260 309.42061 DYNA PROP> 21.13104 -407.98102 262.79608 2.89984 769.53654 DYNA INTERN> 72.73829 105.06784 0.00000 34.21989 33.13573 DYNA EXTERN> -168.71564 -465.13342 0.00000 -277.67528 0.00000 DYNA PRESS> 0.00000 -513.02436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.57386 246.20513 -656.77899 298.18546 AVER PROP> 21.70661 -408.09782 253.63272 2.47604 261.21089 AVER INTERN> 83.61438 106.57929 0.00000 35.46196 32.68070 AVER EXTERN> -161.00941 -480.94154 0.00000 -273.16436 0.00000 AVER PRESS> 0.00000 -174.14059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1380.00000 0.45762 8.96988 9.26825 10.86365 FLUC PROP> 0.73073 0.11442 8.69308 0.49142 240.90608 FLUC INTERN> 6.18670 6.98234 0.00000 4.15714 4.05581 FLUC EXTERN> 7.82479 8.22872 0.00000 2.15505 0.00000 FLUC PRESS> 0.00000 160.60405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.00798647E-04 -2.00798647E-04 E AT STEP 0 : -407.99732 -407.99732 CORR. COEFFICIENT : -0.50658247 -0.50658247 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.88085 255.48174 -666.36260 309.42061 DYNA PROP> 21.13104 -407.48382 262.79608 3.39704 769.53654 DYNA INTERN> 72.73829 105.06784 0.00000 34.21989 33.13573 DYNA EXTERN> -168.71564 -465.13342 0.00000 -277.67528 0.00000 DYNA PRESS> 0.00000 -513.02436 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 -410.44041 233.43831 -643.87872 282.72323 DYNA PROP> 21.68309 -408.10256 240.89608 2.33784 180.73782 DYNA INTERN> 87.59790 110.29287 0.00000 40.67932 36.78785 DYNA EXTERN> -152.09746 -494.30681 0.00000 -272.83239 0.00000 DYNA PRESS> 0.00000 -120.49188 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 -410.74992 248.35848 -659.10839 300.79343 DYNA PROP> 21.30669 -408.05477 255.60876 2.69515 -63.27597 DYNA INTERN> 84.94827 98.62142 0.00000 29.02506 30.74593 DYNA EXTERN> -152.13093 -476.77219 0.00000 -273.54596 0.00000 DYNA PRESS> 0.00000 42.18398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.74992 248.35848 -659.10839 300.79343 DYNA PROP> 21.30669 -407.81457 255.60876 2.93535 -63.27597 DYNA INTERN> 84.94827 98.62142 0.00000 29.02506 30.74593 DYNA EXTERN> -152.13093 -476.77219 0.00000 -273.54596 0.00000 DYNA PRESS> 0.00000 42.18398 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 -410.16899 243.62855 -653.79754 295.06489 DYNA PROP> 22.55493 -408.30812 251.69238 1.86087 565.69559 DYNA INTERN> 89.80848 104.08047 0.00000 28.59653 33.25216 DYNA EXTERN> -162.78566 -469.91595 0.00000 -276.83357 0.00000 DYNA PRESS> 0.00000 -377.13039 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 -410.76748 239.85918 -650.62666 290.49971 DYNA PROP> 21.23713 -408.13083 247.12393 2.63665 -33.23903 DYNA INTERN> 85.30249 104.80481 0.00000 42.72333 32.59081 DYNA EXTERN> -151.99619 -489.52301 0.00000 -274.52891 0.00000 DYNA PRESS> 0.00000 22.15935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.76748 239.85918 -650.62666 290.49971 DYNA PROP> 21.23713 -406.99776 247.12393 3.76973 -33.23903 DYNA INTERN> 85.30249 104.80481 0.00000 42.72333 32.59081 DYNA EXTERN> -151.99619 -489.52301 0.00000 -274.52891 0.00000 DYNA PRESS> 0.00000 22.15935 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 -410.51756 239.48004 -649.99760 290.04053 DYNA PROP> 22.19649 -408.21729 247.21286 2.30027 395.67158 DYNA INTERN> 81.26091 109.86906 0.00000 38.21423 34.27011 DYNA EXTERN> -162.11670 -472.59236 0.00000 -278.90286 0.00000 DYNA PRESS> 0.00000 -263.78106 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 -411.57006 255.12208 -666.69214 308.98500 DYNA PROP> 20.25973 -408.12950 261.77961 3.44056 331.97343 DYNA INTERN> 69.97397 99.55258 0.00000 34.19964 28.64600 DYNA EXTERN> -138.98657 -483.73363 0.00000 -276.34412 0.00000 DYNA PRESS> 0.00000 -221.31562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.57006 255.12208 -666.69214 308.98500 DYNA PROP> 20.25973 -408.66346 261.77961 2.90660 331.97343 DYNA INTERN> 69.97397 99.55258 0.00000 34.19964 28.64600 DYNA EXTERN> -138.98657 -483.73363 0.00000 -276.34412 0.00000 DYNA PRESS> 0.00000 -221.31562 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 -411.21815 246.73261 -657.95077 298.82431 DYNA PROP> 21.56157 -408.17186 253.80816 3.04630 779.95808 DYNA INTERN> 90.80474 104.37476 0.00000 31.92834 33.62863 DYNA EXTERN> -162.53595 -482.83355 0.00000 -273.31773 0.00000 DYNA PRESS> 0.00000 -519.97206 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 -411.16395 244.24614 -655.41009 295.81287 DYNA PROP> 21.15086 -408.31775 251.37951 2.84620 519.78190 DYNA INTERN> 80.20596 101.06992 0.00000 37.72293 29.89684 DYNA EXTERN> -161.21314 -465.64345 0.00000 -277.44916 0.00000 DYNA PRESS> 0.00000 -346.52126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.16395 244.24614 -655.41009 295.81287 DYNA PROP> 21.15086 -410.33260 251.37951 0.83135 519.78190 DYNA INTERN> 80.20596 101.06992 0.00000 37.72293 29.89684 DYNA EXTERN> -161.21314 -465.64345 0.00000 -277.44916 0.00000 DYNA PRESS> 0.00000 -346.52126 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 -411.21723 248.81997 -660.03720 301.35236 DYNA PROP> 21.47820 -408.24125 255.94839 2.97598 258.94507 DYNA INTERN> 81.31557 107.04655 0.00000 38.65389 23.00782 DYNA EXTERN> -151.53960 -480.34099 0.00000 -278.18043 0.00000 DYNA PRESS> 0.00000 -172.63005 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 -410.21136 243.61890 -653.83026 295.05320 DYNA PROP> 22.50883 -408.14827 251.46061 2.06310 73.42926 DYNA INTERN> 90.39408 111.72246 0.00000 29.05908 29.19707 DYNA EXTERN> -158.76943 -481.27754 0.00000 -274.15598 0.00000 DYNA PRESS> 0.00000 -48.95284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.68402 242.82577 -653.50979 294.09263 AVER PROP> 21.87313 -408.18354 250.32877 2.50048 252.92282 AVER INTERN> 84.62771 106.93213 0.00000 35.66161 32.26900 AVER EXTERN> -157.81198 -479.53328 0.00000 -275.65497 0.00000 AVER PRESS> 0.00000 -168.61522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1382.00000 0.42463 8.18304 8.47482 9.91070 FLUC PROP> 0.69158 0.08996 7.94493 0.45332 234.03874 FLUC INTERN> 6.33810 6.27705 0.00000 4.20550 3.82141 FLUC EXTERN> 6.07306 7.30306 0.00000 2.04712 0.00000 FLUC PRESS> 0.00000 156.02582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93485005E-04 -1.93485005E-04 E AT STEP 0 : -408.08670 -408.08670 CORR. COEFFICIENT : -0.62088142 -0.62088142 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21136 243.61890 -653.83026 295.05320 DYNA PROP> 22.50883 -407.01075 251.46061 3.20062 73.42926 DYNA INTERN> 90.39408 111.72246 0.00000 29.05908 29.19707 DYNA EXTERN> -158.76943 -481.27754 0.00000 -274.15598 0.00000 DYNA PRESS> 0.00000 -48.95284 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 -410.70294 248.95161 -659.65455 301.51179 DYNA PROP> 21.53193 -408.30104 256.29798 2.40190 409.30982 DYNA INTERN> 88.12898 116.98426 0.00000 34.11260 22.36893 DYNA EXTERN> -166.19773 -475.38954 0.00000 -279.66204 0.00000 DYNA PRESS> 0.00000 -272.87321 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 -410.65218 243.21871 -653.87089 294.56852 DYNA PROP> 22.41051 -408.19534 250.83478 2.45684 790.07730 DYNA INTERN> 86.88761 114.09937 0.00000 29.64306 34.71948 DYNA EXTERN> -162.43813 -479.20134 0.00000 -277.58094 0.00000 DYNA PRESS> 0.00000 -526.71820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.65218 243.21871 -653.87089 294.56852 DYNA PROP> 22.41051 -405.78097 250.83478 4.87121 790.07730 DYNA INTERN> 86.88761 114.09937 0.00000 29.64306 34.71948 DYNA EXTERN> -162.43813 -479.20134 0.00000 -277.58094 0.00000 DYNA PRESS> 0.00000 -526.71820 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 -409.71923 226.26525 -635.98449 274.03575 DYNA PROP> 23.64027 -408.19868 234.63957 1.52056 405.65883 DYNA INTERN> 96.96144 111.27623 0.00000 34.56385 36.94866 DYNA EXTERN> -159.96617 -480.20728 0.00000 -275.56121 0.00000 DYNA PRESS> 0.00000 -270.43922 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 -410.44603 257.56973 -668.01576 311.94942 DYNA PROP> 21.85106 -408.19794 264.88944 2.24809 641.19411 DYNA INTERN> 88.29713 97.79913 0.00000 33.84053 26.83731 DYNA EXTERN> -167.17220 -470.25451 0.00000 -277.36315 0.00000 DYNA PRESS> 0.00000 -427.46274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.44603 257.56973 -668.01576 311.94942 DYNA PROP> 21.85106 -409.31585 264.88944 1.13018 641.19411 DYNA INTERN> 88.29713 97.79913 0.00000 33.84053 26.83731 DYNA EXTERN> -167.17220 -470.25451 0.00000 -277.36315 0.00000 DYNA PRESS> 0.00000 -427.46274 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 -410.93951 253.92586 -664.86536 307.53623 DYNA PROP> 21.34510 -408.03545 260.81212 2.90405 65.33520 DYNA INTERN> 83.68207 116.69067 0.00000 29.44384 31.18001 DYNA EXTERN> -159.80172 -493.67489 0.00000 -272.38534 0.00000 DYNA PRESS> 0.00000 -43.55680 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 -409.80968 247.05717 -656.86685 299.21739 DYNA PROP> 22.28535 -407.99748 254.76894 1.81220 -24.78848 DYNA INTERN> 83.63047 107.58776 0.00000 35.67901 35.61935 DYNA EXTERN> -161.14463 -485.52227 0.00000 -272.71653 0.00000 DYNA PRESS> 0.00000 16.52565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.80968 247.05717 -656.86685 299.21739 DYNA PROP> 22.28535 -407.89194 254.76894 1.91774 -24.78848 DYNA INTERN> 83.63047 107.58776 0.00000 35.67901 35.61935 DYNA EXTERN> -161.14463 -485.52227 0.00000 -272.71653 0.00000 DYNA PRESS> 0.00000 16.52565 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 -409.80163 237.57170 -647.37333 287.72929 DYNA PROP> 21.85451 -408.01493 245.08013 1.78670 58.43029 DYNA INTERN> 81.75992 98.84212 0.00000 43.89811 34.69376 DYNA EXTERN> -147.87573 -486.84631 0.00000 -271.84520 0.00000 DYNA PRESS> 0.00000 -38.95353 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 -410.45809 248.10337 -658.56147 300.48447 DYNA PROP> 21.10232 -407.90410 255.07256 2.55400 318.63578 DYNA INTERN> 78.29388 106.89682 0.00000 38.53926 36.59626 DYNA EXTERN> -159.68981 -486.47079 0.00000 -272.72708 0.00000 DYNA PRESS> 0.00000 -212.42385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45809 248.10337 -658.56147 300.48447 DYNA PROP> 21.10232 -406.98055 255.07256 3.47754 318.63578 DYNA INTERN> 78.29388 106.89682 0.00000 38.53926 36.59626 DYNA EXTERN> -159.68981 -486.47079 0.00000 -272.72708 0.00000 DYNA PRESS> 0.00000 -212.42385 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 -409.88798 251.42206 -661.31004 304.50382 DYNA PROP> 21.45101 -407.88787 258.78286 2.00011 265.32716 DYNA INTERN> 75.71781 108.39176 0.00000 33.38624 36.92467 DYNA EXTERN> -169.20291 -476.78817 0.00000 -269.73944 0.00000 DYNA PRESS> 0.00000 -176.88478 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 -410.47835 255.14884 -665.62719 309.01741 DYNA PROP> 21.11438 -408.06334 262.12867 2.41501 466.70233 DYNA INTERN> 87.97822 95.65467 0.00000 33.52042 33.89901 DYNA EXTERN> -155.46013 -488.42699 0.00000 -272.79237 0.00000 DYNA PRESS> 0.00000 -311.13489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.47704 246.38352 -656.86056 298.40151 AVER PROP> 21.57697 -408.05996 253.63452 2.41708 249.47788 AVER INTERN> 81.96726 107.45669 0.00000 35.23976 34.67877 AVER EXTERN> -161.10368 -481.16958 0.00000 -273.92977 0.00000 AVER PRESS> 0.00000 -166.31859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1384.00000 0.44540 9.01010 9.24736 10.91236 FLUC PROP> 0.72990 0.13202 8.73433 0.45218 259.68779 FLUC INTERN> 6.46955 6.60886 0.00000 4.78282 4.21566 FLUC EXTERN> 6.74744 6.73867 0.00000 2.96688 0.00000 FLUC PRESS> 0.00000 173.12519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.61067613E-04 3.61067613E-04 E AT STEP 0 : -408.24068 -408.24068 CORR. COEFFICIENT : 0.78949196 0.78949196 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.47835 255.14884 -665.62719 309.01741 DYNA PROP> 21.11438 -408.45317 262.12867 2.02519 466.70233 DYNA INTERN> 87.97822 95.65467 0.00000 33.52042 33.89901 DYNA EXTERN> -155.46013 -488.42699 0.00000 -272.79237 0.00000 DYNA PRESS> 0.00000 -311.13489 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 -410.50189 241.44419 -651.94607 292.41935 DYNA PROP> 20.84414 -408.13791 248.26847 2.36397 331.28582 DYNA INTERN> 77.28917 116.93665 0.00000 35.34917 39.41283 DYNA EXTERN> -164.65511 -480.27215 0.00000 -276.00664 0.00000 DYNA PRESS> 0.00000 -220.85721 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 -410.61864 240.58638 -651.20502 291.38045 DYNA PROP> 20.71462 -408.13497 247.23702 2.48367 313.51119 DYNA INTERN> 83.84342 113.04475 0.00000 32.86488 32.56962 DYNA EXTERN> -158.35793 -478.11778 0.00000 -277.05199 0.00000 DYNA PRESS> 0.00000 -209.00746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.61864 240.58638 -651.20502 291.38045 DYNA PROP> 20.71462 -409.08516 247.23702 1.53348 313.51119 DYNA INTERN> 83.84342 113.04475 0.00000 32.86488 32.56962 DYNA EXTERN> -158.35793 -478.11778 0.00000 -277.05199 0.00000 DYNA PRESS> 0.00000 -209.00746 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 -410.22162 241.23229 -651.45391 292.16272 DYNA PROP> 21.17908 -407.96804 248.36356 2.25357 540.88932 DYNA INTERN> 82.43215 112.22704 0.00000 37.19467 33.97364 DYNA EXTERN> -155.13764 -488.13388 0.00000 -274.00988 0.00000 DYNA PRESS> 0.00000 -360.59288 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 -410.59571 267.34351 -677.93922 323.78670 DYNA PROP> 20.86723 -407.77534 273.94628 2.82038 149.81140 DYNA INTERN> 75.73001 95.78338 0.00000 32.78923 24.41345 DYNA EXTERN> -160.73334 -478.17110 0.00000 -267.75086 0.00000 DYNA PRESS> 0.00000 -99.87426 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> 692400 1384.80000 -410.59571 267.34351 -677.93922 323.78670 DYNA PROP> 20.86723 -408.43769 273.94628 2.15802 149.81140 DYNA INTERN> 75.73001 95.78338 0.00000 32.78923 24.41345 DYNA EXTERN> -160.73334 -478.17110 0.00000 -267.75086 0.00000 DYNA PRESS> 0.00000 -99.87426 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 -409.93372 232.64302 -642.57674 281.76003 DYNA PROP> 21.82504 -407.91602 239.90735 2.01770 398.85943 DYNA INTERN> 86.37288 107.40823 0.00000 39.05674 37.40995 DYNA EXTERN> -171.27746 -471.35344 0.00000 -270.19363 0.00000 DYNA PRESS> 0.00000 -265.90629 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 -410.26350 249.36230 -659.62580 302.00919 DYNA PROP> 21.09138 -408.03087 256.35492 2.23263 -181.88850 DYNA INTERN> 79.50418 92.30501 0.00000 35.58318 36.51942 DYNA EXTERN> -150.00240 -481.52475 0.00000 -272.01044 0.00000 DYNA PRESS> 0.00000 121.25900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.26350 249.36230 -659.62580 302.00919 DYNA PROP> 21.09138 -407.21188 256.35492 3.05162 -181.88850 DYNA INTERN> 79.50418 92.30501 0.00000 35.58318 36.51942 DYNA EXTERN> -150.00240 -481.52475 0.00000 -272.01044 0.00000 DYNA PRESS> 0.00000 121.25900 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 -409.95577 243.53919 -653.49496 294.95666 DYNA PROP> 20.84287 -408.17714 250.75521 1.77863 216.26405 DYNA INTERN> 72.87222 101.40335 0.00000 39.30363 39.05281 DYNA EXTERN> -143.27409 -489.04760 0.00000 -273.80527 0.00000 DYNA PRESS> 0.00000 -144.17603 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 -409.94434 244.89811 -654.84246 296.60250 DYNA PROP> 21.01519 -408.14049 251.95384 1.80385 337.29461 DYNA INTERN> 75.26161 105.55346 0.00000 42.13675 41.82289 DYNA EXTERN> -163.39967 -481.81738 0.00000 -274.40011 0.00000 DYNA PRESS> 0.00000 -224.86307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94434 244.89811 -654.84246 296.60250 DYNA PROP> 21.01519 -408.87663 251.95384 1.06772 337.29461 DYNA INTERN> 75.26161 105.55346 0.00000 42.13675 41.82289 DYNA EXTERN> -163.39967 -481.81738 0.00000 -274.40011 0.00000 DYNA PRESS> 0.00000 -224.86307 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 -410.10201 249.03667 -659.13868 301.61480 DYNA PROP> 21.12743 -407.91609 256.09029 2.18592 540.73760 DYNA INTERN> 81.30156 113.05944 0.00000 44.36301 27.19630 DYNA EXTERN> -169.78774 -487.11113 0.00000 -268.16011 0.00000 DYNA PRESS> 0.00000 -360.49174 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 -410.48307 251.85885 -662.34192 305.03282 DYNA PROP> 20.68900 -407.82174 258.60411 2.66133 369.76470 DYNA INTERN> 77.32551 105.50764 0.00000 36.49996 31.60125 DYNA EXTERN> -157.59744 -488.73511 0.00000 -266.94374 0.00000 DYNA PRESS> 0.00000 -246.50980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.33126 244.98839 -655.31965 296.71183 AVER PROP> 20.96508 -408.02185 251.91440 2.30941 267.15762 AVER INTERN> 80.43686 105.97563 0.00000 37.49726 35.11304 AVER EXTERN> -161.58895 -480.44702 0.00000 -272.30647 0.00000 AVER PRESS> 0.00000 -178.10508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1386.00000 0.34798 8.28661 8.49463 10.03613 FLUC PROP> 0.61170 0.12401 8.11021 0.36345 233.46226 FLUC INTERN> 6.28847 6.96548 0.00000 4.85483 3.80576 FLUC EXTERN> 6.99828 7.00387 0.00000 2.90956 0.00000 FLUC PRESS> 0.00000 155.64151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.50159308E-05 9.50159308E-05 E AT STEP 0 : -408.06941 -408.06941 CORR. COEFFICIENT : 0.22117918 0.22117918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48307 251.85885 -662.34192 305.03282 DYNA PROP> 20.68900 -406.55928 258.60411 3.92379 369.76470 DYNA INTERN> 77.32551 105.50764 0.00000 36.49996 31.60125 DYNA EXTERN> -157.59744 -488.73511 0.00000 -266.94374 0.00000 DYNA PRESS> 0.00000 -246.50980 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 -410.44518 244.84549 -655.29067 296.53876 DYNA PROP> 21.24319 -408.02896 251.80128 2.41622 -109.28553 DYNA INTERN> 84.59709 108.65561 0.00000 42.88245 27.77716 DYNA EXTERN> -161.47345 -486.77598 0.00000 -270.95355 0.00000 DYNA PRESS> 0.00000 72.85702 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 -410.50238 252.47472 -662.97709 305.77872 DYNA PROP> 20.58150 -407.86557 259.24062 2.63680 80.10644 DYNA INTERN> 71.52063 110.99391 0.00000 36.12267 33.04801 DYNA EXTERN> -162.53620 -482.47505 0.00000 -269.65105 0.00000 DYNA PRESS> 0.00000 -53.40429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.50238 252.47472 -662.97709 305.77872 DYNA PROP> 20.58150 -410.05196 259.24062 0.45042 80.10644 DYNA INTERN> 71.52063 110.99391 0.00000 36.12267 33.04801 DYNA EXTERN> -162.53620 -482.47505 0.00000 -269.65105 0.00000 DYNA PRESS> 0.00000 -53.40429 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 -409.32946 229.38772 -638.71719 277.81746 DYNA PROP> 22.20856 -407.78014 237.13991 1.54933 483.79751 DYNA INTERN> 90.85675 101.31517 0.00000 40.08229 38.19282 DYNA EXTERN> -156.83789 -486.74612 0.00000 -265.58021 0.00000 DYNA PRESS> 0.00000 -322.53168 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 -409.66736 235.61635 -645.28370 285.36110 DYNA PROP> 21.72092 -407.77286 242.93524 1.89449 659.59650 DYNA INTERN> 88.01689 119.74131 0.00000 40.02330 34.65698 DYNA EXTERN> -177.54551 -478.83886 0.00000 -271.33782 0.00000 DYNA PRESS> 0.00000 -439.73100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66736 235.61635 -645.28370 285.36110 DYNA PROP> 21.72092 -405.92885 242.93524 3.73850 659.59650 DYNA INTERN> 88.01689 119.74131 0.00000 40.02330 34.65698 DYNA EXTERN> -177.54551 -478.83886 0.00000 -271.33782 0.00000 DYNA PRESS> 0.00000 -439.73100 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 -410.33012 251.07991 -661.41004 304.08943 DYNA PROP> 20.86086 -408.04489 257.74159 2.28523 184.58782 DYNA INTERN> 78.33886 98.66006 0.00000 39.98583 34.77802 DYNA EXTERN> -150.08926 -492.40021 0.00000 -270.68334 0.00000 DYNA PRESS> 0.00000 -123.05855 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 -410.66021 255.70334 -666.36355 309.68898 DYNA PROP> 20.26533 -408.18338 262.04244 2.47683 662.67985 DYNA INTERN> 81.84785 103.47657 0.00000 36.38907 38.89976 DYNA EXTERN> -170.79536 -479.95056 0.00000 -276.23089 0.00000 DYNA PRESS> 0.00000 -441.78656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66021 255.70334 -666.36355 309.68898 DYNA PROP> 20.26533 -409.27988 262.04244 1.38033 662.67985 DYNA INTERN> 81.84785 103.47657 0.00000 36.38907 38.89976 DYNA EXTERN> -170.79536 -479.95056 0.00000 -276.23089 0.00000 DYNA PRESS> 0.00000 -441.78656 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 -410.80422 263.49432 -674.29854 319.12485 DYNA PROP> 19.99667 -408.08890 269.80191 2.71533 226.97811 DYNA INTERN> 79.50723 95.65578 0.00000 31.71538 32.88350 DYNA EXTERN> -157.95320 -484.40257 0.00000 -271.70466 0.00000 DYNA PRESS> 0.00000 -151.31874 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 -409.97349 249.97883 -659.95232 302.75589 DYNA PROP> 21.20496 -408.01345 257.03703 1.96004 689.23615 DYNA INTERN> 82.65110 110.10391 0.00000 31.88770 41.85504 DYNA EXTERN> -164.41788 -493.23813 0.00000 -268.79404 0.00000 DYNA PRESS> 0.00000 -459.49077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.97349 249.97883 -659.95232 302.75589 DYNA PROP> 21.20496 -408.33846 257.03703 1.63502 689.23615 DYNA INTERN> 82.65110 110.10391 0.00000 31.88770 41.85504 DYNA EXTERN> -164.41788 -493.23813 0.00000 -268.79404 0.00000 DYNA PRESS> 0.00000 -459.49077 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 -409.80043 231.94061 -641.74103 280.90932 DYNA PROP> 21.49476 -408.03854 239.21190 1.76189 442.68714 DYNA INTERN> 88.85088 105.68267 0.00000 35.01604 45.68856 DYNA EXTERN> -170.52507 -471.34107 0.00000 -275.11303 0.00000 DYNA PRESS> 0.00000 -295.12476 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 -410.62127 249.21510 -659.83637 301.83091 DYNA PROP> 20.51009 -407.83099 255.75732 2.79028 460.28284 DYNA INTERN> 80.67175 105.39135 0.00000 40.83278 31.24893 DYNA EXTERN> -164.53190 -483.20938 0.00000 -270.23991 0.00000 DYNA PRESS> 0.00000 -306.85522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.23136 245.62377 -655.85514 297.48136 AVER PROP> 20.92372 -407.94127 252.49403 2.29009 250.08260 AVER INTERN> 80.56571 107.07589 0.00000 37.71336 34.82183 AVER EXTERN> -161.24622 -484.47004 0.00000 -270.31568 0.00000 AVER PRESS> 0.00000 -166.72173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1388.00000 0.35884 8.29122 8.50607 10.04171 FLUC PROP> 0.61407 0.13275 8.09887 0.37598 256.77235 FLUC INTERN> 6.02281 6.37490 0.00000 4.58117 3.87129 FLUC EXTERN> 6.33099 6.20131 0.00000 2.37896 0.00000 FLUC PRESS> 0.00000 171.18157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.51343185E-04 -1.51343185E-04 E AT STEP 0 : -407.86552 -407.86552 CORR. COEFFICIENT : -0.32911657 -0.32911657 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.62127 249.21510 -659.83637 301.83091 DYNA PROP> 20.51009 -407.08824 255.75732 3.53303 460.28284 DYNA INTERN> 80.67175 105.39135 0.00000 40.83278 31.24893 DYNA EXTERN> -164.53190 -483.20938 0.00000 -270.23991 0.00000 DYNA PRESS> 0.00000 -306.85522 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 -410.27963 242.03092 -652.31055 293.12997 DYNA PROP> 21.42625 -407.90674 248.81936 2.37289 291.16118 DYNA INTERN> 87.16662 103.43080 0.00000 37.45531 40.44414 DYNA EXTERN> -165.16395 -487.97537 0.00000 -267.66811 0.00000 DYNA PRESS> 0.00000 -194.10745 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 -410.18719 235.76942 -645.95661 285.54649 DYNA PROP> 21.39000 -408.01177 242.73127 2.17542 256.31607 DYNA INTERN> 87.84273 115.11309 0.00000 31.96329 29.76710 DYNA EXTERN> -148.73853 -495.52441 0.00000 -266.37989 0.00000 DYNA PRESS> 0.00000 -170.87738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18719 235.76942 -645.95661 285.54649 DYNA PROP> 21.39000 -408.03732 242.73127 2.14987 256.31607 DYNA INTERN> 87.84273 115.11309 0.00000 31.96329 29.76710 DYNA EXTERN> -148.73853 -495.52441 0.00000 -266.37989 0.00000 DYNA PRESS> 0.00000 -170.87738 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 -410.33091 240.92284 -651.25375 291.78794 DYNA PROP> 21.24607 -408.01211 247.84983 2.31880 -6.85687 DYNA INTERN> 78.32498 117.88784 0.00000 27.91371 28.07749 DYNA EXTERN> -147.78932 -485.50435 0.00000 -270.16410 0.00000 DYNA PRESS> 0.00000 4.57125 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 -410.94462 249.10096 -660.04558 301.69267 DYNA PROP> 20.76825 -408.07654 255.57382 2.86808 217.17395 DYNA INTERN> 80.40711 113.29152 0.00000 29.28242 36.78528 DYNA EXTERN> -165.37620 -478.97628 0.00000 -275.45942 0.00000 DYNA PRESS> 0.00000 -144.78263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.94462 249.10096 -660.04558 301.69267 DYNA PROP> 20.76825 -409.20664 255.57382 1.73798 217.17395 DYNA INTERN> 80.40711 113.29152 0.00000 29.28242 36.78528 DYNA EXTERN> -165.37620 -478.97628 0.00000 -275.45942 0.00000 DYNA PRESS> 0.00000 -144.78263 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 -410.48575 238.98080 -649.46655 289.43589 DYNA PROP> 21.17587 -408.04051 245.89409 2.44524 313.64547 DYNA INTERN> 82.61239 114.33187 0.00000 30.60949 41.75494 DYNA EXTERN> -156.51773 -490.00739 0.00000 -272.25013 0.00000 DYNA PRESS> 0.00000 -209.09698 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 -410.31001 238.32465 -648.63466 288.64120 DYNA PROP> 21.26158 -408.11361 245.44175 2.19640 -25.43116 DYNA INTERN> 72.71014 125.59391 0.00000 29.62837 34.00204 DYNA EXTERN> -158.82022 -477.43450 0.00000 -274.31440 0.00000 DYNA PRESS> 0.00000 16.95410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.31001 238.32465 -648.63466 288.64120 DYNA PROP> 21.26158 -407.38387 245.44175 2.92614 -25.43116 DYNA INTERN> 72.71014 125.59391 0.00000 29.62837 34.00204 DYNA EXTERN> -158.82022 -477.43450 0.00000 -274.31440 0.00000 DYNA PRESS> 0.00000 16.95410 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 -410.20072 242.37598 -652.57670 293.54788 DYNA PROP> 21.48859 -408.02513 249.66929 2.17559 374.39081 DYNA INTERN> 87.37547 108.81145 0.00000 25.48412 34.70414 DYNA EXTERN> -161.53727 -471.54915 0.00000 -275.86547 0.00000 DYNA PRESS> 0.00000 -249.59387 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 -410.38886 237.64160 -648.03046 287.81395 DYNA PROP> 21.24415 -407.96949 244.75312 2.41936 113.49234 DYNA INTERN> 77.13634 112.79864 0.00000 29.23842 32.72961 DYNA EXTERN> -149.55278 -476.74133 0.00000 -273.63936 0.00000 DYNA PRESS> 0.00000 -75.66156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38886 237.64160 -648.03046 287.81395 DYNA PROP> 21.24415 -410.02463 244.75312 0.36423 113.49234 DYNA INTERN> 77.13634 112.79864 0.00000 29.23842 32.72961 DYNA EXTERN> -149.55278 -476.74133 0.00000 -273.63936 0.00000 DYNA PRESS> 0.00000 -75.66156 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 -409.89229 237.30163 -647.19392 287.40220 DYNA PROP> 22.13470 -407.93761 244.94505 1.95468 596.72373 DYNA INTERN> 97.53361 111.22406 0.00000 26.29121 34.15215 DYNA EXTERN> -163.56472 -478.80115 0.00000 -274.02908 0.00000 DYNA PRESS> 0.00000 -397.81582 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 -410.06356 239.05667 -649.12024 289.52777 DYNA PROP> 21.78647 -407.99957 246.48758 2.06400 299.03209 DYNA INTERN> 84.12979 104.18061 0.00000 30.37643 36.37671 DYNA EXTERN> -142.07649 -487.75611 0.00000 -274.35117 0.00000 DYNA PRESS> 0.00000 -199.35473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.34195 244.37360 -654.71554 295.96724 AVER PROP> 21.17116 -408.00481 251.38775 2.33713 253.54058 AVER INTERN> 82.35285 110.66330 0.00000 30.45309 34.48079 AVER EXTERN> -159.35077 -481.26020 0.00000 -272.05459 0.00000 AVER PRESS> 0.00000 -169.02706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1390.00000 0.34539 8.33783 8.52953 10.09816 FLUC PROP> 0.56362 0.10364 8.11883 0.35502 270.50191 FLUC INTERN> 6.33223 7.53588 0.00000 3.48337 3.96015 FLUC EXTERN> 7.07135 7.16808 0.00000 3.55663 0.00000 FLUC PRESS> 0.00000 180.33460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12646214E-04 -1.12646214E-04 E AT STEP 0 : -407.94843 -407.94843 CORR. COEFFICIENT : -0.31377228 -0.31377228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.06356 239.05667 -649.12024 289.52777 DYNA PROP> 21.78647 -407.54718 246.48758 2.51639 299.03209 DYNA INTERN> 84.12979 104.18061 0.00000 30.37643 36.37671 DYNA EXTERN> -142.07649 -487.75611 0.00000 -274.35117 0.00000 DYNA PRESS> 0.00000 -199.35473 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 -410.04050 237.30403 -647.34453 287.40510 DYNA PROP> 21.92367 -408.13914 244.82795 1.90136 150.77872 DYNA INTERN> 71.15173 113.23838 0.00000 35.25433 42.20537 DYNA EXTERN> -157.32242 -474.83907 0.00000 -277.03284 0.00000 DYNA PRESS> 0.00000 -100.51915 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 -410.53419 246.69903 -657.23322 298.78363 DYNA PROP> 21.53462 -408.20878 253.77444 2.32541 309.73570 DYNA INTERN> 84.19917 108.15241 0.00000 32.35972 34.80198 DYNA EXTERN> -153.54759 -488.31734 0.00000 -274.88157 0.00000 DYNA PRESS> 0.00000 -206.49047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.53419 246.69903 -657.23322 298.78363 DYNA PROP> 21.53462 -406.48987 253.77444 4.04433 309.73570 DYNA INTERN> 84.19917 108.15241 0.00000 32.35972 34.80198 DYNA EXTERN> -153.54759 -488.31734 0.00000 -274.88157 0.00000 DYNA PRESS> 0.00000 -206.49047 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 -410.97459 264.15664 -675.13124 319.92700 DYNA PROP> 21.09043 -407.98740 270.87047 2.98719 586.65205 DYNA INTERN> 79.14719 117.31245 0.00000 21.47884 33.09006 DYNA EXTERN> -160.40433 -492.49113 0.00000 -273.26430 0.00000 DYNA PRESS> 0.00000 -391.10137 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 -410.73097 256.29593 -667.02690 310.40669 DYNA PROP> 20.95274 -407.94132 263.14880 2.78965 316.44848 DYNA INTERN> 78.39170 111.48780 0.00000 31.70600 31.92332 DYNA EXTERN> -162.67758 -487.70428 0.00000 -270.15388 0.00000 DYNA PRESS> 0.00000 -210.96565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.73097 256.29593 -667.02690 310.40669 DYNA PROP> 20.95274 -407.40141 263.14880 3.32956 316.44848 DYNA INTERN> 78.39170 111.48780 0.00000 31.70600 31.92332 DYNA EXTERN> -162.67758 -487.70428 0.00000 -270.15388 0.00000 DYNA PRESS> 0.00000 -210.96565 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 -409.70215 233.14821 -642.85035 282.37188 DYNA PROP> 22.66666 -407.99355 240.93703 1.70860 177.83974 DYNA INTERN> 90.54271 114.46468 0.00000 26.35395 33.31652 DYNA EXTERN> -154.96513 -481.31224 0.00000 -271.25084 0.00000 DYNA PRESS> 0.00000 -118.55983 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 -410.43128 244.48338 -654.91466 296.10020 DYNA PROP> 21.57880 -407.91260 251.49457 2.51868 518.70842 DYNA INTERN> 86.68132 108.42102 0.00000 32.57647 32.88549 DYNA EXTERN> -151.60206 -493.81214 0.00000 -270.06477 0.00000 DYNA PRESS> 0.00000 -345.80561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43128 244.48338 -654.91466 296.10020 DYNA PROP> 21.57880 -411.43006 251.49457 -0.99879 518.70842 DYNA INTERN> 86.68132 108.42102 0.00000 32.57647 32.88549 DYNA EXTERN> -151.60206 -493.81214 0.00000 -270.06477 0.00000 DYNA PRESS> 0.00000 -345.80561 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 -409.67151 250.05718 -659.72869 302.85078 DYNA PROP> 21.97390 -407.87245 257.64702 1.79906 234.10013 DYNA INTERN> 77.62016 110.09570 0.00000 26.41229 37.79641 DYNA EXTERN> -155.35652 -484.96679 0.00000 -271.32994 0.00000 DYNA PRESS> 0.00000 -156.06675 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 -410.78323 259.32849 -670.11172 314.07950 DYNA PROP> 20.25746 -407.79880 265.66924 2.98444 223.35150 DYNA INTERN> 83.09411 96.25773 0.00000 35.10409 28.01943 DYNA EXTERN> -145.62169 -492.00362 0.00000 -274.96178 0.00000 DYNA PRESS> 0.00000 -148.90100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.78323 259.32849 -670.11172 314.07950 DYNA PROP> 20.25746 -408.88128 265.66924 1.90196 223.35150 DYNA INTERN> 83.09411 96.25773 0.00000 35.10409 28.01943 DYNA EXTERN> -145.62169 -492.00362 0.00000 -274.96178 0.00000 DYNA PRESS> 0.00000 -148.90100 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 -409.84809 232.79248 -642.64057 281.94104 DYNA PROP> 21.78289 -407.95957 240.25538 1.88852 699.13920 DYNA INTERN> 79.69451 122.26162 0.00000 28.57396 42.46618 DYNA EXTERN> -156.50669 -479.65830 0.00000 -279.47185 0.00000 DYNA PRESS> 0.00000 -466.09280 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 -409.90176 229.30846 -639.21022 277.72146 DYNA PROP> 21.30496 -408.10621 236.78084 1.79555 689.04136 DYNA INTERN> 85.82239 120.54497 0.00000 34.95517 33.44715 DYNA EXTERN> -153.34371 -482.61426 0.00000 -278.02193 0.00000 DYNA PRESS> 0.00000 -459.36091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.34963 244.93567 -655.28530 296.64798 AVER PROP> 21.41811 -407.97625 252.05875 2.37339 230.97911 AVER INTERN> 82.44203 109.79072 0.00000 33.01193 34.47686 AVER EXTERN> -156.44213 -484.93498 0.00000 -273.62972 0.00000 AVER PRESS> 0.00000 -153.98607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1392.00000 0.41282 8.75899 8.99038 10.60824 FLUC PROP> 0.62056 0.13734 8.54716 0.42779 253.90711 FLUC INTERN> 6.03184 6.95160 0.00000 3.44135 4.47471 FLUC EXTERN> 5.68580 7.60777 0.00000 3.38573 0.00000 FLUC PRESS> 0.00000 169.27140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82538442E-04 2.82538442E-04 E AT STEP 0 : -408.11766 -408.11766 CORR. COEFFICIENT : 0.59385637 0.59385637 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90176 229.30846 -639.21022 277.72146 DYNA PROP> 21.30496 -410.09539 236.78084 -0.19363 689.04136 DYNA INTERN> 85.82239 120.54497 0.00000 34.95517 33.44715 DYNA EXTERN> -153.34371 -482.61426 0.00000 -278.02193 0.00000 DYNA PRESS> 0.00000 -459.36091 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 -410.11501 245.38515 -655.50016 297.19236 DYNA PROP> 21.43788 -407.87791 252.58933 2.23710 -47.91657 DYNA INTERN> 78.20799 110.74337 0.00000 35.85688 32.02228 DYNA EXTERN> -159.87325 -478.97944 0.00000 -273.47799 0.00000 DYNA PRESS> 0.00000 31.94438 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 -410.38653 245.84170 -656.22823 297.74530 DYNA PROP> 21.15351 -407.91284 252.81373 2.47368 106.84135 DYNA INTERN> 80.31202 115.93189 0.00000 33.78879 27.64747 DYNA EXTERN> -159.32404 -481.39891 0.00000 -273.18545 0.00000 DYNA PRESS> 0.00000 -71.22757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38653 245.84170 -656.22823 297.74530 DYNA PROP> 21.15351 -409.31995 252.81373 1.06658 106.84135 DYNA INTERN> 80.31202 115.93189 0.00000 33.78879 27.64747 DYNA EXTERN> -159.32404 -481.39891 0.00000 -273.18545 0.00000 DYNA PRESS> 0.00000 -71.22757 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 -410.37248 243.19351 -653.56599 294.53800 DYNA PROP> 21.15597 -407.89673 250.05246 2.47576 151.59390 DYNA INTERN> 81.12773 102.87604 0.00000 34.32208 38.35639 DYNA EXTERN> -157.51856 -480.75500 0.00000 -271.97467 0.00000 DYNA PRESS> 0.00000 -101.06260 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 -410.59096 259.96819 -670.55916 314.85426 DYNA PROP> 21.23877 -407.96035 266.68906 2.63061 500.17933 DYNA INTERN> 84.07857 106.34168 0.00000 37.83430 26.90903 DYNA EXTERN> -170.52364 -482.16213 0.00000 -273.03696 0.00000 DYNA PRESS> 0.00000 -333.45289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.59096 259.96819 -670.55916 314.85426 DYNA PROP> 21.23877 -409.78499 266.68906 0.80598 500.17933 DYNA INTERN> 84.07857 106.34168 0.00000 37.83430 26.90903 DYNA EXTERN> -170.52364 -482.16213 0.00000 -273.03696 0.00000 DYNA PRESS> 0.00000 -333.45289 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 -410.63422 252.54504 -663.17926 305.86388 DYNA PROP> 20.91603 -407.99228 259.35910 2.64195 277.10623 DYNA INTERN> 73.63321 99.16964 0.00000 40.69924 35.45250 DYNA EXTERN> -154.14246 -482.22693 0.00000 -275.76446 0.00000 DYNA PRESS> 0.00000 -184.73749 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 -410.33960 230.57652 -640.91612 279.25724 DYNA PROP> 21.50636 -408.07750 237.74426 2.26210 189.59522 DYNA INTERN> 81.54209 116.57922 0.00000 41.30877 34.43989 DYNA EXTERN> -152.70717 -486.88733 0.00000 -275.19159 0.00000 DYNA PRESS> 0.00000 -126.39682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33960 230.57652 -640.91612 279.25724 DYNA PROP> 21.50636 -407.69808 237.74426 2.64153 189.59522 DYNA INTERN> 81.54209 116.57922 0.00000 41.30877 34.43989 DYNA EXTERN> -152.70717 -486.88733 0.00000 -275.19159 0.00000 DYNA PRESS> 0.00000 -126.39682 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 -409.72561 239.81956 -649.54517 290.45173 DYNA PROP> 22.25091 -407.95073 247.32655 1.77488 216.71023 DYNA INTERN> 88.78026 108.10510 0.00000 34.41359 29.29990 DYNA EXTERN> -156.77113 -479.73969 0.00000 -273.63322 0.00000 DYNA PRESS> 0.00000 -144.47349 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 -410.37225 241.16916 -651.54141 292.08627 DYNA PROP> 21.08837 -408.01158 247.91031 2.36067 175.80063 DYNA INTERN> 82.99580 107.40187 0.00000 33.56277 32.77793 DYNA EXTERN> -159.40471 -473.73626 0.00000 -275.13883 0.00000 DYNA PRESS> 0.00000 -117.20042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37225 241.16916 -651.54141 292.08627 DYNA PROP> 21.08837 -409.04959 247.91031 1.32267 175.80063 DYNA INTERN> 82.99580 107.40187 0.00000 33.56277 32.77793 DYNA EXTERN> -159.40471 -473.73626 0.00000 -275.13883 0.00000 DYNA PRESS> 0.00000 -117.20042 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 -410.69271 249.29974 -659.99245 301.93342 DYNA PROP> 20.69505 -408.17855 256.11160 2.51416 211.34392 DYNA INTERN> 74.99502 97.98578 0.00000 39.26790 35.85213 DYNA EXTERN> -155.22135 -473.99412 0.00000 -278.87780 0.00000 DYNA PRESS> 0.00000 -140.89595 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 -410.34164 243.23689 -653.57853 294.59054 DYNA PROP> 21.42826 -408.28260 250.32288 2.05904 103.30727 DYNA INTERN> 84.38465 110.63255 0.00000 38.14328 32.79276 DYNA EXTERN> -167.77950 -474.32145 0.00000 -277.43083 0.00000 DYNA PRESS> 0.00000 -68.87152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.34178 245.63093 -655.97271 297.49003 AVER PROP> 21.19742 -408.00347 252.64366 2.33830 256.68858 AVER INTERN> 82.35418 107.18956 0.00000 35.73940 32.28780 AVER EXTERN> -159.18698 -479.38899 0.00000 -274.96767 0.00000 AVER PRESS> 0.00000 -171.12572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1394.00000 0.43173 8.84301 9.11893 10.71000 FLUC PROP> 0.75155 0.10310 8.60459 0.46489 241.69306 FLUC INTERN> 6.71152 6.84603 0.00000 4.08693 3.81232 FLUC EXTERN> 6.81375 6.93882 0.00000 2.24991 0.00000 FLUC PRESS> 0.00000 161.12871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.81516763E-04 -1.81516763E-04 E AT STEP 0 : -407.91262 -407.91262 CORR. COEFFICIENT : -0.50822063 -0.50822063 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.34164 243.23689 -653.57853 294.59054 DYNA PROP> 21.42826 -409.30928 250.32288 1.03236 103.30727 DYNA INTERN> 84.38465 110.63255 0.00000 38.14328 32.79276 DYNA EXTERN> -167.77950 -474.32145 0.00000 -277.43083 0.00000 DYNA PRESS> 0.00000 -68.87152 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 -410.33863 234.85794 -645.19657 284.44258 DYNA PROP> 21.43409 -408.24293 242.07499 2.09570 287.67426 DYNA INTERN> 75.60533 126.69252 0.00000 39.35196 25.25323 DYNA EXTERN> -158.45581 -473.16877 0.00000 -280.47502 0.00000 DYNA PRESS> 0.00000 -191.78284 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 -411.52484 256.88745 -668.41229 311.12309 DYNA PROP> 20.03677 -408.27130 263.10261 3.25354 230.95652 DYNA INTERN> 73.29745 106.64267 0.00000 31.21787 31.66408 DYNA EXTERN> -157.10453 -479.10441 0.00000 -275.02541 0.00000 DYNA PRESS> 0.00000 -153.97101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.52484 256.88745 -668.41229 311.12309 DYNA PROP> 20.03677 -410.19077 263.10261 1.33407 230.95652 DYNA INTERN> 73.29745 106.64267 0.00000 31.21787 31.66408 DYNA EXTERN> -157.10453 -479.10441 0.00000 -275.02541 0.00000 DYNA PRESS> 0.00000 -153.97101 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 -410.40827 227.41724 -637.82551 275.43095 DYNA PROP> 20.96144 -408.19220 234.53191 2.21607 425.01018 DYNA INTERN> 85.93973 107.90730 0.00000 35.53569 29.22858 DYNA EXTERN> -142.22153 -478.46193 0.00000 -275.75335 0.00000 DYNA PRESS> 0.00000 -283.34012 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 -410.56297 243.49509 -654.05806 294.90326 DYNA PROP> 20.91305 -408.33252 250.71814 2.23044 583.39028 DYNA INTERN> 80.11293 115.69838 0.00000 33.88675 31.79623 DYNA EXTERN> -160.09117 -476.82576 0.00000 -278.63542 0.00000 DYNA PRESS> 0.00000 -388.92685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.56297 243.49509 -654.05806 294.90326 DYNA PROP> 20.91305 -408.76520 250.71814 1.79776 583.39028 DYNA INTERN> 80.11293 115.69838 0.00000 33.88675 31.79623 DYNA EXTERN> -160.09117 -476.82576 0.00000 -278.63542 0.00000 DYNA PRESS> 0.00000 -388.92685 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 -409.90167 231.34198 -641.24365 280.18431 DYNA PROP> 22.15559 -408.33678 239.10289 1.56489 280.51785 DYNA INTERN> 88.10765 117.01139 0.00000 36.80120 33.35970 DYNA EXTERN> -156.89234 -484.80724 0.00000 -274.82401 0.00000 DYNA PRESS> 0.00000 -187.01190 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 -410.10920 240.18086 -650.29006 290.88930 DYNA PROP> 21.77496 -408.23788 247.73236 1.87132 253.57383 DYNA INTERN> 82.48617 111.45524 0.00000 38.03184 30.43830 DYNA EXTERN> -156.04020 -481.86679 0.00000 -274.79462 0.00000 DYNA PRESS> 0.00000 -169.04922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.10920 240.18086 -650.29006 290.88930 DYNA PROP> 21.77496 -407.63803 247.73236 2.47117 253.57383 DYNA INTERN> 82.48617 111.45524 0.00000 38.03184 30.43830 DYNA EXTERN> -156.04020 -481.86679 0.00000 -274.79462 0.00000 DYNA PRESS> 0.00000 -169.04922 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 -410.94423 239.89313 -650.83736 290.54083 DYNA PROP> 20.91187 -408.29460 246.72812 2.64963 407.61273 DYNA INTERN> 79.62472 100.88352 0.00000 43.01865 35.69225 DYNA EXTERN> -152.62988 -479.30712 0.00000 -278.11950 0.00000 DYNA PRESS> 0.00000 -271.74182 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 -409.87450 230.35133 -640.22584 278.98451 DYNA PROP> 22.98613 -408.30270 238.25976 1.57180 317.26216 DYNA INTERN> 96.93236 101.73707 0.00000 44.65903 35.31497 DYNA EXTERN> -163.23004 -478.88551 0.00000 -276.75371 0.00000 DYNA PRESS> 0.00000 -211.50811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.87450 230.35133 -640.22584 278.98451 DYNA PROP> 22.98613 -404.17149 238.25976 5.70302 317.26216 DYNA INTERN> 96.93236 101.73707 0.00000 44.65903 35.31497 DYNA EXTERN> -163.23004 -478.88551 0.00000 -276.75371 0.00000 DYNA PRESS> 0.00000 -211.50811 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 -411.41107 258.55647 -669.96754 313.14449 DYNA PROP> 19.65384 -408.07441 264.65272 3.33666 -66.97460 DYNA INTERN> 69.50061 109.84544 0.00000 36.37184 28.01939 DYNA EXTERN> -158.30246 -479.57724 0.00000 -275.82511 0.00000 DYNA PRESS> 0.00000 44.64973 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 -410.45208 254.90678 -665.35886 308.72425 DYNA PROP> 21.52535 -408.20278 261.97669 2.24930 -135.93005 DYNA INTERN> 76.06489 114.87259 0.00000 29.59929 32.51654 DYNA EXTERN> -147.85541 -498.61951 0.00000 -271.93724 0.00000 DYNA PRESS> 0.00000 90.62003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.59280 243.58126 -654.17405 295.00762 AVER PROP> 21.21357 -408.24875 250.61261 2.34404 250.79745 AVER INTERN> 81.82743 107.60351 0.00000 37.19967 32.27111 AVER EXTERN> -158.08925 -478.47417 0.00000 -276.51236 0.00000 AVER PRESS> 0.00000 -167.19830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1396.00000 0.39858 8.09131 8.35859 9.79960 FLUC PROP> 0.69239 0.07798 7.85813 0.42910 241.37415 FLUC INTERN> 6.18498 6.81793 0.00000 4.36917 3.56498 FLUC EXTERN> 7.19500 6.27762 0.00000 1.96833 0.00000 FLUC PRESS> 0.00000 160.91610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.53897229E-05 5.53897229E-05 E AT STEP 0 : -408.27647 -408.27647 CORR. COEFFICIENT : 0.20504835 0.20504835 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45208 254.90678 -665.35886 308.72425 DYNA PROP> 21.52535 -408.77285 261.97669 1.67923 -135.93005 DYNA INTERN> 76.06489 114.87259 0.00000 29.59929 32.51654 DYNA EXTERN> -147.85541 -498.61951 0.00000 -271.93724 0.00000 DYNA PRESS> 0.00000 90.62003 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 -410.21955 238.91983 -649.13938 289.36204 DYNA PROP> 20.78930 -408.00776 245.77837 2.21179 280.89711 DYNA INTERN> 75.68148 110.06807 0.00000 33.80588 38.93006 DYNA EXTERN> -148.77717 -485.59794 0.00000 -273.24977 0.00000 DYNA PRESS> 0.00000 -187.26474 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 -409.91567 254.52882 -664.44449 308.26650 DYNA PROP> 21.53561 -407.97731 261.59978 1.93836 195.16962 DYNA INTERN> 84.22195 101.29800 0.00000 33.41657 32.34916 DYNA EXTERN> -156.30563 -486.05873 0.00000 -273.36580 0.00000 DYNA PRESS> 0.00000 -130.11308 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> 698200 1396.40000 -409.91567 254.52882 -664.44449 308.26650 DYNA PROP> 21.53561 -408.31192 261.59978 1.60374 195.16962 DYNA INTERN> 84.22195 101.29800 0.00000 33.41657 32.34916 DYNA EXTERN> -156.30563 -486.05873 0.00000 -273.36580 0.00000 DYNA PRESS> 0.00000 -130.11308 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 -410.58956 249.18292 -659.77248 301.79193 DYNA PROP> 20.85456 -408.07270 255.78168 2.51686 784.20199 DYNA INTERN> 83.51986 103.83294 0.00000 34.76761 34.93351 DYNA EXTERN> -156.74654 -481.17400 0.00000 -278.90586 0.00000 DYNA PRESS> 0.00000 -522.80133 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 -410.35763 246.54300 -656.90063 298.59466 DYNA PROP> 21.43082 -408.30080 253.75954 2.05683 383.43989 DYNA INTERN> 86.61401 115.03666 0.00000 28.61857 30.91117 DYNA EXTERN> -163.14932 -474.86840 0.00000 -280.06332 0.00000 DYNA PRESS> 0.00000 -255.62659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99211 OLD TEMPERATURE - 298.5947 NEW TEMPERATURE - 293.9032 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -10.250573 VELOCITY : -6.15849644E-14 -7.46797397E-15 1.77386818E-02 ANGULAR MOMENTUM : -573.77309 -364.66018 7.73894815E-10 KINETIC ENERGY : 0.55335711 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.24393 241.65670 -656.90063 292.67674 DYNA PROP> 21.43082 -412.84404 248.87241 2.39989 382.96846 DYNA INTERN> 86.61401 115.03666 0.00000 28.61857 30.91117 DYNA EXTERN> -163.14932 -474.86840 0.00000 -280.06332 0.00000 DYNA PRESS> 0.00000 -255.31231 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 -415.53488 234.46902 -650.00390 283.97155 DYNA PROP> 20.91749 -413.04808 241.30506 2.48679 675.85479 DYNA INTERN> 85.65531 104.34264 0.00000 33.78629 33.99367 DYNA EXTERN> -159.03705 -471.44225 0.00000 -277.30251 0.00000 DYNA PRESS> 0.00000 -450.56986 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 -415.35905 237.29301 -652.65206 287.39176 DYNA PROP> 21.47776 -413.06976 244.52669 2.28929 678.47128 DYNA INTERN> 86.56076 107.17169 0.00000 26.17342 36.91939 DYNA EXTERN> -155.40967 -475.69661 0.00000 -278.37105 0.00000 DYNA PRESS> 0.00000 -452.31419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.35905 237.29301 -652.65206 287.39176 DYNA PROP> 21.47776 -412.65311 244.52669 2.70593 678.47128 DYNA INTERN> 86.56076 107.17169 0.00000 26.17342 36.91939 DYNA EXTERN> -155.40967 -475.69661 0.00000 -278.37105 0.00000 DYNA PRESS> 0.00000 -452.31419 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 -415.59306 248.45793 -664.05099 300.91388 DYNA PROP> 21.50729 -413.01917 255.45256 2.57389 275.81045 DYNA INTERN> 78.65076 105.10290 0.00000 33.66441 26.27806 DYNA EXTERN> -164.06628 -469.66862 0.00000 -274.01221 0.00000 DYNA PRESS> 0.00000 -183.87363 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 -415.35829 247.07041 -662.42871 299.23342 DYNA PROP> 22.15174 -413.08611 254.45895 2.27219 145.62136 DYNA INTERN> 82.97554 99.60248 0.00000 27.43691 37.58475 DYNA EXTERN> -165.32365 -468.76231 0.00000 -275.94243 0.00000 DYNA PRESS> 0.00000 -97.08091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.35829 247.07041 -662.42871 299.23342 DYNA PROP> 22.15174 -411.63143 254.45895 3.72687 145.62136 DYNA INTERN> 82.97554 99.60248 0.00000 27.43691 37.58475 DYNA EXTERN> -165.32365 -468.76231 0.00000 -275.94243 0.00000 DYNA PRESS> 0.00000 -97.08091 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 -415.35592 244.71054 -660.06646 296.37532 DYNA PROP> 21.69235 -413.11955 252.17199 2.23637 440.08208 DYNA INTERN> 78.99390 108.77000 0.00000 32.42703 39.14497 DYNA EXTERN> -149.23911 -495.99226 0.00000 -274.17100 0.00000 DYNA PRESS> 0.00000 -293.38805 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 -415.36961 229.62622 -644.99584 278.10631 DYNA PROP> 21.87835 -413.15934 236.91974 2.21028 271.48685 DYNA INTERN> 84.89061 103.42367 0.00000 40.93735 44.70955 DYNA EXTERN> -154.24282 -489.74858 0.00000 -274.96561 0.00000 DYNA PRESS> 0.00000 -180.99123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -413.41377 243.26710 -656.68087 294.62713 AVER PROP> 21.35781 -411.07004 250.29609 2.34373 281.13285 AVER INTERN> 82.40066 107.96704 0.00000 33.03236 34.19802 AVER EXTERN> -157.69025 -480.62214 0.00000 -275.96656 0.00000 AVER PRESS> 0.00000 -187.42190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1398.00000 2.54109 8.42259 8.02635 10.20082 FLUC PROP> 0.69424 2.46221 8.13723 0.41434 270.39197 FLUC INTERN> 6.22674 6.58821 0.00000 3.49610 4.19598 FLUC EXTERN> 6.99242 7.12245 0.00000 2.03575 0.00000 FLUC PRESS> 0.00000 180.26132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.27080765E-03 -7.27080765E-03 E AT STEP 0 : -407.43100 -407.43100 CORR. COEFFICIENT : -0.85244419 -0.85244419 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.36961 229.62622 -644.99584 278.10631 DYNA PROP> 21.87835 -411.22348 236.91974 4.14613 271.48685 DYNA INTERN> 84.89061 103.42367 0.00000 40.93735 44.70955 DYNA EXTERN> -154.24282 -489.74858 0.00000 -274.96561 0.00000 DYNA PRESS> 0.00000 -180.99123 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 -415.63769 247.19461 -662.83230 299.38384 DYNA PROP> 21.24564 -412.96800 254.09664 2.66969 549.49360 DYNA INTERN> 83.43782 101.41607 0.00000 37.71731 32.00918 DYNA EXTERN> -168.37740 -473.99502 0.00000 -275.04026 0.00000 DYNA PRESS> 0.00000 -366.32906 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 -415.28726 236.43409 -651.72134 286.35149 DYNA PROP> 21.97142 -412.81240 243.40336 2.47486 -111.43559 DYNA INTERN> 81.41969 103.90624 0.00000 40.28975 35.38217 DYNA EXTERN> -160.13803 -482.11082 0.00000 -270.47035 0.00000 DYNA PRESS> 0.00000 74.29040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.28726 236.43409 -651.72134 286.35149 DYNA PROP> 21.97142 -410.78230 243.40336 4.50496 -111.43559 DYNA INTERN> 81.41969 103.90624 0.00000 40.28975 35.38217 DYNA EXTERN> -160.13803 -482.11082 0.00000 -270.47035 0.00000 DYNA PRESS> 0.00000 74.29040 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 -415.11890 247.51215 -662.63105 299.76842 DYNA PROP> 21.25872 -412.75410 254.63825 2.36480 398.92947 DYNA INTERN> 87.93136 109.17862 0.00000 26.91786 33.75985 DYNA EXTERN> -159.91143 -488.75219 0.00000 -271.75514 0.00000 DYNA PRESS> 0.00000 -265.95298 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 -415.13843 230.53689 -645.67532 279.20925 DYNA PROP> 21.67156 -412.94167 237.89512 2.19676 -337.35398 DYNA INTERN> 79.84445 113.39829 0.00000 36.47530 33.03063 DYNA EXTERN> -146.91217 -488.67575 0.00000 -272.83607 0.00000 DYNA PRESS> 0.00000 224.90265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.13843 230.53689 -645.67532 279.20925 DYNA PROP> 21.67156 -409.78176 237.89512 5.35667 -337.35398 DYNA INTERN> 79.84445 113.39829 0.00000 36.47530 33.03063 DYNA EXTERN> -146.91217 -488.67575 0.00000 -272.83607 0.00000 DYNA PRESS> 0.00000 224.90265 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 -414.81375 236.59371 -651.40746 286.54482 DYNA PROP> 22.68916 -412.91049 244.04477 1.90325 430.75106 DYNA INTERN> 95.05067 94.86171 0.00000 33.56743 35.56317 DYNA EXTERN> -156.16997 -479.86478 0.00000 -274.41570 0.00000 DYNA PRESS> 0.00000 -287.16737 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 -415.85015 248.66655 -664.51670 301.16655 DYNA PROP> 20.46608 -412.74953 255.11142 3.10062 421.56306 DYNA INTERN> 73.92787 103.46287 0.00000 29.94265 31.96979 DYNA EXTERN> -147.18825 -482.41264 0.00000 -274.21900 0.00000 DYNA PRESS> 0.00000 -281.04204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -415.85015 248.66655 -664.51670 301.16655 DYNA PROP> 20.46608 -411.50753 255.11142 4.34262 421.56306 DYNA INTERN> 73.92787 103.46287 0.00000 29.94265 31.96979 DYNA EXTERN> -147.18825 -482.41264 0.00000 -274.21900 0.00000 DYNA PRESS> 0.00000 -281.04204 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 -415.31059 244.82984 -660.14043 296.51981 DYNA PROP> 21.48844 -412.93413 251.85569 2.37645 454.10621 DYNA INTERN> 87.38012 96.41191 0.00000 35.30012 29.68146 DYNA EXTERN> -159.69125 -471.74557 0.00000 -277.47722 0.00000 DYNA PRESS> 0.00000 -302.73748 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 -415.36036 235.17258 -650.53294 284.82365 DYNA PROP> 21.44098 -413.05828 242.09341 2.30208 -7.12030 DYNA INTERN> 85.17664 92.62394 0.00000 32.87446 37.19362 DYNA EXTERN> -151.42243 -467.90001 0.00000 -279.07917 0.00000 DYNA PRESS> 0.00000 4.74687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04708 OLD TEMPERATURE - 284.8236 NEW TEMPERATURE - 312.2714 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.6864080 VELOCITY : -7.33909062E-15 8.16797816E-16 1.28726508E-02 ANGULAR MOMENTUM : 282.01824 -275.65346 -6.85402680E-11 KINETIC ENERGY : 0.29140620 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.13727 257.39567 -650.53294 311.73861 DYNA PROP> 21.44098 -390.82726 264.32296 2.31002 -3.97534 DYNA INTERN> 85.17664 92.62394 0.00000 32.87446 37.19362 DYNA EXTERN> -151.42243 -467.90001 0.00000 -279.07917 0.00000 DYNA PRESS> 0.00000 2.65022 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 -392.00380 241.10832 -633.11212 292.01257 DYNA PROP> 22.28580 -390.24323 248.91915 1.76057 -194.63395 DYNA INTERN> 82.25865 117.12569 0.00000 38.38125 30.17356 DYNA EXTERN> -155.19407 -467.57885 0.00000 -278.27835 0.00000 DYNA PRESS> 0.00000 129.75597 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 -393.16338 251.02854 -644.19192 304.02721 DYNA PROP> 20.63150 -390.22704 257.75162 2.93634 64.02478 DYNA INTERN> 75.46549 110.34092 0.00000 38.50894 31.73379 DYNA EXTERN> -150.20114 -473.51010 0.00000 -276.52982 0.00000 DYNA PRESS> 0.00000 -42.68319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.75738 242.33559 -653.09297 293.49896 AVER PROP> 21.50154 -408.38568 249.45095 2.37170 241.56028 AVER INTERN> 83.40485 104.76906 0.00000 35.37969 33.74031 AVER EXTERN> -156.22466 -478.79847 0.00000 -275.36374 0.00000 AVER PRESS> 0.00000 -161.04019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1400.00000 9.04700 8.84309 10.99588 10.71010 FLUC PROP> 0.64676 9.05471 8.66060 0.41686 280.90804 FLUC INTERN> 6.40297 7.03724 0.00000 4.48129 4.28338 FLUC EXTERN> 7.23465 8.95894 0.00000 3.21591 0.00000 FLUC PRESS> 0.00000 187.27203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.17642761E-02 2.17642761E-02 E AT STEP 0 : -419.27870 -419.27870 CORR. COEFFICIENT : 0.69387102 0.69387102 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.16338 251.02854 -644.19192 304.02721 DYNA PROP> 20.63150 -390.00991 257.75162 3.15347 64.02478 DYNA INTERN> 75.46549 110.34092 0.00000 38.50894 31.73379 DYNA EXTERN> -150.20114 -473.51010 0.00000 -276.52982 0.00000 DYNA PRESS> 0.00000 -42.68319 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 -392.61697 251.20853 -643.82551 304.24521 DYNA PROP> 21.81597 -390.38126 258.62166 2.23571 149.48087 DYNA INTERN> 88.70330 104.24335 0.00000 40.10095 35.47026 DYNA EXTERN> -153.88630 -483.09834 0.00000 -275.35872 0.00000 DYNA PRESS> 0.00000 -99.65391 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 -393.17957 276.28410 -669.46367 334.61489 DYNA PROP> 20.48406 -390.27321 282.86444 2.90636 85.14839 DYNA INTERN> 72.35404 103.33824 0.00000 33.50428 31.40244 DYNA EXTERN> -157.39130 -478.48169 0.00000 -274.18967 0.00000 DYNA PRESS> 0.00000 -56.76559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98582 OLD TEMPERATURE - 334.6149 NEW TEMPERATURE - 325.1927 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7156531 VELOCITY : -4.59232545E-15 -1.34158000E-15 -3.25400268E-03 ANGULAR MOMENTUM : -48.653066 -37.146436 9.65575835E-11 KINETIC ENERGY : 1.86208122E-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> 700200 1400.40000 -400.98132 268.48235 -669.46367 325.16598 DYNA PROP> 20.48406 -398.78964 275.06010 2.19168 84.13999 DYNA INTERN> 72.35404 103.33824 0.00000 33.50428 31.40244 DYNA EXTERN> -157.39130 -478.48169 0.00000 -274.18967 0.00000 DYNA PRESS> 0.00000 -56.09333 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 -400.02234 233.64367 -633.66601 282.97195 DYNA PROP> 22.16451 -398.21099 241.11060 1.81135 664.62685 DYNA INTERN> 91.64299 113.83413 0.00000 32.08702 37.40003 DYNA EXTERN> -147.36701 -488.11468 0.00000 -273.14850 0.00000 DYNA PRESS> 0.00000 -443.08456 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 -400.21732 234.68152 -634.89884 284.22892 DYNA PROP> 21.54027 -398.17686 242.02612 2.04046 342.86774 DYNA INTERN> 83.41612 117.77649 0.00000 34.03024 37.44022 DYNA EXTERN> -150.15220 -481.79360 0.00000 -275.61611 0.00000 DYNA PRESS> 0.00000 -228.57849 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> 700400 1400.80000 -400.21732 234.68152 -634.89884 284.22892 DYNA PROP> 21.54027 -396.34893 242.02612 3.86839 342.86774 DYNA INTERN> 83.41612 117.77649 0.00000 34.03024 37.44022 DYNA EXTERN> -150.15220 -481.79360 0.00000 -275.61611 0.00000 DYNA PRESS> 0.00000 -228.57849 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 -400.45488 244.22692 -644.68179 295.78959 DYNA PROP> 21.85546 -398.18670 251.48599 2.26818 170.49167 DYNA INTERN> 84.87499 102.75899 0.00000 37.12666 33.16779 DYNA EXTERN> -152.34614 -472.21333 0.00000 -278.05074 0.00000 DYNA PRESS> 0.00000 -113.66112 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 -400.75792 242.12974 -642.88766 293.24965 DYNA PROP> 21.31212 -398.28645 249.12405 2.47147 41.09088 DYNA INTERN> 80.69150 116.13509 0.00000 35.39734 37.24105 DYNA EXTERN> -144.82413 -489.40467 0.00000 -278.12383 0.00000 DYNA PRESS> 0.00000 -27.39392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.75792 242.12974 -642.88766 293.24965 DYNA PROP> 21.31212 -399.57706 249.12405 1.18086 41.09088 DYNA INTERN> 80.69150 116.13509 0.00000 35.39734 37.24105 DYNA EXTERN> -144.82413 -489.40467 0.00000 -278.12383 0.00000 DYNA PRESS> 0.00000 -27.39392 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 -400.65734 240.91684 -641.57418 291.78067 DYNA PROP> 21.43752 -398.42035 248.04905 2.23699 -394.08446 DYNA INTERN> 74.76575 113.94539 0.00000 42.75338 32.15880 DYNA EXTERN> -141.35967 -486.53819 0.00000 -277.29963 0.00000 DYNA PRESS> 0.00000 262.72297 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 -400.50411 246.94908 -647.45319 299.08647 DYNA PROP> 21.26506 -398.27501 253.90792 2.22910 278.24337 DYNA INTERN> 83.86050 100.32241 0.00000 42.21457 42.70146 DYNA EXTERN> -168.89748 -471.96826 0.00000 -275.68639 0.00000 DYNA PRESS> 0.00000 -185.49558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.50411 246.94908 -647.45319 299.08647 DYNA PROP> 21.26506 -397.09163 253.90792 3.41248 278.24337 DYNA INTERN> 83.86050 100.32241 0.00000 42.21457 42.70146 DYNA EXTERN> -168.89748 -471.96826 0.00000 -275.68639 0.00000 DYNA PRESS> 0.00000 -185.49558 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 -400.54503 238.25317 -638.79820 288.55463 DYNA PROP> 20.63853 -398.15956 244.86510 2.38547 217.67359 DYNA INTERN> 80.59329 114.26132 0.00000 32.22521 42.52456 DYNA EXTERN> -161.52865 -473.05938 0.00000 -273.81455 0.00000 DYNA PRESS> 0.00000 -145.11573 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 -400.67339 250.53659 -651.20999 303.43141 DYNA PROP> 20.27199 -398.05761 256.89853 2.61578 521.29124 DYNA INTERN> 79.18997 118.94990 0.00000 32.09174 34.96013 DYNA EXTERN> -173.26002 -470.49873 0.00000 -272.64297 0.00000 DYNA PRESS> 0.00000 -347.52749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.00748 247.00430 -646.01178 299.15335 AVER PROP> 21.25267 -396.66587 254.02914 2.34161 251.35615 AVER INTERN> 81.22510 111.33340 0.00000 36.15007 35.64249 AVER EXTERN> -153.99165 -480.64775 0.00000 -275.72345 0.00000 AVER PRESS> 0.00000 -167.57077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1402.00000 3.16235 8.71221 8.69063 10.55158 FLUC PROP> 0.63232 3.16937 8.52787 0.36769 270.20046 FLUC INTERN> 6.19868 7.15637 0.00000 4.24799 4.38125 FLUC EXTERN> 6.71665 6.17693 0.00000 2.51368 0.00000 FLUC PRESS> 0.00000 180.13364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.64568406E-03 -7.64568406E-03 E AT STEP 0 : -392.83921 -392.83921 CORR. COEFFICIENT : -0.69639077 -0.69639077 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.67339 250.53659 -651.20999 303.43141 DYNA PROP> 20.27199 -397.69716 256.89853 2.97623 521.29124 DYNA INTERN> 79.18997 118.94990 0.00000 32.09174 34.96013 DYNA EXTERN> -173.26002 -470.49873 0.00000 -272.64297 0.00000 DYNA PRESS> 0.00000 -347.52749 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 -400.49685 259.07736 -659.57421 313.77535 DYNA PROP> 20.35519 -398.03071 265.39319 2.46614 264.53197 DYNA INTERN> 77.86491 114.04254 0.00000 30.39602 32.58761 DYNA EXTERN> -156.38170 -486.56693 0.00000 -271.51666 0.00000 DYNA PRESS> 0.00000 -176.35465 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 -400.34733 244.40734 -644.75466 296.00810 DYNA PROP> 21.11094 -398.04799 251.17772 2.29934 116.40351 DYNA INTERN> 86.64547 106.54087 0.00000 36.34087 35.32582 DYNA EXTERN> -155.03511 -480.95535 0.00000 -273.61724 0.00000 DYNA PRESS> 0.00000 -77.60234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99057 OLD TEMPERATURE - 296.0081 NEW TEMPERATURE - 290.4541 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7356345 VELOCITY : -2.97684862E-15 -4.06037783E-15 -1.91436488E-03 ANGULAR MOMENTUM : -106.29723 -200.66785 1.89231649E-10 KINETIC ENERGY : 6.44484157E-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> 701200 1402.40000 -404.98120 239.77346 -644.75466 290.39589 DYNA PROP> 21.11094 -402.72607 246.54215 2.25513 115.77486 DYNA INTERN> 86.64547 106.54087 0.00000 36.34087 35.32582 DYNA EXTERN> -155.03511 -480.95535 0.00000 -273.61724 0.00000 DYNA PRESS> 0.00000 -77.18324 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 -404.81296 251.18228 -655.99524 304.21341 DYNA PROP> 21.69978 -402.94305 258.23557 1.86991 355.06948 DYNA INTERN> 83.20273 104.33454 0.00000 40.16974 34.76842 DYNA EXTERN> -156.23209 -488.44776 0.00000 -273.79083 0.00000 DYNA PRESS> 0.00000 -236.71299 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 -405.34255 247.32027 -652.66282 299.53603 DYNA PROP> 20.55343 -402.98484 254.03948 2.35771 -112.49515 DYNA INTERN> 74.70268 116.79350 0.00000 45.47524 25.31390 DYNA EXTERN> -157.16406 -483.78392 0.00000 -274.00017 0.00000 DYNA PRESS> 0.00000 74.99677 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> 701400 1402.80000 -405.34255 247.32027 -652.66282 299.53603 DYNA PROP> 20.55343 -402.24895 254.03948 3.09361 -112.49515 DYNA INTERN> 74.70268 116.79350 0.00000 45.47524 25.31390 DYNA EXTERN> -157.16406 -483.78392 0.00000 -274.00017 0.00000 DYNA PRESS> 0.00000 74.99677 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 -405.13936 237.70067 -642.84002 287.88548 DYNA PROP> 20.14730 -403.06116 244.49114 2.07820 -24.90199 DYNA INTERN> 64.03041 119.33540 0.00000 34.13658 38.80658 DYNA EXTERN> -151.40767 -471.32177 0.00000 -276.41956 0.00000 DYNA PRESS> 0.00000 16.60133 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 -404.76756 247.96622 -652.73378 300.31835 DYNA PROP> 21.45514 -403.02549 255.23721 1.74207 -123.00830 DYNA INTERN> 79.64079 107.50170 0.00000 26.48205 31.04992 DYNA EXTERN> -153.76119 -469.56849 0.00000 -274.07856 0.00000 DYNA PRESS> 0.00000 82.00553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.76756 247.96622 -652.73378 300.31835 DYNA PROP> 21.45514 -400.53390 255.23721 4.23366 -123.00830 DYNA INTERN> 79.64079 107.50170 0.00000 26.48205 31.04992 DYNA EXTERN> -153.76119 -469.56849 0.00000 -274.07856 0.00000 DYNA PRESS> 0.00000 82.00553 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 -404.66001 229.88273 -634.54274 278.41697 DYNA PROP> 22.21747 -403.02170 237.22818 1.63831 776.65490 DYNA INTERN> 93.70178 114.46435 0.00000 38.84495 35.23576 DYNA EXTERN> -162.31944 -477.29372 0.00000 -277.17643 0.00000 DYNA PRESS> 0.00000 -517.76993 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 -404.94266 251.25060 -656.19326 304.29616 DYNA PROP> 20.83697 -403.08241 258.08779 1.86025 -2.09086 DYNA INTERN> 73.98566 107.41672 0.00000 26.80284 32.63074 DYNA EXTERN> -146.26579 -474.30665 0.00000 -276.45678 0.00000 DYNA PRESS> 0.00000 1.39390 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> 701800 1403.60000 -404.94266 251.25060 -656.19326 304.29616 DYNA PROP> 20.83697 -402.89770 258.08779 2.04496 -2.09086 DYNA INTERN> 73.98566 107.41672 0.00000 26.80284 32.63074 DYNA EXTERN> -146.26579 -474.30665 0.00000 -276.45678 0.00000 DYNA PRESS> 0.00000 1.39390 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 -405.33958 237.93939 -643.27897 288.17460 DYNA PROP> 21.08347 -403.18287 244.70678 2.15672 460.01958 DYNA INTERN> 77.96469 129.06421 0.00000 36.46979 37.18752 DYNA EXTERN> -164.19965 -482.68113 0.00000 -277.08440 0.00000 DYNA PRESS> 0.00000 -306.67972 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 -405.43150 248.36032 -653.79182 300.79566 DYNA PROP> 20.74141 -403.06522 254.86814 2.36628 45.99546 DYNA INTERN> 76.75879 113.34080 0.00000 25.32747 39.44369 DYNA EXTERN> -150.87876 -480.68105 0.00000 -277.10277 0.00000 DYNA PRESS> 0.00000 -30.66364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.24714 245.70175 -649.94889 297.57580 AVER PROP> 20.82516 -402.00918 252.41765 2.23795 242.32487 AVER INTERN> 78.65722 111.68840 0.00000 35.72050 33.13148 AVER EXTERN> -154.14908 -480.26089 0.00000 -274.73652 0.00000 AVER PRESS> 0.00000 -161.54991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1404.00000 2.02068 8.74245 8.67716 10.58821 FLUC PROP> 0.58919 1.98138 8.53343 0.37539 258.28214 FLUC INTERN> 6.22256 7.86818 0.00000 5.03691 3.81261 FLUC EXTERN> 7.54746 7.19187 0.00000 1.98494 0.00000 FLUC PRESS> 0.00000 172.18809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.90928535E-03 -4.90928535E-03 E AT STEP 0 : -399.55209 -399.55209 CORR. COEFFICIENT : -0.71525354 -0.71525354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43150 248.36032 -653.79182 300.79566 DYNA PROP> 20.74141 -404.44058 254.86814 0.99091 45.99546 DYNA INTERN> 76.75879 113.34080 0.00000 25.32747 39.44369 DYNA EXTERN> -150.87876 -480.68105 0.00000 -277.10277 0.00000 DYNA PRESS> 0.00000 -30.66364 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 -405.37902 255.77413 -661.15315 309.77473 DYNA PROP> 20.23068 -403.03036 262.28296 2.34866 801.16867 DYNA INTERN> 80.14056 108.70533 0.00000 26.44877 37.68708 DYNA EXTERN> -153.60494 -484.25250 0.00000 -276.27745 0.00000 DYNA PRESS> 0.00000 -534.11244 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 -405.68493 254.49750 -660.18243 308.22856 DYNA PROP> 20.06168 -403.04554 260.69277 2.63939 531.15810 DYNA INTERN> 73.10903 103.45603 0.00000 31.56435 24.91129 DYNA EXTERN> -153.72451 -462.26640 0.00000 -277.23222 0.00000 DYNA PRESS> 0.00000 -354.10540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68493 254.49750 -660.18243 308.22856 DYNA PROP> 20.06168 -403.89175 260.69277 1.79318 531.15810 DYNA INTERN> 73.10903 103.45603 0.00000 31.56435 24.91129 DYNA EXTERN> -153.72451 -462.26640 0.00000 -277.23222 0.00000 DYNA PRESS> 0.00000 -354.10540 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 -404.66702 237.34699 -642.01401 287.45714 DYNA PROP> 21.72485 -403.17104 244.57211 1.49598 13.23718 DYNA INTERN> 76.63160 116.42781 0.00000 31.74563 29.79267 DYNA EXTERN> -153.60817 -465.10984 0.00000 -277.89373 0.00000 DYNA PRESS> 0.00000 -8.82479 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 -405.35097 246.25944 -651.61041 298.25123 DYNA PROP> 20.30873 -403.17914 252.94487 2.17184 568.17303 DYNA INTERN> 76.49571 116.21445 0.00000 33.37114 34.23386 DYNA EXTERN> -158.89327 -473.21325 0.00000 -279.81906 0.00000 DYNA PRESS> 0.00000 -378.78202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.35097 246.25944 -651.61041 298.25123 DYNA PROP> 20.30873 -403.85792 252.94487 1.49305 568.17303 DYNA INTERN> 76.49571 116.21445 0.00000 33.37114 34.23386 DYNA EXTERN> -158.89327 -473.21325 0.00000 -279.81906 0.00000 DYNA PRESS> 0.00000 -378.78202 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 -404.87776 239.01839 -643.89615 289.48141 DYNA PROP> 20.84021 -403.13955 245.97248 1.73821 140.04766 DYNA INTERN> 80.26148 102.63312 0.00000 35.22934 31.85607 DYNA EXTERN> -145.63463 -471.76031 0.00000 -276.48121 0.00000 DYNA PRESS> 0.00000 -93.36510 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 -405.53129 239.29875 -644.83005 289.82097 DYNA PROP> 19.74425 -403.08270 245.46337 2.44859 119.41014 DYNA INTERN> 76.27339 102.38439 0.00000 39.22890 34.10881 DYNA EXTERN> -146.60458 -473.89132 0.00000 -276.32965 0.00000 DYNA PRESS> 0.00000 -79.60676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.53129 239.29875 -644.83005 289.82097 DYNA PROP> 19.74425 -404.09402 245.46337 1.43728 119.41014 DYNA INTERN> 76.27339 102.38439 0.00000 39.22890 34.10881 DYNA EXTERN> -146.60458 -473.89132 0.00000 -276.32965 0.00000 DYNA PRESS> 0.00000 -79.60676 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 -405.04382 248.11641 -653.16023 300.50026 DYNA PROP> 21.51655 -403.23051 255.05406 1.81331 452.43103 DYNA INTERN> 81.10873 109.51273 0.00000 33.90719 34.49889 DYNA EXTERN> -159.37366 -477.20986 0.00000 -275.60424 0.00000 DYNA PRESS> 0.00000 -301.62069 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 -405.62519 266.30337 -671.92856 322.52696 DYNA PROP> 20.41390 -403.16251 272.64201 2.46268 -229.21866 DYNA INTERN> 74.91302 103.13061 0.00000 28.98649 30.15619 DYNA EXTERN> -151.55007 -487.32380 0.00000 -270.24100 0.00000 DYNA PRESS> 0.00000 152.81244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62519 266.30337 -671.92856 322.52696 DYNA PROP> 20.41390 -406.58999 272.64201 -0.96480 -229.21866 DYNA INTERN> 74.91302 103.13061 0.00000 28.98649 30.15619 DYNA EXTERN> -151.55007 -487.32380 0.00000 -270.24100 0.00000 DYNA PRESS> 0.00000 152.81244 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 -405.34901 238.08073 -643.42974 288.34578 DYNA PROP> 20.55418 -403.03279 244.56303 2.31621 443.73500 DYNA INTERN> 84.25026 107.05185 0.00000 37.40323 37.78784 DYNA EXTERN> -157.33603 -479.55574 0.00000 -273.03115 0.00000 DYNA PRESS> 0.00000 -295.82334 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 -405.85247 253.09917 -658.95164 306.53501 DYNA PROP> 19.68387 -403.22374 259.34217 2.62873 -70.64725 DYNA INTERN> 73.81975 117.12828 0.00000 31.58289 32.48040 DYNA EXTERN> -144.75674 -492.19863 0.00000 -277.00758 0.00000 DYNA PRESS> 0.00000 47.09817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.30561 243.20237 -648.50798 294.54874 AVER PROP> 20.67524 -403.10448 249.80551 2.20113 245.62188 AVER INTERN> 78.23179 108.74735 0.00000 33.88663 35.06666 AVER EXTERN> -153.25140 -475.05459 0.00000 -276.13442 0.00000 AVER PRESS> 0.00000 -163.74792 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1406.00000 0.39461 9.12344 9.35434 11.04963 FLUC PROP> 0.65635 0.08434 8.90439 0.42448 276.53622 FLUC INTERN> 6.18068 6.83955 0.00000 4.17434 3.65829 FLUC EXTERN> 5.61084 7.78674 0.00000 2.66533 0.00000 FLUC PRESS> 0.00000 184.35748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.29078985E-05 -9.29078985E-05 E AT STEP 0 : -403.05798 -403.05798 CORR. COEFFICIENT : -0.31801856 -0.31801856 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.85247 253.09917 -658.95164 306.53501 DYNA PROP> 19.68387 -405.39081 259.34217 0.46166 -70.64725 DYNA INTERN> 73.81975 117.12828 0.00000 31.58289 32.48040 DYNA EXTERN> -144.75674 -492.19863 0.00000 -277.00758 0.00000 DYNA PRESS> 0.00000 47.09817 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 -405.41226 241.92361 -647.33587 293.00000 DYNA PROP> 20.91868 -403.28881 248.63906 2.12345 134.36957 DYNA INTERN> 80.77882 104.39565 0.00000 37.46744 43.38926 DYNA EXTERN> -153.15242 -478.33623 0.00000 -281.87840 0.00000 DYNA PRESS> 0.00000 -89.57972 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 -405.64890 249.91062 -655.55952 302.67328 DYNA PROP> 20.06589 -403.23460 256.12600 2.41430 323.39669 DYNA INTERN> 75.92170 110.86778 0.00000 27.59771 38.47168 DYNA EXTERN> -147.01071 -482.58684 0.00000 -278.82084 0.00000 DYNA PRESS> 0.00000 -215.59779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64890 249.91062 -655.55952 302.67328 DYNA PROP> 20.06589 -404.57805 256.12600 1.07085 323.39669 DYNA INTERN> 75.92170 110.86778 0.00000 27.59771 38.47168 DYNA EXTERN> -147.01071 -482.58684 0.00000 -278.82084 0.00000 DYNA PRESS> 0.00000 -215.59779 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 -405.69648 248.48323 -654.17970 300.94452 DYNA PROP> 20.55018 -403.11527 254.88415 2.58121 577.26035 DYNA INTERN> 73.34237 107.88866 0.00000 41.22328 29.18951 DYNA EXTERN> -154.94905 -477.52028 0.00000 -273.35419 0.00000 DYNA PRESS> 0.00000 -384.84024 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 -405.84308 237.00528 -642.84836 287.04328 DYNA PROP> 19.79556 -403.26857 243.31184 2.57451 -30.38812 DYNA INTERN> 66.01726 115.56295 0.00000 33.80533 30.60534 DYNA EXTERN> -141.88638 -473.94874 0.00000 -273.00411 0.00000 DYNA PRESS> 0.00000 20.25875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.84308 237.00528 -642.84836 287.04328 DYNA PROP> 19.79556 -403.82444 243.31184 2.01864 -30.38812 DYNA INTERN> 66.01726 115.56295 0.00000 33.80533 30.60534 DYNA EXTERN> -141.88638 -473.94874 0.00000 -273.00411 0.00000 DYNA PRESS> 0.00000 20.25875 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 -405.64544 245.48819 -651.13363 297.31715 DYNA PROP> 19.77357 -403.05060 251.69072 2.59484 408.00644 DYNA INTERN> 74.87779 110.33084 0.00000 42.05097 34.21803 DYNA EXTERN> -159.15017 -475.93657 0.00000 -277.52453 0.00000 DYNA PRESS> 0.00000 -272.00429 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 -404.97014 239.30551 -644.27564 289.82914 DYNA PROP> 21.43736 -403.14205 246.39863 1.82809 197.49866 DYNA INTERN> 85.02700 113.54171 0.00000 25.89917 33.18004 DYNA EXTERN> -141.01404 -484.28903 0.00000 -276.62049 0.00000 DYNA PRESS> 0.00000 -131.66577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97014 239.30551 -644.27564 289.82914 DYNA PROP> 21.43736 -404.40039 246.39863 0.56975 197.49866 DYNA INTERN> 85.02700 113.54171 0.00000 25.89917 33.18004 DYNA EXTERN> -141.01404 -484.28903 0.00000 -276.62049 0.00000 DYNA PRESS> 0.00000 -131.66577 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 -405.31692 248.85209 -654.16901 301.39126 DYNA PROP> 20.27615 -402.79970 255.04975 2.51721 -23.91743 DYNA INTERN> 79.45863 90.12366 0.00000 42.02668 32.59831 DYNA EXTERN> -148.30918 -475.35829 0.00000 -274.70883 0.00000 DYNA PRESS> 0.00000 15.94495 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 -405.26191 246.13859 -651.40050 298.10486 DYNA PROP> 20.45428 -402.77734 252.52552 2.48458 559.54447 DYNA INTERN> 75.60003 96.53738 0.00000 40.11629 45.50461 DYNA EXTERN> -156.17810 -478.17829 0.00000 -274.80242 0.00000 DYNA PRESS> 0.00000 -373.02965 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> 703800 1407.60000 -405.26191 246.13859 -651.40050 298.10486 DYNA PROP> 20.45428 -403.35946 252.52552 1.90245 559.54447 DYNA INTERN> 75.60003 96.53738 0.00000 40.11629 45.50461 DYNA EXTERN> -156.17810 -478.17829 0.00000 -274.80242 0.00000 DYNA PRESS> 0.00000 -373.02965 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 -404.55328 233.61430 -638.16758 282.93637 DYNA PROP> 21.06660 -402.66120 240.44765 1.89208 438.05805 DYNA INTERN> 94.13695 106.70061 0.00000 40.95549 31.69020 DYNA EXTERN> -151.37958 -490.29354 0.00000 -269.97770 0.00000 DYNA PRESS> 0.00000 -292.03870 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 -404.90696 248.66193 -653.56889 301.16095 DYNA PROP> 20.49008 -402.85840 255.30792 2.04856 559.30126 DYNA INTERN> 78.40467 115.31630 0.00000 35.09402 32.65471 DYNA EXTERN> -155.39117 -492.94843 0.00000 -266.69899 0.00000 DYNA PRESS> 0.00000 -372.86751 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 1408.00000 -405.26252 243.24355 -648.50608 294.59861 AVER PROP> 20.63841 -403.05301 249.87386 2.20951 257.99738 AVER INTERN> 78.55044 107.37048 0.00000 36.81796 34.41434 AVER EXTERN> -151.84017 -478.85451 0.00000 -274.96462 0.00000 AVER PRESS> 0.00000 -171.99826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1408.00000 0.49788 8.59541 8.83679 10.41012 FLUC PROP> 0.71407 0.25274 8.33169 0.46794 268.94604 FLUC INTERN> 6.54985 7.19394 0.00000 4.82283 4.01414 FLUC EXTERN> 8.38281 8.61207 0.00000 3.79214 0.00000 FLUC PRESS> 0.00000 179.29736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.87037362E-04 7.87037362E-04 E AT STEP 0 : -403.44692 -403.44692 CORR. COEFFICIENT : 0.89893520 0.89893520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90696 248.66193 -653.56889 301.16095 DYNA PROP> 20.49008 -404.72528 255.30792 0.18168 559.30126 DYNA INTERN> 78.40467 115.31630 0.00000 35.09402 32.65471 DYNA EXTERN> -155.39117 -492.94843 0.00000 -266.69899 0.00000 DYNA PRESS> 0.00000 -372.86751 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 -404.86625 256.14566 -661.01191 310.22469 DYNA PROP> 21.04572 -402.74108 262.60723 2.12517 236.14538 DYNA INTERN> 88.82338 98.72178 0.00000 29.21463 29.79901 DYNA EXTERN> -156.50429 -483.04311 0.00000 -268.02331 0.00000 DYNA PRESS> 0.00000 -157.43025 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 -404.79359 241.46481 -646.25840 292.44434 DYNA PROP> 20.93036 -402.69724 248.03501 2.09635 12.28869 DYNA INTERN> 85.87742 105.02068 0.00000 30.45449 35.51272 DYNA EXTERN> -158.28384 -478.62436 0.00000 -266.21554 0.00000 DYNA PRESS> 0.00000 -8.19246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98598 OLD TEMPERATURE - 292.4443 NEW TEMPERATURE - 284.3044 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2253778 VELOCITY : -1.24692665E-14 -2.22223552E-16 -3.75592184E-04 ANGULAR MOMENTUM : -269.55559 235.13484 -2.77812530E-10 KINETIC ENERGY : 2.48082370E-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> 704200 1408.40000 -411.63848 234.61993 -646.25840 284.15431 DYNA PROP> 20.93036 -409.44949 241.18798 2.18899 11.45151 DYNA INTERN> 85.87742 105.02068 0.00000 30.45449 35.51272 DYNA EXTERN> -158.28384 -478.62436 0.00000 -266.21554 0.00000 DYNA PRESS> 0.00000 -7.63434 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 -412.39432 249.10078 -661.49511 301.69246 DYNA PROP> 19.74106 -409.75323 255.01409 2.64109 445.12443 DYNA INTERN> 76.73079 107.45542 0.00000 36.11252 29.51863 DYNA EXTERN> -154.73691 -485.95896 0.00000 -270.61660 0.00000 DYNA PRESS> 0.00000 -296.74962 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 -411.59809 234.87523 -646.47333 284.46352 DYNA PROP> 20.99685 -409.86845 241.48374 1.72964 135.75127 DYNA INTERN> 77.84761 112.83434 0.00000 35.89926 32.69851 DYNA EXTERN> -153.11040 -480.83935 0.00000 -271.80330 0.00000 DYNA PRESS> 0.00000 -90.50085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03866 OLD TEMPERATURE - 284.4635 NEW TEMPERATURE - 306.8847 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2341334 VELOCITY : -6.05458168E-15 3.16679609E-15 -2.04155344E-03 ANGULAR MOMENTUM : 31.974703 24.892885 -1.15288873E-10 KINETIC ENERGY : 7.32966820E-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> 704400 1408.80000 -393.09451 253.37882 -646.47333 306.87370 DYNA PROP> 20.99685 -390.88928 259.99090 2.20523 137.79666 DYNA INTERN> 77.84761 112.83434 0.00000 35.89926 32.69851 DYNA EXTERN> -153.11040 -480.83935 0.00000 -271.80330 0.00000 DYNA PRESS> 0.00000 -91.86444 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 -393.12923 243.93564 -637.06487 295.43682 DYNA PROP> 20.60421 -391.12372 250.62555 2.00551 200.61769 DYNA INTERN> 74.45224 114.57349 0.00000 40.51932 42.77352 DYNA EXTERN> -149.83544 -487.39462 0.00000 -272.15339 0.00000 DYNA PRESS> 0.00000 -133.74513 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 -394.08799 254.85707 -648.94506 308.66405 DYNA PROP> 19.41521 -391.08880 260.79664 2.99918 501.21347 DYNA INTERN> 74.12002 113.33745 0.00000 37.78977 34.59758 DYNA EXTERN> -156.58136 -477.10684 0.00000 -275.10168 0.00000 DYNA PRESS> 0.00000 -334.14232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98246 OLD TEMPERATURE - 308.6641 NEW TEMPERATURE - 297.9294 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2453889 VELOCITY : -4.53348672E-16 -3.04332629E-15 -2.82396331E-03 ANGULAR MOMENTUM : 39.685319 8.8912107 6.25083173E-11 KINETIC ENERGY : 1.40242908E-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> 704600 1409.20000 -402.96734 245.97772 -648.94506 297.91003 DYNA PROP> 19.41521 -400.98625 251.91476 1.98109 499.98317 DYNA INTERN> 74.12002 113.33745 0.00000 37.78977 34.59758 DYNA EXTERN> -156.58136 -477.10684 0.00000 -275.10168 0.00000 DYNA PRESS> 0.00000 -333.32211 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 -402.21655 250.71721 -652.93376 303.65015 DYNA PROP> 20.23644 -400.20677 257.21801 2.00978 664.35504 DYNA INTERN> 80.51536 120.14397 0.00000 29.99934 34.08778 DYNA EXTERN> -168.41030 -471.75867 0.00000 -277.51123 0.00000 DYNA PRESS> 0.00000 -442.90336 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 -402.88322 257.07991 -659.96313 311.35619 DYNA PROP> 19.93419 -400.00748 263.14112 2.87574 -130.38338 DYNA INTERN> 71.22731 98.94109 0.00000 35.59330 34.45843 DYNA EXTERN> -151.71629 -474.71809 0.00000 -273.74889 0.00000 DYNA PRESS> 0.00000 86.92225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88322 257.07991 -659.96313 311.35619 DYNA PROP> 19.93419 -401.26223 263.14112 1.62098 -130.38338 DYNA INTERN> 71.22731 98.94109 0.00000 35.59330 34.45843 DYNA EXTERN> -151.71629 -474.71809 0.00000 -273.74889 0.00000 DYNA PRESS> 0.00000 86.92225 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 -402.62829 249.48028 -652.10857 302.15208 DYNA PROP> 19.97593 -400.15895 255.90809 2.46934 373.58192 DYNA INTERN> 70.12443 104.76831 0.00000 38.27636 42.25612 DYNA EXTERN> -155.47436 -478.34470 0.00000 -273.71474 0.00000 DYNA PRESS> 0.00000 -249.05461 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 -402.29902 251.39949 -653.69851 304.47648 DYNA PROP> 20.54201 -400.12779 258.19844 2.17123 18.84221 DYNA INTERN> 75.14870 106.53187 0.00000 38.71160 33.74026 DYNA EXTERN> -157.26916 -477.68156 0.00000 -272.88021 0.00000 DYNA PRESS> 0.00000 -12.56147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.94497 246.37510 -649.32006 298.39131 AVER PROP> 20.38328 -400.77904 252.87129 2.16593 262.87608 AVER INTERN> 76.57884 108.69378 0.00000 36.87607 35.61768 AVER EXTERN> -155.41835 -479.97418 0.00000 -271.69391 0.00000 AVER PRESS> 0.00000 -175.25072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1410.00000 5.96475 9.94023 9.55772 12.03888 FLUC PROP> 0.57558 5.97927 9.80522 0.35327 230.88881 FLUC INTERN> 6.18757 7.21011 0.00000 5.16503 4.21030 FLUC EXTERN> 7.25450 6.69040 0.00000 3.07826 0.00000 FLUC PRESS> 0.00000 153.92587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.20319671E-03 7.20319671E-03 E AT STEP 0 : -404.38424 -404.38424 CORR. COEFFICIENT : 0.34776520 0.34776520 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.29902 251.39949 -653.69851 304.47648 DYNA PROP> 20.54201 -400.50801 258.19844 1.79101 18.84221 DYNA INTERN> 75.14870 106.53187 0.00000 38.71160 33.74026 DYNA EXTERN> -157.26916 -477.68156 0.00000 -272.88021 0.00000 DYNA PRESS> 0.00000 -12.56147 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 -402.25763 249.65132 -651.90895 302.35922 DYNA PROP> 20.21856 -399.98114 256.22271 2.27650 272.06675 DYNA INTERN> 78.42044 112.97684 0.00000 31.33895 28.59150 DYNA EXTERN> -158.70596 -471.77841 0.00000 -272.75230 0.00000 DYNA PRESS> 0.00000 -181.37783 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 -402.42815 254.67682 -657.10497 308.44574 DYNA PROP> 20.34846 -400.23679 261.42515 2.19136 815.16557 DYNA INTERN> 78.71601 108.27661 0.00000 37.14502 29.86034 DYNA EXTERN> -152.12175 -484.96375 0.00000 -274.01745 0.00000 DYNA PRESS> 0.00000 -543.44371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.42815 254.67682 -657.10497 308.44574 DYNA PROP> 20.34846 -400.47954 261.42515 1.94861 815.16557 DYNA INTERN> 78.71601 108.27661 0.00000 37.14502 29.86034 DYNA EXTERN> -152.12175 -484.96375 0.00000 -274.01745 0.00000 DYNA PRESS> 0.00000 -543.44371 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 -401.97796 247.86731 -649.84528 300.19857 DYNA PROP> 21.08017 -400.21795 255.01911 1.76001 277.61848 DYNA INTERN> 75.04125 116.93231 0.00000 42.11641 38.69016 DYNA EXTERN> -158.42550 -490.60916 0.00000 -273.59074 0.00000 DYNA PRESS> 0.00000 -185.07899 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 -401.87266 239.28213 -641.15479 289.80083 DYNA PROP> 21.22617 -400.10641 246.41578 1.76625 -375.38626 DYNA INTERN> 76.57777 106.36232 0.00000 46.90307 34.94587 DYNA EXTERN> -154.74758 -480.33522 0.00000 -270.86102 0.00000 DYNA PRESS> 0.00000 250.25750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99310 OLD TEMPERATURE - 289.8008 NEW TEMPERATURE - 285.8165 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.4129688 VELOCITY : -5.91392427E-15 -1.31359372E-14 -7.33691891E-03 ANGULAR MOMENTUM : 141.55422 -92.708657 -7.85954112E-12 KINETIC ENERGY : 9.46651761E-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> 705400 1410.80000 -405.28632 235.86847 -641.15479 285.66646 DYNA PROP> 21.22617 -402.90350 243.00117 2.38282 -375.82604 DYNA INTERN> 76.57777 106.36232 0.00000 46.90307 34.94587 DYNA EXTERN> -154.74758 -480.33522 0.00000 -270.86102 0.00000 DYNA PRESS> 0.00000 250.55069 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 -405.82691 242.67047 -648.49737 293.90453 DYNA PROP> 21.05042 -403.45854 249.35823 2.36836 391.23107 DYNA INTERN> 88.00757 101.52847 0.00000 41.62400 32.62015 DYNA EXTERN> -148.75326 -494.33774 0.00000 -269.18655 0.00000 DYNA PRESS> 0.00000 -260.82071 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 -405.62771 248.57993 -654.20764 301.06164 DYNA PROP> 20.63271 -403.25565 255.18212 2.37206 131.05169 DYNA INTERN> 76.64239 104.37365 0.00000 31.54395 40.38617 DYNA EXTERN> -160.92189 -477.56837 0.00000 -268.66355 0.00000 DYNA PRESS> 0.00000 -87.36779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62771 248.57993 -654.20764 301.06164 DYNA PROP> 20.63271 -403.85232 255.18212 1.77538 131.05169 DYNA INTERN> 76.64239 104.37365 0.00000 31.54395 40.38617 DYNA EXTERN> -160.92189 -477.56837 0.00000 -268.66355 0.00000 DYNA PRESS> 0.00000 -87.36779 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 -406.14785 242.94595 -649.09380 294.23818 DYNA PROP> 20.08119 -403.21872 249.15616 2.92913 -74.48095 DYNA INTERN> 78.73184 106.99907 0.00000 36.20209 40.90231 DYNA EXTERN> -154.16350 -487.23922 0.00000 -270.52639 0.00000 DYNA PRESS> 0.00000 49.65397 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 -405.66673 243.38916 -649.05589 294.77496 DYNA PROP> 21.15300 -403.42352 250.09826 2.24321 244.23281 DYNA INTERN> 81.67669 115.84157 0.00000 27.03977 37.57250 DYNA EXTERN> -149.58041 -488.06697 0.00000 -273.53903 0.00000 DYNA PRESS> 0.00000 -162.82187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66673 243.38916 -649.05589 294.77496 DYNA PROP> 21.15300 -402.03942 250.09826 3.62731 244.23281 DYNA INTERN> 81.67669 115.84157 0.00000 27.03977 37.57250 DYNA EXTERN> -149.58041 -488.06697 0.00000 -273.53903 0.00000 DYNA PRESS> 0.00000 -162.82187 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 -405.24185 242.20695 -647.44881 293.34316 DYNA PROP> 21.90154 -403.54269 249.39623 1.69917 522.55132 DYNA INTERN> 85.33729 109.16298 0.00000 30.18247 37.39755 DYNA EXTERN> -158.39912 -474.13577 0.00000 -276.99421 0.00000 DYNA PRESS> 0.00000 -348.36754 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 -405.68834 253.55837 -659.24671 307.09116 DYNA PROP> 20.93831 -403.37408 260.26268 2.31426 639.80614 DYNA INTERN> 85.98468 97.15972 0.00000 31.57735 30.01762 DYNA EXTERN> -165.73040 -461.93510 0.00000 -276.32060 0.00000 DYNA PRESS> 0.00000 -426.53743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.34580 246.75114 -651.09694 298.84674 AVER PROP> 20.75158 -402.10601 253.47038 2.23979 236.38729 AVER INTERN> 79.15918 109.18652 0.00000 35.91350 35.19007 AVER EXTERN> -155.90962 -481.54636 0.00000 -273.09024 0.00000 AVER PRESS> 0.00000 -157.59153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1412.00000 1.64988 8.62410 8.80607 10.44488 FLUC PROP> 0.61508 1.60450 8.43255 0.36966 280.85281 FLUC INTERN> 6.14500 6.96609 0.00000 4.28124 4.11051 FLUC EXTERN> 6.63750 7.22417 0.00000 2.49967 0.00000 FLUC PRESS> 0.00000 187.23521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.73587975E-03 -4.73587975E-03 E AT STEP 0 : -399.73570 -399.73570 CORR. COEFFICIENT : -0.85205782 -0.85205782 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68834 253.55837 -659.24671 307.09116 DYNA PROP> 20.93831 -403.87473 260.26268 1.81361 639.80614 DYNA INTERN> 85.98468 97.15972 0.00000 31.57735 30.01762 DYNA EXTERN> -165.73040 -461.93510 0.00000 -276.32060 0.00000 DYNA PRESS> 0.00000 -426.53743 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 -405.54620 237.72346 -643.26966 287.91308 DYNA PROP> 21.18703 -403.52271 244.69956 2.02349 -63.87541 DYNA INTERN> 79.58384 108.78345 0.00000 38.79168 28.43075 DYNA EXTERN> -151.68390 -471.02764 0.00000 -276.14783 0.00000 DYNA PRESS> 0.00000 42.58361 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 -405.99563 250.47815 -656.47378 303.36062 DYNA PROP> 19.86996 -403.34601 256.90484 2.64962 629.32944 DYNA INTERN> 75.13558 104.73811 0.00000 27.62049 42.45364 DYNA EXTERN> -156.20989 -474.22687 0.00000 -275.98484 0.00000 DYNA PRESS> 0.00000 -419.55296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.99563 250.47815 -656.47378 303.36062 DYNA PROP> 19.86996 -404.94254 256.90484 1.05308 629.32944 DYNA INTERN> 75.13558 104.73811 0.00000 27.62049 42.45364 DYNA EXTERN> -156.20989 -474.22687 0.00000 -275.98484 0.00000 DYNA PRESS> 0.00000 -419.55296 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 -405.49878 248.31650 -653.81528 300.74259 DYNA PROP> 20.92653 -403.22599 255.05604 2.27279 791.90764 DYNA INTERN> 87.69261 107.90060 0.00000 34.08616 32.44628 DYNA EXTERN> -154.71727 -489.85441 0.00000 -271.36925 0.00000 DYNA PRESS> 0.00000 -527.93843 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 -405.49158 249.47877 -654.97036 302.15025 DYNA PROP> 21.10163 -403.33019 256.27104 2.16139 415.92443 DYNA INTERN> 78.95177 116.07004 0.00000 32.12992 31.86462 DYNA EXTERN> -157.91280 -484.29620 0.00000 -271.77771 0.00000 DYNA PRESS> 0.00000 -277.28295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49158 249.47877 -654.97036 302.15025 DYNA PROP> 21.10163 -402.72502 256.27104 2.76657 415.92443 DYNA INTERN> 78.95177 116.07004 0.00000 32.12992 31.86462 DYNA EXTERN> -157.91280 -484.29620 0.00000 -271.77771 0.00000 DYNA PRESS> 0.00000 -277.28295 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 -405.60399 243.12031 -648.72430 294.44935 DYNA PROP> 20.37826 -403.43983 249.68832 2.16416 -248.39877 DYNA INTERN> 75.12105 115.71916 0.00000 38.85486 32.63577 DYNA EXTERN> -152.34394 -483.57003 0.00000 -275.14117 0.00000 DYNA PRESS> 0.00000 165.59918 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 -405.75281 247.96903 -653.72184 300.32176 DYNA PROP> 20.58316 -403.38263 254.46723 2.37018 379.22758 DYNA INTERN> 83.45194 100.40484 0.00000 37.77883 34.48128 DYNA EXTERN> -152.63041 -484.33943 0.00000 -272.86889 0.00000 DYNA PRESS> 0.00000 -252.81838 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> 706600 1413.20000 -405.75281 247.96903 -653.72184 300.32176 DYNA PROP> 20.58316 -402.11266 254.46723 3.64015 379.22758 DYNA INTERN> 83.45194 100.40484 0.00000 37.77883 34.48128 DYNA EXTERN> -152.63041 -484.33943 0.00000 -272.86889 0.00000 DYNA PRESS> 0.00000 -252.81838 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 -405.89868 251.53673 -657.43540 304.64269 DYNA PROP> 20.75300 -403.49482 257.98048 2.40385 -127.02115 DYNA INTERN> 70.59921 105.49076 0.00000 27.80155 30.08522 DYNA EXTERN> -146.56927 -473.83974 0.00000 -271.00314 0.00000 DYNA PRESS> 0.00000 84.68077 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 -405.90457 249.03731 -654.94189 301.61559 DYNA PROP> 19.61046 -403.39806 255.26077 2.50652 62.43971 DYNA INTERN> 77.07116 112.21161 0.00000 31.64491 35.94987 DYNA EXTERN> -164.13864 -473.24446 0.00000 -274.43634 0.00000 DYNA PRESS> 0.00000 -41.62648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90457 249.03731 -654.94189 301.61559 DYNA PROP> 19.61046 -402.75429 255.26077 3.15029 62.43971 DYNA INTERN> 77.07116 112.21161 0.00000 31.64491 35.94987 DYNA EXTERN> -164.13864 -473.24446 0.00000 -274.43634 0.00000 DYNA PRESS> 0.00000 -41.62648 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 -405.55556 245.65981 -651.21538 297.52501 DYNA PROP> 20.89792 -403.47257 252.30620 2.08299 241.58747 DYNA INTERN> 89.60438 102.78430 0.00000 29.10047 37.55237 DYNA EXTERN> -161.98441 -474.45097 0.00000 -273.82151 0.00000 DYNA PRESS> 0.00000 -161.05832 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 -406.47576 257.33169 -663.80745 311.66112 DYNA PROP> 18.81333 -403.29601 263.13276 3.17974 -18.54472 DYNA INTERN> 69.44289 106.41458 0.00000 34.48235 32.79724 DYNA EXTERN> -156.15648 -476.49001 0.00000 -274.29802 0.00000 DYNA PRESS> 0.00000 12.36315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.63221 245.60754 -651.23974 297.46170 AVER PROP> 20.67736 -403.40874 252.27419 2.22346 242.61312 AVER INTERN> 79.71344 107.77501 0.00000 34.46843 34.95147 AVER EXTERN> -157.60694 -476.40081 0.00000 -274.14034 0.00000 AVER PRESS> 0.00000 -161.74208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1414.00000 0.34553 7.95341 8.15990 9.63258 FLUC PROP> 0.62251 0.10109 7.74828 0.36647 239.82674 FLUC INTERN> 6.24038 7.10281 0.00000 3.65726 4.08001 FLUC EXTERN> 6.26672 7.24519 0.00000 2.02422 0.00000 FLUC PRESS> 0.00000 159.88449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.55137598E-04 -1.55137598E-04 E AT STEP 0 : -403.33110 -403.33110 CORR. COEFFICIENT : -0.44301355 -0.44301355 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47576 257.33169 -663.80745 311.66112 DYNA PROP> 18.81333 -402.91441 263.13276 3.56135 -18.54472 DYNA INTERN> 69.44289 106.41458 0.00000 34.48235 32.79724 DYNA EXTERN> -156.15648 -476.49001 0.00000 -274.29802 0.00000 DYNA PRESS> 0.00000 12.36315 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 -405.68275 244.02650 -649.70925 295.54686 DYNA PROP> 20.43725 -403.35794 250.47545 2.32481 41.51921 DYNA INTERN> 76.73166 107.09133 0.00000 29.31620 41.65072 DYNA EXTERN> -169.81158 -459.67024 0.00000 -275.01735 0.00000 DYNA PRESS> 0.00000 -27.67947 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 -405.93254 245.46038 -651.39292 297.28347 DYNA PROP> 20.45401 -403.43769 251.89926 2.49484 70.55937 DYNA INTERN> 79.31586 106.20720 0.00000 31.72453 29.49069 DYNA EXTERN> -165.72000 -454.45314 0.00000 -277.95808 0.00000 DYNA PRESS> 0.00000 -47.03958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93254 245.46038 -651.39292 297.28347 DYNA PROP> 20.45401 -402.66189 251.89926 3.27065 70.55937 DYNA INTERN> 79.31586 106.20720 0.00000 31.72453 29.49069 DYNA EXTERN> -165.72000 -454.45314 0.00000 -277.95808 0.00000 DYNA PRESS> 0.00000 -47.03958 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 -405.56208 244.44806 -650.01014 296.05742 DYNA PROP> 21.35752 -403.33107 251.37062 2.23101 291.08013 DYNA INTERN> 87.38301 95.02879 0.00000 35.77575 37.08738 DYNA EXTERN> -147.61939 -481.60240 0.00000 -276.06327 0.00000 DYNA PRESS> 0.00000 -194.05342 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 -405.95968 242.31301 -648.27269 293.47161 DYNA PROP> 20.15647 -403.28399 248.58891 2.67570 411.32977 DYNA INTERN> 75.11099 107.04020 0.00000 41.03299 37.07162 DYNA EXTERN> -162.63476 -468.05943 0.00000 -277.83429 0.00000 DYNA PRESS> 0.00000 -274.21985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95968 242.31301 -648.27269 293.47161 DYNA PROP> 20.15647 -403.99304 248.58891 1.96665 411.32977 DYNA INTERN> 75.11099 107.04020 0.00000 41.03299 37.07162 DYNA EXTERN> -162.63476 -468.05943 0.00000 -277.83429 0.00000 DYNA PRESS> 0.00000 -274.21985 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 -405.47408 243.83035 -649.30443 295.30930 DYNA PROP> 20.92662 -403.14485 250.65787 2.32923 185.18773 DYNA INTERN> 74.95822 113.82771 0.00000 33.26238 28.06516 DYNA EXTERN> -149.97744 -480.66816 0.00000 -268.77229 0.00000 DYNA PRESS> 0.00000 -123.45848 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 -405.09406 252.69040 -657.78446 306.03994 DYNA PROP> 21.75485 -403.25878 259.94036 1.83528 662.21062 DYNA INTERN> 80.37663 107.44294 0.00000 31.35134 40.37413 DYNA EXTERN> -162.26927 -479.76592 0.00000 -275.29431 0.00000 DYNA PRESS> 0.00000 -441.47375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.09406 252.69040 -657.78446 306.03994 DYNA PROP> 21.75485 -400.98743 259.94036 4.10663 662.21062 DYNA INTERN> 80.37663 107.44294 0.00000 31.35134 40.37413 DYNA EXTERN> -162.26927 -479.76592 0.00000 -275.29431 0.00000 DYNA PRESS> 0.00000 -441.47375 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 -405.62584 242.36907 -647.99491 293.53950 DYNA PROP> 21.14589 -403.22023 249.12093 2.40561 105.46342 DYNA INTERN> 85.90067 106.59800 0.00000 37.52285 36.33418 DYNA EXTERN> -156.85366 -488.58182 0.00000 -268.91515 0.00000 DYNA PRESS> 0.00000 -70.30895 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 -405.14812 237.67947 -642.82759 287.85981 DYNA PROP> 21.16454 -403.19615 244.82578 1.95197 308.12745 DYNA INTERN> 86.30399 105.29400 0.00000 38.51397 39.87764 DYNA EXTERN> -161.14989 -482.53332 0.00000 -269.13398 0.00000 DYNA PRESS> 0.00000 -205.41830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14812 237.67947 -642.82759 287.85981 DYNA PROP> 21.16454 -403.99745 244.82578 1.15067 308.12745 DYNA INTERN> 86.30399 105.29400 0.00000 38.51397 39.87764 DYNA EXTERN> -161.14989 -482.53332 0.00000 -269.13398 0.00000 DYNA PRESS> 0.00000 -205.41830 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 -405.49630 247.62433 -653.12063 299.90429 DYNA PROP> 20.70100 -403.13760 254.38086 2.35870 -63.59269 DYNA INTERN> 80.08898 107.40844 0.00000 35.76930 30.86741 DYNA EXTERN> -143.10422 -494.71603 0.00000 -269.43452 0.00000 DYNA PRESS> 0.00000 42.39513 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 -405.98929 247.98441 -653.97371 300.34039 DYNA PROP> 20.22083 -403.24004 254.42626 2.74925 184.39757 DYNA INTERN> 77.18355 115.91518 0.00000 33.87728 33.63985 DYNA EXTERN> -155.85607 -484.97694 0.00000 -273.75655 0.00000 DYNA PRESS> 0.00000 -122.93172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.54649 246.11276 -651.65925 298.07358 AVER PROP> 20.76746 -403.28696 252.89418 2.25953 250.89906 AVER INTERN> 80.52399 108.47740 0.00000 34.69049 34.97692 AVER EXTERN> -159.59388 -477.13799 0.00000 -273.59617 0.00000 AVER PRESS> 0.00000 -167.26604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1416.00000 0.38316 8.90440 9.13523 10.78435 FLUC PROP> 0.64843 0.11592 8.68543 0.40718 295.04377 FLUC INTERN> 6.41791 6.90554 0.00000 4.44967 3.76775 FLUC EXTERN> 6.76483 10.92689 0.00000 3.66483 0.00000 FLUC PRESS> 0.00000 196.69585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.92155430E-04 2.92155430E-04 E AT STEP 0 : -403.43319 -403.43319 CORR. COEFFICIENT : 0.72757323 0.72757323 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98929 247.98441 -653.97371 300.34039 DYNA PROP> 20.22083 -403.92850 254.42626 2.06079 184.39757 DYNA INTERN> 77.18355 115.91518 0.00000 33.87728 33.63985 DYNA EXTERN> -155.85607 -484.97694 0.00000 -273.75655 0.00000 DYNA PRESS> 0.00000 -122.93172 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 -405.48803 241.57760 -647.06563 292.58094 DYNA PROP> 20.38963 -403.17700 248.27028 2.31103 212.52064 DYNA INTERN> 72.88619 105.62369 0.00000 36.97363 34.71444 DYNA EXTERN> -150.01051 -473.13246 0.00000 -274.12060 0.00000 DYNA PRESS> 0.00000 -141.68043 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 -404.58781 216.56001 -621.14782 262.28148 DYNA PROP> 21.81480 -403.26421 224.14062 1.32360 579.21668 DYNA INTERN> 96.35365 121.51931 0.00000 32.02963 38.07493 DYNA EXTERN> -161.76768 -470.97968 0.00000 -276.37798 0.00000 DYNA PRESS> 0.00000 -386.14445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58781 216.56001 -621.14782 262.28148 DYNA PROP> 21.81480 -402.49668 224.14062 2.09113 579.21668 DYNA INTERN> 96.35365 121.51931 0.00000 32.02963 38.07493 DYNA EXTERN> -161.76768 -470.97968 0.00000 -276.37798 0.00000 DYNA PRESS> 0.00000 -386.14445 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 -405.12648 245.91544 -651.04192 297.83461 DYNA PROP> 20.83459 -403.00533 252.78877 2.12115 -359.11359 DYNA INTERN> 78.94697 111.97938 0.00000 33.43042 32.84658 DYNA EXTERN> -162.09546 -473.58356 0.00000 -272.56624 0.00000 DYNA PRESS> 0.00000 239.40906 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 -406.00081 263.20133 -669.20214 318.77000 DYNA PROP> 19.82723 -402.99627 269.34451 3.00454 522.48980 DYNA INTERN> 77.92487 116.41552 0.00000 26.92519 25.60883 DYNA EXTERN> -172.83434 -467.79931 0.00000 -275.44292 0.00000 DYNA PRESS> 0.00000 -348.32653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00081 263.20133 -669.20214 318.77000 DYNA PROP> 19.82723 -401.39267 269.34451 4.60813 522.48980 DYNA INTERN> 77.92487 116.41552 0.00000 26.92519 25.60883 DYNA EXTERN> -172.83434 -467.79931 0.00000 -275.44292 0.00000 DYNA PRESS> 0.00000 -348.32653 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 -405.92911 253.84908 -659.77819 307.44324 DYNA PROP> 20.05649 -403.10795 260.21557 2.82116 353.08617 DYNA INTERN> 72.39864 106.22328 0.00000 33.33924 38.64325 DYNA EXTERN> -164.48922 -473.32007 0.00000 -272.57330 0.00000 DYNA PRESS> 0.00000 -235.39078 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 -404.96047 232.94035 -637.90082 282.12013 DYNA PROP> 21.48460 -403.15809 240.28256 1.80238 49.13689 DYNA INTERN> 91.38605 102.15016 0.00000 34.10347 41.55597 DYNA EXTERN> -155.00765 -482.87812 0.00000 -269.21070 0.00000 DYNA PRESS> 0.00000 -32.75793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96047 232.94035 -637.90082 282.12013 DYNA PROP> 21.48460 -402.22882 240.28256 2.73166 49.13689 DYNA INTERN> 91.38605 102.15016 0.00000 34.10347 41.55597 DYNA EXTERN> -155.00765 -482.87812 0.00000 -269.21070 0.00000 DYNA PRESS> 0.00000 -32.75793 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 -405.69863 248.23748 -653.93611 300.64688 DYNA PROP> 20.41688 -403.26355 254.90117 2.43509 656.98866 DYNA INTERN> 81.23291 102.81277 0.00000 42.07298 35.84169 DYNA EXTERN> -162.14619 -482.22426 0.00000 -271.52602 0.00000 DYNA PRESS> 0.00000 -437.99244 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 -404.92773 239.36212 -644.28985 289.89770 DYNA PROP> 21.55616 -403.30768 246.86951 1.62005 666.83021 DYNA INTERN> 90.58030 100.93228 0.00000 43.08563 43.20591 DYNA EXTERN> -167.80914 -483.07296 0.00000 -271.21187 0.00000 DYNA PRESS> 0.00000 -444.55348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92773 239.36212 -644.28985 289.89770 DYNA PROP> 21.55616 -401.23538 246.86951 3.69235 666.83021 DYNA INTERN> 90.58030 100.93228 0.00000 43.08563 43.20591 DYNA EXTERN> -167.80914 -483.07296 0.00000 -271.21187 0.00000 DYNA PRESS> 0.00000 -444.55348 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 -405.53314 248.27457 -653.80770 300.69181 DYNA PROP> 21.19818 -403.18257 255.48023 2.35057 267.86752 DYNA INTERN> 85.10180 113.99892 0.00000 35.96599 32.22205 DYNA EXTERN> -156.79497 -496.48187 0.00000 -267.81962 0.00000 DYNA PRESS> 0.00000 -178.57835 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 -405.69732 254.47797 -660.17529 308.20491 DYNA PROP> 21.37288 -403.12788 261.55702 2.56944 213.65247 DYNA INTERN> 76.67497 113.93683 0.00000 30.24847 38.65174 DYNA EXTERN> -162.33067 -487.85162 0.00000 -269.50501 0.00000 DYNA PRESS> 0.00000 -142.43498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.46737 246.68288 -652.15025 298.76408 AVER PROP> 20.83776 -403.17211 253.56745 2.29526 274.79300 AVER INTERN> 80.61529 110.23882 0.00000 34.52958 35.08675 AVER EXTERN> -161.25463 -478.91921 0.00000 -272.44685 0.00000 AVER PRESS> 0.00000 -183.19533 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1418.00000 0.37464 8.71760 8.94848 10.55812 FLUC PROP> 0.58139 0.09039 8.52141 0.39475 266.30994 FLUC INTERN> 6.09144 7.71497 0.00000 4.47654 3.93630 FLUC EXTERN> 5.85973 7.57055 0.00000 2.63117 0.00000 FLUC PRESS> 0.00000 177.53996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.77330503E-05 -6.77330503E-05 E AT STEP 0 : -403.13821 -403.13821 CORR. COEFFICIENT : -0.21632191 -0.21632191 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.69732 254.47797 -660.17529 308.20491 DYNA PROP> 21.37288 -401.28667 261.55702 4.41065 213.65247 DYNA INTERN> 76.67497 113.93683 0.00000 30.24847 38.65174 DYNA EXTERN> -162.33067 -487.85162 0.00000 -269.50501 0.00000 DYNA PRESS> 0.00000 -142.43498 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 -405.82806 243.05957 -648.88763 294.37579 DYNA PROP> 21.60601 -403.28246 250.06416 2.54561 160.06993 DYNA INTERN> 91.71875 103.40945 0.00000 35.22637 32.62144 DYNA EXTERN> -153.81153 -490.01221 0.00000 -268.03990 0.00000 DYNA PRESS> 0.00000 -106.71329 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 -404.95432 237.38494 -642.33925 287.50309 DYNA PROP> 21.94772 -403.16878 245.01017 1.78554 -320.54822 DYNA INTERN> 85.18575 112.32558 0.00000 41.00387 36.74874 DYNA EXTERN> -159.29898 -488.55658 0.00000 -269.74765 0.00000 DYNA PRESS> 0.00000 213.69881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95432 237.38494 -642.33925 287.50309 DYNA PROP> 21.94772 -402.01655 245.01017 2.93777 -320.54822 DYNA INTERN> 85.18575 112.32558 0.00000 41.00387 36.74874 DYNA EXTERN> -159.29898 -488.55658 0.00000 -269.74765 0.00000 DYNA PRESS> 0.00000 213.69881 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 -405.46288 245.21047 -650.67335 296.98080 DYNA PROP> 21.78447 -403.08025 252.50257 2.38263 21.49133 DYNA INTERN> 84.99843 105.53876 0.00000 28.99685 38.44461 DYNA EXTERN> -152.00921 -489.58879 0.00000 -267.05401 0.00000 DYNA PRESS> 0.00000 -14.32756 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 -406.66150 258.02537 -664.68687 312.50126 DYNA PROP> 19.82263 -403.07976 264.37641 3.58174 185.86809 DYNA INTERN> 67.62669 102.98292 0.00000 39.46405 35.93566 DYNA EXTERN> -155.12777 -483.80764 0.00000 -271.76078 0.00000 DYNA PRESS> 0.00000 -123.91206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66150 258.02537 -664.68687 312.50126 DYNA PROP> 19.82263 -405.12798 264.37641 1.53351 185.86809 DYNA INTERN> 67.62669 102.98292 0.00000 39.46405 35.93566 DYNA EXTERN> -155.12777 -483.80764 0.00000 -271.76078 0.00000 DYNA PRESS> 0.00000 -123.91206 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 -405.65026 251.87765 -657.52791 305.05560 DYNA PROP> 21.38844 -403.17269 258.94696 2.47757 291.25462 DYNA INTERN> 91.15774 105.51509 0.00000 26.55396 33.45090 DYNA EXTERN> -173.84067 -467.07137 0.00000 -273.29355 0.00000 DYNA PRESS> 0.00000 -194.16975 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 -405.88738 253.22577 -659.11315 306.68834 DYNA PROP> 20.84778 -403.09487 259.90256 2.79251 138.75589 DYNA INTERN> 70.94029 104.57357 0.00000 36.04476 34.13357 DYNA EXTERN> -150.45059 -482.90823 0.00000 -271.44653 0.00000 DYNA PRESS> 0.00000 -92.50392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.88738 253.22577 -659.11315 306.68834 DYNA PROP> 20.84778 -403.60644 259.90256 2.28094 138.75589 DYNA INTERN> 70.94029 104.57357 0.00000 36.04476 34.13357 DYNA EXTERN> -150.45059 -482.90823 0.00000 -271.44653 0.00000 DYNA PRESS> 0.00000 -92.50392 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 -405.46015 234.90117 -640.36131 284.49493 DYNA PROP> 21.18540 -403.10804 241.93053 2.35210 561.00342 DYNA INTERN> 78.88814 114.44093 0.00000 37.75560 40.77497 DYNA EXTERN> -164.88283 -473.42978 0.00000 -273.90834 0.00000 DYNA PRESS> 0.00000 -374.00228 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 -405.30502 247.77096 -653.07598 300.08187 DYNA PROP> 21.47181 -403.00529 254.85230 2.29973 132.34486 DYNA INTERN> 77.13981 106.60546 0.00000 34.86349 33.06974 DYNA EXTERN> -155.69875 -478.10297 0.00000 -270.95276 0.00000 DYNA PRESS> 0.00000 -88.22991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30502 247.77096 -653.07598 300.08187 DYNA PROP> 21.47181 -401.85725 254.85230 3.44777 132.34486 DYNA INTERN> 77.13981 106.60546 0.00000 34.86349 33.06974 DYNA EXTERN> -155.69875 -478.10297 0.00000 -270.95276 0.00000 DYNA PRESS> 0.00000 -88.22991 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 -405.63428 261.04912 -666.68340 316.16340 DYNA PROP> 20.30766 -402.93108 267.92276 2.70320 152.38083 DYNA INTERN> 77.36556 105.82277 0.00000 34.02543 32.25244 DYNA EXTERN> -159.73794 -490.25878 0.00000 -266.15287 0.00000 DYNA PRESS> 0.00000 -101.58722 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 -405.35797 251.02459 -656.38256 304.02243 DYNA PROP> 20.92474 -402.84965 258.11348 2.50832 327.45753 DYNA INTERN> 75.24965 105.20357 0.00000 34.51482 36.88518 DYNA EXTERN> -152.59928 -493.04914 0.00000 -262.58737 0.00000 DYNA PRESS> 0.00000 -218.30502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.49617 245.01477 -650.51094 296.74378 AVER PROP> 21.39367 -403.11045 252.17443 2.38572 264.82473 AVER INTERN> 82.17145 107.97305 0.00000 34.92787 35.87303 AVER EXTERN> -159.23866 -481.68038 0.00000 -270.53731 0.00000 AVER PRESS> 0.00000 -176.54982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1420.00000 0.39706 8.56690 8.81275 10.37560 FLUC PROP> 0.66070 0.12238 8.31473 0.41646 242.04657 FLUC INTERN> 6.60218 6.32621 0.00000 4.12953 4.03136 FLUC EXTERN> 7.63759 8.44617 0.00000 3.03970 0.00000 FLUC PRESS> 0.00000 161.36438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60151512E-04 2.60151512E-04 E AT STEP 0 : -403.24066 -403.24066 CORR. COEFFICIENT : 0.61365908 0.61365908 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.35797 251.02459 -656.38256 304.02243 DYNA PROP> 20.92474 -403.10336 258.11348 2.25461 327.45753 DYNA INTERN> 75.24965 105.20357 0.00000 34.51482 36.88518 DYNA EXTERN> -152.59928 -493.04914 0.00000 -262.58737 0.00000 DYNA PRESS> 0.00000 -218.30502 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 -404.73713 229.05857 -633.79570 277.41881 DYNA PROP> 21.82101 -402.77485 236.47685 1.96228 -593.49662 DYNA INTERN> 83.31401 111.53771 0.00000 40.36094 40.11027 DYNA EXTERN> -149.12919 -501.28354 0.00000 -258.70591 0.00000 DYNA PRESS> 0.00000 395.66441 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 -405.71038 258.47429 -664.18468 313.04496 DYNA PROP> 20.86304 -402.74333 265.06123 2.96705 241.68615 DYNA INTERN> 79.18102 100.90987 0.00000 34.94934 38.47657 DYNA EXTERN> -162.05306 -492.66868 0.00000 -262.97973 0.00000 DYNA PRESS> 0.00000 -161.12410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71038 258.47429 -664.18468 313.04496 DYNA PROP> 20.86304 -402.24137 265.06123 3.46901 241.68615 DYNA INTERN> 79.18102 100.90987 0.00000 34.94934 38.47657 DYNA EXTERN> -162.05306 -492.66868 0.00000 -262.97973 0.00000 DYNA PRESS> 0.00000 -161.12410 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 -405.28165 255.66354 -660.94520 309.64079 DYNA PROP> 21.73448 -402.92243 262.67878 2.35922 -64.46107 DYNA INTERN> 80.79852 100.68458 0.00000 37.61514 32.86833 DYNA EXTERN> -154.41256 -492.74434 0.00000 -265.75486 0.00000 DYNA PRESS> 0.00000 42.97404 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 -405.27833 246.33395 -651.61227 298.34147 DYNA PROP> 21.05436 -403.03562 253.64105 2.24270 86.91956 DYNA INTERN> 77.86480 117.04128 0.00000 36.94352 29.63719 DYNA EXTERN> -162.51926 -479.88697 0.00000 -270.69284 0.00000 DYNA PRESS> 0.00000 -57.94638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99262 OLD TEMPERATURE - 298.3415 NEW TEMPERATURE - 293.9560 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4028995 VELOCITY : 2.26342895E-14 -1.63955526E-14 1.92734374E-02 ANGULAR MOMENTUM : 260.46522 -731.23446 -3.31995593E-10 KINETIC ENERGY : 0.65325262 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.01806 241.59422 -651.61227 292.60106 DYNA PROP> 21.05436 -407.58551 248.90063 2.43254 86.55961 DYNA INTERN> 77.86480 117.04128 0.00000 36.94352 29.63719 DYNA EXTERN> -162.51926 -479.88697 0.00000 -270.69284 0.00000 DYNA PRESS> 0.00000 -57.70641 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 -410.07039 228.65148 -638.72188 276.92578 DYNA PROP> 22.26807 -408.16249 236.18165 1.90790 -68.48056 DYNA INTERN> 86.44292 109.94263 0.00000 39.59035 38.48732 DYNA EXTERN> -164.73285 -470.47408 0.00000 -277.97817 0.00000 DYNA PRESS> 0.00000 45.65371 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 -409.89473 230.63028 -640.52501 279.32235 DYNA PROP> 22.21399 -408.09116 238.27680 1.80357 359.04601 DYNA INTERN> 85.52807 91.95592 0.00000 43.86258 45.63069 DYNA EXTERN> -155.74978 -474.39592 0.00000 -277.35659 0.00000 DYNA PRESS> 0.00000 -239.36400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.89473 230.63028 -640.52501 279.32235 DYNA PROP> 22.21399 -408.05157 238.27680 1.84317 359.04601 DYNA INTERN> 85.52807 91.95592 0.00000 43.86258 45.63069 DYNA EXTERN> -155.74978 -474.39592 0.00000 -277.35659 0.00000 DYNA PRESS> 0.00000 -239.36400 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 -410.15268 227.77956 -637.93224 275.86977 DYNA PROP> 21.26735 -407.87155 235.00777 2.28112 510.62918 DYNA INTERN> 78.20705 115.65166 0.00000 40.36534 36.05948 DYNA EXTERN> -167.47253 -467.73335 0.00000 -273.00990 0.00000 DYNA PRESS> 0.00000 -340.41945 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 -410.06361 240.58979 -650.65340 291.38457 DYNA PROP> 21.66546 -407.91750 247.82605 2.14611 281.62528 DYNA INTERN> 83.84281 109.71916 0.00000 28.89336 36.58393 DYNA EXTERN> -165.46143 -470.47313 0.00000 -273.75810 0.00000 DYNA PRESS> 0.00000 -187.75018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04151 OLD TEMPERATURE - 291.3846 NEW TEMPERATURE - 316.0791 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4633334 VELOCITY : 1.43334191E-15 -6.63690839E-15 -7.91095045E-03 ANGULAR MOMENTUM : 98.603276 43.137338 -1.37145616E-11 KINETIC ENERGY : 0.11005763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.79410 260.85930 -650.65340 315.93350 DYNA PROP> 21.66546 -387.38146 268.10573 2.41265 284.94676 DYNA INTERN> 83.84281 109.71916 0.00000 28.89336 36.58393 DYNA EXTERN> -165.46143 -470.47313 0.00000 -273.75810 0.00000 DYNA PRESS> 0.00000 -189.96451 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 -390.03876 269.61641 -659.65517 326.53947 DYNA PROP> 20.21895 -386.96714 276.10676 3.07162 304.12356 DYNA INTERN> 69.52288 120.18652 0.00000 24.38234 36.26109 DYNA EXTERN> -167.59946 -471.31893 0.00000 -271.08960 0.00000 DYNA PRESS> 0.00000 -202.74904 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 -389.57247 256.19049 -645.76296 310.27899 DYNA PROP> 21.33278 -386.98815 263.19126 2.58432 394.25722 DYNA INTERN> 83.11125 113.07718 0.00000 32.89503 37.80713 DYNA EXTERN> -151.33552 -498.13748 0.00000 -263.18055 0.00000 DYNA PRESS> 0.00000 -262.83814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12630 245.31908 -649.44538 297.11234 AVER PROP> 21.52608 -401.73874 252.48231 2.38755 249.56805 AVER INTERN> 82.66507 107.67269 0.00000 35.70955 35.62080 AVER EXTERN> -160.41272 -481.29283 0.00000 -269.40793 0.00000 AVER PRESS> 0.00000 -166.37870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1422.00000 7.68046 9.98745 8.66991 12.09606 FLUC PROP> 0.59649 7.68412 9.85018 0.37688 281.20755 FLUC INTERN> 6.19584 7.77402 0.00000 5.08896 4.20300 FLUC EXTERN> 6.80889 9.44067 0.00000 5.70574 0.00000 FLUC PRESS> 0.00000 187.47170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.26939391E-02 1.26939391E-02 E AT STEP 0 : -408.09206 -408.09206 CORR. COEFFICIENT : 0.47688254 0.47688254 VELOCITIES HAVE BEEN SCALED - 0.96992 OLD TEMPERATURE - 310.2790 NEW TEMPERATURE - 291.8922 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -8.4760353 VELOCITY : 4.09282752E-15 2.94963886E-15 -2.72188206E-03 ANGULAR MOMENTUM : 22.061256 1.7313245 -2.59058533E-11 KINETIC ENERGY : 1.30287099E-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> 711000 1422.00000 -404.76747 240.99548 -645.76296 291.87592 DYNA PROP> 21.33278 -402.43546 247.99277 2.33201 392.44983 DYNA INTERN> 83.11125 113.07718 0.00000 32.89503 37.80713 DYNA EXTERN> -151.33552 -498.13748 0.00000 -263.18055 0.00000 DYNA PRESS> 0.00000 -261.63322 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 -404.73502 256.94932 -661.68434 311.19802 DYNA PROP> 21.17309 -402.48778 264.03367 2.24725 434.71117 DYNA INTERN> 81.19304 106.72292 0.00000 34.20476 36.37136 DYNA EXTERN> -162.76691 -490.91696 0.00000 -266.49255 0.00000 DYNA PRESS> 0.00000 -289.80745 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 -405.58539 256.98901 -662.57440 311.24609 DYNA PROP> 20.22777 -402.51978 263.21164 3.06561 67.31406 DYNA INTERN> 82.22095 108.03799 0.00000 30.98328 33.95539 DYNA EXTERN> -158.13572 -491.12517 0.00000 -268.51111 0.00000 DYNA PRESS> 0.00000 -44.87604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58539 256.98901 -662.57440 311.24609 DYNA PROP> 20.22777 -402.08034 263.21164 3.50505 67.31406 DYNA INTERN> 82.22095 108.03799 0.00000 30.98328 33.95539 DYNA EXTERN> -158.13572 -491.12517 0.00000 -268.51111 0.00000 DYNA PRESS> 0.00000 -44.87604 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 -404.87114 250.96589 -655.83703 303.95134 DYNA PROP> 21.83217 -402.86983 258.02795 2.00132 165.14169 DYNA INTERN> 89.51734 92.64196 0.00000 42.24286 34.54957 DYNA EXTERN> -163.04543 -485.18111 0.00000 -266.56223 0.00000 DYNA PRESS> 0.00000 -110.09446 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 -405.12266 251.33954 -656.46220 304.40387 DYNA PROP> 20.89105 -402.64451 258.02869 2.47816 -192.67448 DYNA INTERN> 78.95178 108.11634 0.00000 26.33615 42.83028 DYNA EXTERN> -165.62506 -483.16979 0.00000 -263.90191 0.00000 DYNA PRESS> 0.00000 128.44965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12266 251.33954 -656.46220 304.40387 DYNA PROP> 20.89105 -403.76994 258.02869 1.35272 -192.67448 DYNA INTERN> 78.95178 108.11634 0.00000 26.33615 42.83028 DYNA EXTERN> -165.62506 -483.16979 0.00000 -263.90191 0.00000 DYNA PRESS> 0.00000 128.44965 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 -405.21643 253.17358 -658.39001 306.62513 DYNA PROP> 20.27295 -402.50712 259.60602 2.70931 -10.23456 DYNA INTERN> 69.15244 98.82237 0.00000 47.63235 35.62620 DYNA EXTERN> -157.41987 -488.53167 0.00000 -263.67184 0.00000 DYNA PRESS> 0.00000 6.82304 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 -404.79956 252.62455 -657.42410 305.96018 DYNA PROP> 21.23292 -402.52802 259.48887 2.27154 95.73392 DYNA INTERN> 75.51377 102.53035 0.00000 36.48663 40.22637 DYNA EXTERN> -158.55149 -490.19765 0.00000 -263.43208 0.00000 DYNA PRESS> 0.00000 -63.82262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79956 252.62455 -657.42410 305.96018 DYNA PROP> 21.23292 -402.30619 259.48887 2.49337 95.73392 DYNA INTERN> 75.51377 102.53035 0.00000 36.48663 40.22637 DYNA EXTERN> -158.55149 -490.19765 0.00000 -263.43208 0.00000 DYNA PRESS> 0.00000 -63.82262 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 -404.93558 246.02961 -650.96519 297.97288 DYNA PROP> 20.94034 -402.52610 252.71256 2.40948 629.99384 DYNA INTERN> 83.79620 112.42295 0.00000 34.99704 37.32240 DYNA EXTERN> -182.39139 -466.70463 0.00000 -270.40776 0.00000 DYNA PRESS> 0.00000 -419.99589 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 -405.35375 253.58584 -658.93959 307.12443 DYNA PROP> 20.34434 -402.57714 259.83391 2.77662 780.16729 DYNA INTERN> 75.61315 107.43266 0.00000 31.72346 39.45523 DYNA EXTERN> -175.19954 -470.03177 0.00000 -267.93279 0.00000 DYNA PRESS> 0.00000 -520.11153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.35375 253.58584 -658.93959 307.12443 DYNA PROP> 20.34434 -402.33777 259.83391 3.01598 780.16729 DYNA INTERN> 75.61315 107.43266 0.00000 31.72346 39.45523 DYNA EXTERN> -175.19954 -470.03177 0.00000 -267.93279 0.00000 DYNA PRESS> 0.00000 -520.11153 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 -404.96969 245.92683 -650.89652 297.84840 DYNA PROP> 20.48458 -402.70982 252.58194 2.25987 18.62419 DYNA INTERN> 65.09446 115.14567 0.00000 42.23694 34.06909 DYNA EXTERN> -162.17102 -479.29537 0.00000 -265.97629 0.00000 DYNA PRESS> 0.00000 -12.41613 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 -405.49234 266.69003 -672.18238 322.99526 DYNA PROP> 19.81818 -402.30782 272.64220 3.18452 249.84417 DYNA INTERN> 71.30607 101.78514 0.00000 32.88247 38.11017 DYNA EXTERN> -168.40641 -481.84945 0.00000 -266.01037 0.00000 DYNA PRESS> 0.00000 -166.56278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.89188 246.30019 -651.19207 298.30059 AVER PROP> 21.06687 -402.60493 253.15738 2.28695 246.50592 AVER INTERN> 81.19049 107.12807 0.00000 37.37635 35.65137 AVER EXTERN> -162.83617 -483.19492 0.00000 -266.50727 0.00000 AVER PRESS> 0.00000 -164.33728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1424.00000 0.36676 8.25667 8.46635 9.99987 FLUC PROP> 0.62539 0.11643 8.05137 0.38239 240.66189 FLUC INTERN> 6.44723 6.97771 0.00000 4.55067 3.98425 FLUC EXTERN> 7.20797 7.44038 0.00000 1.96213 0.00000 FLUC PRESS> 0.00000 160.44126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.90422345E-05 2.90422345E-05 E AT STEP 0 : -402.61947 -402.61947 CORR. COEFFICIENT : 7.20089390E-02 7.20089390E-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> 712000 1424.00000 -405.49234 266.69003 -672.18238 322.99526 DYNA PROP> 19.81818 -402.06743 272.64220 3.42491 249.84417 DYNA INTERN> 71.30607 101.78514 0.00000 32.88247 38.11017 DYNA EXTERN> -168.40641 -481.84945 0.00000 -266.01037 0.00000 DYNA PRESS> 0.00000 -166.56278 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 -404.43649 249.95238 -654.38887 302.72385 DYNA PROP> 22.03524 -402.54426 257.07531 1.89223 19.39945 DYNA INTERN> 84.52334 107.77710 0.00000 35.52975 33.36074 DYNA EXTERN> -167.18000 -482.23840 0.00000 -266.16139 0.00000 DYNA PRESS> 0.00000 -12.93296 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 -404.59001 241.69504 -646.28505 292.72317 DYNA PROP> 20.92944 -402.48109 248.63957 2.10892 224.40728 DYNA INTERN> 84.92052 120.47993 0.00000 40.05640 31.18782 DYNA EXTERN> -164.32088 -492.46642 0.00000 -266.14242 0.00000 DYNA PRESS> 0.00000 -149.60486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.59001 241.69504 -646.28505 292.72317 DYNA PROP> 20.92944 -405.25224 248.63957 -0.66224 224.40728 DYNA INTERN> 84.92052 120.47993 0.00000 40.05640 31.18782 DYNA EXTERN> -164.32088 -492.46642 0.00000 -266.14242 0.00000 DYNA PRESS> 0.00000 -149.60486 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 -404.57421 247.28405 -651.85826 299.49216 DYNA PROP> 21.40258 -402.42247 254.06013 2.15174 -378.26655 DYNA INTERN> 84.17014 99.30281 0.00000 33.97987 34.42911 DYNA EXTERN> -162.39736 -476.98975 0.00000 -264.35309 0.00000 DYNA PRESS> 0.00000 252.17770 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 -404.31750 238.34772 -642.66522 288.66914 DYNA PROP> 21.37719 -402.43590 245.24919 1.88160 534.80248 DYNA INTERN> 84.31834 111.57877 0.00000 36.50314 41.67047 DYNA EXTERN> -161.08242 -489.50199 0.00000 -266.15153 0.00000 DYNA PRESS> 0.00000 -356.53499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.31750 238.34772 -642.66522 288.66914 DYNA PROP> 21.37719 -403.39695 245.24919 0.92055 534.80248 DYNA INTERN> 84.31834 111.57877 0.00000 36.50314 41.67047 DYNA EXTERN> -161.08242 -489.50199 0.00000 -266.15153 0.00000 DYNA PRESS> 0.00000 -356.53499 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 -403.93938 239.93948 -643.87885 290.59696 DYNA PROP> 21.90626 -402.39101 247.33162 1.54837 400.91203 DYNA INTERN> 80.45972 110.38324 0.00000 39.01729 37.99601 DYNA EXTERN> -169.65529 -475.20406 0.00000 -266.87576 0.00000 DYNA PRESS> 0.00000 -267.27469 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 -405.30084 252.88808 -658.18892 306.27936 DYNA PROP> 19.94173 -402.23890 258.72095 3.06194 182.57237 DYNA INTERN> 77.02546 101.48203 0.00000 45.26818 32.28163 DYNA EXTERN> -160.74250 -487.36807 0.00000 -266.13565 0.00000 DYNA PRESS> 0.00000 -121.71491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30084 252.88808 -658.18892 306.27936 DYNA PROP> 19.94173 -401.67412 258.72095 3.62672 182.57237 DYNA INTERN> 77.02546 101.48203 0.00000 45.26818 32.28163 DYNA EXTERN> -160.74250 -487.36807 0.00000 -266.13565 0.00000 DYNA PRESS> 0.00000 -121.71491 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 -404.51240 235.46851 -639.98091 285.18206 DYNA PROP> 21.17353 -402.42783 242.33911 2.08457 -36.37743 DYNA INTERN> 74.70430 114.07555 0.00000 39.17539 31.86909 DYNA EXTERN> -146.13443 -487.52766 0.00000 -266.14316 0.00000 DYNA PRESS> 0.00000 24.25162 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 -404.76913 246.91984 -651.68898 299.05107 DYNA PROP> 21.19366 -402.38489 253.72194 2.38424 244.70259 DYNA INTERN> 89.96031 105.55588 0.00000 39.62198 28.25414 DYNA EXTERN> -164.97314 -484.48376 0.00000 -265.62439 0.00000 DYNA PRESS> 0.00000 -163.13506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.76913 246.91984 -651.68898 299.05107 DYNA PROP> 21.19366 -401.64693 253.72194 3.12221 244.70259 DYNA INTERN> 89.96031 105.55588 0.00000 39.62198 28.25414 DYNA EXTERN> -164.97314 -484.48376 0.00000 -265.62439 0.00000 DYNA PRESS> 0.00000 -163.13506 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 -404.20690 236.31706 -640.52396 286.20975 DYNA PROP> 21.83172 -402.61366 243.65550 1.59325 14.87300 DYNA INTERN> 76.55886 121.21041 0.00000 38.45499 33.17445 DYNA EXTERN> -148.97167 -492.21881 0.00000 -268.73219 0.00000 DYNA PRESS> 0.00000 -9.91533 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 -404.72530 243.98854 -648.71385 295.50089 DYNA PROP> 20.98412 -402.62582 250.76717 2.09948 239.71591 DYNA INTERN> 78.62281 107.27360 0.00000 36.97923 43.59007 DYNA EXTERN> -167.49004 -472.97765 0.00000 -274.71186 0.00000 DYNA PRESS> 0.00000 -159.81061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.68546 244.90371 -649.58917 296.60928 AVER PROP> 20.98853 -402.43878 251.64985 2.24667 240.63324 AVER INTERN> 79.90388 110.34953 0.00000 38.37264 36.03912 AVER EXTERN> -161.21359 -485.98959 0.00000 -267.05116 0.00000 AVER PRESS> 0.00000 -160.42216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1426.00000 0.40173 8.14563 8.40389 9.86539 FLUC PROP> 0.66242 0.10189 7.91038 0.42565 283.22679 FLUC INTERN> 6.27470 7.31292 0.00000 4.29002 4.19067 FLUC EXTERN> 7.71825 6.30799 0.00000 2.31239 0.00000 FLUC PRESS> 0.00000 188.81786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.65330868E-05 -9.65330868E-05 E AT STEP 0 : -402.39047 -402.39047 CORR. COEFFICIENT : -0.27348679 -0.27348679 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72530 243.98854 -648.71385 295.50089 DYNA PROP> 20.98412 -405.55031 250.76717 -0.82501 239.71591 DYNA INTERN> 78.62281 107.27360 0.00000 36.97923 43.59007 DYNA EXTERN> -167.49004 -472.97765 0.00000 -274.71186 0.00000 DYNA PRESS> 0.00000 -159.81061 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 -404.41841 254.13482 -658.55322 307.78931 DYNA PROP> 21.66574 -402.59153 261.25358 1.82688 269.46513 DYNA INTERN> 80.96699 102.90539 0.00000 37.56185 39.75285 DYNA EXTERN> -166.47919 -483.91488 0.00000 -269.34624 0.00000 DYNA PRESS> 0.00000 -179.64342 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 -405.56858 265.66068 -671.22927 321.74858 DYNA PROP> 19.25483 -402.48822 271.67266 3.08037 367.48560 DYNA INTERN> 66.65525 99.08307 0.00000 38.50539 30.43898 DYNA EXTERN> -161.61842 -476.30221 0.00000 -267.99132 0.00000 DYNA PRESS> 0.00000 -244.99040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56858 265.66068 -671.22927 321.74858 DYNA PROP> 19.25483 -404.12986 271.67266 1.43872 367.48560 DYNA INTERN> 66.65525 99.08307 0.00000 38.50539 30.43898 DYNA EXTERN> -161.61842 -476.30221 0.00000 -267.99132 0.00000 DYNA PRESS> 0.00000 -244.99040 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 -404.27201 237.50511 -641.77712 287.64864 DYNA PROP> 21.03809 -402.57345 244.84470 1.69856 141.71744 DYNA INTERN> 73.80457 126.63411 0.00000 32.42728 36.25216 DYNA EXTERN> -161.33475 -480.23430 0.00000 -269.32619 0.00000 DYNA PRESS> 0.00000 -94.47830 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 -404.64381 251.75756 -656.40136 304.91015 DYNA PROP> 21.22397 -402.46571 258.87781 2.17809 -37.19882 DYNA INTERN> 76.43664 119.51056 0.00000 30.13071 36.93588 DYNA EXTERN> -167.30785 -481.60707 0.00000 -270.50024 0.00000 DYNA PRESS> 0.00000 24.79921 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64381 251.75756 -656.40136 304.91015 DYNA PROP> 21.22397 -401.57139 258.87781 3.07241 -37.19882 DYNA INTERN> 76.43664 119.51056 0.00000 30.13071 36.93588 DYNA EXTERN> -167.30785 -481.60707 0.00000 -270.50024 0.00000 DYNA PRESS> 0.00000 24.79921 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 -404.86390 238.50032 -643.36422 288.85396 DYNA PROP> 21.07963 -402.37624 245.47203 2.48766 109.10641 DYNA INTERN> 76.18770 104.53651 0.00000 37.21728 43.40545 DYNA EXTERN> -158.57730 -477.27097 0.00000 -268.86289 0.00000 DYNA PRESS> 0.00000 -72.73760 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 -404.96798 236.84076 -641.80875 286.84403 DYNA PROP> 20.72081 -402.47186 243.80767 2.49612 -93.05650 DYNA INTERN> 82.77989 109.99564 0.00000 29.35394 37.08467 DYNA EXTERN> -157.65125 -472.88680 0.00000 -270.48483 0.00000 DYNA PRESS> 0.00000 62.03767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96798 236.84076 -641.80875 286.84403 DYNA PROP> 20.72081 -403.50915 243.80767 1.45883 -93.05650 DYNA INTERN> 82.77989 109.99564 0.00000 29.35394 37.08467 DYNA EXTERN> -157.65125 -472.88680 0.00000 -270.48483 0.00000 DYNA PRESS> 0.00000 62.03767 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 -404.61676 242.76736 -647.38412 294.02188 DYNA PROP> 21.61345 -402.37489 249.96062 2.24187 8.38615 DYNA INTERN> 79.55314 105.73554 0.00000 29.33742 38.67354 DYNA EXTERN> -163.57786 -467.51821 0.00000 -269.58769 0.00000 DYNA PRESS> 0.00000 -5.59077 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 -404.63830 249.06269 -653.70099 301.64632 DYNA PROP> 21.96558 -402.41103 256.41662 2.22727 373.39099 DYNA INTERN> 84.81608 100.78930 0.00000 41.88240 30.55670 DYNA EXTERN> -168.53586 -473.38670 0.00000 -269.82291 0.00000 DYNA PRESS> 0.00000 -248.92733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.63830 249.06269 -653.70099 301.64632 DYNA PROP> 21.96558 -401.90954 256.41662 2.72876 373.39099 DYNA INTERN> 84.81608 100.78930 0.00000 41.88240 30.55670 DYNA EXTERN> -168.53586 -473.38670 0.00000 -269.82291 0.00000 DYNA PRESS> 0.00000 -248.92733 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 -404.76569 247.81811 -652.58380 300.13898 DYNA PROP> 21.27050 -402.31468 254.95136 2.45102 -324.50882 DYNA INTERN> 80.11929 110.44273 0.00000 32.76766 37.09655 DYNA EXTERN> -166.74362 -476.72876 0.00000 -269.53765 0.00000 DYNA PRESS> 0.00000 216.33922 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 -405.28788 251.97112 -657.25900 305.16879 DYNA PROP> 20.87888 -402.24968 258.68330 3.03820 120.48959 DYNA INTERN> 71.53594 107.28906 0.00000 31.31119 37.15979 DYNA EXTERN> -167.46226 -466.77996 0.00000 -270.31275 0.00000 DYNA PRESS> 0.00000 -80.32640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.78575 245.18963 -649.97539 296.95556 AVER PROP> 21.40469 -402.44345 252.21190 2.34230 248.21954 AVER INTERN> 81.65009 106.75633 0.00000 35.52697 34.96239 AVER EXTERN> -162.77054 -476.14471 0.00000 -269.95590 0.00000 AVER PRESS> 0.00000 -165.47970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1428.00000 0.36088 8.50968 8.72803 10.30629 FLUC PROP> 0.67772 0.09236 8.26924 0.39411 247.54168 FLUC INTERN> 6.13561 7.30267 0.00000 3.59693 3.93978 FLUC EXTERN> 6.32608 6.50632 0.00000 1.89723 0.00000 FLUC PRESS> 0.00000 165.02778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.35173471E-04 2.35173471E-04 E AT STEP 0 : -402.56115 -402.56115 CORR. COEFFICIENT : 0.73502867 0.73502867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.28788 251.97112 -657.25900 305.16879 DYNA PROP> 20.87888 -402.12143 258.68330 3.16645 120.48959 DYNA INTERN> 71.53594 107.28906 0.00000 31.31119 37.15979 DYNA EXTERN> -167.46226 -466.77996 0.00000 -270.31275 0.00000 DYNA PRESS> 0.00000 -80.32640 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 -405.04716 246.07912 -651.12628 298.03285 DYNA PROP> 20.71483 -402.39776 252.82626 2.64940 242.02854 DYNA INTERN> 73.59704 105.30229 0.00000 30.38750 38.25038 DYNA EXTERN> -166.88118 -464.30216 0.00000 -267.48016 0.00000 DYNA PRESS> 0.00000 -161.35236 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 -404.30161 237.67426 -641.97587 287.85350 DYNA PROP> 22.16675 -402.38917 245.12897 1.91243 314.88863 DYNA INTERN> 85.01842 99.25786 0.00000 36.08122 34.35504 DYNA EXTERN> -160.38417 -471.60157 0.00000 -264.70266 0.00000 DYNA PRESS> 0.00000 -209.92576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.30161 237.67426 -641.97587 287.85350 DYNA PROP> 22.16675 -402.14187 245.12897 2.15974 314.88863 DYNA INTERN> 85.01842 99.25786 0.00000 36.08122 34.35504 DYNA EXTERN> -160.38417 -471.60157 0.00000 -264.70266 0.00000 DYNA PRESS> 0.00000 -209.92576 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 -405.01573 243.76898 -648.78471 295.23497 DYNA PROP> 20.41859 -402.49195 250.61814 2.52378 341.79648 DYNA INTERN> 69.46513 120.03221 0.00000 38.27281 35.13944 DYNA EXTERN> -161.80280 -483.13770 0.00000 -266.75380 0.00000 DYNA PRESS> 0.00000 -227.86432 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 -404.61930 242.28121 -646.90051 293.43310 DYNA PROP> 21.52528 -402.39825 249.54096 2.22104 141.82565 DYNA INTERN> 84.78296 104.70081 0.00000 31.78638 40.07176 DYNA EXTERN> -160.44263 -478.51498 0.00000 -269.28482 0.00000 DYNA PRESS> 0.00000 -94.55043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.61930 242.28121 -646.90051 293.43310 DYNA PROP> 21.52528 -400.09974 249.54096 4.51955 141.82565 DYNA INTERN> 84.78296 104.70081 0.00000 31.78638 40.07176 DYNA EXTERN> -160.44263 -478.51498 0.00000 -269.28482 0.00000 DYNA PRESS> 0.00000 -94.55043 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 -404.71471 232.33901 -637.05372 281.39184 DYNA PROP> 21.24764 -402.50134 239.38374 2.21337 -394.46447 DYNA INTERN> 77.95492 103.00515 0.00000 34.29770 42.74000 DYNA EXTERN> -147.35208 -478.07923 0.00000 -269.62017 0.00000 DYNA PRESS> 0.00000 262.97631 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 -404.90825 254.54030 -659.44855 308.28040 DYNA PROP> 20.57500 -402.45516 261.34887 2.45308 631.94117 DYNA INTERN> 79.41376 111.86019 0.00000 33.35398 37.07285 DYNA EXTERN> -174.66063 -477.43723 0.00000 -269.05148 0.00000 DYNA PRESS> 0.00000 -421.29411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90825 254.54030 -659.44855 308.28040 DYNA PROP> 20.57500 -403.22813 261.34887 1.68011 631.94117 DYNA INTERN> 79.41376 111.86019 0.00000 33.35398 37.07285 DYNA EXTERN> -174.66063 -477.43723 0.00000 -269.05148 0.00000 DYNA PRESS> 0.00000 -421.29411 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 -403.94569 227.02050 -630.96619 274.95046 DYNA PROP> 22.69077 -402.55052 234.79025 1.39517 955.78498 DYNA INTERN> 100.15210 102.53109 0.00000 43.65551 33.21713 DYNA EXTERN> -169.11979 -470.60940 0.00000 -270.79284 0.00000 DYNA PRESS> 0.00000 -637.18999 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 -404.97564 246.13787 -651.11351 298.10400 DYNA PROP> 21.06619 -402.41660 252.78928 2.55904 118.27512 DYNA INTERN> 81.25868 113.72356 0.00000 33.47611 39.77349 DYNA EXTERN> -166.19319 -483.65907 0.00000 -269.49309 0.00000 DYNA PRESS> 0.00000 -78.85008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97564 246.13787 -651.11351 298.10400 DYNA PROP> 21.06619 -401.94543 252.78928 3.03022 118.27512 DYNA INTERN> 81.25868 113.72356 0.00000 33.47611 39.77349 DYNA EXTERN> -166.19319 -483.65907 0.00000 -269.49309 0.00000 DYNA PRESS> 0.00000 -78.85008 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 -405.16443 247.36837 -652.53279 299.59428 DYNA PROP> 21.08736 -402.54844 254.07028 2.61598 730.94838 DYNA INTERN> 90.32670 104.05650 0.00000 40.84505 35.19195 DYNA EXTERN> -160.72386 -490.52777 0.00000 -271.70137 0.00000 DYNA PRESS> 0.00000 -487.29892 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 -404.27033 248.09095 -652.36127 300.46942 DYNA PROP> 21.69182 -402.61357 255.49400 1.65676 613.57808 DYNA INTERN> 81.43636 101.59920 0.00000 39.69263 33.07896 DYNA EXTERN> -156.35470 -480.38223 0.00000 -271.43148 0.00000 DYNA PRESS> 0.00000 -409.05205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.77555 245.55343 -650.32899 297.39617 AVER PROP> 21.24812 -402.45580 252.51529 2.31975 265.18206 AVER INTERN> 81.69895 106.46352 0.00000 34.64558 36.62916 AVER EXTERN> -163.42630 -477.46098 0.00000 -268.87891 0.00000 AVER PRESS> 0.00000 -176.78804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1430.00000 0.40396 9.06861 9.30637 10.98323 FLUC PROP> 0.69416 0.07521 8.81901 0.43918 277.91338 FLUC INTERN> 6.54815 7.58721 0.00000 4.18735 4.07974 FLUC EXTERN> 7.11868 7.86587 0.00000 2.23231 0.00000 FLUC PRESS> 0.00000 185.27559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.24449537E-04 -1.24449537E-04 E AT STEP 0 : -402.39351 -402.39351 CORR. COEFFICIENT : -0.47768871 -0.47768871 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.27033 248.09095 -652.36127 300.46942 DYNA PROP> 21.69182 -401.76918 255.49400 2.50115 613.57808 DYNA INTERN> 81.43636 101.59920 0.00000 39.69263 33.07896 DYNA EXTERN> -156.35470 -480.38223 0.00000 -271.43148 0.00000 DYNA PRESS> 0.00000 -409.05205 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 -405.43427 267.55323 -672.98751 324.04070 DYNA PROP> 19.73382 -402.47675 273.71822 2.95752 -154.46450 DYNA INTERN> 70.70706 107.89503 0.00000 26.37292 30.34175 DYNA EXTERN> -157.15445 -480.17626 0.00000 -270.97355 0.00000 DYNA PRESS> 0.00000 102.97634 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 -404.87315 248.34473 -653.21788 300.77678 DYNA PROP> 20.74866 -402.63079 255.00189 2.24237 -41.90562 DYNA INTERN> 74.54203 108.27623 0.00000 34.98404 35.85922 DYNA EXTERN> -159.70961 -472.01146 0.00000 -275.15834 0.00000 DYNA PRESS> 0.00000 27.93708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87315 248.34473 -653.21788 300.77678 DYNA PROP> 20.74866 -403.46106 255.00189 1.41209 -41.90562 DYNA INTERN> 74.54203 108.27623 0.00000 34.98404 35.85922 DYNA EXTERN> -159.70961 -472.01146 0.00000 -275.15834 0.00000 DYNA PRESS> 0.00000 27.93708 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 -404.36957 245.59305 -649.96262 297.44415 DYNA PROP> 21.57408 -402.39051 252.47783 1.97906 41.73912 DYNA INTERN> 83.96997 105.57426 0.00000 30.97310 34.13397 DYNA EXTERN> -149.13348 -489.30891 0.00000 -266.17152 0.00000 DYNA PRESS> 0.00000 -27.82608 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 -404.56845 243.81539 -648.38384 295.29118 DYNA PROP> 21.38234 -402.41048 250.61939 2.15797 -84.55584 DYNA INTERN> 80.72352 105.95550 0.00000 35.52102 35.27058 DYNA EXTERN> -155.78543 -481.03190 0.00000 -269.03713 0.00000 DYNA PRESS> 0.00000 56.37056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.56845 243.81539 -648.38384 295.29118 DYNA PROP> 21.38234 -401.16778 250.61939 3.40067 -84.55584 DYNA INTERN> 80.72352 105.95550 0.00000 35.52102 35.27058 DYNA EXTERN> -155.78543 -481.03190 0.00000 -269.03713 0.00000 DYNA PRESS> 0.00000 56.37056 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 -405.28119 257.45860 -662.73980 311.81483 DYNA PROP> 19.89156 -402.45756 263.50719 2.82363 269.80918 DYNA INTERN> 71.22754 103.02633 0.00000 42.85162 34.45036 DYNA EXTERN> -158.58977 -482.76070 0.00000 -272.94518 0.00000 DYNA PRESS> 0.00000 -179.87279 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 -404.53376 241.83230 -646.36606 292.88941 DYNA PROP> 21.73458 -402.71144 248.76856 1.82233 299.05420 DYNA INTERN> 91.76263 100.65749 0.00000 36.97513 32.88444 DYNA EXTERN> -168.43799 -467.10773 0.00000 -273.10004 0.00000 DYNA PRESS> 0.00000 -199.36947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53376 241.83230 -646.36606 292.88941 DYNA PROP> 21.73458 -403.48784 248.76856 1.04592 299.05420 DYNA INTERN> 91.76263 100.65749 0.00000 36.97513 32.88444 DYNA EXTERN> -168.43799 -467.10773 0.00000 -273.10004 0.00000 DYNA PRESS> 0.00000 -199.36947 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 -404.35419 242.80207 -647.15626 294.06392 DYNA PROP> 21.50869 -402.42106 249.87177 1.93313 501.10801 DYNA INTERN> 82.76337 113.53493 0.00000 32.05030 34.02811 DYNA EXTERN> -165.60002 -476.24228 0.00000 -267.69066 0.00000 DYNA PRESS> 0.00000 -334.07201 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 -404.84630 237.55061 -642.39690 287.70374 DYNA PROP> 21.29239 -402.54300 244.25281 2.30330 563.07256 DYNA INTERN> 93.08563 109.31796 0.00000 35.30636 35.89583 DYNA EXTERN> -171.52364 -476.27150 0.00000 -268.20756 0.00000 DYNA PRESS> 0.00000 -375.38170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84630 237.55061 -642.39690 287.70374 DYNA PROP> 21.29239 -402.04171 244.25281 2.80459 563.07256 DYNA INTERN> 93.08563 109.31796 0.00000 35.30636 35.89583 DYNA EXTERN> -171.52364 -476.27150 0.00000 -268.20756 0.00000 DYNA PRESS> 0.00000 -375.38170 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 -404.20700 236.92127 -641.12827 286.94153 DYNA PROP> 21.63070 -402.47353 243.95375 1.73348 168.58631 DYNA INTERN> 75.33126 117.73599 0.00000 44.47720 39.02985 DYNA EXTERN> -161.09617 -490.09310 0.00000 -266.51330 0.00000 DYNA PRESS> 0.00000 -112.39088 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 -405.33015 247.60766 -652.93781 299.88410 DYNA PROP> 19.89539 -402.29425 253.75348 3.03590 4.24993 DYNA INTERN> 82.89307 86.52656 0.00000 44.69300 38.31647 DYNA EXTERN> -148.29679 -489.12744 0.00000 -267.94269 0.00000 DYNA PRESS> 0.00000 -2.83329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.73708 243.16039 -647.89747 294.49789 AVER PROP> 20.90682 -402.50333 249.86212 2.23375 258.29477 AVER INTERN> 79.23122 109.30573 0.00000 37.83375 36.45817 AVER EXTERN> -160.66544 -480.02185 0.00000 -270.03905 0.00000 AVER PRESS> 0.00000 -172.19651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1432.00000 0.38527 8.44609 8.67788 10.22928 FLUC PROP> 0.64901 0.09853 8.22395 0.41023 249.64747 FLUC INTERN> 5.88529 6.83752 0.00000 4.99461 4.39592 FLUC EXTERN> 5.96928 6.59005 0.00000 2.97154 0.00000 FLUC PRESS> 0.00000 166.43164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.48556861E-05 8.48556861E-05 E AT STEP 0 : -402.54580 -402.54580 CORR. COEFFICIENT : 0.24862012 0.24862012 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33015 247.60766 -652.93781 299.88410 DYNA PROP> 19.89539 -406.05005 253.75348 -0.71990 4.24993 DYNA INTERN> 82.89307 86.52656 0.00000 44.69300 38.31647 DYNA EXTERN> -148.29679 -489.12744 0.00000 -267.94269 0.00000 DYNA PRESS> 0.00000 -2.83329 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 -404.66452 251.72827 -656.39279 304.87468 DYNA PROP> 21.37085 -402.24225 258.48471 2.42226 42.15122 DYNA INTERN> 80.38019 105.84489 0.00000 38.29308 36.91107 DYNA EXTERN> -157.20079 -491.56130 0.00000 -269.05992 0.00000 DYNA PRESS> 0.00000 -28.10081 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 -404.54510 248.13668 -652.68179 300.52481 DYNA PROP> 21.40629 -402.32451 255.13877 2.22059 211.86841 DYNA INTERN> 81.09581 103.89340 0.00000 42.40768 30.90155 DYNA EXTERN> -159.11933 -482.89987 0.00000 -268.96102 0.00000 DYNA PRESS> 0.00000 -141.24561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54510 248.13668 -652.68179 300.52481 DYNA PROP> 21.40629 -401.46770 255.13877 3.07740 211.86841 DYNA INTERN> 81.09581 103.89340 0.00000 42.40768 30.90155 DYNA EXTERN> -159.11933 -482.89987 0.00000 -268.96102 0.00000 DYNA PRESS> 0.00000 -141.24561 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 -404.32325 245.27189 -649.59514 297.05518 DYNA PROP> 21.92427 -402.31691 252.28100 2.00635 632.83384 DYNA INTERN> 83.26449 105.80599 0.00000 36.59456 30.29787 DYNA EXTERN> -157.73672 -476.73877 0.00000 -271.08256 0.00000 DYNA PRESS> 0.00000 -421.88923 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 -404.37277 241.13167 -645.50444 292.04086 DYNA PROP> 22.14326 -402.32109 248.32368 2.05168 341.37230 DYNA INTERN> 83.92880 115.25430 0.00000 36.31149 43.94885 DYNA EXTERN> -180.69217 -472.06877 0.00000 -272.18694 0.00000 DYNA PRESS> 0.00000 -227.58154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.37277 241.13167 -645.50444 292.04086 DYNA PROP> 22.14326 -399.35208 248.32368 5.02069 341.37230 DYNA INTERN> 83.92880 115.25430 0.00000 36.31149 43.94885 DYNA EXTERN> -180.69217 -472.06877 0.00000 -272.18694 0.00000 DYNA PRESS> 0.00000 -227.58154 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 -404.24296 242.49165 -646.73461 293.68796 DYNA PROP> 22.15522 -402.19485 249.59783 2.04811 548.84961 DYNA INTERN> 91.89385 99.47590 0.00000 32.91540 46.92442 DYNA EXTERN> -173.23156 -474.50418 0.00000 -270.20846 0.00000 DYNA PRESS> 0.00000 -365.89974 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 -404.94274 240.98614 -645.92887 291.86460 DYNA PROP> 21.19003 -402.41071 247.69499 2.53203 739.31206 DYNA INTERN> 88.95371 100.12962 0.00000 35.73818 40.48633 DYNA EXTERN> -163.41686 -473.64519 0.00000 -274.17467 0.00000 DYNA PRESS> 0.00000 -492.87470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94274 240.98614 -645.92887 291.86460 DYNA PROP> 21.19003 -403.07118 247.69499 1.87155 739.31206 DYNA INTERN> 88.95371 100.12962 0.00000 35.73818 40.48633 DYNA EXTERN> -163.41686 -473.64519 0.00000 -274.17467 0.00000 DYNA PRESS> 0.00000 -492.87470 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 -404.94472 250.57209 -655.51681 303.47440 DYNA PROP> 21.17315 -402.47287 257.45759 2.47185 321.61597 DYNA INTERN> 80.79249 108.28009 0.00000 33.38064 40.15995 DYNA EXTERN> -162.12950 -487.34188 0.00000 -268.65861 0.00000 DYNA PRESS> 0.00000 -214.41064 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 -405.01937 241.40805 -646.42742 292.37558 DYNA PROP> 21.51287 -402.51294 248.30075 2.50643 405.34506 DYNA INTERN> 80.27966 110.53556 0.00000 42.53878 41.22881 DYNA EXTERN> -168.32964 -485.21247 0.00000 -267.46811 0.00000 DYNA PRESS> 0.00000 -270.23004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.01937 241.40805 -646.42742 292.37558 DYNA PROP> 21.51287 -403.43287 248.30075 1.58650 405.34506 DYNA INTERN> 80.27966 110.53556 0.00000 42.53878 41.22881 DYNA EXTERN> -168.32964 -485.21247 0.00000 -267.46811 0.00000 DYNA PRESS> 0.00000 -270.23004 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 -405.02205 238.73397 -643.75602 289.13694 DYNA PROP> 21.42652 -402.45808 245.52205 2.56397 -291.04243 DYNA INTERN> 90.77011 97.78809 0.00000 41.98212 40.66443 DYNA EXTERN> -161.98791 -485.98481 0.00000 -266.98806 0.00000 DYNA PRESS> 0.00000 194.02828 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 -404.97808 260.91830 -665.89638 316.00496 DYNA PROP> 21.35409 -402.39353 267.67566 2.58456 -470.80434 DYNA INTERN> 73.78831 105.78441 0.00000 38.01333 31.54386 DYNA EXTERN> -156.66256 -496.70495 0.00000 -261.65877 0.00000 DYNA PRESS> 0.00000 313.86956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.68097 246.12822 -650.80920 298.09231 AVER PROP> 21.38391 -402.37090 253.05618 2.31008 251.27845 AVER INTERN> 82.48334 106.44347 0.00000 36.67594 37.43999 AVER EXTERN> -160.72011 -483.90489 0.00000 -269.22693 0.00000 AVER PRESS> 0.00000 -167.51897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1434.00000 0.34432 7.99052 8.21480 9.67753 FLUC PROP> 0.53611 0.12262 7.81119 0.34494 295.77216 FLUC INTERN> 6.30697 7.13419 0.00000 3.88764 3.98465 FLUC EXTERN> 6.66219 6.93605 0.00000 2.19800 0.00000 FLUC PRESS> 0.00000 197.18144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.41691623E-04 -3.41691623E-04 E AT STEP 0 : -402.19988 -402.19988 CORR. COEFFICIENT : -0.80442217 -0.80442217 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97808 260.91830 -665.89638 316.00496 DYNA PROP> 21.35409 -402.26418 267.67566 2.71390 -470.80434 DYNA INTERN> 73.78831 105.78441 0.00000 38.01333 31.54386 DYNA EXTERN> -156.66256 -496.70495 0.00000 -261.65877 0.00000 DYNA PRESS> 0.00000 313.86956 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 -404.95985 251.32849 -656.28833 304.39049 DYNA PROP> 20.95380 -402.42917 258.27023 2.53067 733.78622 DYNA INTERN> 79.16095 108.32735 0.00000 39.79533 37.93168 DYNA EXTERN> -166.26052 -486.03474 0.00000 -269.20838 0.00000 DYNA PRESS> 0.00000 -489.19081 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 -404.73172 239.00049 -643.73221 289.45973 DYNA PROP> 21.34140 -402.29105 245.94532 2.44067 204.08080 DYNA INTERN> 76.30923 116.12457 0.00000 36.91559 33.31104 DYNA EXTERN> -143.59906 -496.19419 0.00000 -266.59939 0.00000 DYNA PRESS> 0.00000 -136.05387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73172 239.00049 -643.73221 289.45973 DYNA PROP> 21.34140 -400.36011 245.94532 4.37161 204.08080 DYNA INTERN> 76.30923 116.12457 0.00000 36.91559 33.31104 DYNA EXTERN> -143.59906 -496.19419 0.00000 -266.59939 0.00000 DYNA PRESS> 0.00000 -136.05387 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 -404.69530 253.62214 -658.31744 307.16839 DYNA PROP> 21.90463 -402.48653 260.74162 2.20877 -357.63571 DYNA INTERN> 84.60032 94.54356 0.00000 41.97922 35.66347 DYNA EXTERN> -160.17906 -484.88430 0.00000 -270.04065 0.00000 DYNA PRESS> 0.00000 238.42381 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 -404.65454 236.97420 -641.62875 287.00564 DYNA PROP> 21.79438 -402.55390 244.07157 2.10064 558.54205 DYNA INTERN> 90.71718 108.12641 0.00000 42.99887 37.43176 DYNA EXTERN> -166.90084 -478.40500 0.00000 -275.59712 0.00000 DYNA PRESS> 0.00000 -372.36136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.65454 236.97420 -641.62875 287.00564 DYNA PROP> 21.79438 -400.97380 244.07157 3.68074 558.54205 DYNA INTERN> 90.71718 108.12641 0.00000 42.99887 37.43176 DYNA EXTERN> -166.90084 -478.40500 0.00000 -275.59712 0.00000 DYNA PRESS> 0.00000 -372.36136 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 -405.51081 254.57556 -660.08638 308.32311 DYNA PROP> 20.10670 -402.50010 260.89764 3.01071 66.06855 DYNA INTERN> 71.63315 103.98629 0.00000 40.60630 38.15684 DYNA EXTERN> -164.52247 -477.88540 0.00000 -272.06108 0.00000 DYNA PRESS> 0.00000 -44.04570 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 -404.87091 240.17553 -645.04644 290.88285 DYNA PROP> 21.30401 -402.79280 247.16783 2.07811 -185.90558 DYNA INTERN> 79.24568 112.04584 0.00000 34.40490 35.37800 DYNA EXTERN> -160.63122 -469.24092 0.00000 -276.24873 0.00000 DYNA PRESS> 0.00000 123.93705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87091 240.17553 -645.04644 290.88285 DYNA PROP> 21.30401 -401.21125 247.16783 3.65966 -185.90558 DYNA INTERN> 79.24568 112.04584 0.00000 34.40490 35.37800 DYNA EXTERN> -160.63122 -469.24092 0.00000 -276.24873 0.00000 DYNA PRESS> 0.00000 123.93705 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 -404.87050 234.84784 -639.71834 284.43034 DYNA PROP> 20.82530 -402.74956 241.77020 2.12093 -115.42440 DYNA INTERN> 80.80745 106.19246 0.00000 36.36605 32.46812 DYNA EXTERN> -146.34676 -475.19979 0.00000 -274.00586 0.00000 DYNA PRESS> 0.00000 76.94960 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 -404.65179 241.67539 -646.32718 292.69937 DYNA PROP> 21.77916 -402.70775 248.73665 1.94404 551.61402 DYNA INTERN> 83.84243 117.25292 0.00000 24.67871 39.29600 DYNA EXTERN> -167.09559 -467.91729 0.00000 -276.38436 0.00000 DYNA PRESS> 0.00000 -367.74268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.65179 241.67539 -646.32718 292.69937 DYNA PROP> 21.77916 -402.06499 248.73665 2.58680 551.61402 DYNA INTERN> 83.84243 117.25292 0.00000 24.67871 39.29600 DYNA EXTERN> -167.09559 -467.91729 0.00000 -276.38436 0.00000 DYNA PRESS> 0.00000 -367.74268 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 -404.87884 260.20164 -665.08048 315.13699 DYNA PROP> 20.64876 -402.51814 266.87135 2.36070 525.79615 DYNA INTERN> 73.41779 104.57514 0.00000 36.07600 35.96963 DYNA EXTERN> -175.97462 -465.25664 0.00000 -273.88778 0.00000 DYNA PRESS> 0.00000 -350.53077 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 -404.99811 248.46902 -653.46713 300.92731 DYNA PROP> 20.52892 -402.62647 254.97838 2.37164 175.15743 DYNA INTERN> 68.96317 115.75506 0.00000 38.47987 37.07862 DYNA EXTERN> -162.59247 -479.05261 0.00000 -272.09877 0.00000 DYNA PRESS> 0.00000 -116.77162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.87478 245.53412 -650.40891 297.37278 AVER PROP> 21.11157 -402.57504 252.43144 2.29975 260.19011 AVER INTERN> 80.86962 106.70896 0.00000 37.31689 36.85551 AVER EXTERN> -159.86135 -480.00210 0.00000 -272.29644 0.00000 AVER PRESS> 0.00000 -173.46008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1436.00000 0.32238 7.94960 8.12498 9.62797 FLUC PROP> 0.55273 0.14688 7.77642 0.32303 285.15534 FLUC INTERN> 5.92993 6.50734 0.00000 4.43293 4.16378 FLUC EXTERN> 7.05280 10.68064 0.00000 3.72105 0.00000 FLUC PRESS> 0.00000 190.10356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.47731024E-04 -3.47731024E-04 E AT STEP 0 : -402.40100 -402.40100 CORR. COEFFICIENT : -0.68342798 -0.68342798 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99811 248.46902 -653.46713 300.92731 DYNA PROP> 20.52892 -400.70910 254.97838 4.28901 175.15743 DYNA INTERN> 68.96317 115.75506 0.00000 38.47987 37.07862 DYNA EXTERN> -162.59247 -479.05261 0.00000 -272.09877 0.00000 DYNA PRESS> 0.00000 -116.77162 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 -404.96288 250.65907 -655.62195 303.57974 DYNA PROP> 20.42202 -402.32106 256.90542 2.64182 421.89734 DYNA INTERN> 78.11337 103.62563 0.00000 30.43069 37.11235 DYNA EXTERN> -162.02273 -471.90918 0.00000 -270.97208 0.00000 DYNA PRESS> 0.00000 -281.26490 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 -404.90983 244.32055 -649.23038 295.90299 DYNA PROP> 20.39842 -402.30466 250.62477 2.60516 119.88470 DYNA INTERN> 72.93005 113.14103 0.00000 36.14804 36.68341 DYNA EXTERN> -156.23334 -484.21610 0.00000 -267.68347 0.00000 DYNA PRESS> 0.00000 -79.92313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90983 244.32055 -649.23038 295.90299 DYNA PROP> 20.39842 -402.21745 250.62477 2.69238 119.88470 DYNA INTERN> 72.93005 113.14103 0.00000 36.14804 36.68341 DYNA EXTERN> -156.23334 -484.21610 0.00000 -267.68347 0.00000 DYNA PRESS> 0.00000 -79.92313 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 -404.99114 257.16006 -662.15120 311.45326 DYNA PROP> 20.92740 -402.44613 263.60956 2.54501 -420.83193 DYNA INTERN> 74.60698 108.25778 0.00000 31.49054 32.68032 DYNA EXTERN> -142.66495 -501.50193 0.00000 -265.01994 0.00000 DYNA PRESS> 0.00000 280.55462 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 -404.59325 246.06860 -650.66185 298.02010 DYNA PROP> 21.78131 -402.45342 253.11904 2.13983 -211.00096 DYNA INTERN> 87.34893 115.02698 0.00000 29.11655 36.28153 DYNA EXTERN> -151.90663 -499.91816 0.00000 -266.61104 0.00000 DYNA PRESS> 0.00000 140.66731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98898 OLD TEMPERATURE - 298.0201 NEW TEMPERATURE - 291.4863 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.1300765 VELOCITY : 2.43998935E-14 2.61111411E-14 -1.20412214E-03 ANGULAR MOMENTUM : 247.55615 364.32816 -2.65318405E-10 KINETIC ENERGY : 2.54978695E-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> 718400 1436.80000 -410.14785 240.51400 -650.66185 291.29279 DYNA PROP> 21.78131 -407.79987 247.56328 2.34798 -211.62661 DYNA INTERN> 87.34893 115.02698 0.00000 29.11655 36.28153 DYNA EXTERN> -151.90663 -499.91816 0.00000 -266.61104 0.00000 DYNA PRESS> 0.00000 141.08441 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 -410.50344 239.92264 -650.42608 290.57657 DYNA PROP> 21.06650 -408.06047 246.54343 2.44297 33.74953 DYNA INTERN> 74.01361 107.15982 0.00000 48.83504 38.81239 DYNA EXTERN> -160.97152 -489.41718 0.00000 -268.85824 0.00000 DYNA PRESS> 0.00000 -22.49969 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 -410.99420 244.59066 -655.58485 296.23012 DYNA PROP> 20.35236 -408.23000 251.09463 2.76420 515.52164 DYNA INTERN> 87.83479 101.25239 0.00000 41.16599 35.05989 DYNA EXTERN> -165.46795 -487.74910 0.00000 -267.68086 0.00000 DYNA PRESS> 0.00000 -343.68109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99420 244.59066 -655.58485 296.23012 DYNA PROP> 20.35236 -408.07737 251.09463 2.91683 515.52164 DYNA INTERN> 87.83479 101.25239 0.00000 41.16599 35.05989 DYNA EXTERN> -165.46795 -487.74910 0.00000 -267.68086 0.00000 DYNA PRESS> 0.00000 -343.68109 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 -410.23144 240.67818 -650.90963 291.49163 DYNA PROP> 21.64980 -408.33898 247.97383 1.89247 621.21950 DYNA INTERN> 85.23264 101.84511 0.00000 38.10685 33.59493 DYNA EXTERN> -153.92047 -486.11220 0.00000 -269.65649 0.00000 DYNA PRESS> 0.00000 -414.14634 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 -410.03625 226.58225 -636.61850 274.41968 DYNA PROP> 21.68871 -408.24535 234.03784 1.79090 431.72807 DYNA INTERN> 80.36406 120.15116 0.00000 28.33140 32.27432 DYNA EXTERN> -146.87725 -480.09402 0.00000 -270.76816 0.00000 DYNA PRESS> 0.00000 -287.81871 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> 718800 1437.60000 -410.03625 226.58225 -636.61850 274.41968 DYNA PROP> 21.68871 -408.09749 234.03784 1.93876 431.72807 DYNA INTERN> 80.36406 120.15116 0.00000 28.33140 32.27432 DYNA EXTERN> -146.87725 -480.09402 0.00000 -270.76816 0.00000 DYNA PRESS> 0.00000 -287.81871 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 -410.10008 234.50616 -644.60624 284.01652 DYNA PROP> 21.27970 -408.20853 241.96310 1.89155 484.68781 DYNA INTERN> 85.00397 115.51358 0.00000 38.53596 37.22443 DYNA EXTERN> -163.75164 -485.02490 0.00000 -272.10764 0.00000 DYNA PRESS> 0.00000 -323.12520 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 -410.58203 240.33639 -650.91842 291.07767 DYNA PROP> 21.39317 -408.23359 247.36769 2.34844 483.51197 DYNA INTERN> 80.96677 100.43552 0.00000 35.03461 37.08484 DYNA EXTERN> -160.12866 -471.53809 0.00000 -272.77340 0.00000 DYNA PRESS> 0.00000 -322.34131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.17461 244.88176 -653.05637 296.58269 AVER PROP> 20.96884 -405.90004 251.70843 2.27457 226.87480 AVER INTERN> 80.71463 107.19572 0.00000 35.89511 35.66963 AVER EXTERN> -159.75879 -483.04505 0.00000 -269.72763 0.00000 AVER PRESS> 0.00000 -151.24987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1438.00000 2.88646 8.70027 8.24097 10.53712 FLUC PROP> 0.62785 2.82798 8.47273 0.37918 279.15911 FLUC INTERN> 5.83737 7.15290 0.00000 4.71510 3.96660 FLUC EXTERN> 6.77916 8.06415 0.00000 2.47594 0.00000 FLUC PRESS> 0.00000 186.10607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.31838580E-03 -8.31838580E-03 E AT STEP 0 : -401.73668 -401.73668 CORR. COEFFICIENT : -0.84912504 -0.84912504 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.58203 240.33639 -650.91842 291.07767 DYNA PROP> 21.39317 -408.59459 247.36769 1.98744 483.51197 DYNA INTERN> 80.96677 100.43552 0.00000 35.03461 37.08484 DYNA EXTERN> -160.12866 -471.53809 0.00000 -272.77340 0.00000 DYNA PRESS> 0.00000 -322.34131 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 -410.42469 243.94494 -654.36963 295.44808 DYNA PROP> 21.24087 -408.11897 251.16412 2.30572 202.93140 DYNA INTERN> 80.44303 100.41512 0.00000 37.18926 40.52413 DYNA EXTERN> -166.64609 -473.95329 0.00000 -272.34178 0.00000 DYNA PRESS> 0.00000 -135.28760 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 -410.43762 249.75159 -660.18921 302.48067 DYNA PROP> 21.74982 -407.96181 256.85115 2.47581 170.03935 DYNA INTERN> 78.59952 103.30599 0.00000 33.84242 38.67689 DYNA EXTERN> -171.37727 -474.68710 0.00000 -268.54967 0.00000 DYNA PRESS> 0.00000 -113.35956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43762 249.75159 -660.18921 302.48067 DYNA PROP> 21.74982 -407.22338 256.85115 3.21424 170.03935 DYNA INTERN> 78.59952 103.30599 0.00000 33.84242 38.67689 DYNA EXTERN> -171.37727 -474.68710 0.00000 -268.54967 0.00000 DYNA PRESS> 0.00000 -113.35956 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 -410.71682 248.29961 -659.01643 300.72214 DYNA PROP> 21.79186 -407.95722 255.43779 2.75960 434.28107 DYNA INTERN> 80.34730 102.67303 0.00000 30.60045 28.37209 DYNA EXTERN> -154.19980 -480.77742 0.00000 -266.03207 0.00000 DYNA PRESS> 0.00000 -289.52071 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 -410.63497 249.62071 -660.25569 302.32216 DYNA PROP> 21.82327 -408.04425 257.00505 2.59072 227.52660 DYNA INTERN> 90.82964 102.27569 0.00000 40.57439 31.76273 DYNA EXTERN> -164.68113 -492.92499 0.00000 -268.09202 0.00000 DYNA PRESS> 0.00000 -151.68440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.63497 249.62071 -660.25569 302.32216 DYNA PROP> 21.82327 -409.70399 257.00505 0.93098 227.52660 DYNA INTERN> 90.82964 102.27569 0.00000 40.57439 31.76273 DYNA EXTERN> -164.68113 -492.92499 0.00000 -268.09202 0.00000 DYNA PRESS> 0.00000 -151.68440 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 -410.45762 247.17654 -657.63415 299.36195 DYNA PROP> 22.03050 -408.01041 254.66115 2.44720 178.59753 DYNA INTERN> 77.15696 94.21497 0.00000 35.48902 45.15858 DYNA EXTERN> -148.47316 -490.48859 0.00000 -270.69193 0.00000 DYNA PRESS> 0.00000 -119.06502 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 -410.22063 238.15680 -648.37744 288.43792 DYNA PROP> 22.58473 -408.10939 245.96063 2.11124 467.29590 DYNA INTERN> 90.62483 103.01057 0.00000 41.13493 34.23435 DYNA EXTERN> -164.88878 -480.88166 0.00000 -271.61167 0.00000 DYNA PRESS> 0.00000 -311.53060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22063 238.15680 -648.37744 288.43792 DYNA PROP> 22.58473 -407.41132 245.96063 2.80932 467.29590 DYNA INTERN> 90.62483 103.01057 0.00000 41.13493 34.23435 DYNA EXTERN> -164.88878 -480.88166 0.00000 -271.61167 0.00000 DYNA PRESS> 0.00000 -311.53060 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 -410.73559 248.49653 -659.23211 300.96063 DYNA PROP> 22.26113 -408.05094 256.02954 2.68464 113.56127 DYNA INTERN> 79.65682 103.41812 0.00000 36.06095 33.75572 DYNA EXTERN> -165.17555 -475.52956 0.00000 -271.41861 0.00000 DYNA PRESS> 0.00000 -75.70751 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 -411.83972 265.73895 -677.57868 321.84338 DYNA PROP> 20.42189 -407.92984 272.02730 3.90988 417.79573 DYNA INTERN> 77.90404 99.73087 0.00000 27.27485 25.04797 DYNA EXTERN> -151.86618 -486.61857 0.00000 -269.05165 0.00000 DYNA PRESS> 0.00000 -278.53049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.83972 265.73895 -677.57868 321.84338 DYNA PROP> 20.42189 -411.73102 272.02730 0.10871 417.79573 DYNA INTERN> 77.90404 99.73087 0.00000 27.27485 25.04797 DYNA EXTERN> -151.86618 -486.61857 0.00000 -269.05165 0.00000 DYNA PRESS> 0.00000 -278.53049 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 -410.96593 264.90122 -675.86715 320.82878 DYNA PROP> 21.83277 -408.04977 272.20966 2.91616 333.14504 DYNA INTERN> 83.03150 95.55916 0.00000 35.32034 32.34053 DYNA EXTERN> -164.32260 -486.08675 0.00000 -271.70932 0.00000 DYNA PRESS> 0.00000 -222.09670 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 -410.36651 238.57577 -648.94229 288.94534 DYNA PROP> 22.57734 -408.08776 246.45172 2.27875 379.44988 DYNA INTERN> 88.88199 108.42039 0.00000 28.38570 35.52865 DYNA EXTERN> -157.09143 -482.59123 0.00000 -270.47637 0.00000 DYNA PRESS> 0.00000 -252.96658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.53047 243.77295 -654.30342 295.23978 AVER PROP> 22.04109 -408.04904 251.21668 2.48143 240.03628 AVER INTERN> 84.63835 104.60060 0.00000 33.94618 35.13847 AVER EXTERN> -161.24858 -481.54358 0.00000 -269.83486 0.00000 AVER PRESS> 0.00000 -160.02419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1440.00000 0.43953 7.89981 8.20429 9.56767 FLUC PROP> 0.76335 0.07574 7.65850 0.47747 270.14188 FLUC INTERN> 6.35838 6.54459 0.00000 4.18283 3.99696 FLUC EXTERN> 6.13942 6.92448 0.00000 2.04497 0.00000 FLUC PRESS> 0.00000 180.09459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39803537E-05 1.39803537E-05 E AT STEP 0 : -408.05604 -408.05604 CORR. COEFFICIENT : 5.32815607E-02 5.32815607E-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> 720000 1440.00000 -410.36651 238.57577 -648.94229 288.94534 DYNA PROP> 22.57734 -406.47249 246.45172 3.89402 379.44988 DYNA INTERN> 88.88199 108.42039 0.00000 28.38570 35.52865 DYNA EXTERN> -157.09143 -482.59123 0.00000 -270.47637 0.00000 DYNA PRESS> 0.00000 -252.96658 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 -411.00975 243.78887 -654.79862 295.25906 DYNA PROP> 21.60739 -407.90598 250.77599 3.10377 486.05656 DYNA INTERN> 88.59583 95.81348 0.00000 33.12323 32.26938 DYNA EXTERN> -166.28665 -464.56632 0.00000 -273.74757 0.00000 DYNA PRESS> 0.00000 -324.03771 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 -410.33020 245.49370 -655.82390 297.32383 DYNA PROP> 22.02574 -407.90341 252.98715 2.42679 351.20944 DYNA INTERN> 87.70618 97.35470 0.00000 36.43188 33.42885 DYNA EXTERN> -159.06097 -476.43838 0.00000 -275.24614 0.00000 DYNA PRESS> 0.00000 -234.13962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33020 245.49370 -655.82390 297.32383 DYNA PROP> 22.02574 -407.86703 252.98715 2.46317 351.20944 DYNA INTERN> 87.70618 97.35470 0.00000 36.43188 33.42885 DYNA EXTERN> -159.06097 -476.43838 0.00000 -275.24614 0.00000 DYNA PRESS> 0.00000 -234.13962 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 -409.95416 245.68146 -655.63562 297.55123 DYNA PROP> 22.45607 -407.93747 253.37739 2.01669 -26.94917 DYNA INTERN> 86.71667 108.50855 0.00000 29.95720 27.20606 DYNA EXTERN> -157.53174 -475.65899 0.00000 -274.83336 0.00000 DYNA PRESS> 0.00000 17.96612 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 -410.67616 247.36744 -658.04360 299.59316 DYNA PROP> 21.22312 -408.07069 254.33146 2.60548 742.11163 DYNA INTERN> 82.69872 92.26954 0.00000 39.98914 38.19396 DYNA EXTERN> -158.98550 -479.25268 0.00000 -272.95678 0.00000 DYNA PRESS> 0.00000 -494.74109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.67616 247.36744 -658.04360 299.59316 DYNA PROP> 21.22312 -408.50727 254.33146 2.16890 742.11163 DYNA INTERN> 82.69872 92.26954 0.00000 39.98914 38.19396 DYNA EXTERN> -158.98550 -479.25268 0.00000 -272.95678 0.00000 DYNA PRESS> 0.00000 -494.74109 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 -410.49413 231.67596 -642.17009 280.58880 DYNA PROP> 21.78996 -408.22374 239.05326 2.27039 628.87420 DYNA INTERN> 79.56160 119.08627 0.00000 40.17359 38.52930 DYNA EXTERN> -161.15297 -483.77265 0.00000 -274.59523 0.00000 DYNA PRESS> 0.00000 -419.24946 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 -411.02805 249.46080 -660.48884 302.12848 DYNA PROP> 21.36269 -408.10638 256.40871 2.92167 -36.05346 DYNA INTERN> 81.46288 91.67029 0.00000 38.66781 37.02637 DYNA EXTERN> -154.82463 -479.88920 0.00000 -274.60237 0.00000 DYNA PRESS> 0.00000 24.03564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.02805 249.46080 -660.48884 302.12848 DYNA PROP> 21.36269 -406.78536 256.40871 4.24268 -36.05346 DYNA INTERN> 81.46288 91.67029 0.00000 38.66781 37.02637 DYNA EXTERN> -154.82463 -479.88920 0.00000 -274.60237 0.00000 DYNA PRESS> 0.00000 24.03564 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 -410.87859 252.42950 -663.30809 305.72395 DYNA PROP> 21.59274 -408.28084 259.68351 2.59775 220.05139 DYNA INTERN> 76.35448 98.48198 0.00000 38.59174 38.24080 DYNA EXTERN> -161.30791 -479.23465 0.00000 -274.43454 0.00000 DYNA PRESS> 0.00000 -146.70092 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 -411.23998 261.56621 -672.80619 316.78966 DYNA PROP> 20.36067 -408.10621 268.32695 3.13377 104.98991 DYNA INTERN> 71.66398 111.08352 0.00000 30.08939 34.73987 DYNA EXTERN> -157.34760 -491.81718 0.00000 -271.21816 0.00000 DYNA PRESS> 0.00000 -69.99327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23998 261.56621 -672.80619 316.78966 DYNA PROP> 20.36067 -410.38408 268.32695 0.85590 104.98991 DYNA INTERN> 71.66398 111.08352 0.00000 30.08939 34.73987 DYNA EXTERN> -157.34760 -491.81718 0.00000 -271.21816 0.00000 DYNA PRESS> 0.00000 -69.99327 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 -410.75137 253.92340 -664.67477 307.53325 DYNA PROP> 21.36391 -408.18063 260.84430 2.57074 185.65712 DYNA INTERN> 79.71889 98.09947 0.00000 28.48830 35.64522 DYNA EXTERN> -156.11308 -476.19257 0.00000 -274.32101 0.00000 DYNA PRESS> 0.00000 -123.77141 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 -410.52578 247.10263 -657.62841 299.27244 DYNA PROP> 21.90878 -408.06970 254.26403 2.45608 -165.86136 DYNA INTERN> 80.37731 98.11562 0.00000 39.19085 32.97115 DYNA EXTERN> -157.00938 -477.96529 0.00000 -273.30865 0.00000 DYNA PRESS> 0.00000 110.57424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.52991 243.04253 -653.57245 294.35515 AVER PROP> 21.77888 -408.08807 250.36796 2.44184 252.98896 AVER INTERN> 83.22198 104.89174 0.00000 34.64182 34.11257 AVER EXTERN> -159.32397 -477.29436 0.00000 -273.82223 0.00000 AVER PRESS> 0.00000 -168.65931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1442.00000 0.41590 8.85793 9.12388 10.72807 FLUC PROP> 0.69590 0.13365 8.61940 0.43506 232.31410 FLUC INTERN> 6.19921 6.69093 0.00000 4.87039 3.92285 FLUC EXTERN> 5.51193 6.27625 0.00000 1.30827 0.00000 FLUC PRESS> 0.00000 154.87606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.45362784E-04 -2.45362784E-04 E AT STEP 0 : -407.96527 -407.96527 CORR. COEFFICIENT : -0.52995909 -0.52995909 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.52578 247.10263 -657.62841 299.27244 DYNA PROP> 21.90878 -407.65528 254.26403 2.87049 -165.86136 DYNA INTERN> 80.37731 98.11562 0.00000 39.19085 32.97115 DYNA EXTERN> -157.00938 -477.96529 0.00000 -273.30865 0.00000 DYNA PRESS> 0.00000 110.57424 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 -410.25293 245.54962 -655.80256 297.39156 DYNA PROP> 21.40661 -408.02822 252.78265 2.22471 400.93575 DYNA INTERN> 79.21277 107.66957 0.00000 39.56042 30.77979 DYNA EXTERN> -161.72646 -476.94872 0.00000 -274.34994 0.00000 DYNA PRESS> 0.00000 -267.29050 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 -410.66006 250.70044 -661.36050 303.62984 DYNA PROP> 20.59525 -407.89103 257.51690 2.76903 315.27159 DYNA INTERN> 85.16704 95.09721 0.00000 27.50774 34.91302 DYNA EXTERN> -149.68206 -479.32232 0.00000 -275.04113 0.00000 DYNA PRESS> 0.00000 -210.18106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66006 250.70044 -661.36050 303.62984 DYNA PROP> 20.59525 -405.67330 257.51690 4.98676 315.27159 DYNA INTERN> 85.16704 95.09721 0.00000 27.50774 34.91302 DYNA EXTERN> -149.68206 -479.32232 0.00000 -275.04113 0.00000 DYNA PRESS> 0.00000 -210.18106 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 -410.52349 231.08783 -641.61133 279.87651 DYNA PROP> 21.07211 -408.23288 238.05916 2.29061 159.98455 DYNA INTERN> 75.47386 113.06475 0.00000 32.85385 39.10877 DYNA EXTERN> -147.29741 -477.03460 0.00000 -277.78054 0.00000 DYNA PRESS> 0.00000 -106.65637 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 -410.78513 251.85396 -662.63910 305.02691 DYNA PROP> 20.87633 -408.17297 258.50496 2.61217 317.08669 DYNA INTERN> 81.40942 97.04287 0.00000 45.13732 34.57968 DYNA EXTERN> -170.41870 -475.31976 0.00000 -275.06994 0.00000 DYNA PRESS> 0.00000 -211.39112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.78513 251.85396 -662.63910 305.02691 DYNA PROP> 20.87633 -408.96132 258.50496 1.82382 317.08669 DYNA INTERN> 81.40942 97.04287 0.00000 45.13732 34.57968 DYNA EXTERN> -170.41870 -475.31976 0.00000 -275.06994 0.00000 DYNA PRESS> 0.00000 -211.39112 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 -410.74715 254.52656 -665.27371 308.26376 DYNA PROP> 21.31857 -408.19131 261.29471 2.55584 435.74142 DYNA INTERN> 79.11822 97.91665 0.00000 36.91250 31.91952 DYNA EXTERN> -156.59453 -482.02953 0.00000 -272.51654 0.00000 DYNA PRESS> 0.00000 -290.49428 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 -410.74194 248.46974 -659.21168 300.92818 DYNA PROP> 20.78344 -408.08688 255.09116 2.65506 70.59642 DYNA INTERN> 79.37291 106.44772 0.00000 36.91383 29.38230 DYNA EXTERN> -160.58965 -478.56907 0.00000 -272.16973 0.00000 DYNA PRESS> 0.00000 -47.06428 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.74194 248.46974 -659.21168 300.92818 DYNA PROP> 20.78344 -411.18907 255.09116 -0.44712 70.59642 DYNA INTERN> 79.37291 106.44772 0.00000 36.91383 29.38230 DYNA EXTERN> -160.58965 -478.56907 0.00000 -272.16973 0.00000 DYNA PRESS> 0.00000 -47.06428 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 -410.20876 243.49449 -653.70325 294.90253 DYNA PROP> 21.15217 -407.99189 250.38108 2.21687 -156.32511 DYNA INTERN> 73.29315 110.25685 0.00000 35.69107 29.20176 DYNA EXTERN> -155.06142 -475.02085 0.00000 -272.06381 0.00000 DYNA PRESS> 0.00000 104.21674 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 -410.53950 247.38724 -657.92674 299.61715 DYNA PROP> 20.99588 -408.10148 254.11649 2.43801 584.70818 DYNA INTERN> 74.53195 114.76677 0.00000 40.87934 35.28439 DYNA EXTERN> -179.78873 -466.09181 0.00000 -277.50866 0.00000 DYNA PRESS> 0.00000 -389.80545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.53950 247.38724 -657.92674 299.61715 DYNA PROP> 20.99588 -409.30951 254.11649 1.22999 584.70818 DYNA INTERN> 74.53195 114.76677 0.00000 40.87934 35.28439 DYNA EXTERN> -179.78873 -466.09181 0.00000 -277.50866 0.00000 DYNA PRESS> 0.00000 -389.80545 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 -410.65706 249.48776 -660.14482 302.16114 DYNA PROP> 20.66065 -408.04111 256.11699 2.61594 452.54643 DYNA INTERN> 83.73623 111.49502 0.00000 29.90773 30.39248 DYNA EXTERN> -158.98284 -486.75453 0.00000 -269.93890 0.00000 DYNA PRESS> 0.00000 -301.69762 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 -410.63680 253.99564 -664.63244 307.62074 DYNA PROP> 20.72425 -407.84703 260.44895 2.78977 68.77360 DYNA INTERN> 82.05021 105.24740 0.00000 36.78324 27.75434 DYNA EXTERN> -166.61726 -478.28047 0.00000 -271.56989 0.00000 DYNA PRESS> 0.00000 -45.84906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.41429 243.18077 -653.59507 294.52258 AVER PROP> 21.28074 -408.09233 250.14605 2.32196 260.50955 AVER INTERN> 82.60431 105.44475 0.00000 36.29745 33.72078 AVER EXTERN> -159.43812 -478.06978 0.00000 -274.15444 0.00000 AVER PRESS> 0.00000 -173.67304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1444.00000 0.38413 8.61345 8.82428 10.43197 FLUC PROP> 0.65597 0.11829 8.39767 0.40248 241.94157 FLUC INTERN> 6.38652 7.24154 0.00000 4.17176 4.10668 FLUC EXTERN> 7.46166 6.55537 0.00000 2.92663 0.00000 FLUC PRESS> 0.00000 161.29438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.82844851E-05 9.82844851E-05 E AT STEP 0 : -408.14153 -408.14153 CORR. COEFFICIENT : 0.23984593 0.23984593 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.63680 253.99564 -664.63244 307.62074 DYNA PROP> 20.72425 -408.21707 260.44895 2.41973 68.77360 DYNA INTERN> 82.05021 105.24740 0.00000 36.78324 27.75434 DYNA EXTERN> -166.61726 -478.28047 0.00000 -271.56989 0.00000 DYNA PRESS> 0.00000 -45.84906 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 -410.75093 243.21164 -653.96258 294.55997 DYNA PROP> 20.46545 -407.61258 249.48127 3.13835 415.48411 DYNA INTERN> 77.27887 107.11502 0.00000 43.05642 35.28700 DYNA EXTERN> -169.65040 -476.78895 0.00000 -270.26054 0.00000 DYNA PRESS> 0.00000 -276.98941 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 -410.78566 254.51165 -665.29731 308.24570 DYNA PROP> 21.29449 -407.82428 261.25233 2.96137 698.99336 DYNA INTERN> 77.90825 102.87333 0.00000 29.31405 36.63338 DYNA EXTERN> -167.38652 -472.55997 0.00000 -272.07984 0.00000 DYNA PRESS> 0.00000 -465.99558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.78566 254.51165 -665.29731 308.24570 DYNA PROP> 21.29449 -407.45794 261.25233 3.32771 698.99336 DYNA INTERN> 77.90825 102.87333 0.00000 29.31405 36.63338 DYNA EXTERN> -167.38652 -472.55997 0.00000 -272.07984 0.00000 DYNA PRESS> 0.00000 -465.99558 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 -410.51025 245.88500 -656.39525 297.79774 DYNA PROP> 21.47716 -407.92428 252.99665 2.58596 16.40734 DYNA INTERN> 88.57529 93.39706 0.00000 33.83133 29.93417 DYNA EXTERN> -159.99400 -473.93038 0.00000 -268.20871 0.00000 DYNA PRESS> 0.00000 -10.93822 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 -410.41621 240.02348 -650.43969 290.69870 DYNA PROP> 21.58539 -408.03022 247.17575 2.38599 190.55823 DYNA INTERN> 83.84394 108.96928 0.00000 35.95216 31.77736 DYNA EXTERN> -160.37275 -479.32279 0.00000 -271.28688 0.00000 DYNA PRESS> 0.00000 -127.03882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.41621 240.02348 -650.43969 290.69870 DYNA PROP> 21.58539 -408.26201 247.17575 2.15420 190.55823 DYNA INTERN> 83.84394 108.96928 0.00000 35.95216 31.77736 DYNA EXTERN> -160.37275 -479.32279 0.00000 -271.28688 0.00000 DYNA PRESS> 0.00000 -127.03882 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 -410.99011 245.74791 -656.73802 297.63171 DYNA PROP> 20.35114 -408.03500 252.32221 2.95511 401.73391 DYNA INTERN> 75.66057 104.76983 0.00000 36.31325 36.51167 DYNA EXTERN> -167.02325 -470.86269 0.00000 -272.10740 0.00000 DYNA PRESS> 0.00000 -267.82261 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 -410.15871 241.55268 -651.71139 292.55075 DYNA PROP> 21.09827 -407.80116 248.57258 2.35755 173.65129 DYNA INTERN> 77.46835 108.20067 0.00000 40.29972 32.90105 DYNA EXTERN> -165.02441 -481.07354 0.00000 -264.48324 0.00000 DYNA PRESS> 0.00000 -115.76753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.15871 241.55268 -651.71139 292.55075 DYNA PROP> 21.09827 -408.98546 248.57258 1.17326 173.65129 DYNA INTERN> 77.46835 108.20067 0.00000 40.29972 32.90105 DYNA EXTERN> -165.02441 -481.07354 0.00000 -264.48324 0.00000 DYNA PRESS> 0.00000 -115.76753 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 -410.74568 241.90500 -652.65068 292.97746 DYNA PROP> 20.79883 -407.84559 248.52943 2.90009 175.95031 DYNA INTERN> 78.22985 98.13707 0.00000 38.54582 29.67921 DYNA EXTERN> -151.54051 -479.86578 0.00000 -265.83634 0.00000 DYNA PRESS> 0.00000 -117.30021 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 -410.51398 252.52174 -663.03572 305.83566 DYNA PROP> 21.26299 -407.78695 259.37591 2.72704 384.99823 DYNA INTERN> 82.78860 107.41819 0.00000 33.06402 29.41145 DYNA EXTERN> -162.96554 -487.83846 0.00000 -264.91399 0.00000 DYNA PRESS> 0.00000 -256.66549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.51398 252.52174 -663.03572 305.83566 DYNA PROP> 21.26299 -407.62461 259.37591 2.88937 384.99823 DYNA INTERN> 82.78860 107.41819 0.00000 33.06402 29.41145 DYNA EXTERN> -162.96554 -487.83846 0.00000 -264.91399 0.00000 DYNA PRESS> 0.00000 -256.66549 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 -411.08357 251.42689 -662.51046 304.50967 DYNA PROP> 20.76858 -407.82514 257.72491 3.25843 411.30710 DYNA INTERN> 81.28126 95.11272 0.00000 39.91896 39.38315 DYNA EXTERN> -163.08082 -482.00405 0.00000 -273.12168 0.00000 DYNA PRESS> 0.00000 -274.20474 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 -410.84257 259.79527 -670.63784 314.64484 DYNA PROP> 20.15626 -407.90712 266.26601 2.93544 497.75608 DYNA INTERN> 83.97671 101.52123 0.00000 32.50095 26.64360 DYNA EXTERN> -156.32485 -487.20835 0.00000 -271.74714 0.00000 DYNA PRESS> 0.00000 -331.83739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.24285 242.84449 -653.08734 294.11530 AVER PROP> 21.46484 -407.87709 249.94310 2.36576 251.33258 AVER INTERN> 83.10281 105.75602 0.00000 35.67221 33.28686 AVER EXTERN> -161.82438 -479.78480 0.00000 -269.29606 0.00000 AVER PRESS> 0.00000 -167.55505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1446.00000 0.37781 7.87608 8.09101 9.53893 FLUC PROP> 0.62082 0.11963 7.65009 0.39052 218.85081 FLUC INTERN> 5.94363 5.80165 0.00000 3.79729 3.77310 FLUC EXTERN> 6.62075 7.98506 0.00000 3.03899 0.00000 FLUC PRESS> 0.00000 145.90054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.36722535E-05 -8.36722535E-05 E AT STEP 0 : -407.83521 -407.83521 CORR. COEFFICIENT : -0.20190935 -0.20190935 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.84257 259.79527 -670.63784 314.64484 DYNA PROP> 20.15626 -409.93169 266.26601 0.91088 497.75608 DYNA INTERN> 83.97671 101.52123 0.00000 32.50095 26.64360 DYNA EXTERN> -156.32485 -487.20835 0.00000 -271.74714 0.00000 DYNA PRESS> 0.00000 -331.83739 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 -410.16777 229.56043 -639.72820 278.02662 DYNA PROP> 21.39055 -407.83608 236.64593 2.33170 213.37210 DYNA INTERN> 92.62357 101.79257 0.00000 37.64668 35.31733 DYNA EXTERN> -148.00797 -484.36000 0.00000 -274.74037 0.00000 DYNA PRESS> 0.00000 -142.24806 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 -409.74184 237.31579 -647.05762 287.41934 DYNA PROP> 22.20776 -408.00831 244.92665 1.73353 -7.82841 DYNA INTERN> 87.64584 109.41819 0.00000 34.36388 31.05213 DYNA EXTERN> -160.32537 -475.63882 0.00000 -273.57347 0.00000 DYNA PRESS> 0.00000 5.21894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.74184 237.31579 -647.05762 287.41934 DYNA PROP> 22.20776 -407.58033 244.92665 2.16150 -7.82841 DYNA INTERN> 87.64584 109.41819 0.00000 34.36388 31.05213 DYNA EXTERN> -160.32537 -475.63882 0.00000 -273.57347 0.00000 DYNA PRESS> 0.00000 5.21894 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 -409.76603 238.76751 -648.53354 289.17756 DYNA PROP> 21.89577 -408.01231 246.25977 1.75372 262.20486 DYNA INTERN> 81.38374 95.49146 0.00000 44.88270 41.63300 DYNA EXTERN> -159.63672 -475.58376 0.00000 -276.70395 0.00000 DYNA PRESS> 0.00000 -174.80324 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 -410.66106 246.74723 -657.40829 298.84201 DYNA PROP> 20.41190 -408.06075 253.38303 2.60031 292.33475 DYNA INTERN> 76.70064 108.99644 0.00000 36.07340 36.54033 DYNA EXTERN> -151.99415 -487.23541 0.00000 -276.48954 0.00000 DYNA PRESS> 0.00000 -194.88983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66106 246.74723 -657.40829 298.84201 DYNA PROP> 20.41190 -407.38221 253.38303 3.27884 292.33475 DYNA INTERN> 76.70064 108.99644 0.00000 36.07340 36.54033 DYNA EXTERN> -151.99415 -487.23541 0.00000 -276.48954 0.00000 DYNA PRESS> 0.00000 -194.88983 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 -410.54195 242.46345 -653.00541 293.65382 DYNA PROP> 20.78901 -407.96142 249.27391 2.58053 386.34326 DYNA INTERN> 86.77636 109.20768 0.00000 31.25255 38.29480 DYNA EXTERN> -153.81956 -489.69738 0.00000 -275.01985 0.00000 DYNA PRESS> 0.00000 -257.56217 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 -410.59392 246.31301 -656.90693 298.31611 DYNA PROP> 20.89174 -408.10614 253.14773 2.48779 27.05716 DYNA INTERN> 75.12633 117.99418 0.00000 27.15549 33.04473 DYNA EXTERN> -150.96965 -482.78274 0.00000 -276.47527 0.00000 DYNA PRESS> 0.00000 -18.03810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.59392 246.31301 -656.90693 298.31611 DYNA PROP> 20.89174 -410.00658 253.14773 0.58735 27.05716 DYNA INTERN> 75.12633 117.99418 0.00000 27.15549 33.04473 DYNA EXTERN> -150.96965 -482.78274 0.00000 -276.47527 0.00000 DYNA PRESS> 0.00000 -18.03810 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 -409.73947 235.88032 -645.61979 285.68080 DYNA PROP> 22.14887 -408.17056 243.42518 1.56891 307.54169 DYNA INTERN> 91.96356 101.17966 0.00000 34.72232 30.94137 DYNA EXTERN> -154.55905 -477.44163 0.00000 -272.42602 0.00000 DYNA PRESS> 0.00000 -205.02779 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 -410.23082 242.44243 -652.67326 293.62836 DYNA PROP> 21.64615 -408.19815 249.55306 2.03267 -265.24594 DYNA INTERN> 83.04996 99.28130 0.00000 29.17253 31.91800 DYNA EXTERN> -139.41857 -484.55408 0.00000 -272.12239 0.00000 DYNA PRESS> 0.00000 176.83063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23082 242.44243 -652.67326 293.62836 DYNA PROP> 21.64615 -408.06509 249.55306 2.16573 -265.24594 DYNA INTERN> 83.04996 99.28130 0.00000 29.17253 31.91800 DYNA EXTERN> -139.41857 -484.55408 0.00000 -272.12239 0.00000 DYNA PRESS> 0.00000 176.83063 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 -410.86668 246.54188 -657.40856 298.59330 DYNA PROP> 20.40336 -408.15746 252.97049 2.70922 429.41741 DYNA INTERN> 76.20421 111.95919 0.00000 36.27977 38.17459 DYNA EXTERN> -164.96583 -478.19651 0.00000 -276.86398 0.00000 DYNA PRESS> 0.00000 -286.27827 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 -410.79910 244.25902 -655.05813 295.82848 DYNA PROP> 20.38116 -408.26006 250.72521 2.53905 611.71801 DYNA INTERN> 83.74345 106.28946 0.00000 35.26032 38.82645 DYNA EXTERN> -153.10933 -488.02054 0.00000 -278.04794 0.00000 DYNA PRESS> 0.00000 -407.81201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.36207 244.06708 -654.42915 295.59601 AVER PROP> 21.18103 -408.04860 251.00659 2.31346 271.19090 AVER INTERN> 81.30692 106.17550 0.00000 34.86052 34.50365 AVER EXTERN> -157.17575 -479.19736 0.00000 -274.90262 0.00000 AVER PRESS> 0.00000 -180.79394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1448.00000 0.37654 7.87559 8.11635 9.53834 FLUC PROP> 0.62117 0.11653 7.64540 0.40129 254.84225 FLUC INTERN> 6.00839 6.90286 0.00000 4.17481 3.77824 FLUC EXTERN> 7.05403 5.55611 0.00000 1.50546 0.00000 FLUC PRESS> 0.00000 169.89484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.19164723E-04 -3.19164723E-04 E AT STEP 0 : -407.88886 -407.88886 CORR. COEFFICIENT : -0.79062496 -0.79062496 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.79910 244.25902 -655.05813 295.82848 DYNA PROP> 20.38116 -408.96122 250.72521 1.83788 611.71801 DYNA INTERN> 83.74345 106.28946 0.00000 35.26032 38.82645 DYNA EXTERN> -153.10933 -488.02054 0.00000 -278.04794 0.00000 DYNA PRESS> 0.00000 -407.81201 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 -409.90306 240.79149 -650.69454 291.62885 DYNA PROP> 21.00509 -408.14341 247.73353 1.75965 -244.63033 DYNA INTERN> 80.17592 90.89066 0.00000 45.92616 32.75139 DYNA EXTERN> -154.73513 -471.62777 0.00000 -274.07578 0.00000 DYNA PRESS> 0.00000 163.08689 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 -409.73961 235.22170 -644.96131 284.88314 DYNA PROP> 21.29530 -408.03111 242.21967 1.70850 286.42527 DYNA INTERN> 83.68964 107.87135 0.00000 37.15321 38.54913 DYNA EXTERN> -156.38994 -486.05004 0.00000 -269.78468 0.00000 DYNA PRESS> 0.00000 -190.95018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73961 235.22170 -644.96131 284.88314 DYNA PROP> 21.29530 -406.12504 242.21967 3.61457 286.42527 DYNA INTERN> 83.68964 107.87135 0.00000 37.15321 38.54913 DYNA EXTERN> -156.38994 -486.05004 0.00000 -269.78468 0.00000 DYNA PRESS> 0.00000 -190.95018 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 -409.86176 234.90914 -644.77090 284.50458 DYNA PROP> 21.49015 -408.08984 241.85711 1.77192 -243.96457 DYNA INTERN> 73.46777 111.61030 0.00000 31.58075 33.10852 DYNA EXTERN> -141.08055 -484.48377 0.00000 -268.97392 0.00000 DYNA PRESS> 0.00000 162.64305 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 -411.00462 258.01798 -669.02260 312.49231 DYNA PROP> 19.21659 -408.01082 263.75850 2.99381 402.37705 DYNA INTERN> 70.74644 104.66102 0.00000 31.38010 30.94633 DYNA EXTERN> -159.94895 -474.17070 0.00000 -272.63683 0.00000 DYNA PRESS> 0.00000 -268.25137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.00462 258.01798 -669.02260 312.49231 DYNA PROP> 19.21659 -407.68621 263.75850 3.31841 402.37705 DYNA INTERN> 70.74644 104.66102 0.00000 31.38010 30.94633 DYNA EXTERN> -159.94895 -474.17070 0.00000 -272.63683 0.00000 DYNA PRESS> 0.00000 -268.25137 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 -410.94269 251.86949 -662.81219 305.04571 DYNA PROP> 19.62526 -408.04325 257.69658 2.89944 -121.50651 DYNA INTERN> 71.19926 113.27708 0.00000 29.47130 30.99529 DYNA EXTERN> -151.03678 -488.00013 0.00000 -268.71821 0.00000 DYNA PRESS> 0.00000 81.00434 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 -410.23497 253.46577 -663.70074 306.97901 DYNA PROP> 20.36823 -408.05037 260.06267 2.18460 -216.95026 DYNA INTERN> 72.60184 110.09317 0.00000 24.26083 32.62480 DYNA EXTERN> -153.10840 -479.91939 0.00000 -270.25359 0.00000 DYNA PRESS> 0.00000 144.63351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23497 253.46577 -663.70074 306.97901 DYNA PROP> 20.36823 -406.92476 260.06267 3.31021 -216.95026 DYNA INTERN> 72.60184 110.09317 0.00000 24.26083 32.62480 DYNA EXTERN> -153.10840 -479.91939 0.00000 -270.25359 0.00000 DYNA PRESS> 0.00000 144.63351 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 -410.18699 237.50413 -647.69112 287.64745 DYNA PROP> 20.73714 -408.02532 244.24239 2.16167 809.38200 DYNA INTERN> 84.01279 119.72113 0.00000 29.30960 32.01709 DYNA EXTERN> -165.56242 -473.00019 0.00000 -274.18911 0.00000 DYNA PRESS> 0.00000 -539.58800 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 -410.18655 251.11777 -661.30431 304.13528 DYNA PROP> 20.75929 -408.13078 257.95744 2.05577 326.31634 DYNA INTERN> 74.34568 95.70060 0.00000 40.16218 27.85622 DYNA EXTERN> -158.06848 -468.09048 0.00000 -273.21002 0.00000 DYNA PRESS> 0.00000 -217.54423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.18655 251.11777 -661.30431 304.13528 DYNA PROP> 20.75929 -408.62931 257.95744 1.55724 326.31634 DYNA INTERN> 74.34568 95.70060 0.00000 40.16218 27.85622 DYNA EXTERN> -158.06848 -468.09048 0.00000 -273.21002 0.00000 DYNA PRESS> 0.00000 -217.54423 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 -409.93385 239.28800 -649.22184 289.80794 DYNA PROP> 21.32520 -407.99921 246.40759 1.93464 30.22653 DYNA INTERN> 80.50470 106.78355 0.00000 34.88476 31.31342 DYNA EXTERN> -162.13942 -467.98804 0.00000 -272.58082 0.00000 DYNA PRESS> 0.00000 -20.15102 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 -410.16043 245.76133 -655.92176 297.64796 DYNA PROP> 20.74889 -408.16877 252.71440 1.99165 325.90883 DYNA INTERN> 82.94785 100.94611 0.00000 38.03702 30.87597 DYNA EXTERN> -159.36625 -473.98846 0.00000 -275.37399 0.00000 DYNA PRESS> 0.00000 -217.27256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.29810 241.89608 -652.19418 292.96665 AVER PROP> 20.68972 -408.08481 248.53816 2.21330 236.18977 AVER INTERN> 78.55939 106.58841 0.00000 35.51729 33.67824 AVER EXTERN> -154.71320 -479.73640 0.00000 -272.08792 0.00000 AVER PRESS> 0.00000 -157.45985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1450.00000 0.39342 8.25202 8.50493 9.99424 FLUC PROP> 0.66673 0.09620 7.99890 0.41965 275.96223 FLUC INTERN> 6.39143 7.02817 0.00000 5.04629 4.06123 FLUC EXTERN> 7.99106 7.62053 0.00000 2.37521 0.00000 FLUC PRESS> 0.00000 183.97482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.75853781E-04 1.75853781E-04 E AT STEP 0 : -408.17282 -408.17282 CORR. COEFFICIENT : 0.52769705 0.52769705 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.16043 245.76133 -655.92176 297.64796 DYNA PROP> 20.74889 -409.22630 252.71440 0.93413 325.90883 DYNA INTERN> 82.94785 100.94611 0.00000 38.03702 30.87597 DYNA EXTERN> -159.36625 -473.98846 0.00000 -275.37399 0.00000 DYNA PRESS> 0.00000 -217.27256 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 -410.37112 240.85073 -651.22185 291.70061 DYNA PROP> 20.95366 -408.21855 247.75295 2.15257 318.31980 DYNA INTERN> 79.70824 108.54058 0.00000 33.46472 38.18691 DYNA EXTERN> -153.58270 -479.45824 0.00000 -278.08136 0.00000 DYNA PRESS> 0.00000 -212.21320 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 -411.00948 260.18487 -671.19436 315.11669 DYNA PROP> 19.87881 -408.17092 266.35071 2.83857 329.61107 DYNA INTERN> 69.97722 119.78131 0.00000 27.13019 28.90735 DYNA EXTERN> -163.17001 -479.76368 0.00000 -274.05674 0.00000 DYNA PRESS> 0.00000 -219.74071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.00948 260.18487 -671.19436 315.11669 DYNA PROP> 19.87881 -408.77022 266.35071 2.23926 329.61107 DYNA INTERN> 69.97722 119.78131 0.00000 27.13019 28.90735 DYNA EXTERN> -163.17001 -479.76368 0.00000 -274.05674 0.00000 DYNA PRESS> 0.00000 -219.74071 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 -410.90894 248.43551 -659.34446 300.88673 DYNA PROP> 20.23961 -408.27064 254.88727 2.63830 338.62483 DYNA INTERN> 76.71272 110.40434 0.00000 35.05858 28.33085 DYNA EXTERN> -145.79565 -491.29790 0.00000 -272.75739 0.00000 DYNA PRESS> 0.00000 -225.74989 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 -409.93493 241.99082 -651.92574 293.08139 DYNA PROP> 21.40528 -408.11105 248.97683 1.82388 575.26123 DYNA INTERN> 90.19898 108.95207 0.00000 32.18052 31.18807 DYNA EXTERN> -159.21324 -481.67053 0.00000 -273.56161 0.00000 DYNA PRESS> 0.00000 -383.50748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.93493 241.99082 -651.92574 293.08139 DYNA PROP> 21.40528 -406.98849 248.97683 2.94643 575.26123 DYNA INTERN> 90.19898 108.95207 0.00000 32.18052 31.18807 DYNA EXTERN> -159.21324 -481.67053 0.00000 -273.56161 0.00000 DYNA PRESS> 0.00000 -383.50748 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 -409.56311 230.41703 -639.98014 279.06407 DYNA PROP> 21.30486 -407.89464 237.41351 1.66847 450.15572 DYNA INTERN> 83.48698 115.80441 0.00000 28.84610 33.84779 DYNA EXTERN> -154.22158 -475.59892 0.00000 -272.14492 0.00000 DYNA PRESS> 0.00000 -300.10381 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 -410.36868 248.86010 -659.22878 301.40096 DYNA PROP> 19.96412 -407.79864 255.08325 2.57004 210.08926 DYNA INTERN> 76.62811 114.90040 0.00000 32.06121 33.90644 DYNA EXTERN> -160.80013 -484.73101 0.00000 -271.19378 0.00000 DYNA PRESS> 0.00000 -140.05951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.36868 248.86010 -659.22878 301.40096 DYNA PROP> 19.96412 -407.20921 255.08325 3.15947 210.08926 DYNA INTERN> 76.62811 114.90040 0.00000 32.06121 33.90644 DYNA EXTERN> -160.80013 -484.73101 0.00000 -271.19378 0.00000 DYNA PRESS> 0.00000 -140.05951 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 -409.66033 249.55569 -659.21602 302.24341 DYNA PROP> 21.19558 -407.91692 256.62748 1.74340 201.26822 DYNA INTERN> 82.92174 104.71423 0.00000 38.24405 26.00374 DYNA EXTERN> -156.21395 -482.95947 0.00000 -271.92636 0.00000 DYNA PRESS> 0.00000 -134.17881 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 -409.82879 236.12780 -645.95659 285.98054 DYNA PROP> 21.21886 -407.94760 243.08740 1.88119 473.67192 DYNA INTERN> 86.11258 98.15456 0.00000 37.84942 37.44640 DYNA EXTERN> -148.41551 -481.78180 0.00000 -275.32223 0.00000 DYNA PRESS> 0.00000 -315.78128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.82879 236.12780 -645.95659 285.98054 DYNA PROP> 21.21886 -408.50364 243.08740 1.32515 473.67192 DYNA INTERN> 86.11258 98.15456 0.00000 37.84942 37.44640 DYNA EXTERN> -148.41551 -481.78180 0.00000 -275.32223 0.00000 DYNA PRESS> 0.00000 -315.78128 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 -410.01570 244.90152 -654.91722 296.60662 DYNA PROP> 20.75537 -407.95268 251.52997 2.06302 -196.62713 DYNA INTERN> 76.88081 112.27394 0.00000 34.86575 37.44034 DYNA EXTERN> -154.03882 -490.37811 0.00000 -271.96113 0.00000 DYNA PRESS> 0.00000 131.08475 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 -410.21642 238.10350 -648.31992 288.37336 DYNA PROP> 20.36064 -408.04463 244.70390 2.17179 -181.72092 DYNA INTERN> 75.57809 116.49153 0.00000 27.86198 35.23083 DYNA EXTERN> -140.55105 -493.34787 0.00000 -269.58344 0.00000 DYNA PRESS> 0.00000 121.14728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.24743 243.28308 -653.53051 294.64648 AVER PROP> 20.68487 -408.03490 249.92093 2.21253 243.67995 AVER INTERN> 78.42790 108.76092 0.00000 34.43566 33.56197 AVER EXTERN> -152.39124 -483.19863 0.00000 -273.12709 0.00000 AVER PRESS> 0.00000 -162.45330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1452.00000 0.38409 8.26008 8.48458 10.00400 FLUC PROP> 0.59907 0.16054 8.05429 0.36970 239.77174 FLUC INTERN> 6.33168 6.90580 0.00000 4.23310 4.24767 FLUC EXTERN> 5.98093 6.06278 0.00000 2.50183 0.00000 FLUC PRESS> 0.00000 159.84782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.92633098E-04 3.92633098E-04 E AT STEP 0 : -408.23141 -408.23141 CORR. COEFFICIENT : 0.70599767 0.70599767 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21642 238.10350 -648.31992 288.37336 DYNA PROP> 20.36064 -410.06438 244.70390 0.15204 -181.72092 DYNA INTERN> 75.57809 116.49153 0.00000 27.86198 35.23083 DYNA EXTERN> -140.55105 -493.34787 0.00000 -269.58344 0.00000 DYNA PRESS> 0.00000 121.14728 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 -410.32399 241.46161 -651.78560 292.44046 DYNA PROP> 20.67764 -407.95598 247.97580 2.36801 807.02727 DYNA INTERN> 85.52004 109.37527 0.00000 27.89781 37.89764 DYNA EXTERN> -157.23313 -482.34757 0.00000 -272.89566 0.00000 DYNA PRESS> 0.00000 -538.01818 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 -410.29702 240.44137 -650.73840 291.20482 DYNA PROP> 20.72087 -407.97455 246.88180 2.32247 236.06463 DYNA INTERN> 76.46866 109.62406 0.00000 42.92570 29.04534 DYNA EXTERN> -153.26499 -483.14859 0.00000 -272.38859 0.00000 DYNA PRESS> 0.00000 -157.37642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29702 240.44137 -650.73840 291.20482 DYNA PROP> 20.72087 -409.41103 246.88180 0.88599 236.06463 DYNA INTERN> 76.46866 109.62406 0.00000 42.92570 29.04534 DYNA EXTERN> -153.26499 -483.14859 0.00000 -272.38859 0.00000 DYNA PRESS> 0.00000 -157.37642 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 -409.97324 242.79570 -652.76894 294.05621 DYNA PROP> 20.79218 -407.97150 249.41136 2.00174 674.57451 DYNA INTERN> 87.30200 106.22762 0.00000 33.04268 28.05511 DYNA EXTERN> -157.25647 -476.68806 0.00000 -273.45182 0.00000 DYNA PRESS> 0.00000 -449.71634 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 -410.27344 260.90058 -671.17402 315.98350 DYNA PROP> 20.45484 -407.87147 267.36636 2.40197 69.33779 DYNA INTERN> 73.38233 106.64955 0.00000 35.59571 25.86110 DYNA EXTERN> -152.73313 -490.35041 0.00000 -269.57918 0.00000 DYNA PRESS> 0.00000 -46.22519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.27344 260.90058 -671.17402 315.98350 DYNA PROP> 20.45484 -407.97348 267.36636 2.29997 69.33779 DYNA INTERN> 73.38233 106.64955 0.00000 35.59571 25.86110 DYNA EXTERN> -152.73313 -490.35041 0.00000 -269.57918 0.00000 DYNA PRESS> 0.00000 -46.22519 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 -410.71857 252.42603 -663.14459 305.71975 DYNA PROP> 20.42518 -408.03310 258.87116 2.68547 361.88241 DYNA INTERN> 74.93899 97.75892 0.00000 36.34996 37.08025 DYNA EXTERN> -153.63983 -483.98029 0.00000 -271.65259 0.00000 DYNA PRESS> 0.00000 -241.25494 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 -409.98853 242.77133 -652.75986 294.02669 DYNA PROP> 22.39264 -408.16125 250.23348 1.82728 901.03236 DYNA INTERN> 93.26850 100.13955 0.00000 34.77603 34.44263 DYNA EXTERN> -151.21191 -489.00367 0.00000 -275.17098 0.00000 DYNA PRESS> 0.00000 -600.68824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98853 242.77133 -652.75986 294.02669 DYNA PROP> 22.39264 -407.18139 250.23348 2.80714 901.03236 DYNA INTERN> 93.26850 100.13955 0.00000 34.77603 34.44263 DYNA EXTERN> -151.21191 -489.00367 0.00000 -275.17098 0.00000 DYNA PRESS> 0.00000 -600.68824 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 -411.05754 250.79713 -661.85467 303.74695 DYNA PROP> 20.07212 -407.99621 257.09798 3.06133 177.88631 DYNA INTERN> 74.93786 98.80451 0.00000 41.59153 27.60506 DYNA EXTERN> -152.79946 -479.08155 0.00000 -272.91262 0.00000 DYNA PRESS> 0.00000 -118.59088 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 -410.74142 254.07367 -664.81509 307.71525 DYNA PROP> 20.55152 -408.03603 260.64274 2.70539 239.96208 DYNA INTERN> 78.91721 111.08439 0.00000 32.08254 31.91932 DYNA EXTERN> -158.63068 -488.59033 0.00000 -271.59754 0.00000 DYNA PRESS> 0.00000 -159.97472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.74142 254.07367 -664.81509 307.71525 DYNA PROP> 20.55152 -410.66835 260.64274 0.07307 239.96208 DYNA INTERN> 78.91721 111.08439 0.00000 32.08254 31.91932 DYNA EXTERN> -158.63068 -488.59033 0.00000 -271.59754 0.00000 DYNA PRESS> 0.00000 -159.97472 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 -410.71131 234.06988 -644.78119 283.48814 DYNA PROP> 21.05253 -408.07261 240.76620 2.63870 -23.09401 DYNA INTERN> 81.47097 110.25320 0.00000 35.15968 33.50370 DYNA EXTERN> -154.53886 -476.02535 0.00000 -274.60453 0.00000 DYNA PRESS> 0.00000 15.39600 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 -409.91976 232.87737 -642.79713 282.04386 DYNA PROP> 22.34312 -408.17652 240.38754 1.74324 768.82570 DYNA INTERN> 95.14330 102.44218 0.00000 34.57634 33.54616 DYNA EXTERN> -166.59116 -468.02033 0.00000 -273.89363 0.00000 DYNA PRESS> 0.00000 -512.55047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.28269 244.33094 -654.61363 295.91557 AVER PROP> 21.03670 -408.02351 251.10838 2.25918 252.58066 AVER INTERN> 79.98430 106.71496 0.00000 35.43085 33.36976 AVER EXTERN> -153.88800 -483.87372 0.00000 -272.35178 0.00000 AVER PRESS> 0.00000 -168.38710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1454.00000 0.38214 8.19291 8.40575 9.92265 FLUC PROP> 0.69270 0.09015 7.96606 0.39579 272.86534 FLUC INTERN> 6.74188 6.73136 0.00000 4.40376 3.83107 FLUC EXTERN> 6.38037 5.76974 0.00000 1.44838 0.00000 FLUC PRESS> 0.00000 181.91022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.23412903E-04 -2.23412903E-04 E AT STEP 0 : -407.91169 -407.91169 CORR. COEFFICIENT : -0.71541895 -0.71541895 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.91976 232.87737 -642.79713 282.04386 DYNA PROP> 22.34312 -408.16310 240.38754 1.75665 768.82570 DYNA INTERN> 95.14330 102.44218 0.00000 34.57634 33.54616 DYNA EXTERN> -166.59116 -468.02033 0.00000 -273.89363 0.00000 DYNA PRESS> 0.00000 -512.55047 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 -410.12795 234.93248 -645.06043 284.53286 DYNA PROP> 21.62885 -407.98159 242.03986 2.14636 151.60076 DYNA INTERN> 90.34769 109.74668 0.00000 34.74161 26.26017 DYNA EXTERN> -153.99793 -479.79333 0.00000 -272.36533 0.00000 DYNA PRESS> 0.00000 -101.06718 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 -409.68107 236.85011 -646.53119 286.85535 DYNA PROP> 21.89090 -407.90824 244.31474 1.77284 80.19590 DYNA INTERN> 76.88899 112.20768 0.00000 35.75484 37.82400 DYNA EXTERN> -162.06785 -473.77837 0.00000 -273.36048 0.00000 DYNA PRESS> 0.00000 -53.46393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.68107 236.85011 -646.53119 286.85535 DYNA PROP> 21.89090 -406.70758 244.31474 2.97349 80.19590 DYNA INTERN> 76.88899 112.20768 0.00000 35.75484 37.82400 DYNA EXTERN> -162.06785 -473.77837 0.00000 -273.36048 0.00000 DYNA PRESS> 0.00000 -53.46393 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 -410.13619 244.23080 -654.36699 295.79429 DYNA PROP> 21.46736 -408.00623 251.28038 2.12996 318.19231 DYNA INTERN> 80.61625 108.19863 0.00000 34.43550 38.23774 DYNA EXTERN> -161.13704 -479.05567 0.00000 -275.66239 0.00000 DYNA PRESS> 0.00000 -212.12820 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 -410.36359 252.64719 -663.01078 305.98760 DYNA PROP> 21.08847 -407.99287 259.47645 2.37072 673.24739 DYNA INTERN> 79.03764 108.31725 0.00000 25.91071 32.48547 DYNA EXTERN> -158.37213 -477.85579 0.00000 -272.53393 0.00000 DYNA PRESS> 0.00000 -448.83160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.36359 252.64719 -663.01078 305.98760 DYNA PROP> 21.08847 -406.75256 259.47645 3.61103 673.24739 DYNA INTERN> 79.03764 108.31725 0.00000 25.91071 32.48547 DYNA EXTERN> -158.37213 -477.85579 0.00000 -272.53393 0.00000 DYNA PRESS> 0.00000 -448.83160 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 -410.18231 235.17139 -645.35371 284.82221 DYNA PROP> 21.26068 -407.94282 242.17384 2.23950 361.49082 DYNA INTERN> 78.86156 111.30528 0.00000 36.51085 38.73504 DYNA EXTERN> -158.89709 -479.18785 0.00000 -272.68150 0.00000 DYNA PRESS> 0.00000 -240.99388 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 -410.22622 243.84300 -654.06921 295.32462 DYNA PROP> 21.51913 -407.96893 250.81184 2.25729 15.06005 DYNA INTERN> 83.29612 99.42507 0.00000 33.85860 29.39412 DYNA EXTERN> -155.26441 -473.86554 0.00000 -270.91317 0.00000 DYNA PRESS> 0.00000 -10.04004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22622 243.84300 -654.06921 295.32462 DYNA PROP> 21.51913 -408.86670 250.81184 1.35952 15.06005 DYNA INTERN> 83.29612 99.42507 0.00000 33.85860 29.39412 DYNA EXTERN> -155.26441 -473.86554 0.00000 -270.91317 0.00000 DYNA PRESS> 0.00000 -10.04004 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 -410.83924 245.82879 -656.66803 297.72966 DYNA PROP> 19.88644 -407.75144 252.02417 3.08780 -137.70162 DYNA INTERN> 71.53599 113.96062 0.00000 31.06735 41.65605 DYNA EXTERN> -170.83129 -474.71459 0.00000 -269.34216 0.00000 DYNA PRESS> 0.00000 91.80108 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 -410.21066 247.11893 -657.32959 299.29218 DYNA PROP> 21.70704 -408.00264 254.16020 2.20802 742.16978 DYNA INTERN> 94.30135 94.09051 0.00000 33.40143 32.61677 DYNA EXTERN> -162.69852 -478.28444 0.00000 -270.75669 0.00000 DYNA PRESS> 0.00000 -494.77985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.21066 247.11893 -657.32959 299.29218 DYNA PROP> 21.70704 -407.95385 254.16020 2.25681 742.16978 DYNA INTERN> 94.30135 94.09051 0.00000 33.40143 32.61677 DYNA EXTERN> -162.69852 -478.28444 0.00000 -270.75669 0.00000 DYNA PRESS> 0.00000 -494.77985 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 -410.45270 237.85660 -648.30929 288.07433 DYNA PROP> 20.92015 -408.02384 244.64161 2.42886 -299.15914 DYNA INTERN> 68.87252 99.95152 0.00000 38.90692 38.39904 DYNA EXTERN> -154.53499 -468.92605 0.00000 -270.97826 0.00000 DYNA PRESS> 0.00000 199.43943 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 -410.32772 254.75038 -665.07810 308.53483 DYNA PROP> 21.43150 -408.17652 261.76449 2.15120 732.59967 DYNA INTERN> 78.56307 102.82084 0.00000 41.94505 30.53246 DYNA EXTERN> -164.85431 -480.52947 0.00000 -273.55575 0.00000 DYNA PRESS> 0.00000 -488.39978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.27254 243.12427 -653.39681 294.45415 AVER PROP> 21.24658 -407.96113 250.05801 2.31141 240.07551 AVER INTERN> 81.35160 104.61058 0.00000 35.12146 33.78354 AVER EXTERN> -155.01962 -481.59422 0.00000 -271.65015 0.00000 AVER PRESS> 0.00000 -160.05034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1456.00000 0.41577 8.48675 8.75009 10.27853 FLUC PROP> 0.67900 0.09123 8.22318 0.44630 257.92496 FLUC INTERN> 6.30703 7.03689 0.00000 3.96947 3.94055 FLUC EXTERN> 6.61018 6.38642 0.00000 1.91966 0.00000 FLUC PRESS> 0.00000 171.94997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63783428E-05 1.63783428E-05 E AT STEP 0 : -407.96933 -407.96933 CORR. COEFFICIENT : 5.18241735E-02 5.18241735E-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> 728000 1456.00000 -410.32772 254.75038 -665.07810 308.53483 DYNA PROP> 21.43150 -409.15132 261.76449 1.17640 732.59967 DYNA INTERN> 78.56307 102.82084 0.00000 41.94505 30.53246 DYNA EXTERN> -164.85431 -480.52947 0.00000 -273.55575 0.00000 DYNA PRESS> 0.00000 -488.39978 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 -409.66851 235.08250 -644.75101 284.71455 DYNA PROP> 22.50726 -408.07212 242.64349 1.59638 211.78515 DYNA INTERN> 91.03246 104.12846 0.00000 33.38912 31.64088 DYNA EXTERN> -163.23832 -465.89235 0.00000 -275.81125 0.00000 DYNA PRESS> 0.00000 -141.19010 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 -410.55323 246.90732 -657.46055 299.03590 DYNA PROP> 21.11127 -408.08964 253.42615 2.46359 -49.75465 DYNA INTERN> 80.86362 108.40325 0.00000 33.96582 31.05297 DYNA EXTERN> -155.69341 -484.17899 0.00000 -271.87382 0.00000 DYNA PRESS> 0.00000 33.16977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.55323 246.90732 -657.46055 299.03590 DYNA PROP> 21.11127 -409.07627 253.42615 1.47696 -49.75465 DYNA INTERN> 80.86362 108.40325 0.00000 33.96582 31.05297 DYNA EXTERN> -155.69341 -484.17899 0.00000 -271.87382 0.00000 DYNA PRESS> 0.00000 33.16977 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 -410.73790 250.65798 -661.39588 303.57842 DYNA PROP> 20.62459 -408.05410 257.30351 2.68380 267.94259 DYNA INTERN> 70.99515 121.81901 0.00000 39.72600 26.48556 DYNA EXTERN> -158.11211 -487.97199 0.00000 -274.33750 0.00000 DYNA PRESS> 0.00000 -178.62839 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 -410.37121 238.19498 -648.56619 288.48415 DYNA PROP> 21.07713 -408.10574 245.10733 2.26547 527.03415 DYNA INTERN> 81.45937 104.88398 0.00000 34.56142 36.59174 DYNA EXTERN> -146.36111 -485.76971 0.00000 -273.93187 0.00000 DYNA PRESS> 0.00000 -351.35610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37121 238.19498 -648.56619 288.48415 DYNA PROP> 21.07713 -410.49020 245.10733 -0.11899 527.03415 DYNA INTERN> 81.45937 104.88398 0.00000 34.56142 36.59174 DYNA EXTERN> -146.36111 -485.76971 0.00000 -273.93187 0.00000 DYNA PRESS> 0.00000 -351.35610 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 -411.11199 255.60534 -666.71734 309.57030 DYNA PROP> 19.89865 -407.96248 261.69883 3.14952 511.70019 DYNA INTERN> 71.81663 101.59208 0.00000 39.02117 27.36305 DYNA EXTERN> -164.26408 -464.03871 0.00000 -278.20748 0.00000 DYNA PRESS> 0.00000 -341.13346 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 -410.12120 255.03426 -665.15546 308.87865 DYNA PROP> 21.46732 -407.96234 262.11314 2.15886 165.00802 DYNA INTERN> 79.61162 97.34543 0.00000 30.93454 32.82430 DYNA EXTERN> -163.71508 -466.51527 0.00000 -275.64101 0.00000 DYNA PRESS> 0.00000 -110.00535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.12120 255.03426 -665.15546 308.87865 DYNA PROP> 21.46732 -408.77645 262.11314 1.34475 165.00802 DYNA INTERN> 79.61162 97.34543 0.00000 30.93454 32.82430 DYNA EXTERN> -163.71508 -466.51527 0.00000 -275.64101 0.00000 DYNA PRESS> 0.00000 -110.00535 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 -410.04388 248.73772 -658.78160 301.25274 DYNA PROP> 21.09109 -407.84987 255.50322 2.19401 513.30498 DYNA INTERN> 88.14724 94.90404 0.00000 30.11398 32.40781 DYNA EXTERN> -151.21723 -478.17508 0.00000 -274.96236 0.00000 DYNA PRESS> 0.00000 -342.20332 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 -409.48692 229.18407 -638.67098 277.57080 DYNA PROP> 21.39009 -407.88303 236.54013 1.60388 -65.94478 DYNA INTERN> 80.80698 101.80272 0.00000 30.91836 40.09919 DYNA EXTERN> -150.41325 -468.59072 0.00000 -273.29427 0.00000 DYNA PRESS> 0.00000 43.96319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.48692 229.18407 -638.67098 277.57080 DYNA PROP> 21.39009 -405.61122 236.54013 3.87570 -65.94478 DYNA INTERN> 80.80698 101.80272 0.00000 30.91836 40.09919 DYNA EXTERN> -150.41325 -468.59072 0.00000 -273.29427 0.00000 DYNA PRESS> 0.00000 43.96319 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 -410.82093 251.07267 -661.89360 304.08067 DYNA PROP> 19.68422 -407.91606 257.26810 2.90486 -154.84690 DYNA INTERN> 70.20831 104.51356 0.00000 26.74440 35.32316 DYNA EXTERN> -144.50084 -478.86493 0.00000 -275.31726 0.00000 DYNA PRESS> 0.00000 103.23127 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 -410.22880 229.29312 -639.52192 277.70288 DYNA PROP> 21.01138 -408.08373 236.06186 2.14507 281.73240 DYNA INTERN> 78.18274 106.90682 0.00000 34.76839 37.22392 DYNA EXTERN> -142.22046 -475.24357 0.00000 -279.13977 0.00000 DYNA PRESS> 0.00000 -187.82160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.28453 242.98087 -653.26540 294.28047 AVER PROP> 21.00271 -408.00895 249.80903 2.27558 264.16453 AVER INTERN> 79.39652 104.36040 0.00000 34.46101 33.40218 AVER EXTERN> -155.21606 -474.42833 0.00000 -275.24112 0.00000 AVER PRESS> 0.00000 -176.10968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1458.00000 0.43852 8.47456 8.74649 10.26376 FLUC PROP> 0.71051 0.12687 8.22046 0.45779 215.43782 FLUC INTERN> 6.30613 6.98316 0.00000 4.88125 3.71365 FLUC EXTERN> 7.86162 7.62831 0.00000 2.23115 0.00000 FLUC PRESS> 0.00000 143.62521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.26843814E-04 2.26843814E-04 E AT STEP 0 : -408.12249 -408.12249 CORR. COEFFICIENT : 0.51614395 0.51614395 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.22880 229.29312 -639.52192 277.70288 DYNA PROP> 21.01138 -410.70406 236.06186 -0.47526 281.73240 DYNA INTERN> 78.18274 106.90682 0.00000 34.76839 37.22392 DYNA EXTERN> -142.22046 -475.24357 0.00000 -279.13977 0.00000 DYNA PRESS> 0.00000 -187.82160 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 -410.09435 236.26475 -646.35910 286.14641 DYNA PROP> 21.10536 -408.06858 243.17296 2.02577 82.85146 DYNA INTERN> 74.77013 112.73752 0.00000 29.61050 39.76940 DYNA EXTERN> -154.27557 -470.42698 0.00000 -278.54410 0.00000 DYNA PRESS> 0.00000 -55.23430 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 -410.42419 245.67841 -656.10260 297.54754 DYNA PROP> 20.47785 -407.90089 252.16583 2.52330 135.95489 DYNA INTERN> 77.97101 105.12767 0.00000 28.28353 40.18437 DYNA EXTERN> -159.27017 -475.39977 0.00000 -272.99924 0.00000 DYNA PRESS> 0.00000 -90.63659 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.42419 245.67841 -656.10260 297.54754 DYNA PROP> 20.47785 -407.47962 252.16583 2.94457 135.95489 DYNA INTERN> 77.97101 105.12767 0.00000 28.28353 40.18437 DYNA EXTERN> -159.27017 -475.39977 0.00000 -272.99924 0.00000 DYNA PRESS> 0.00000 -90.63659 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 -410.16565 239.19731 -649.36296 289.69810 DYNA PROP> 20.75753 -407.95025 245.80044 2.21540 -40.82934 DYNA INTERN> 84.05529 96.75653 0.00000 31.31544 31.91899 DYNA EXTERN> -147.56995 -469.26151 0.00000 -276.57776 0.00000 DYNA PRESS> 0.00000 27.21956 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 -409.82795 249.74747 -659.57542 302.47568 DYNA PROP> 21.40619 -407.89178 256.74657 1.93617 182.29996 DYNA INTERN> 80.49742 104.51674 0.00000 29.47296 34.46451 DYNA EXTERN> -147.06009 -486.99490 0.00000 -274.47206 0.00000 DYNA PRESS> 0.00000 -121.53330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.82795 249.74747 -659.57542 302.47568 DYNA PROP> 21.40619 -409.18692 256.74657 0.64103 182.29996 DYNA INTERN> 80.49742 104.51674 0.00000 29.47296 34.46451 DYNA EXTERN> -147.06009 -486.99490 0.00000 -274.47206 0.00000 DYNA PRESS> 0.00000 -121.53330 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 -409.45155 232.80403 -642.25558 281.95503 DYNA PROP> 21.82289 -407.79803 240.22443 1.65352 497.08038 DYNA INTERN> 87.63083 115.10345 0.00000 29.31478 39.10747 DYNA EXTERN> -144.87991 -497.48634 0.00000 -271.04585 0.00000 DYNA PRESS> 0.00000 -331.38692 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 -409.65263 233.74639 -643.39902 283.09636 DYNA PROP> 21.91195 -407.77664 241.03444 1.87599 349.73225 DYNA INTERN> 91.33729 105.08306 0.00000 34.42046 37.44855 DYNA EXTERN> -156.54145 -483.29394 0.00000 -271.85298 0.00000 DYNA PRESS> 0.00000 -233.15483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.65263 233.74639 -643.39902 283.09636 DYNA PROP> 21.91195 -408.24591 241.03444 1.40672 349.73225 DYNA INTERN> 91.33729 105.08306 0.00000 34.42046 37.44855 DYNA EXTERN> -156.54145 -483.29394 0.00000 -271.85298 0.00000 DYNA PRESS> 0.00000 -233.15483 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 -410.45575 256.98257 -667.43833 311.23830 DYNA PROP> 20.85294 -407.71943 263.54557 2.73633 293.16750 DYNA INTERN> 78.07612 97.69008 0.00000 38.96913 41.23775 DYNA EXTERN> -159.98760 -492.46640 0.00000 -270.95741 0.00000 DYNA PRESS> 0.00000 -195.44500 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 -410.67166 254.82113 -665.49280 308.62052 DYNA PROP> 20.68665 -407.91150 261.49553 2.76016 575.21063 DYNA INTERN> 75.50706 105.67286 0.00000 34.80191 32.90326 DYNA EXTERN> -161.33955 -478.37095 0.00000 -274.66737 0.00000 DYNA PRESS> 0.00000 -383.47376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.67166 254.82113 -665.49280 308.62052 DYNA PROP> 20.68665 -408.06608 261.49553 2.60558 575.21063 DYNA INTERN> 75.50706 105.67286 0.00000 34.80191 32.90326 DYNA EXTERN> -161.33955 -478.37095 0.00000 -274.66737 0.00000 DYNA PRESS> 0.00000 -383.47376 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 -410.84007 250.17864 -661.01871 302.99788 DYNA PROP> 20.61298 -407.80567 256.60798 3.03440 -17.84958 DYNA INTERN> 78.88133 104.80740 0.00000 29.29220 34.04345 DYNA EXTERN> -148.33866 -488.95065 0.00000 -270.75379 0.00000 DYNA PRESS> 0.00000 11.89972 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 -410.35688 247.99942 -658.35630 300.35857 DYNA PROP> 21.31091 -407.92119 254.87915 2.43569 129.28261 DYNA INTERN> 84.96648 101.67834 0.00000 27.61147 36.98818 DYNA EXTERN> -148.46809 -490.15582 0.00000 -270.97686 0.00000 DYNA PRESS> 0.00000 -86.18841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.19054 244.78111 -654.97165 296.46079 AVER PROP> 21.11877 -407.90607 251.63258 2.28447 242.41550 AVER INTERN> 81.39150 104.81396 0.00000 33.90165 34.07320 AVER EXTERN> -153.37215 -481.64798 0.00000 -274.13183 0.00000 AVER PRESS> 0.00000 -161.61033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1460.00000 0.33738 8.29441 8.45788 10.04557 FLUC PROP> 0.61922 0.11761 8.14714 0.35083 231.30124 FLUC INTERN> 6.18870 6.61819 0.00000 3.98358 4.00485 FLUC EXTERN> 7.01299 9.38571 0.00000 2.94939 0.00000 FLUC PRESS> 0.00000 154.20083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53980579E-04 1.53980579E-04 E AT STEP 0 : -407.98314 -407.98314 CORR. COEFFICIENT : 0.37795935 0.37795935 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.35688 247.99942 -658.35630 300.35857 DYNA PROP> 21.31091 -408.86853 254.87915 1.48835 129.28261 DYNA INTERN> 84.96648 101.67834 0.00000 27.61147 36.98818 DYNA EXTERN> -148.46809 -490.15582 0.00000 -270.97686 0.00000 DYNA PRESS> 0.00000 -86.18841 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 -410.58373 238.47561 -649.05935 288.82404 DYNA PROP> 21.04423 -407.96399 245.33443 2.61975 -261.84268 DYNA INTERN> 74.75861 111.99755 0.00000 32.71083 35.33993 DYNA EXTERN> -149.18403 -480.94305 0.00000 -273.73919 0.00000 DYNA PRESS> 0.00000 174.56179 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 -410.27479 242.84647 -653.12126 294.11769 DYNA PROP> 22.18006 -408.07167 249.97930 2.20312 577.91496 DYNA INTERN> 96.94873 106.70764 0.00000 32.45257 25.64228 DYNA EXTERN> -166.87622 -471.64763 0.00000 -276.34863 0.00000 DYNA PRESS> 0.00000 -385.27664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.27479 242.84647 -653.12126 294.11769 DYNA PROP> 22.18006 -407.01886 249.97930 3.25593 577.91496 DYNA INTERN> 96.94873 106.70764 0.00000 32.45257 25.64228 DYNA EXTERN> -166.87622 -471.64763 0.00000 -276.34863 0.00000 DYNA PRESS> 0.00000 -385.27664 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 -410.55550 241.00263 -651.55813 291.88457 DYNA PROP> 21.16701 -408.06610 247.75196 2.48940 260.44677 DYNA INTERN> 83.87299 97.00120 0.00000 31.99031 25.60148 DYNA EXTERN> -142.93665 -471.38852 0.00000 -275.69894 0.00000 DYNA PRESS> 0.00000 -173.63118 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 -410.45011 242.02247 -652.47259 293.11973 DYNA PROP> 21.45176 -408.13338 248.93456 2.31673 177.78465 DYNA INTERN> 83.65792 98.23142 0.00000 32.69773 39.72756 DYNA EXTERN> -145.98327 -480.91550 0.00000 -279.88844 0.00000 DYNA PRESS> 0.00000 -118.52310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45011 242.02247 -652.47259 293.11973 DYNA PROP> 21.45176 -408.52315 248.93456 1.92696 177.78465 DYNA INTERN> 83.65792 98.23142 0.00000 32.69773 39.72756 DYNA EXTERN> -145.98327 -480.91550 0.00000 -279.88844 0.00000 DYNA PRESS> 0.00000 -118.52310 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 -410.51625 238.13599 -648.65224 288.41271 DYNA PROP> 21.43576 -408.15677 245.00144 2.35948 33.84372 DYNA INTERN> 90.10359 98.15072 0.00000 33.30115 34.37737 DYNA EXTERN> -150.53914 -476.91251 0.00000 -277.13343 0.00000 DYNA PRESS> 0.00000 -22.56248 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 -410.34784 230.10139 -640.44924 278.68180 DYNA PROP> 21.88456 -408.34476 237.24910 2.00308 273.07460 DYNA INTERN> 85.18969 120.73461 0.00000 33.67742 35.36221 DYNA EXTERN> -154.14324 -482.14159 0.00000 -279.12834 0.00000 DYNA PRESS> 0.00000 -182.04974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04085 OLD TEMPERATURE - 278.6818 NEW TEMPERATURE - 301.9168 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2727840 VELOCITY : -3.59330433E-14 -4.61015069E-14 2.22899230E-02 ANGULAR MOMENTUM : 412.75491 -770.08735 -4.05560191E-10 KINETIC ENERGY : 0.87373543 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.69201 247.75723 -640.44924 300.06525 DYNA PROP> 21.88456 -390.30664 254.90887 2.38536 275.11291 DYNA INTERN> 85.18969 120.73461 0.00000 33.67742 35.36221 DYNA EXTERN> -154.14324 -482.14159 0.00000 -279.12834 0.00000 DYNA PRESS> 0.00000 -183.40861 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 -392.03064 246.52655 -638.55719 298.57473 DYNA PROP> 22.50153 -390.07859 254.02986 1.95205 509.12925 DYNA INTERN> 90.96828 101.05198 0.00000 34.44550 39.51110 DYNA EXTERN> -154.29361 -478.31725 0.00000 -271.92320 0.00000 DYNA PRESS> 0.00000 -339.41950 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 -392.97847 274.39663 -667.37510 332.32891 DYNA PROP> 20.91480 -389.89287 281.14070 3.08560 -109.83984 DYNA INTERN> 82.57321 98.01232 0.00000 32.44666 29.67358 DYNA EXTERN> -152.90335 -487.59666 0.00000 -269.58086 0.00000 DYNA PRESS> 0.00000 73.22656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98153 OLD TEMPERATURE - 332.3289 NEW TEMPERATURE - 320.1672 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2741803 VELOCITY : -1.08793580E-14 3.49863204E-15 -5.06137472E-04 ANGULAR MOMENTUM : -12.742015 -25.875251 1.47323660E-10 KINETIC ENERGY : 4.50505183E-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> 730800 1461.60000 -403.02128 264.35382 -667.37510 320.16581 DYNA PROP> 20.91480 -400.76884 271.09475 2.25244 -111.00759 DYNA INTERN> 82.57321 98.01232 0.00000 32.44666 29.67358 DYNA EXTERN> -152.90335 -487.59666 0.00000 -269.58086 0.00000 DYNA PRESS> 0.00000 74.00506 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 -402.39794 245.06983 -647.46776 296.81046 DYNA PROP> 22.17677 -399.98510 252.49373 2.41283 265.43400 DYNA INTERN> 86.10703 104.42156 0.00000 26.59952 47.00119 DYNA EXTERN> -155.49809 -487.21492 0.00000 -268.88405 0.00000 DYNA PRESS> 0.00000 -176.95600 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 -403.00625 250.70083 -653.70707 303.63031 DYNA PROP> 21.20135 -400.11459 257.73123 2.89166 -48.15841 DYNA INTERN> 71.42638 102.95786 0.00000 37.52105 40.51586 DYNA EXTERN> -151.88151 -480.29291 0.00000 -273.95381 0.00000 DYNA PRESS> 0.00000 32.10561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.24673 245.61664 -650.86337 297.47272 AVER PROP> 21.52437 -402.89543 252.67178 2.35130 261.89734 AVER INTERN> 84.08078 105.91130 0.00000 32.56015 34.17415 AVER EXTERN> -152.68694 -479.75834 0.00000 -275.14448 0.00000 AVER PRESS> 0.00000 -174.59823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1462.00000 7.08070 10.10712 9.43035 12.24099 FLUC PROP> 0.64613 7.11029 10.01517 0.40061 251.16694 FLUC INTERN> 6.57600 6.43564 0.00000 3.36198 4.12415 FLUC EXTERN> 6.64528 7.17724 0.00000 3.80426 0.00000 FLUC PRESS> 0.00000 167.44462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62300621E-02 1.62300621E-02 E AT STEP 0 : -411.01858 -411.01858 CORR. COEFFICIENT : 0.65893452 0.65893452 VELOCITIES HAVE BEEN SCALED - 0.98459 OLD TEMPERATURE - 303.6303 NEW TEMPERATURE - 294.3436 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.2815249 VELOCITY : 9.81085415E-15 8.07056596E-15 -1.55462262E-03 ANGULAR MOMENTUM : -44.712000 -26.329974 6.76332192E-11 KINETIC ENERGY : 4.25023334E-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> 731000 1462.00000 -410.68157 243.02550 -653.70707 294.33453 DYNA PROP> 21.20135 -408.33999 250.05115 2.34158 -49.24322 DYNA INTERN> 71.42638 102.95786 0.00000 37.52105 40.51586 DYNA EXTERN> -151.88151 -480.29291 0.00000 -273.95381 0.00000 DYNA PRESS> 0.00000 32.82881 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 -410.48385 228.16046 -638.64430 276.33108 DYNA PROP> 21.17964 -407.94454 235.30810 2.53931 727.80276 DYNA INTERN> 84.62704 105.75242 0.00000 40.29112 43.04629 DYNA EXTERN> -154.33215 -481.66853 0.00000 -276.36050 0.00000 DYNA PRESS> 0.00000 -485.20184 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 -410.44360 236.88690 -647.33050 286.89990 DYNA PROP> 21.66021 -407.85907 243.93001 2.58454 591.98520 DYNA INTERN> 86.45712 102.28717 0.00000 35.85105 30.30734 DYNA EXTERN> -158.10961 -472.58636 0.00000 -271.53722 0.00000 DYNA PRESS> 0.00000 -394.65680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.44360 236.88690 -647.33050 286.89990 DYNA PROP> 21.66021 -408.70027 243.93001 1.74333 591.98520 DYNA INTERN> 86.45712 102.28717 0.00000 35.85105 30.30734 DYNA EXTERN> -158.10961 -472.58636 0.00000 -271.53722 0.00000 DYNA PRESS> 0.00000 -394.65680 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 -410.24975 246.73893 -656.98868 298.83196 DYNA PROP> 21.91059 -407.82905 254.01643 2.42070 -173.97626 DYNA INTERN> 78.31809 103.64673 0.00000 32.05714 35.14042 DYNA EXTERN> -148.32130 -487.24066 0.00000 -270.58911 0.00000 DYNA PRESS> 0.00000 115.98418 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 -410.01989 234.97516 -644.99505 284.58455 DYNA PROP> 22.15121 -407.92472 242.63744 2.09518 115.14517 DYNA INTERN> 88.73587 99.56044 0.00000 43.20133 35.61228 DYNA EXTERN> -154.76224 -484.40129 0.00000 -272.94145 0.00000 DYNA PRESS> 0.00000 -76.76345 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> 731400 1462.80000 -410.01989 234.97516 -644.99505 284.58455 DYNA PROP> 22.15121 -407.85388 242.63744 2.16601 115.14517 DYNA INTERN> 88.73587 99.56044 0.00000 43.20133 35.61228 DYNA EXTERN> -154.76224 -484.40129 0.00000 -272.94145 0.00000 DYNA PRESS> 0.00000 -76.76345 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 -411.12632 259.86362 -670.98994 314.72761 DYNA PROP> 20.56199 -407.95390 266.56133 3.17242 360.37943 DYNA INTERN> 78.94824 95.50565 0.00000 38.81297 28.39961 DYNA EXTERN> -145.71558 -498.47627 0.00000 -268.46454 0.00000 DYNA PRESS> 0.00000 -240.25296 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 -410.49231 243.76725 -654.25956 295.23288 DYNA PROP> 21.68986 -408.03255 250.93659 2.45976 509.75276 DYNA INTERN> 86.11332 105.30580 0.00000 38.63180 28.20506 DYNA EXTERN> -154.68804 -485.68964 0.00000 -272.13786 0.00000 DYNA PRESS> 0.00000 -339.83517 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> 731600 1463.20000 -410.49231 243.76725 -654.25956 295.23288 DYNA PROP> 21.68986 -409.27073 250.93659 1.22159 509.75276 DYNA INTERN> 86.11332 105.30580 0.00000 38.63180 28.20506 DYNA EXTERN> -154.68804 -485.68964 0.00000 -272.13786 0.00000 DYNA PRESS> 0.00000 -339.83517 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 -410.20814 244.81153 -655.01967 296.49764 DYNA PROP> 21.68531 -407.98452 252.19078 2.22361 150.66916 DYNA INTERN> 80.40025 110.26921 0.00000 34.77866 36.26043 DYNA EXTERN> -151.94251 -493.86373 0.00000 -270.92197 0.00000 DYNA PRESS> 0.00000 -100.44610 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 -409.77998 241.24036 -651.02035 292.17250 DYNA PROP> 22.03394 -407.77617 248.49727 2.00381 -57.30409 DYNA INTERN> 79.57483 99.05863 0.00000 34.40358 36.87646 DYNA EXTERN> -153.06973 -480.27755 0.00000 -267.58656 0.00000 DYNA PRESS> 0.00000 38.20273 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> 731800 1463.60000 -409.77998 241.24036 -651.02035 292.17250 DYNA PROP> 22.03394 -409.78356 248.49727 -0.00358 -57.30409 DYNA INTERN> 79.57483 99.05863 0.00000 34.40358 36.87646 DYNA EXTERN> -153.06973 -480.27755 0.00000 -267.58656 0.00000 DYNA PRESS> 0.00000 38.20273 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 -409.52564 223.73690 -633.26254 270.97359 DYNA PROP> 21.91398 -407.91460 231.58939 1.61104 540.25390 DYNA INTERN> 87.03482 120.78256 0.00000 32.55852 32.25680 DYNA EXTERN> -157.85997 -473.93685 0.00000 -274.09842 0.00000 DYNA PRESS> 0.00000 -360.16927 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 -409.90074 234.10293 -644.00367 283.52817 DYNA PROP> 21.32343 -407.89803 241.45314 2.00271 615.62043 DYNA INTERN> 86.50800 106.06794 0.00000 39.95568 27.85134 DYNA EXTERN> -161.47511 -469.53455 0.00000 -273.37697 0.00000 DYNA PRESS> 0.00000 -410.41362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.31602 241.78971 -652.10573 292.83783 AVER PROP> 21.53489 -407.91275 248.99912 2.40327 249.53828 AVER INTERN> 82.11844 105.80446 0.00000 37.35388 33.91568 AVER EXTERN> -155.45831 -483.89522 0.00000 -271.94467 0.00000 AVER PRESS> 0.00000 -166.35885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1464.00000 0.43625 8.70841 8.98174 10.54699 FLUC PROP> 0.70391 0.11286 8.46567 0.45972 232.84720 FLUC INTERN> 6.31731 6.38930 0.00000 4.86383 4.25482 FLUC EXTERN> 6.71153 6.81240 0.00000 2.20658 0.00000 FLUC PRESS> 0.00000 155.23146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.13274989E-04 1.13274989E-04 E AT STEP 0 : -407.96945 -407.96945 CORR. COEFFICIENT : 0.28973947 0.28973947 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90074 234.10293 -644.00367 283.52817 DYNA PROP> 21.32343 -408.05265 241.45314 1.84809 615.62043 DYNA INTERN> 86.50800 106.06794 0.00000 39.95568 27.85134 DYNA EXTERN> -161.47511 -469.53455 0.00000 -273.37697 0.00000 DYNA PRESS> 0.00000 -410.41362 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 -409.43683 245.02866 -654.46549 296.76061 DYNA PROP> 21.96722 -407.60306 252.57887 1.83376 201.57332 DYNA INTERN> 87.51249 112.26126 0.00000 33.15920 23.92825 DYNA EXTERN> -164.98232 -478.09267 0.00000 -268.25170 0.00000 DYNA PRESS> 0.00000 -134.38221 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 -410.05355 245.22354 -655.27708 296.99662 DYNA PROP> 20.81601 -407.63251 252.36493 2.42104 -150.16379 DYNA INTERN> 82.42715 109.78307 0.00000 27.50650 33.77467 DYNA EXTERN> -156.60777 -482.80554 0.00000 -269.35516 0.00000 DYNA PRESS> 0.00000 100.10919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.05355 245.22354 -655.27708 296.99662 DYNA PROP> 20.81601 -408.38806 252.36493 1.66549 -150.16379 DYNA INTERN> 82.42715 109.78307 0.00000 27.50650 33.77467 DYNA EXTERN> -156.60777 -482.80554 0.00000 -269.35516 0.00000 DYNA PRESS> 0.00000 100.10919 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 -410.75134 245.65770 -656.40904 297.52245 DYNA PROP> 20.77254 -407.70698 252.29003 3.04436 -84.64082 DYNA INTERN> 77.94273 101.11093 0.00000 41.09044 36.36941 DYNA EXTERN> -152.06229 -490.05669 0.00000 -270.80357 0.00000 DYNA PRESS> 0.00000 56.42722 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 -410.44776 245.16823 -655.61599 296.92964 DYNA PROP> 21.69565 -408.04426 252.25712 2.40350 37.62293 DYNA INTERN> 84.78876 94.68680 0.00000 31.17509 35.40389 DYNA EXTERN> -146.08743 -480.49111 0.00000 -275.09199 0.00000 DYNA PRESS> 0.00000 -25.08195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.44776 245.16823 -655.61599 296.92964 DYNA PROP> 21.69565 -411.89935 252.25712 -1.45159 37.62293 DYNA INTERN> 84.78876 94.68680 0.00000 31.17509 35.40389 DYNA EXTERN> -146.08743 -480.49111 0.00000 -275.09199 0.00000 DYNA PRESS> 0.00000 -25.08195 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 -410.72814 247.13059 -657.85872 299.30630 DYNA PROP> 20.81787 -407.86250 253.84419 2.86563 94.20772 DYNA INTERN> 83.92128 94.47208 0.00000 36.62474 34.88637 DYNA EXTERN> -164.75112 -468.25076 0.00000 -274.76131 0.00000 DYNA PRESS> 0.00000 -62.80515 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 -410.38541 248.94631 -659.33172 301.50537 DYNA PROP> 21.61245 -407.86837 256.12350 2.51704 474.63905 DYNA INTERN> 77.35104 100.27578 0.00000 40.83183 34.72466 DYNA EXTERN> -170.75756 -468.53811 0.00000 -273.21936 0.00000 DYNA PRESS> 0.00000 -316.42603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38541 248.94631 -659.33172 301.50537 DYNA PROP> 21.61245 -408.73263 256.12350 1.65278 474.63905 DYNA INTERN> 77.35104 100.27578 0.00000 40.83183 34.72466 DYNA EXTERN> -170.75756 -468.53811 0.00000 -273.21936 0.00000 DYNA PRESS> 0.00000 -316.42603 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 -410.10214 236.31882 -646.42096 286.21189 DYNA PROP> 21.68519 -407.80405 243.70011 2.29809 272.03105 DYNA INTERN> 75.13662 98.66339 0.00000 45.26558 43.60081 DYNA EXTERN> -156.55121 -478.61544 0.00000 -273.92071 0.00000 DYNA PRESS> 0.00000 -181.35403 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 -409.88633 248.25028 -658.13661 300.66239 DYNA PROP> 22.00368 -407.80172 255.61891 2.08462 752.59917 DYNA INTERN> 77.21469 105.40600 0.00000 43.63780 36.85633 DYNA EXTERN> -167.04614 -480.99409 0.00000 -273.21120 0.00000 DYNA PRESS> 0.00000 -501.73278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.88633 248.25028 -658.13661 300.66239 DYNA PROP> 22.00368 -408.17211 255.61891 1.71423 752.59917 DYNA INTERN> 77.21469 105.40600 0.00000 43.63780 36.85633 DYNA EXTERN> -167.04614 -480.99409 0.00000 -273.21120 0.00000 DYNA PRESS> 0.00000 -501.73278 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 -410.35511 238.28773 -648.64284 288.59649 DYNA PROP> 21.67048 -407.96524 245.30794 2.38987 94.34860 DYNA INTERN> 82.41513 104.13642 0.00000 36.40375 32.84592 DYNA EXTERN> -149.58503 -481.95326 0.00000 -272.90577 0.00000 DYNA PRESS> 0.00000 -62.89907 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 -410.23705 239.60020 -649.83725 290.18605 DYNA PROP> 21.30623 -407.93205 246.85741 2.30501 290.37930 DYNA INTERN> 77.05897 106.71802 0.00000 42.41783 34.09776 DYNA EXTERN> -154.18240 -481.63346 0.00000 -274.31397 0.00000 DYNA PRESS> 0.00000 -193.58620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.20022 243.51941 -653.71963 294.93271 AVER PROP> 21.30054 -407.82092 250.65529 2.37930 263.06482 AVER INTERN> 80.47204 106.50358 0.00000 36.92187 34.11513 AVER EXTERN> -159.36343 -479.77395 0.00000 -272.59486 0.00000 AVER PRESS> 0.00000 -175.37655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1466.00000 0.43340 8.51952 8.79141 10.31821 FLUC PROP> 0.65924 0.14495 8.25948 0.45055 264.56493 FLUC INTERN> 6.22854 7.16731 0.00000 5.37119 3.95842 FLUC EXTERN> 6.80168 6.35842 0.00000 2.73997 0.00000 FLUC PRESS> 0.00000 176.37662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.37796295E-04 -2.37796295E-04 E AT STEP 0 : -407.70190 -407.70190 CORR. COEFFICIENT : -0.47359673 -0.47359673 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.23705 239.60020 -649.83725 290.18605 DYNA PROP> 21.30623 -406.82501 246.85741 3.41204 290.37930 DYNA INTERN> 77.05897 106.71802 0.00000 42.41783 34.09776 DYNA EXTERN> -154.18240 -481.63346 0.00000 -274.31397 0.00000 DYNA PRESS> 0.00000 -193.58620 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 -410.34215 249.59816 -659.94030 302.29484 DYNA PROP> 20.97710 -407.86037 256.47948 2.48177 83.48070 DYNA INTERN> 75.33857 103.10658 0.00000 44.36176 30.36876 DYNA EXTERN> -156.17529 -483.82113 0.00000 -273.11955 0.00000 DYNA PRESS> 0.00000 -55.65380 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 -410.38001 241.78366 -652.16367 292.83049 DYNA PROP> 20.88918 -407.62525 248.55659 2.75477 9.26637 DYNA INTERN> 76.93136 101.05926 0.00000 41.42511 43.13630 DYNA EXTERN> -160.53666 -480.95872 0.00000 -273.22032 0.00000 DYNA PRESS> 0.00000 -6.17758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.38001 241.78366 -652.16367 292.83049 DYNA PROP> 20.88918 -404.53284 248.55659 5.84718 9.26637 DYNA INTERN> 76.93136 101.05926 0.00000 41.42511 43.13630 DYNA EXTERN> -160.53666 -480.95872 0.00000 -273.22032 0.00000 DYNA PRESS> 0.00000 -6.17758 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 -409.70862 237.49577 -647.20439 287.63732 DYNA PROP> 22.04467 -407.69691 244.97494 2.01171 544.49669 DYNA INTERN> 86.87006 102.56928 0.00000 36.26845 42.47841 DYNA EXTERN> -152.69989 -490.58367 0.00000 -272.10703 0.00000 DYNA PRESS> 0.00000 -362.99779 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 -410.00158 239.80920 -649.81079 290.43918 DYNA PROP> 20.89380 -407.75290 247.26663 2.24868 173.77467 DYNA INTERN> 77.02623 116.40398 0.00000 32.68141 32.83645 DYNA EXTERN> -159.09410 -480.96124 0.00000 -268.70354 0.00000 DYNA PRESS> 0.00000 -115.84978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00158 239.80920 -649.81079 290.43918 DYNA PROP> 20.89380 -406.53379 247.26663 3.46779 173.77467 DYNA INTERN> 77.02623 116.40398 0.00000 32.68141 32.83645 DYNA EXTERN> -159.09410 -480.96124 0.00000 -268.70354 0.00000 DYNA PRESS> 0.00000 -115.84978 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 -409.58214 255.96005 -665.54219 309.99989 DYNA PROP> 21.64281 -407.67197 263.42610 1.91017 323.46969 DYNA INTERN> 85.36243 90.78682 0.00000 31.30217 34.54153 DYNA EXTERN> -148.58833 -491.03318 0.00000 -267.91362 0.00000 DYNA PRESS> 0.00000 -215.64646 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 -409.34250 225.44682 -634.78932 273.04452 DYNA PROP> 21.79373 -407.50416 233.24846 1.83835 -282.54956 DYNA INTERN> 80.36835 115.13908 0.00000 30.76573 42.12004 DYNA EXTERN> -155.47096 -481.25011 0.00000 -266.46144 0.00000 DYNA PRESS> 0.00000 188.36638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.34250 225.44682 -634.78932 273.04452 DYNA PROP> 21.79373 -404.90646 233.24846 4.43605 -282.54956 DYNA INTERN> 80.36835 115.13908 0.00000 30.76573 42.12004 DYNA EXTERN> -155.47096 -481.25011 0.00000 -266.46144 0.00000 DYNA PRESS> 0.00000 188.36638 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 -410.02035 249.64997 -659.67032 302.35760 DYNA PROP> 21.10314 -407.61574 256.64954 2.40461 145.01129 DYNA INTERN> 70.65909 110.97244 0.00000 38.29985 32.87779 DYNA EXTERN> -158.27515 -481.18753 0.00000 -273.01682 0.00000 DYNA PRESS> 0.00000 -96.67419 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 -410.54593 253.13665 -663.68258 306.58040 DYNA PROP> 20.22345 -407.73409 259.85539 2.81184 17.22323 DYNA INTERN> 72.52002 107.39608 0.00000 31.16851 30.00670 DYNA EXTERN> -154.67078 -475.93998 0.00000 -274.16313 0.00000 DYNA PRESS> 0.00000 -11.48215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.54593 253.13665 -663.68258 306.58040 DYNA PROP> 20.22345 -409.88711 259.85539 0.65882 17.22323 DYNA INTERN> 72.52002 107.39608 0.00000 31.16851 30.00670 DYNA EXTERN> -154.67078 -475.93998 0.00000 -274.16313 0.00000 DYNA PRESS> 0.00000 -11.48215 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 -409.99356 238.21832 -648.21188 288.51242 DYNA PROP> 22.07436 -408.08640 245.43584 1.90716 215.09518 DYNA INTERN> 87.04767 103.56114 0.00000 33.60406 26.06567 DYNA EXTERN> -159.88261 -458.32336 0.00000 -280.28445 0.00000 DYNA PRESS> 0.00000 -143.39678 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 -410.59505 234.83575 -645.43080 284.41570 DYNA PROP> 21.04886 -407.96168 241.58042 2.63337 291.47329 DYNA INTERN> 81.81449 108.28386 0.00000 32.85721 36.92762 DYNA EXTERN> -157.71889 -470.07709 0.00000 -277.51800 0.00000 DYNA PRESS> 0.00000 -194.31553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.11551 243.39807 -653.51358 294.78575 AVER PROP> 21.28145 -407.73745 250.53022 2.37806 240.11566 AVER INTERN> 79.39393 107.50755 0.00000 36.20322 34.07068 AVER EXTERN> -156.51002 -481.30287 0.00000 -272.87606 0.00000 AVER PRESS> 0.00000 -160.07711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1468.00000 0.50145 8.14437 8.45274 9.86386 FLUC PROP> 0.77480 0.18007 7.84678 0.52379 294.48697 FLUC INTERN> 6.52305 6.95317 0.00000 4.73441 4.39826 FLUC EXTERN> 5.80725 8.25189 0.00000 4.00603 0.00000 FLUC PRESS> 0.00000 196.32465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.16596871E-04 -1.16596871E-04 E AT STEP 0 : -407.67909 -407.67909 CORR. COEFFICIENT : -0.18692110 -0.18692110 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.59505 234.83575 -645.43080 284.41570 DYNA PROP> 21.04886 -406.19159 241.58042 4.40346 291.47329 DYNA INTERN> 81.81449 108.28386 0.00000 32.85721 36.92762 DYNA EXTERN> -157.71889 -470.07709 0.00000 -277.51800 0.00000 DYNA PRESS> 0.00000 -194.31553 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 -410.38868 248.41520 -658.80389 300.86214 DYNA PROP> 20.74609 -407.99591 254.96812 2.39278 131.08152 DYNA INTERN> 74.10154 105.10175 0.00000 32.90856 30.45052 DYNA EXTERN> -166.96390 -457.65798 0.00000 -276.74438 0.00000 DYNA PRESS> 0.00000 -87.38768 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 -410.62096 240.51499 -651.13595 291.29398 DYNA PROP> 20.45253 -407.86524 246.83913 2.75572 377.53135 DYNA INTERN> 80.91294 100.23200 0.00000 35.45632 34.39977 DYNA EXTERN> -143.16952 -482.09981 0.00000 -276.86765 0.00000 DYNA PRESS> 0.00000 -251.68756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.62096 240.51499 -651.13595 291.29398 DYNA PROP> 20.45253 -409.82761 246.83913 0.79334 377.53135 DYNA INTERN> 80.91294 100.23200 0.00000 35.45632 34.39977 DYNA EXTERN> -143.16952 -482.09981 0.00000 -276.86765 0.00000 DYNA PRESS> 0.00000 -251.68756 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 -410.16400 238.61935 -648.78334 288.99812 DYNA PROP> 21.26250 -408.09643 245.44922 2.06757 271.55437 DYNA INTERN> 76.75004 98.97652 0.00000 42.18816 32.64719 DYNA EXTERN> -146.92607 -475.45997 0.00000 -276.95921 0.00000 DYNA PRESS> 0.00000 -181.03625 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 -410.42583 249.05048 -659.47632 301.63154 DYNA PROP> 20.30693 -408.05814 255.65537 2.36770 380.45543 DYNA INTERN> 73.13655 107.72591 0.00000 40.14831 39.36334 DYNA EXTERN> -165.84910 -478.28993 0.00000 -275.71141 0.00000 DYNA PRESS> 0.00000 -253.63696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.42583 249.05048 -659.47632 301.63154 DYNA PROP> 20.30693 -411.38701 255.65537 -0.96118 380.45543 DYNA INTERN> 73.13655 107.72591 0.00000 40.14831 39.36334 DYNA EXTERN> -165.84910 -478.28993 0.00000 -275.71141 0.00000 DYNA PRESS> 0.00000 -253.63696 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 -409.51148 232.16338 -641.67486 281.17913 DYNA PROP> 21.72608 -407.91607 239.38706 1.59541 87.40667 DYNA INTERN> 74.06549 116.20189 0.00000 38.41718 38.05742 DYNA EXTERN> -159.61721 -474.67997 0.00000 -274.11967 0.00000 DYNA PRESS> 0.00000 -58.27111 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 -410.80300 261.08802 -671.89102 316.21051 DYNA PROP> 19.40092 -407.53066 266.86134 3.27234 -183.80067 DYNA INTERN> 75.44023 94.76710 0.00000 30.09879 27.42877 DYNA EXTERN> -150.37949 -482.47216 0.00000 -266.77427 0.00000 DYNA PRESS> 0.00000 122.53378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.80300 261.08802 -671.89102 316.21051 DYNA PROP> 19.40092 -407.13421 266.86134 3.66879 -183.80067 DYNA INTERN> 75.44023 94.76710 0.00000 30.09879 27.42877 DYNA EXTERN> -150.37949 -482.47216 0.00000 -266.77427 0.00000 DYNA PRESS> 0.00000 122.53378 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 -409.83913 240.59022 -650.42935 291.38510 DYNA PROP> 21.13437 -407.61266 247.49995 2.22647 167.77720 DYNA INTERN> 74.38374 113.88182 0.00000 39.03880 29.93969 DYNA EXTERN> -155.56021 -484.26361 0.00000 -267.84959 0.00000 DYNA PRESS> 0.00000 -111.85147 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 -410.64228 256.48491 -667.12719 310.63556 DYNA PROP> 20.09825 -407.72748 262.64733 2.91480 5.40003 DYNA INTERN> 71.30922 103.54775 0.00000 33.44522 32.38047 DYNA EXTERN> -160.10932 -472.88801 0.00000 -274.81251 0.00000 DYNA PRESS> 0.00000 -3.60002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.64228 256.48491 -667.12719 310.63556 DYNA PROP> 20.09825 -409.02899 262.64733 1.61329 5.40003 DYNA INTERN> 71.30922 103.54775 0.00000 33.44522 32.38047 DYNA EXTERN> -160.10932 -472.88801 0.00000 -274.81251 0.00000 DYNA PRESS> 0.00000 -3.60002 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 -410.12530 242.74770 -652.87299 293.99807 DYNA PROP> 20.87906 -407.91718 249.36239 2.20811 344.15431 DYNA INTERN> 75.92366 101.44548 0.00000 37.03931 30.38667 DYNA EXTERN> -153.79841 -469.49066 0.00000 -274.37905 0.00000 DYNA PRESS> 0.00000 -229.43621 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 -409.78562 227.57887 -637.36449 275.62671 DYNA PROP> 21.18564 -407.78835 234.61152 1.99727 299.40578 DYNA INTERN> 81.64570 109.81394 0.00000 42.80585 35.13317 DYNA EXTERN> -155.94887 -480.49244 0.00000 -270.32184 0.00000 DYNA PRESS> 0.00000 -199.60386 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.12214 243.22606 -653.34820 294.57743 AVER PROP> 20.88535 -407.86875 249.98915 2.25338 236.85236 AVER INTERN> 77.96861 105.92082 0.00000 36.75721 34.61004 AVER EXTERN> -156.61170 -478.40049 0.00000 -273.59269 0.00000 AVER PRESS> 0.00000 -157.90157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1470.00000 0.45227 9.09439 9.34828 11.01445 FLUC PROP> 0.69248 0.15816 8.83774 0.46435 237.45251 FLUC INTERN> 5.95768 6.61335 0.00000 4.75567 3.97171 FLUC EXTERN> 6.62838 9.27959 0.00000 3.84625 0.00000 FLUC PRESS> 0.00000 158.30167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.07697232E-04 3.07697232E-04 E AT STEP 0 : -408.02275 -408.02275 CORR. COEFFICIENT : 0.56162272 0.56162272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.78562 227.57887 -637.36449 275.62671 DYNA PROP> 21.18564 -407.12819 234.61152 2.65743 299.40578 DYNA INTERN> 81.64570 109.81394 0.00000 42.80585 35.13317 DYNA EXTERN> -155.94887 -480.49244 0.00000 -270.32184 0.00000 DYNA PRESS> 0.00000 -199.60386 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 -409.54109 241.04099 -650.58208 291.93103 DYNA PROP> 21.09095 -407.65114 248.03913 1.88995 161.71601 DYNA INTERN> 79.75266 110.81180 0.00000 35.41775 39.84024 DYNA EXTERN> -165.44019 -477.92805 0.00000 -273.03629 0.00000 DYNA PRESS> 0.00000 -107.81067 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 -410.53498 247.16557 -657.70054 299.34867 DYNA PROP> 20.20930 -407.62886 253.42270 2.90612 504.38218 DYNA INTERN> 77.72540 108.84396 0.00000 32.84978 37.77944 DYNA EXTERN> -161.96553 -478.08225 0.00000 -274.85135 0.00000 DYNA PRESS> 0.00000 -336.25478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03815 OLD TEMPERATURE - 299.3487 NEW TEMPERATURE - 322.6233 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9923861 VELOCITY : -3.49732837E-14 1.52552680E-14 1.25498288E-02 ANGULAR MOMENTUM : 393.68039 -798.95201 -9.42049089E-11 KINETIC ENERGY : 0.27697362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.27390 265.42665 -657.70054 321.46514 DYNA PROP> 20.20930 -390.18686 271.68963 2.08704 506.77754 DYNA INTERN> 77.72540 108.84396 0.00000 32.84978 37.77944 DYNA EXTERN> -161.96553 -478.08225 0.00000 -274.85135 0.00000 DYNA PRESS> 0.00000 -337.85169 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 -391.92815 253.75800 -645.68615 307.33294 DYNA PROP> 21.21238 -389.18927 260.53182 2.73888 437.45012 DYNA INTERN> 80.67949 104.42640 0.00000 36.35844 30.61901 DYNA EXTERN> -148.63685 -473.69070 0.00000 -275.44194 0.00000 DYNA PRESS> 0.00000 -291.63341 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 -392.21087 250.59308 -642.80395 303.49982 DYNA PROP> 20.43192 -389.01707 257.06720 3.19380 537.32894 DYNA INTERN> 87.39123 105.01277 0.00000 37.43145 29.65141 DYNA EXTERN> -166.64027 -462.18518 0.00000 -273.46537 0.00000 DYNA PRESS> 0.00000 -358.21930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99324 OLD TEMPERATURE - 303.4998 NEW TEMPERATURE - 299.4084 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.9975037 VELOCITY : 2.54041924E-15 -4.88260497E-15 -8.69058382E-04 ANGULAR MOMENTUM : -24.792285 -1.6682882 -7.74070353E-12 KINETIC ENERGY : 1.32819156E-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> 735400 1470.80000 -395.59105 247.21290 -642.80395 299.40600 DYNA PROP> 20.43192 -393.43400 253.68624 2.15705 536.96345 DYNA INTERN> 87.39123 105.01277 0.00000 37.43145 29.65141 DYNA EXTERN> -166.64027 -462.18518 0.00000 -273.46537 0.00000 DYNA PRESS> 0.00000 -357.97563 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 -395.10357 240.94795 -636.05152 291.81835 DYNA PROP> 21.22454 -392.39724 247.75344 2.70633 405.80541 DYNA INTERN> 87.95028 92.33847 0.00000 37.53808 33.92157 DYNA EXTERN> -147.34085 -467.44652 0.00000 -273.01255 0.00000 DYNA PRESS> 0.00000 -270.53694 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 -394.79579 245.06667 -639.86246 296.80664 DYNA PROP> 22.29462 -392.45624 252.29175 2.33955 133.49717 DYNA INTERN> 87.10883 107.92479 0.00000 31.56369 27.02290 DYNA EXTERN> -158.57824 -465.18400 0.00000 -269.72043 0.00000 DYNA PRESS> 0.00000 -88.99811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.79579 245.06667 -639.86246 296.80664 DYNA PROP> 22.29462 -390.00414 252.29175 4.79164 133.49717 DYNA INTERN> 87.10883 107.92479 0.00000 31.56369 27.02290 DYNA EXTERN> -158.57824 -465.18400 0.00000 -269.72043 0.00000 DYNA PRESS> 0.00000 -88.99811 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 -394.79172 246.44279 -641.23451 298.47330 DYNA PROP> 22.17053 -392.55182 253.78017 2.23990 -311.33949 DYNA INTERN> 88.53194 103.28670 0.00000 33.78210 33.10030 DYNA EXTERN> -148.45293 -479.11003 0.00000 -272.37259 0.00000 DYNA PRESS> 0.00000 207.55966 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 -394.86232 252.27997 -647.14229 305.54285 DYNA PROP> 21.26158 -392.41224 259.38025 2.45008 61.36573 DYNA INTERN> 77.81453 103.45256 0.00000 40.03782 34.30715 DYNA EXTERN> -148.97888 -485.33119 0.00000 -268.44427 0.00000 DYNA PRESS> 0.00000 -40.91049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.86232 252.27997 -647.14229 305.54285 DYNA PROP> 21.26158 -390.96566 259.38025 3.89666 61.36573 DYNA INTERN> 77.81453 103.45256 0.00000 40.03782 34.30715 DYNA EXTERN> -148.97888 -485.33119 0.00000 -268.44427 0.00000 DYNA PRESS> 0.00000 -40.91049 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 -394.88656 238.26613 -633.15268 288.57032 DYNA PROP> 21.58224 -392.59375 245.40281 2.29281 514.31194 DYNA INTERN> 79.03425 108.11973 0.00000 44.93537 40.73782 DYNA EXTERN> -154.10842 -482.61390 0.00000 -269.25753 0.00000 DYNA PRESS> 0.00000 -342.87463 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 -395.59094 254.49243 -650.08338 308.22242 DYNA PROP> 19.79947 -392.35387 260.69757 3.23708 195.98082 DYNA INTERN> 78.20643 112.10124 0.00000 48.47961 28.74764 DYNA EXTERN> -166.84529 -479.60537 0.00000 -271.16764 0.00000 DYNA PRESS> 0.00000 -130.65388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.20071 245.30365 -642.50436 297.09365 AVER PROP> 21.40854 -394.84606 252.36614 2.35465 266.94038 AVER INTERN> 82.53067 106.74870 0.00000 37.55898 33.37495 AVER EXTERN> -157.78782 -472.93367 0.00000 -271.99616 0.00000 AVER PRESS> 0.00000 -177.96025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1472.00000 6.49960 9.23177 9.19656 11.18084 FLUC PROP> 0.67980 6.53986 9.08280 0.42008 262.17953 FLUC INTERN> 6.61689 7.28441 0.00000 5.46629 4.12522 FLUC EXTERN> 6.70995 9.22954 0.00000 2.53001 0.00000 FLUC PRESS> 0.00000 174.78635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.29360621E-02 1.29360621E-02 E AT STEP 0 : -401.32056 -401.32056 CORR. COEFFICIENT : 0.57100886 0.57100886 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.59094 254.49243 -650.08338 308.22242 DYNA PROP> 19.79947 -393.30915 260.69757 2.28180 195.98082 DYNA INTERN> 78.20643 112.10124 0.00000 48.47961 28.74764 DYNA EXTERN> -166.84529 -479.60537 0.00000 -271.16764 0.00000 DYNA PRESS> 0.00000 -130.65388 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 -394.15259 245.28002 -639.43261 297.06503 DYNA PROP> 22.93560 -392.56789 252.99984 1.58470 545.86214 DYNA INTERN> 87.52918 112.67950 0.00000 34.62447 38.75932 DYNA EXTERN> -156.13666 -486.34641 0.00000 -270.54201 0.00000 DYNA PRESS> 0.00000 -363.90809 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 -395.33989 252.77757 -648.11746 306.14551 DYNA PROP> 20.92456 -392.36526 259.19938 2.97463 1020.79416 DYNA INTERN> 89.13963 106.21908 0.00000 33.44279 33.13705 DYNA EXTERN> -170.13300 -465.59120 0.00000 -274.33182 0.00000 DYNA PRESS> 0.00000 -680.52944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98712 OLD TEMPERATURE - 306.1455 NEW TEMPERATURE - 298.3087 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.7983730 VELOCITY : -8.93187162E-15 -8.54298040E-15 1.11534410E-02 ANGULAR MOMENTUM : -334.34112 58.366204 -5.49103976E-11 KINETIC ENERGY : 0.21876637 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15003 245.96744 -648.11746 297.89758 DYNA PROP> 20.92456 -400.01143 252.38756 2.13859 1020.01488 DYNA INTERN> 89.13963 106.21908 0.00000 33.44279 33.13705 DYNA EXTERN> -170.13300 -465.59120 0.00000 -274.33182 0.00000 DYNA PRESS> 0.00000 -680.00992 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 -401.29542 235.24218 -636.53761 284.90795 DYNA PROP> 21.56863 -399.34580 242.41965 1.94962 -181.31133 DYNA INTERN> 87.58010 109.80021 0.00000 40.59726 30.81789 DYNA EXTERN> -158.65049 -472.33646 0.00000 -274.34611 0.00000 DYNA PRESS> 0.00000 120.87422 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 -401.96610 241.63721 -643.60331 292.65313 DYNA PROP> 20.82367 -399.30586 248.27352 2.66025 196.60151 DYNA INTERN> 73.89423 110.30787 0.00000 44.71529 36.72989 DYNA EXTERN> -165.10671 -469.91875 0.00000 -274.22514 0.00000 DYNA PRESS> 0.00000 -131.06767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.96610 241.63721 -643.60331 292.65313 DYNA PROP> 20.82367 -399.63201 248.27352 2.33409 196.60151 DYNA INTERN> 73.89423 110.30787 0.00000 44.71529 36.72989 DYNA EXTERN> -165.10671 -469.91875 0.00000 -274.22514 0.00000 DYNA PRESS> 0.00000 -131.06767 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 -401.13380 239.53044 -640.66423 290.10156 DYNA PROP> 22.12604 -399.49677 246.96457 1.63702 35.90742 DYNA INTERN> 91.17769 103.49697 0.00000 40.05416 30.71645 DYNA EXTERN> -154.67230 -478.02762 0.00000 -273.40958 0.00000 DYNA PRESS> 0.00000 -23.93828 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 -402.17650 254.45741 -656.63391 308.18001 DYNA PROP> 20.36654 -399.39763 260.65165 2.77888 330.19779 DYNA INTERN> 82.76057 88.95469 0.00000 39.71474 30.69345 DYNA EXTERN> -152.59583 -472.19800 0.00000 -273.96353 0.00000 DYNA PRESS> 0.00000 -220.13186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17650 254.45741 -656.63391 308.18001 DYNA PROP> 20.36654 -402.13766 260.65165 0.03884 330.19779 DYNA INTERN> 82.76057 88.95469 0.00000 39.71474 30.69345 DYNA EXTERN> -152.59583 -472.19800 0.00000 -273.96353 0.00000 DYNA PRESS> 0.00000 -220.13186 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 -401.58018 235.33583 -636.91600 285.02136 DYNA PROP> 20.83937 -399.49014 242.45462 2.09003 962.47290 DYNA INTERN> 85.77233 107.35913 0.00000 37.18282 34.05851 DYNA EXTERN> -157.51837 -467.32223 0.00000 -276.44819 0.00000 DYNA PRESS> 0.00000 -641.64860 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 -401.62116 247.96085 -649.58201 300.31185 DYNA PROP> 21.03124 -399.21955 254.73616 2.40161 499.31236 DYNA INTERN> 79.46619 103.88408 0.00000 34.58826 33.36805 DYNA EXTERN> -152.49170 -478.50550 0.00000 -269.89139 0.00000 DYNA PRESS> 0.00000 -332.87490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.62116 247.96085 -649.58201 300.31185 DYNA PROP> 21.03124 -401.61122 254.73616 0.00994 499.31236 DYNA INTERN> 79.46619 103.88408 0.00000 34.58826 33.36805 DYNA EXTERN> -152.49170 -478.50550 0.00000 -269.89139 0.00000 DYNA PRESS> 0.00000 -332.87490 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 -401.50019 245.76962 -647.26982 297.65800 DYNA PROP> 20.51288 -399.16184 252.33806 2.33836 156.48354 DYNA INTERN> 72.72842 108.91654 0.00000 39.28883 40.86378 DYNA EXTERN> -164.48767 -477.17778 0.00000 -267.40194 0.00000 DYNA PRESS> 0.00000 -104.32236 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 -401.35029 242.56892 -643.91921 293.78155 DYNA PROP> 20.16244 -399.05720 249.08128 2.29309 235.69282 DYNA INTERN> 76.73547 101.28941 0.00000 39.76174 37.20030 DYNA EXTERN> -153.14027 -484.35239 0.00000 -261.41347 0.00000 DYNA PRESS> 0.00000 -157.12855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.23907 245.45856 -645.69763 297.28127 AVER PROP> 20.96441 -397.95025 252.32826 2.28882 276.04447 AVER INTERN> 80.31711 108.23468 0.00000 37.93123 33.54452 AVER EXTERN> -158.62386 -475.35338 0.00000 -271.74793 0.00000 AVER PRESS> 0.00000 -184.02965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1474.00000 2.74761 8.97066 8.77424 10.86460 FLUC PROP> 0.75079 2.74251 8.74840 0.45989 281.22285 FLUC INTERN> 6.51299 6.98507 0.00000 3.90125 4.02602 FLUC EXTERN> 6.41439 8.24430 0.00000 3.43451 0.00000 FLUC PRESS> 0.00000 187.48190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.39206813E-03 -6.39206813E-03 E AT STEP 0 : -394.75102 -394.75102 CORR. COEFFICIENT : -0.67282612 -0.67282612 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.35029 242.56892 -643.91921 293.78155 DYNA PROP> 20.16244 -400.84340 249.08128 0.50689 235.69282 DYNA INTERN> 76.73547 101.28941 0.00000 39.76174 37.20030 DYNA EXTERN> -153.14027 -484.35239 0.00000 -261.41347 0.00000 DYNA PRESS> 0.00000 -157.12855 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 -401.43995 245.25688 -646.69683 297.03701 DYNA PROP> 20.92160 -399.22125 251.88736 2.21870 294.35854 DYNA INTERN> 87.16335 114.13836 0.00000 37.61658 31.83114 DYNA EXTERN> -169.96637 -478.89626 0.00000 -268.58363 0.00000 DYNA PRESS> 0.00000 -196.23903 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 -401.14688 246.53790 -647.68478 298.58848 DYNA PROP> 20.65715 -399.30493 253.22448 1.84196 -217.24822 DYNA INTERN> 79.76148 95.45207 0.00000 44.66034 35.94707 DYNA EXTERN> -150.56004 -485.03013 0.00000 -267.91558 0.00000 DYNA PRESS> 0.00000 144.83215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98776 OLD TEMPERATURE - 298.5885 NEW TEMPERATURE - 291.3220 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756886E-02 -9.8670578 VELOCITY : -2.05258804E-14 -1.31441443E-14 9.85026037E-04 ANGULAR MOMENTUM : -97.176515 -66.145633 -9.85247047E-11 KINETIC ENERGY : 1.70631115E-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> 737200 1474.40000 -407.16130 240.52349 -647.68478 291.30427 DYNA PROP> 20.65715 -404.93418 247.20848 2.22712 -217.96279 DYNA INTERN> 79.76148 95.45207 0.00000 44.66034 35.94707 DYNA EXTERN> -150.56004 -485.03013 0.00000 -267.91558 0.00000 DYNA PRESS> 0.00000 145.30852 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 -407.24523 243.78175 -651.02699 295.25044 DYNA PROP> 19.89066 -405.43031 250.37950 1.81492 368.87337 DYNA INTERN> 69.01590 123.29870 0.00000 43.22535 36.24700 DYNA EXTERN> -162.48622 -490.34554 0.00000 -269.98217 0.00000 DYNA PRESS> 0.00000 -245.91558 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 -407.83614 244.62802 -652.46416 296.27538 DYNA PROP> 19.47867 -405.27024 250.79477 2.56590 128.31753 DYNA INTERN> 66.83157 110.35442 0.00000 40.44194 33.26548 DYNA EXTERN> -145.32037 -490.31055 0.00000 -267.72664 0.00000 DYNA PRESS> 0.00000 -85.54502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.83614 244.62802 -652.46416 296.27538 DYNA PROP> 19.47867 -406.87065 250.79477 0.96549 128.31753 DYNA INTERN> 66.83157 110.35442 0.00000 40.44194 33.26548 DYNA EXTERN> -145.32037 -490.31055 0.00000 -267.72664 0.00000 DYNA PRESS> 0.00000 -85.54502 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 -407.73428 249.23689 -656.97117 301.85731 DYNA PROP> 20.06291 -405.33060 255.49187 2.40368 421.53919 DYNA INTERN> 83.61169 97.15760 0.00000 34.42722 34.51764 DYNA EXTERN> -161.18162 -475.39787 0.00000 -270.10584 0.00000 DYNA PRESS> 0.00000 -281.02613 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 -407.78740 248.75271 -656.54011 301.27090 DYNA PROP> 20.34942 -405.37000 255.29395 2.41740 380.39146 DYNA INTERN> 77.78392 103.39624 0.00000 39.61055 39.93322 DYNA EXTERN> -165.65887 -478.51539 0.00000 -273.08977 0.00000 DYNA PRESS> 0.00000 -253.59431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.78740 248.75271 -656.54011 301.27090 DYNA PROP> 20.34942 -404.49107 255.29395 3.29633 380.39146 DYNA INTERN> 77.78392 103.39624 0.00000 39.61055 39.93322 DYNA EXTERN> -165.65887 -478.51539 0.00000 -273.08977 0.00000 DYNA PRESS> 0.00000 -253.59431 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 -408.47609 246.48728 -654.96338 298.52718 DYNA PROP> 19.41409 -405.53002 252.49652 2.94607 111.94332 DYNA INTERN> 73.01083 103.07099 0.00000 43.36767 36.17064 DYNA EXTERN> -159.61019 -478.30582 0.00000 -272.66749 0.00000 DYNA PRESS> 0.00000 -74.62888 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 -407.31459 243.05032 -650.36490 294.36458 DYNA PROP> 20.71441 -405.59718 250.19691 1.71740 507.04056 DYNA INTERN> 81.63975 106.14258 0.00000 43.41415 36.34444 DYNA EXTERN> -171.17407 -472.57541 0.00000 -274.15634 0.00000 DYNA PRESS> 0.00000 -338.02704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31459 243.05032 -650.36490 294.36458 DYNA PROP> 20.71441 -403.10135 250.19691 4.21324 507.04056 DYNA INTERN> 81.63975 106.14258 0.00000 43.41415 36.34444 DYNA EXTERN> -171.17407 -472.57541 0.00000 -274.15634 0.00000 DYNA PRESS> 0.00000 -338.02704 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 -407.90824 252.17059 -660.07883 305.41038 DYNA PROP> 19.73688 -405.70989 258.99693 2.19836 717.09323 DYNA INTERN> 79.06147 110.47152 0.00000 29.97866 38.16267 DYNA EXTERN> -178.32154 -464.10402 0.00000 -275.32759 0.00000 DYNA PRESS> 0.00000 -478.06216 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 -407.75468 250.70368 -658.45836 303.63377 DYNA PROP> 20.45731 -405.36274 257.15750 2.39194 391.88953 DYNA INTERN> 82.38177 107.22295 0.00000 30.50517 31.34777 DYNA EXTERN> -168.95060 -475.57593 0.00000 -265.38949 0.00000 DYNA PRESS> 0.00000 -261.25969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.36995 245.97172 -652.34167 297.90277 AVER PROP> 20.28926 -404.18755 252.51760 2.18239 249.68059 AVER INTERN> 76.58169 106.41688 0.00000 38.75932 36.37215 AVER EXTERN> -161.01359 -479.57394 0.00000 -269.88417 0.00000 AVER PRESS> 0.00000 -166.45373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1476.00000 2.51750 8.41433 8.31134 10.19081 FLUC PROP> 0.61260 2.49126 8.18371 0.42787 264.56837 FLUC INTERN> 6.14047 6.76404 0.00000 3.99431 4.35320 FLUC EXTERN> 8.74774 9.16068 0.00000 3.37610 0.00000 FLUC PRESS> 0.00000 176.37891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.13405330E-03 -6.13405330E-03 E AT STEP 0 : -401.11746 -401.11746 CORR. COEFFICIENT : -0.71078279 -0.71078279 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.75468 250.70368 -658.45836 303.63377 DYNA PROP> 20.45731 -406.38973 257.15750 1.36495 391.88953 DYNA INTERN> 82.38177 107.22295 0.00000 30.50517 31.34777 DYNA EXTERN> -168.95060 -475.57593 0.00000 -265.38949 0.00000 DYNA PRESS> 0.00000 -261.25969 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 -407.14752 243.85145 -650.99897 295.33485 DYNA PROP> 20.36271 -405.25105 250.64667 1.89646 391.00344 DYNA INTERN> 77.99214 101.32048 0.00000 41.01188 36.01926 DYNA EXTERN> -170.02702 -473.87038 0.00000 -263.44532 0.00000 DYNA PRESS> 0.00000 -260.66896 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 -407.98911 259.48339 -667.47250 314.26711 DYNA PROP> 19.27730 -405.12690 265.59788 2.86220 55.01392 DYNA INTERN> 73.82923 104.30141 0.00000 34.94751 32.76810 DYNA EXTERN> -168.87418 -480.64524 0.00000 -263.79933 0.00000 DYNA PRESS> 0.00000 -36.67595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.98911 259.48339 -667.47250 314.26711 DYNA PROP> 19.27730 -404.18827 265.59788 3.80083 55.01392 DYNA INTERN> 73.82923 104.30141 0.00000 34.94751 32.76810 DYNA EXTERN> -168.87418 -480.64524 0.00000 -263.79933 0.00000 DYNA PRESS> 0.00000 -36.67595 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 -407.01661 236.56115 -643.57776 286.50538 DYNA PROP> 20.83195 -405.30557 243.58051 1.71104 -43.38126 DYNA INTERN> 81.57366 101.65187 0.00000 39.75990 35.05065 DYNA EXTERN> -155.67209 -481.27414 0.00000 -264.66762 0.00000 DYNA PRESS> 0.00000 28.92084 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 -407.47896 240.69697 -648.17593 291.51438 DYNA PROP> 20.58537 -405.11895 247.33257 2.36001 -150.20239 DYNA INTERN> 76.87091 118.70524 0.00000 31.58694 33.27357 DYNA EXTERN> -161.41987 -479.98593 0.00000 -267.20679 0.00000 DYNA PRESS> 0.00000 100.13493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.47896 240.69697 -648.17593 291.51438 DYNA PROP> 20.58537 -405.78923 247.33257 1.68973 -150.20239 DYNA INTERN> 76.87091 118.70524 0.00000 31.58694 33.27357 DYNA EXTERN> -161.41987 -479.98593 0.00000 -267.20679 0.00000 DYNA PRESS> 0.00000 100.13493 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 -407.33556 239.96814 -647.30370 290.63167 DYNA PROP> 21.02359 -405.26605 246.72722 2.06951 202.16031 DYNA INTERN> 89.33800 102.72209 0.00000 39.66829 33.81248 DYNA EXTERN> -157.26339 -490.22711 0.00000 -265.35405 0.00000 DYNA PRESS> 0.00000 -134.77354 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 -407.26364 251.36108 -658.62472 304.42997 DYNA PROP> 20.96823 -405.35850 258.29088 1.90513 270.72567 DYNA INTERN> 71.59844 118.67905 0.00000 25.59743 42.94832 DYNA EXTERN> -175.30735 -470.09470 0.00000 -272.04591 0.00000 DYNA PRESS> 0.00000 -180.48378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26364 251.36108 -658.62472 304.42997 DYNA PROP> 20.96823 -405.86833 258.29088 1.39531 270.72567 DYNA INTERN> 71.59844 118.67905 0.00000 25.59743 42.94832 DYNA EXTERN> -175.30735 -470.09470 0.00000 -272.04591 0.00000 DYNA PRESS> 0.00000 -180.48378 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 -407.73404 243.10554 -650.83958 294.43147 DYNA PROP> 20.63862 -405.47002 249.87893 2.26402 150.95681 DYNA INTERN> 77.82017 104.72854 0.00000 33.14956 37.54283 DYNA EXTERN> -153.00127 -481.55035 0.00000 -269.52907 0.00000 DYNA PRESS> 0.00000 -100.63787 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 -407.69914 241.86481 -649.56395 292.92878 DYNA PROP> 20.20197 -405.39746 248.26615 2.30168 104.74483 DYNA INTERN> 76.27219 100.40920 0.00000 46.12023 35.75246 DYNA EXTERN> -158.14598 -476.51423 0.00000 -273.45780 0.00000 DYNA PRESS> 0.00000 -69.82989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.69914 241.86481 -649.56395 292.92878 DYNA PROP> 20.20197 -405.18150 248.26615 2.51764 104.74483 DYNA INTERN> 76.27219 100.40920 0.00000 46.12023 35.75246 DYNA EXTERN> -158.14598 -476.51423 0.00000 -273.45780 0.00000 DYNA PRESS> 0.00000 -69.82989 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 -407.18077 241.05170 -648.23247 291.94400 DYNA PROP> 21.19468 -405.38269 247.95620 1.79808 321.85047 DYNA INTERN> 81.67411 98.63252 0.00000 41.69490 40.52061 DYNA EXTERN> -150.49648 -490.59356 0.00000 -269.66457 0.00000 DYNA PRESS> 0.00000 -214.56698 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 -407.87484 251.01167 -658.88651 304.00679 DYNA PROP> 19.55099 -405.41300 257.09987 2.46184 68.72166 DYNA INTERN> 72.77934 113.66172 0.00000 37.10054 32.71705 DYNA EXTERN> -159.07010 -483.51289 0.00000 -272.56216 0.00000 DYNA PRESS> 0.00000 -45.81444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.51166 244.63917 -652.15083 296.28889 AVER PROP> 20.40229 -405.30700 251.25176 2.20466 247.49611 AVER INTERN> 76.61777 106.12620 0.00000 37.35297 36.36270 AVER EXTERN> -159.36128 -480.87673 0.00000 -268.37246 0.00000 AVER PRESS> 0.00000 -164.99741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1478.00000 0.36129 8.75014 8.94858 10.59752 FLUC PROP> 0.59243 0.10695 8.57271 0.38037 223.33521 FLUC INTERN> 5.59970 6.83323 0.00000 5.28733 4.22888 FLUC EXTERN> 6.13090 6.50953 0.00000 3.44066 0.00000 FLUC PRESS> 0.00000 148.89014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.20280711E-04 -2.20280711E-04 E AT STEP 0 : -405.19674 -405.19674 CORR. COEFFICIENT : -0.59456470 -0.59456470 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.87484 251.01167 -658.88651 304.00679 DYNA PROP> 19.55099 -405.70780 257.09987 2.16704 68.72166 DYNA INTERN> 72.77934 113.66172 0.00000 37.10054 32.71705 DYNA EXTERN> -159.07010 -483.51289 0.00000 -272.56216 0.00000 DYNA PRESS> 0.00000 -45.81444 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 -407.25288 237.06439 -644.31727 287.11487 DYNA PROP> 20.93043 -405.34638 243.62128 1.90650 -51.63250 DYNA INTERN> 80.71696 110.00530 0.00000 35.30280 34.73618 DYNA EXTERN> -163.13738 -470.95037 0.00000 -270.99075 0.00000 DYNA PRESS> 0.00000 34.42166 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 -407.48838 236.83210 -644.32048 286.83354 DYNA PROP> 20.52767 -405.18340 243.14244 2.30498 551.25209 DYNA INTERN> 77.51636 117.71679 0.00000 34.80167 43.64532 DYNA EXTERN> -173.04730 -473.98496 0.00000 -270.96836 0.00000 DYNA PRESS> 0.00000 -367.50139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.48838 236.83210 -644.32048 286.83354 DYNA PROP> 20.52767 -405.90099 243.14244 1.58739 551.25209 DYNA INTERN> 77.51636 117.71679 0.00000 34.80167 43.64532 DYNA EXTERN> -173.04730 -473.98496 0.00000 -270.96836 0.00000 DYNA PRESS> 0.00000 -367.50139 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 -406.93248 243.55340 -650.48588 294.97388 DYNA PROP> 21.05650 -405.28461 250.26763 1.64787 523.28853 DYNA INTERN> 89.99331 109.00484 0.00000 28.70318 34.40234 DYNA EXTERN> -164.81992 -475.08121 0.00000 -272.68842 0.00000 DYNA PRESS> 0.00000 -348.85902 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 -407.66741 238.61994 -646.28735 288.99884 DYNA PROP> 20.40188 -405.49155 245.04874 2.17586 7.72558 DYNA INTERN> 80.37306 112.47235 0.00000 35.14736 29.82538 DYNA EXTERN> -151.85320 -481.60752 0.00000 -270.64477 0.00000 DYNA PRESS> 0.00000 -5.15039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.66741 238.61994 -646.28735 288.99884 DYNA PROP> 20.40188 -406.22591 245.04874 1.44150 7.72558 DYNA INTERN> 80.37306 112.47235 0.00000 35.14736 29.82538 DYNA EXTERN> -151.85320 -481.60752 0.00000 -270.64477 0.00000 DYNA PRESS> 0.00000 -5.15039 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 -407.44339 235.46217 -642.90556 285.17438 DYNA PROP> 20.97791 -405.45580 242.10295 1.98759 -13.38988 DYNA INTERN> 76.75575 122.79231 0.00000 33.02302 33.54013 DYNA EXTERN> -156.26057 -480.24005 0.00000 -272.51615 0.00000 DYNA PRESS> 0.00000 8.92659 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 -407.17840 245.49326 -652.67166 297.32330 DYNA PROP> 20.77476 -405.12241 251.93936 2.05599 235.21674 DYNA INTERN> 83.09319 108.07043 0.00000 26.85630 28.59969 DYNA EXTERN> -147.96863 -484.22293 0.00000 -267.09972 0.00000 DYNA PRESS> 0.00000 -156.81116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.17840 245.49326 -652.67166 297.32330 DYNA PROP> 20.77476 -405.84940 251.93936 1.32900 235.21674 DYNA INTERN> 83.09319 108.07043 0.00000 26.85630 28.59969 DYNA EXTERN> -147.96863 -484.22293 0.00000 -267.09972 0.00000 DYNA PRESS> 0.00000 -156.81116 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 -407.51198 234.62374 -642.13572 284.15894 DYNA PROP> 20.01958 -405.11591 240.91165 2.39607 158.36904 DYNA INTERN> 75.27495 108.96718 0.00000 37.18307 35.64836 DYNA EXTERN> -148.14193 -482.90946 0.00000 -268.15789 0.00000 DYNA PRESS> 0.00000 -105.57936 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 -407.70449 251.14084 -658.84533 304.16322 DYNA PROP> 20.17080 -405.04565 257.27563 2.65884 81.89943 DYNA INTERN> 73.94474 105.22913 0.00000 30.03767 32.07526 DYNA EXTERN> -152.34210 -483.06463 0.00000 -264.72539 0.00000 DYNA PRESS> 0.00000 -54.59962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.70449 251.14084 -658.84533 304.16322 DYNA PROP> 20.17080 -405.33264 257.27563 2.37185 81.89943 DYNA INTERN> 73.94474 105.22913 0.00000 30.03767 32.07526 DYNA EXTERN> -152.34210 -483.06463 0.00000 -264.72539 0.00000 DYNA PRESS> 0.00000 -54.59962 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 -407.74518 256.36853 -664.11371 310.49461 DYNA PROP> 20.48231 -405.28316 262.77771 2.46203 663.85297 DYNA INTERN> 83.97745 99.31783 0.00000 34.27483 31.66158 DYNA EXTERN> -163.17676 -479.03158 0.00000 -271.13707 0.00000 DYNA PRESS> 0.00000 -442.56865 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 -407.60643 233.06743 -640.67386 282.27405 DYNA PROP> 20.79316 -405.44483 239.76792 2.16160 508.58740 DYNA INTERN> 77.91944 117.04982 0.00000 37.91161 28.79978 DYNA EXTERN> -153.81209 -477.43243 0.00000 -271.11001 0.00000 DYNA PRESS> 0.00000 -339.05827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.45219 244.21472 -651.66691 295.77482 AVER PROP> 20.31421 -405.30828 250.64984 2.14391 246.20578 AVER INTERN> 77.84205 109.25188 0.00000 35.39069 34.98809 AVER EXTERN> -158.85703 -479.88643 0.00000 -270.39615 0.00000 AVER PRESS> 0.00000 -164.13718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1480.00000 0.33954 8.18421 8.37950 9.91211 FLUC PROP> 0.55121 0.12058 8.01071 0.34459 265.52422 FLUC INTERN> 5.65940 6.76546 0.00000 4.41120 3.88684 FLUC EXTERN> 7.11892 6.45391 0.00000 2.36898 0.00000 FLUC PRESS> 0.00000 177.01615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.06538898E-05 7.06538898E-05 E AT STEP 0 : -405.34364 -405.34364 CORR. COEFFICIENT : 0.16914580 0.16914580 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.60643 233.06743 -640.67386 282.27405 DYNA PROP> 20.79316 -407.73974 239.76792 -0.13331 508.58740 DYNA INTERN> 77.91944 117.04982 0.00000 37.91161 28.79978 DYNA EXTERN> -153.81209 -477.43243 0.00000 -271.11001 0.00000 DYNA PRESS> 0.00000 -339.05827 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 -407.81836 244.83505 -652.65341 296.52612 DYNA PROP> 21.17714 -405.53216 251.71407 2.28620 694.89865 DYNA INTERN> 87.75625 106.96981 0.00000 38.04052 33.38957 DYNA EXTERN> -162.96396 -479.82422 0.00000 -276.02138 0.00000 DYNA PRESS> 0.00000 -463.26577 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 -408.06374 249.14361 -657.20735 301.74433 DYNA PROP> 19.92695 -405.30443 255.43724 2.75931 -40.22809 DYNA INTERN> 66.51686 108.87504 0.00000 39.79603 28.66197 DYNA EXTERN> -149.43802 -481.22682 0.00000 -270.39242 0.00000 DYNA PRESS> 0.00000 26.81873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.06374 249.14361 -657.20735 301.74433 DYNA PROP> 19.92695 -404.76302 255.43724 3.30072 -40.22809 DYNA INTERN> 66.51686 108.87504 0.00000 39.79603 28.66197 DYNA EXTERN> -149.43802 -481.22682 0.00000 -270.39242 0.00000 DYNA PRESS> 0.00000 26.81873 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 -407.56682 249.82011 -657.38692 302.56365 DYNA PROP> 20.42159 -405.23287 256.26435 2.33395 130.49737 DYNA INTERN> 71.72205 116.48541 0.00000 35.61485 36.92484 DYNA EXTERN> -168.35263 -479.09364 0.00000 -270.68781 0.00000 DYNA PRESS> 0.00000 -86.99825 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 -406.76641 231.85923 -638.62564 280.81076 DYNA PROP> 21.56487 -405.28765 239.11332 1.47876 360.25201 DYNA INTERN> 88.82584 105.65828 0.00000 39.46183 42.76170 DYNA EXTERN> -166.08070 -477.38650 0.00000 -271.86607 0.00000 DYNA PRESS> 0.00000 -240.16801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76641 231.85923 -638.62564 280.81076 DYNA PROP> 21.56487 -403.14242 239.11332 3.62400 360.25201 DYNA INTERN> 88.82584 105.65828 0.00000 39.46183 42.76170 DYNA EXTERN> -166.08070 -477.38650 0.00000 -271.86607 0.00000 DYNA PRESS> 0.00000 -240.16801 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 -408.04852 250.13845 -658.18697 302.94921 DYNA PROP> 19.66695 -405.19759 256.12765 2.85093 137.45896 DYNA INTERN> 70.48358 113.40973 0.00000 33.92825 31.58861 DYNA EXTERN> -175.24160 -463.42231 0.00000 -268.93323 0.00000 DYNA PRESS> 0.00000 -91.63930 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 -407.51020 256.90518 -664.41538 311.14457 DYNA PROP> 21.74383 -405.43871 263.88660 2.07149 416.78586 DYNA INTERN> 87.00173 98.47808 0.00000 32.74590 31.83213 DYNA EXTERN> -160.63090 -486.45146 0.00000 -267.39085 0.00000 DYNA PRESS> 0.00000 -277.85724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.51020 256.90518 -664.41538 311.14457 DYNA PROP> 21.74383 -406.82213 263.88660 0.68807 416.78586 DYNA INTERN> 87.00173 98.47808 0.00000 32.74590 31.83213 DYNA EXTERN> -160.63090 -486.45146 0.00000 -267.39085 0.00000 DYNA PRESS> 0.00000 -277.85724 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 -407.11796 228.53258 -635.65054 276.78177 DYNA PROP> 21.45608 -405.45896 235.75588 1.65900 82.15927 DYNA INTERN> 83.33351 105.59480 0.00000 31.62410 49.25925 DYNA EXTERN> -157.60382 -482.30256 0.00000 -265.55582 0.00000 DYNA PRESS> 0.00000 -54.77285 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 -407.39865 237.14050 -644.53915 287.20705 DYNA PROP> 20.95811 -405.38066 244.05701 2.01799 427.24045 DYNA INTERN> 76.93312 102.95646 0.00000 49.48449 36.72611 DYNA EXTERN> -156.95077 -484.59959 0.00000 -269.08898 0.00000 DYNA PRESS> 0.00000 -284.82697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39865 237.14050 -644.53915 287.20705 DYNA PROP> 20.95811 -407.17879 244.05701 0.21986 427.24045 DYNA INTERN> 76.93312 102.95646 0.00000 49.48449 36.72611 DYNA EXTERN> -156.95077 -484.59959 0.00000 -269.08898 0.00000 DYNA PRESS> 0.00000 -284.82697 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 -407.52394 251.07069 -658.59463 304.07826 DYNA PROP> 20.85754 -405.31191 257.81355 2.21203 248.70218 DYNA INTERN> 81.26236 89.75426 0.00000 46.93878 29.90374 DYNA EXTERN> -160.84780 -478.35649 0.00000 -267.24948 0.00000 DYNA PRESS> 0.00000 -165.80145 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 -408.81880 273.67676 -682.49556 331.45706 DYNA PROP> 19.18095 -405.37534 279.43123 3.44347 304.26429 DYNA INTERN> 72.33248 91.96055 0.00000 34.80805 31.81824 DYNA EXTERN> -165.29590 -479.90060 0.00000 -268.21839 0.00000 DYNA PRESS> 0.00000 -202.84286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.59281 244.25996 -651.85277 295.82961 AVER PROP> 20.74812 -405.36205 250.94746 2.23075 244.28997 AVER INTERN> 77.99054 105.49447 0.00000 39.37678 35.01805 AVER EXTERN> -160.92224 -479.14571 0.00000 -269.66465 0.00000 AVER PRESS> 0.00000 -162.85998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1482.00000 0.37028 9.35991 9.57802 11.33603 FLUC PROP> 0.62237 0.08772 9.17212 0.39037 280.54829 FLUC INTERN> 6.28061 7.30769 0.00000 4.65812 3.77850 FLUC EXTERN> 6.89921 7.36995 0.00000 3.12566 0.00000 FLUC PRESS> 0.00000 187.03219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.39063267E-05 6.39063267E-05 E AT STEP 0 : -405.39404 -405.39404 CORR. COEFFICIENT : 0.21031702 0.21031702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.81880 273.67676 -682.49556 331.45706 DYNA PROP> 19.18095 -406.66963 279.43123 2.14918 304.26429 DYNA INTERN> 72.33248 91.96055 0.00000 34.80805 31.81824 DYNA EXTERN> -165.29590 -479.90060 0.00000 -268.21839 0.00000 DYNA PRESS> 0.00000 -202.84286 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 -407.99241 246.72936 -654.72177 298.82036 DYNA PROP> 21.27568 -405.53337 253.40111 2.45904 -184.13100 DYNA INTERN> 83.06723 101.10987 0.00000 36.47546 35.13187 DYNA EXTERN> -165.73015 -471.01092 0.00000 -273.76513 0.00000 DYNA PRESS> 0.00000 122.75400 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 -407.77024 231.87385 -639.64409 280.82847 DYNA PROP> 21.14722 -405.54141 238.83663 2.22884 -62.84938 DYNA INTERN> 76.58433 110.78392 0.00000 41.43774 36.39568 DYNA EXTERN> -159.54462 -471.74385 0.00000 -273.55729 0.00000 DYNA PRESS> 0.00000 41.89959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.77024 231.87385 -639.64409 280.82847 DYNA PROP> 21.14722 -407.75610 238.83663 0.01414 -62.84938 DYNA INTERN> 76.58433 110.78392 0.00000 41.43774 36.39568 DYNA EXTERN> -159.54462 -471.74385 0.00000 -273.55729 0.00000 DYNA PRESS> 0.00000 41.89959 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 -407.51784 250.18220 -657.70004 303.00219 DYNA PROP> 20.89883 -405.33293 257.13269 2.18492 277.52182 DYNA INTERN> 78.38024 112.39296 0.00000 29.12098 34.53212 DYNA EXTERN> -171.57949 -467.03465 0.00000 -273.51221 0.00000 DYNA PRESS> 0.00000 -185.01455 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 -407.68653 244.70604 -652.39257 296.36988 DYNA PROP> 21.17093 -405.28293 251.56254 2.40360 907.22215 DYNA INTERN> 86.01563 99.08106 0.00000 32.59268 33.32929 DYNA EXTERN> -160.01812 -474.20394 0.00000 -269.18917 0.00000 DYNA PRESS> 0.00000 -604.81477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68653 244.70604 -652.39257 296.36988 DYNA PROP> 21.17093 -405.75889 251.56254 1.92764 907.22215 DYNA INTERN> 86.01563 99.08106 0.00000 32.59268 33.32929 DYNA EXTERN> -160.01812 -474.20394 0.00000 -269.18917 0.00000 DYNA PRESS> 0.00000 -604.81477 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 -406.78609 227.66303 -634.44912 275.72864 DYNA PROP> 22.80401 -405.39419 235.61186 1.39189 734.99493 DYNA INTERN> 99.97341 108.85430 0.00000 29.55998 33.39198 DYNA EXTERN> -163.83024 -471.25391 0.00000 -271.14464 0.00000 DYNA PRESS> 0.00000 -489.99662 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 -407.89985 251.03819 -658.93804 304.03890 DYNA PROP> 21.02998 -405.29704 257.83923 2.60281 654.84242 DYNA INTERN> 83.12799 90.95764 0.00000 36.16976 36.18005 DYNA EXTERN> -147.14526 -487.09846 0.00000 -271.12976 0.00000 DYNA PRESS> 0.00000 -436.56161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.89985 251.03819 -658.93804 304.03890 DYNA PROP> 21.02998 -407.46571 257.83923 0.43415 654.84242 DYNA INTERN> 83.12799 90.95764 0.00000 36.16976 36.18005 DYNA EXTERN> -147.14526 -487.09846 0.00000 -271.12976 0.00000 DYNA PRESS> 0.00000 -436.56161 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 -408.10422 261.59971 -669.70393 316.83023 DYNA PROP> 21.14606 -405.44321 268.51153 2.66101 771.38275 DYNA INTERN> 81.02804 106.42501 0.00000 36.10027 41.03006 DYNA EXTERN> -170.77148 -490.33310 0.00000 -273.18273 0.00000 DYNA PRESS> 0.00000 -514.25517 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 -407.75557 245.63609 -653.39166 297.49627 DYNA PROP> 21.05253 -405.37906 253.03855 2.37651 -269.54713 DYNA INTERN> 76.65741 115.65499 0.00000 37.64895 38.09597 DYNA EXTERN> -153.28274 -501.15258 0.00000 -267.01366 0.00000 DYNA PRESS> 0.00000 179.69809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.75557 245.63609 -653.39166 297.49627 DYNA PROP> 21.05253 -404.48990 253.03855 3.26567 -269.54713 DYNA INTERN> 76.65741 115.65499 0.00000 37.64895 38.09597 DYNA EXTERN> -153.28274 -501.15258 0.00000 -267.01366 0.00000 DYNA PRESS> 0.00000 179.69809 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 -407.71844 242.71025 -650.42869 293.95271 DYNA PROP> 21.81267 -405.58654 250.39996 2.13190 458.66559 DYNA INTERN> 79.59296 125.85469 0.00000 39.97748 25.45218 DYNA EXTERN> -157.85666 -495.70455 0.00000 -267.74479 0.00000 DYNA PRESS> 0.00000 -305.77706 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 -408.21009 258.49917 -666.70926 313.07509 DYNA PROP> 20.72854 -405.53700 265.64136 2.67310 281.31497 DYNA INTERN> 75.94496 108.71172 0.00000 36.73820 31.58447 DYNA EXTERN> -166.57823 -482.00562 0.00000 -271.10475 0.00000 DYNA PRESS> 0.00000 -187.54331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.75845 246.63581 -654.39427 298.70707 AVER PROP> 21.30916 -405.41064 253.68342 2.34781 253.87844 AVER INTERN> 80.35968 106.03018 0.00000 35.25489 34.93002 AVER EXTERN> -159.36343 -481.29716 0.00000 -270.30845 0.00000 AVER PRESS> 0.00000 -169.25229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1484.00000 0.43901 8.69060 8.98615 10.52541 FLUC PROP> 0.73867 0.12275 8.45420 0.45734 270.99688 FLUC INTERN> 6.70546 6.57541 0.00000 4.24368 4.10449 FLUC EXTERN> 6.17378 9.88752 0.00000 2.97085 0.00000 FLUC PRESS> 0.00000 180.66459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.97368751E-05 -1.97368751E-05 E AT STEP 0 : -405.40076 -405.40076 CORR. COEFFICIENT : -4.64154764E-02 -4.64154764E-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> 742000 1484.00000 -408.21009 258.49917 -666.70926 313.07509 DYNA PROP> 20.72854 -407.78003 265.64136 0.43007 281.31497 DYNA INTERN> 75.94496 108.71172 0.00000 36.73820 31.58447 DYNA EXTERN> -166.57823 -482.00562 0.00000 -271.10475 0.00000 DYNA PRESS> 0.00000 -187.54331 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 -407.42897 258.10658 -665.53555 312.59961 DYNA PROP> 21.75555 -405.34073 265.57534 2.08824 25.17026 DYNA INTERN> 78.91942 90.81709 0.00000 36.45599 46.92954 DYNA EXTERN> -157.31081 -494.48216 0.00000 -266.86463 0.00000 DYNA PRESS> 0.00000 -16.78017 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 -407.29011 243.03831 -650.32842 294.35004 DYNA PROP> 21.33235 -405.18895 250.31566 2.10116 48.46543 DYNA INTERN> 75.34147 104.73301 0.00000 40.96077 38.87705 DYNA EXTERN> -156.46118 -488.00294 0.00000 -265.77660 0.00000 DYNA PRESS> 0.00000 -32.31029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.29011 243.03831 -650.32842 294.35004 DYNA PROP> 21.33235 -404.68529 250.31566 2.60482 48.46543 DYNA INTERN> 75.34147 104.73301 0.00000 40.96077 38.87705 DYNA EXTERN> -156.46118 -488.00294 0.00000 -265.77660 0.00000 DYNA PRESS> 0.00000 -32.31029 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 -407.18724 247.01579 -654.20303 299.16727 DYNA PROP> 21.03905 -405.15510 254.13772 2.03214 320.57256 DYNA INTERN> 79.15215 106.25710 0.00000 32.42064 41.10586 DYNA EXTERN> -155.65129 -488.96036 0.00000 -268.52713 0.00000 DYNA PRESS> 0.00000 -213.71504 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 -407.93596 239.76571 -647.70167 290.38651 DYNA PROP> 20.22716 -405.05699 246.22844 2.87897 394.65471 DYNA INTERN> 68.52847 116.87248 0.00000 34.73310 37.21842 DYNA EXTERN> -151.42152 -483.66766 0.00000 -269.96497 0.00000 DYNA PRESS> 0.00000 -263.10314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.93596 239.76571 -647.70167 290.38651 DYNA PROP> 20.22716 -407.00558 246.22844 0.93038 394.65471 DYNA INTERN> 68.52847 116.87248 0.00000 34.73310 37.21842 DYNA EXTERN> -151.42152 -483.66766 0.00000 -269.96497 0.00000 DYNA PRESS> 0.00000 -263.10314 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 -407.71429 259.79229 -667.50658 314.64122 DYNA PROP> 20.59648 -405.27756 266.48300 2.43673 58.23624 DYNA INTERN> 69.78258 101.32452 0.00000 36.90275 37.71033 DYNA EXTERN> -154.49980 -486.97970 0.00000 -271.74726 0.00000 DYNA PRESS> 0.00000 -38.82416 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 -406.44314 223.30727 -629.75041 270.45326 DYNA PROP> 22.80952 -405.25972 231.50438 1.18342 2.41983 DYNA INTERN> 87.74886 117.23285 0.00000 43.16683 31.43549 DYNA EXTERN> -151.38224 -489.21364 0.00000 -268.73855 0.00000 DYNA PRESS> 0.00000 -1.61322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.44314 223.30727 -629.75041 270.45326 DYNA PROP> 22.80952 -402.94938 231.50438 3.49376 2.41983 DYNA INTERN> 87.74886 117.23285 0.00000 43.16683 31.43549 DYNA EXTERN> -151.38224 -489.21364 0.00000 -268.73855 0.00000 DYNA PRESS> 0.00000 -1.61322 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 -407.39305 241.76055 -649.15360 292.80251 DYNA PROP> 21.70589 -405.20095 249.11474 2.19209 412.72994 DYNA INTERN> 85.74092 100.15183 0.00000 40.48155 34.38547 DYNA EXTERN> -164.31648 -475.91186 0.00000 -269.68503 0.00000 DYNA PRESS> 0.00000 -275.15330 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 -407.45201 228.83989 -636.29190 277.15396 DYNA PROP> 21.63895 -405.51021 236.45605 1.94180 -85.17079 DYNA INTERN> 69.51864 122.56667 0.00000 39.32839 32.25749 DYNA EXTERN> -159.95671 -465.67709 0.00000 -274.32929 0.00000 DYNA PRESS> 0.00000 56.78053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.45201 228.83989 -636.29190 277.15396 DYNA PROP> 21.63895 -405.68624 236.45605 1.76576 -85.17079 DYNA INTERN> 69.51864 122.56667 0.00000 39.32839 32.25749 DYNA EXTERN> -159.95671 -465.67709 0.00000 -274.32929 0.00000 DYNA PRESS> 0.00000 56.78053 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 -407.30697 234.22395 -641.53093 283.67474 DYNA PROP> 22.15764 -405.48832 242.05913 1.81865 452.30205 DYNA INTERN> 92.79956 115.03030 0.00000 25.15797 32.53299 DYNA EXTERN> -166.43039 -466.57848 0.00000 -274.04288 0.00000 DYNA PRESS> 0.00000 -301.53470 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 -407.32995 241.39602 -648.72596 292.36101 DYNA PROP> 22.01296 -405.42000 249.12130 1.90994 636.38998 DYNA INTERN> 88.77157 114.26756 0.00000 24.87234 30.36835 DYNA EXTERN> -156.83926 -476.46181 0.00000 -273.70471 0.00000 DYNA PRESS> 0.00000 -424.25999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.59871 244.16508 -651.76380 295.71470 AVER PROP> 21.24631 -405.22723 251.27702 2.37149 249.11808 AVER INTERN> 79.88879 107.44129 0.00000 34.75463 35.28167 AVER EXTERN> -157.18388 -481.85025 0.00000 -270.09603 0.00000 AVER PRESS> 0.00000 -166.07872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1486.00000 0.47844 8.33885 8.59818 10.09940 FLUC PROP> 0.69207 0.15526 8.05489 0.48689 223.27938 FLUC INTERN> 6.05081 7.24969 0.00000 4.78843 4.02077 FLUC EXTERN> 6.22823 7.42916 0.00000 2.63038 0.00000 FLUC PRESS> 0.00000 148.85292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93192875E-04 -1.93192875E-04 E AT STEP 0 : -405.13053 -405.13053 CORR. COEFFICIENT : -0.35920926 -0.35920926 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.32995 241.39602 -648.72596 292.36101 DYNA PROP> 22.01296 -402.70921 249.12130 4.62073 636.38998 DYNA INTERN> 88.77157 114.26756 0.00000 24.87234 30.36835 DYNA EXTERN> -156.83926 -476.46181 0.00000 -273.70471 0.00000 DYNA PRESS> 0.00000 -424.25999 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 -407.41153 258.32696 -665.73848 312.86652 DYNA PROP> 21.78404 -405.48767 266.12347 1.92386 -232.08020 DYNA INTERN> 81.76958 103.33055 0.00000 26.80697 27.43472 DYNA EXTERN> -152.85309 -485.54078 0.00000 -266.68644 0.00000 DYNA PRESS> 0.00000 154.72013 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 -407.81704 249.22624 -657.04328 301.84440 DYNA PROP> 21.24381 -405.27577 256.50151 2.54127 629.73908 DYNA INTERN> 82.47773 115.19113 0.00000 23.57963 31.11276 DYNA EXTERN> -155.15463 -482.59812 0.00000 -271.65177 0.00000 DYNA PRESS> 0.00000 -419.82605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.81704 249.22624 -657.04328 301.84440 DYNA PROP> 21.24381 -405.47967 256.50151 2.33736 629.73908 DYNA INTERN> 82.47773 115.19113 0.00000 23.57963 31.11276 DYNA EXTERN> -155.15463 -482.59812 0.00000 -271.65177 0.00000 DYNA PRESS> 0.00000 -419.82605 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 -407.89238 241.26286 -649.15524 292.19974 DYNA PROP> 21.26855 -405.37087 248.54678 2.52151 654.55070 DYNA INTERN> 86.63661 108.30637 0.00000 40.62355 31.12277 DYNA EXTERN> -157.51340 -481.40722 0.00000 -276.92392 0.00000 DYNA PRESS> 0.00000 -436.36713 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 -408.09256 239.89241 -647.98497 290.53995 DYNA PROP> 21.75032 -405.19752 246.86442 2.89505 494.43876 DYNA INTERN> 90.38122 99.27439 0.00000 29.72123 35.78671 DYNA EXTERN> -148.65379 -483.49250 0.00000 -271.00223 0.00000 DYNA PRESS> 0.00000 -329.62584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.09256 239.89241 -647.98497 290.53995 DYNA PROP> 21.75032 -406.01621 246.86442 2.07636 494.43876 DYNA INTERN> 90.38122 99.27439 0.00000 29.72123 35.78671 DYNA EXTERN> -148.65379 -483.49250 0.00000 -271.00223 0.00000 DYNA PRESS> 0.00000 -329.62584 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 -408.11663 244.58500 -652.70163 296.22328 DYNA PROP> 21.41089 -405.20487 251.59485 2.91176 385.99784 DYNA INTERN> 80.65749 114.86980 0.00000 31.64256 39.14870 DYNA EXTERN> -154.61577 -492.79625 0.00000 -271.60816 0.00000 DYNA PRESS> 0.00000 -257.33190 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 -408.18571 244.69497 -652.88068 296.35646 DYNA PROP> 21.23450 -405.21138 251.58805 2.97433 -87.15819 DYNA INTERN> 78.82227 105.90453 0.00000 29.85863 40.27129 DYNA EXTERN> -147.28532 -489.74449 0.00000 -270.70758 0.00000 DYNA PRESS> 0.00000 58.10546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.18571 244.69497 -652.88068 296.35646 DYNA PROP> 21.23450 -406.66300 251.58805 1.52271 -87.15819 DYNA INTERN> 78.82227 105.90453 0.00000 29.85863 40.27129 DYNA EXTERN> -147.28532 -489.74449 0.00000 -270.70758 0.00000 DYNA PRESS> 0.00000 58.10546 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 -407.68200 252.53503 -660.21703 305.85176 DYNA PROP> 22.25523 -405.38417 260.13536 2.29783 285.26570 DYNA INTERN> 90.08584 101.49660 0.00000 35.16425 32.60592 DYNA EXTERN> -166.53647 -480.69952 0.00000 -272.33364 0.00000 DYNA PRESS> 0.00000 -190.17714 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 -407.58538 241.16970 -648.75508 292.08692 DYNA PROP> 21.85300 -405.21017 248.67299 2.37521 234.79230 DYNA INTERN> 83.37243 116.38087 0.00000 29.38867 41.02273 DYNA EXTERN> -163.70196 -483.01310 0.00000 -272.20472 0.00000 DYNA PRESS> 0.00000 -156.52820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.58538 241.16970 -648.75508 292.08692 DYNA PROP> 21.85300 -405.42725 248.67299 2.15814 234.79230 DYNA INTERN> 83.37243 116.38087 0.00000 29.38867 41.02273 DYNA EXTERN> -163.70196 -483.01310 0.00000 -272.20472 0.00000 DYNA PRESS> 0.00000 -156.52820 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 -407.22194 253.20888 -660.43082 306.66789 DYNA PROP> 22.30621 -405.33340 261.13399 1.88854 470.56404 DYNA INTERN> 97.23378 106.55776 0.00000 28.44434 25.93205 DYNA EXTERN> -160.82131 -488.71908 0.00000 -269.05835 0.00000 DYNA PRESS> 0.00000 -313.70936 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 -408.11872 253.09547 -661.21419 306.53053 DYNA PROP> 20.99398 -405.29240 260.23642 2.82631 -398.64266 DYNA INTERN> 76.65408 107.51943 0.00000 31.04366 34.63762 DYNA EXTERN> -155.76985 -486.03598 0.00000 -269.26316 0.00000 DYNA PRESS> 0.00000 265.76177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.75641 245.50189 -653.25829 297.33374 AVER PROP> 21.52203 -405.30013 252.87124 2.45628 257.05504 AVER INTERN> 82.72060 111.35496 0.00000 31.50509 34.16588 AVER EXTERN> -157.35295 -484.18433 0.00000 -271.46755 0.00000 AVER PRESS> 0.00000 -171.37003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1488.00000 0.41541 8.88222 9.11156 10.75748 FLUC PROP> 0.60123 0.10347 8.66589 0.44951 312.23601 FLUC INTERN> 5.86870 7.70212 0.00000 3.89161 4.17874 FLUC EXTERN> 7.21140 6.14494 0.00000 2.65259 0.00000 FLUC PRESS> 0.00000 208.15734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.16121085E-04 2.16121085E-04 E AT STEP 0 : -405.40830 -405.40830 CORR. COEFFICIENT : 0.60298094 0.60298094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.11872 253.09547 -661.21419 306.53053 DYNA PROP> 20.99398 -405.58480 260.23642 2.53392 -398.64266 DYNA INTERN> 76.65408 107.51943 0.00000 31.04366 34.63762 DYNA EXTERN> -155.76985 -486.03598 0.00000 -269.26316 0.00000 DYNA PRESS> 0.00000 265.76177 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 -407.29844 230.57890 -637.87734 279.26012 DYNA PROP> 22.32674 -405.26537 238.68890 2.03307 427.23303 DYNA INTERN> 86.81860 118.48178 0.00000 29.84739 37.82032 DYNA EXTERN> -159.92793 -478.30929 0.00000 -272.60822 0.00000 DYNA PRESS> 0.00000 -284.82202 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 -407.56858 241.44188 -649.01046 292.41656 DYNA PROP> 22.29272 -405.23873 249.36969 2.32985 195.66863 DYNA INTERN> 91.46105 111.86128 0.00000 38.95688 25.41511 DYNA EXTERN> -158.88984 -490.53617 0.00000 -267.27878 0.00000 DYNA PRESS> 0.00000 -130.44575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.56858 241.44188 -649.01046 292.41656 DYNA PROP> 22.29272 -405.98560 249.36969 1.58298 195.66863 DYNA INTERN> 91.46105 111.86128 0.00000 38.95688 25.41511 DYNA EXTERN> -158.88984 -490.53617 0.00000 -267.27878 0.00000 DYNA PRESS> 0.00000 -130.44575 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 -407.50640 240.24878 -647.75517 290.97156 DYNA PROP> 22.92310 -405.21459 248.33633 2.29181 -40.54088 DYNA INTERN> 88.35325 113.62814 0.00000 38.66013 27.31373 DYNA EXTERN> -155.53047 -487.50638 0.00000 -272.67357 0.00000 DYNA PRESS> 0.00000 27.02725 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 -406.96565 238.61717 -645.58282 288.99548 DYNA PROP> 22.86033 -405.13785 247.14722 1.82780 382.70074 DYNA INTERN> 93.00527 106.53165 0.00000 39.21676 33.28728 DYNA EXTERN> -159.35946 -486.54175 0.00000 -271.72257 0.00000 DYNA PRESS> 0.00000 -255.13383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.96565 238.61717 -645.58282 288.99548 DYNA PROP> 22.86033 -403.86425 247.14722 3.10140 382.70074 DYNA INTERN> 93.00527 106.53165 0.00000 39.21676 33.28728 DYNA EXTERN> -159.35946 -486.54175 0.00000 -271.72257 0.00000 DYNA PRESS> 0.00000 -255.13383 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 -407.58362 247.42679 -655.01041 299.66504 DYNA PROP> 21.67928 -405.10921 255.09299 2.47442 222.81304 DYNA INTERN> 86.09389 114.37562 0.00000 30.16817 35.42887 DYNA EXTERN> -154.80004 -494.17793 0.00000 -272.09899 0.00000 DYNA PRESS> 0.00000 -148.54203 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 -407.38310 241.47057 -648.85367 292.45130 DYNA PROP> 22.50708 -405.00660 249.35077 2.37651 55.53482 DYNA INTERN> 93.36946 108.38302 0.00000 40.41772 29.12318 DYNA EXTERN> -155.71170 -494.58494 0.00000 -269.85040 0.00000 DYNA PRESS> 0.00000 -37.02321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.38310 241.47057 -648.85367 292.45130 DYNA PROP> 22.50708 -403.36687 249.35077 4.01623 55.53482 DYNA INTERN> 93.36946 108.38302 0.00000 40.41772 29.12318 DYNA EXTERN> -155.71170 -494.58494 0.00000 -269.85040 0.00000 DYNA PRESS> 0.00000 -37.02321 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 -407.50221 230.81269 -638.31491 279.54328 DYNA PROP> 22.62433 -405.00630 238.63340 2.49591 0.08762 DYNA INTERN> 89.42383 111.11393 0.00000 32.79913 46.27452 DYNA EXTERN> -166.62481 -481.63817 0.00000 -269.66335 0.00000 DYNA PRESS> 0.00000 -0.05841 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 -408.46411 250.49903 -658.96314 303.38591 DYNA PROP> 21.32670 -404.93880 257.36686 3.52532 285.83047 DYNA INTERN> 91.19644 102.25982 0.00000 36.93450 34.43943 DYNA EXTERN> -169.48709 -485.55668 0.00000 -268.74958 0.00000 DYNA PRESS> 0.00000 -190.55365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.46411 250.49903 -658.96314 303.38591 DYNA PROP> 21.32670 -405.60094 257.36686 2.86318 285.83047 DYNA INTERN> 91.19644 102.25982 0.00000 36.93450 34.43943 DYNA EXTERN> -169.48709 -485.55668 0.00000 -268.74958 0.00000 DYNA PRESS> 0.00000 -190.55365 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 -407.86211 253.12642 -660.98853 306.56801 DYNA PROP> 21.67699 -405.30691 260.65968 2.55519 152.13264 DYNA INTERN> 79.08310 109.37881 0.00000 32.63311 33.63566 DYNA EXTERN> -159.28862 -490.10637 0.00000 -266.32422 0.00000 DYNA PRESS> 0.00000 -101.42176 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 -408.31332 247.71085 -656.02417 300.00908 DYNA PROP> 21.36246 -405.14411 254.78405 3.16920 298.04929 DYNA INTERN> 82.63781 118.34666 0.00000 26.96036 34.56306 DYNA EXTERN> -159.26325 -493.29478 0.00000 -265.97402 0.00000 DYNA PRESS> 0.00000 -198.69952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.70716 244.61544 -652.32260 296.26014 AVER PROP> 22.11851 -405.13315 252.33658 2.57401 256.77008 AVER INTERN> 87.15388 108.52278 0.00000 35.02487 33.99817 AVER EXTERN> -160.76852 -486.33978 0.00000 -269.91400 0.00000 AVER PRESS> 0.00000 -171.18005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1490.00000 0.46203 8.12251 8.44503 9.83739 FLUC PROP> 0.72325 0.11824 7.80958 0.49731 252.94788 FLUC INTERN> 6.90049 6.92432 0.00000 4.15485 3.91665 FLUC EXTERN> 6.48182 4.78428 0.00000 1.98643 0.00000 FLUC PRESS> 0.00000 168.63192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38032159E-04 1.38032159E-04 E AT STEP 0 : -405.20224 -405.20224 CORR. COEFFICIENT : 0.33699884 0.33699884 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.31332 247.71085 -656.02417 300.00908 DYNA PROP> 21.36246 -405.18047 254.78405 3.13284 298.04929 DYNA INTERN> 82.63781 118.34666 0.00000 26.96036 34.56306 DYNA EXTERN> -159.26325 -493.29478 0.00000 -265.97402 0.00000 DYNA PRESS> 0.00000 -198.69952 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 -407.82897 251.95939 -659.78836 305.15460 DYNA PROP> 21.30554 -405.16243 259.35264 2.66653 223.10605 DYNA INTERN> 85.28872 107.41109 0.00000 43.03670 32.28884 DYNA EXTERN> -167.86632 -493.42821 0.00000 -266.51919 0.00000 DYNA PRESS> 0.00000 -148.73737 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 -408.17564 252.47957 -660.65521 305.78459 DYNA PROP> 21.35983 -405.09887 259.74781 3.07677 369.71642 DYNA INTERN> 85.22290 108.12578 0.00000 29.14459 41.42101 DYNA EXTERN> -172.40652 -484.89210 0.00000 -267.27087 0.00000 DYNA PRESS> 0.00000 -246.47762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.17564 252.47957 -660.65521 305.78459 DYNA PROP> 21.35983 -403.98152 259.74781 4.19413 369.71642 DYNA INTERN> 85.22290 108.12578 0.00000 29.14459 41.42101 DYNA EXTERN> -172.40652 -484.89210 0.00000 -267.27087 0.00000 DYNA PRESS> 0.00000 -246.47762 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 -407.74528 235.91847 -643.66376 285.72702 DYNA PROP> 22.22534 -405.28132 243.70450 2.46396 -249.30479 DYNA INTERN> 87.85330 108.72118 0.00000 39.16666 35.04544 DYNA EXTERN> -159.32507 -484.90562 0.00000 -270.21966 0.00000 DYNA PRESS> 0.00000 166.20319 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 -408.47283 252.09864 -660.57147 305.32325 DYNA PROP> 21.01563 -405.18841 259.02383 3.28442 247.10966 DYNA INTERN> 88.78681 92.12425 0.00000 48.35009 31.50885 DYNA EXTERN> -170.32738 -477.03600 0.00000 -273.97809 0.00000 DYNA PRESS> 0.00000 -164.73977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.47283 252.09864 -660.57147 305.32325 DYNA PROP> 21.01563 -407.45696 259.02383 1.01587 247.10966 DYNA INTERN> 88.78681 92.12425 0.00000 48.35009 31.50885 DYNA EXTERN> -170.32738 -477.03600 0.00000 -273.97809 0.00000 DYNA PRESS> 0.00000 -164.73977 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 -407.91118 262.51497 -670.42615 317.93873 DYNA PROP> 21.66417 -405.03834 269.94053 2.87284 -166.60872 DYNA INTERN> 75.44641 95.78466 0.00000 35.45335 36.09308 DYNA EXTERN> -167.58296 -473.20113 0.00000 -272.41956 0.00000 DYNA PRESS> 0.00000 111.07248 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 -408.80686 257.98108 -666.78795 312.44762 DYNA PROP> 20.16966 -404.94133 264.55806 3.86554 341.90639 DYNA INTERN> 78.14349 101.78174 0.00000 37.28221 33.60059 DYNA EXTERN> -164.94309 -483.12705 0.00000 -269.52583 0.00000 DYNA PRESS> 0.00000 -227.93759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.80686 257.98108 -666.78795 312.44762 DYNA PROP> 20.16966 -408.59982 264.55806 0.20704 341.90639 DYNA INTERN> 78.14349 101.78174 0.00000 37.28221 33.60059 DYNA EXTERN> -164.94309 -483.12705 0.00000 -269.52583 0.00000 DYNA PRESS> 0.00000 -227.93759 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 -407.05895 248.74130 -655.80025 301.25708 DYNA PROP> 22.91915 -405.03201 257.00685 2.02694 233.66814 DYNA INTERN> 81.10225 104.90291 0.00000 34.41758 35.14091 DYNA EXTERN> -163.15885 -479.72412 0.00000 -268.48094 0.00000 DYNA PRESS> 0.00000 -155.77876 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 -407.62138 246.25149 -653.87288 298.24161 DYNA PROP> 22.09880 -404.94052 254.05027 2.68087 69.84000 DYNA INTERN> 96.32692 101.59250 0.00000 36.14649 35.52236 DYNA EXTERN> -174.11371 -478.75003 0.00000 -270.59741 0.00000 DYNA PRESS> 0.00000 -46.56000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.62138 246.25149 -653.87288 298.24161 DYNA PROP> 22.09880 -405.31926 254.05027 2.30212 69.84000 DYNA INTERN> 96.32692 101.59250 0.00000 36.14649 35.52236 DYNA EXTERN> -174.11371 -478.75003 0.00000 -270.59741 0.00000 DYNA PRESS> 0.00000 -46.56000 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 -407.03216 235.30856 -642.34072 284.98834 DYNA PROP> 22.99369 -404.98567 243.79864 2.04648 136.32603 DYNA INTERN> 88.45565 106.72790 0.00000 36.41702 36.02992 DYNA EXTERN> -149.38394 -491.39582 0.00000 -269.19144 0.00000 DYNA PRESS> 0.00000 -90.88402 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 -407.78491 247.70542 -655.49033 300.00250 DYNA PROP> 22.25317 -405.00919 255.72578 2.77571 430.31588 DYNA INTERN> 88.91677 100.70162 0.00000 36.13527 26.28450 DYNA EXTERN> -159.74981 -478.73865 0.00000 -269.04003 0.00000 DYNA PRESS> 0.00000 -286.87725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.67171 244.55773 -652.22943 296.19024 AVER PROP> 21.95245 -405.08975 252.30330 2.58195 273.65930 AVER INTERN> 85.27629 108.35921 0.00000 35.14477 34.70441 AVER EXTERN> -162.53242 -483.48188 0.00000 -269.69982 0.00000 AVER PRESS> 0.00000 -182.43953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1492.00000 0.56546 8.98144 9.38604 10.87765 FLUC PROP> 0.87102 0.14358 8.60646 0.61426 245.58270 FLUC INTERN> 7.40770 7.64103 0.00000 4.62475 4.14540 FLUC EXTERN> 7.55861 8.15147 0.00000 3.06494 0.00000 FLUC PRESS> 0.00000 163.72180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.47871998E-04 3.47871998E-04 E AT STEP 0 : -405.26386 -405.26386 CORR. COEFFICIENT : 0.69941056 0.69941056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.78491 247.70542 -655.49033 300.00250 DYNA PROP> 22.25317 -402.57930 255.72578 5.20561 430.31588 DYNA INTERN> 88.91677 100.70162 0.00000 36.13527 26.28450 DYNA EXTERN> -159.74981 -478.73865 0.00000 -269.04003 0.00000 DYNA PRESS> 0.00000 -286.87725 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 -406.91860 234.19705 -641.11564 283.64215 DYNA PROP> 22.95150 -405.04074 242.85525 1.87786 223.45551 DYNA INTERN> 86.58064 121.20457 0.00000 35.02971 36.40962 DYNA EXTERN> -176.16581 -480.38802 0.00000 -263.78634 0.00000 DYNA PRESS> 0.00000 -148.97034 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 -408.15844 254.80050 -662.95893 308.59553 DYNA PROP> 21.53892 -404.96939 262.07434 3.18905 319.40906 DYNA INTERN> 85.10831 100.09027 0.00000 36.94860 32.67721 DYNA EXTERN> -168.89590 -480.65036 0.00000 -268.23706 0.00000 DYNA PRESS> 0.00000 -212.93937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.15844 254.80050 -662.95893 308.59553 DYNA PROP> 21.53892 -407.25065 262.07434 0.90779 319.40906 DYNA INTERN> 85.10831 100.09027 0.00000 36.94860 32.67721 DYNA EXTERN> -168.89590 -480.65036 0.00000 -268.23706 0.00000 DYNA PRESS> 0.00000 -212.93937 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 -406.96352 229.03514 -635.99866 277.39043 DYNA PROP> 23.33265 -405.26333 237.55090 1.70019 398.66006 DYNA INTERN> 98.90532 108.62046 0.00000 39.25682 37.10002 DYNA EXTERN> -161.09882 -488.49329 0.00000 -270.28918 0.00000 DYNA PRESS> 0.00000 -265.77337 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 -407.59637 256.56434 -664.16071 310.73177 DYNA PROP> 22.25857 -405.04388 264.41983 2.55249 105.92358 DYNA INTERN> 88.09468 89.98311 0.00000 37.22249 30.97691 DYNA EXTERN> -141.94392 -500.55352 0.00000 -267.94046 0.00000 DYNA PRESS> 0.00000 -70.61572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.59637 256.56434 -664.16071 310.73177 DYNA PROP> 22.25857 -404.09354 264.41983 3.50282 105.92358 DYNA INTERN> 88.09468 89.98311 0.00000 37.22249 30.97691 DYNA EXTERN> -141.94392 -500.55352 0.00000 -267.94046 0.00000 DYNA PRESS> 0.00000 -70.61572 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 -407.75571 259.03724 -666.79294 313.72676 DYNA PROP> 21.49366 -405.05811 266.49584 2.69760 76.29713 DYNA INTERN> 74.94242 109.46873 0.00000 32.63249 33.27976 DYNA EXTERN> -152.29559 -496.24435 0.00000 -268.57640 0.00000 DYNA PRESS> 0.00000 -50.86476 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 -406.85032 233.29235 -640.14267 282.54645 DYNA PROP> 22.74753 -404.99062 241.60639 1.85971 174.44212 DYNA INTERN> 86.65120 104.68355 0.00000 39.63264 35.85496 DYNA EXTERN> -154.94619 -479.57204 0.00000 -272.44679 0.00000 DYNA PRESS> 0.00000 -116.29475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.85032 233.29235 -640.14267 282.54645 DYNA PROP> 22.74753 -405.44957 241.60639 1.40075 174.44212 DYNA INTERN> 86.65120 104.68355 0.00000 39.63264 35.85496 DYNA EXTERN> -154.94619 -479.57204 0.00000 -272.44679 0.00000 DYNA PRESS> 0.00000 -116.29475 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 -407.67772 248.60849 -656.28620 301.09622 DYNA PROP> 21.45296 -404.94690 256.07807 2.73082 102.23812 DYNA INTERN> 82.02010 121.35316 0.00000 27.57633 27.08221 DYNA EXTERN> -162.12771 -479.11138 0.00000 -273.07892 0.00000 DYNA PRESS> 0.00000 -68.15875 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 -407.06730 254.70010 -661.76740 308.47394 DYNA PROP> 22.45313 -405.08695 262.93132 1.98035 558.12740 DYNA INTERN> 89.61179 94.88759 0.00000 28.49679 38.00771 DYNA EXTERN> -161.34099 -479.18522 0.00000 -272.24507 0.00000 DYNA PRESS> 0.00000 -372.08493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.06730 254.70010 -661.76740 308.47394 DYNA PROP> 22.45313 -401.36116 262.93132 5.70614 558.12740 DYNA INTERN> 89.61179 94.88759 0.00000 28.49679 38.00771 DYNA EXTERN> -161.34099 -479.18522 0.00000 -272.24507 0.00000 DYNA PRESS> 0.00000 -372.08493 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 -406.87032 242.20600 -649.07632 293.34201 DYNA PROP> 22.49500 -405.04378 250.61644 1.82655 58.72755 DYNA INTERN> 87.09179 115.47221 0.00000 30.59333 35.59620 DYNA EXTERN> -156.86663 -488.69968 0.00000 -272.26353 0.00000 DYNA PRESS> 0.00000 -39.15170 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 -406.82682 248.12915 -654.95597 300.51569 DYNA PROP> 22.67030 -404.95296 256.44597 1.87386 482.80930 DYNA INTERN> 92.12473 104.41063 0.00000 31.45637 25.79768 DYNA EXTERN> -158.12807 -483.21133 0.00000 -267.40598 0.00000 DYNA PRESS> 0.00000 -321.87286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.57961 246.08321 -653.66282 298.03780 AVER PROP> 21.96633 -405.00465 253.81209 2.57496 237.83677 AVER INTERN> 85.20584 109.29577 0.00000 32.67671 32.75051 AVER EXTERN> -159.49600 -484.81424 0.00000 -269.28141 0.00000 AVER PRESS> 0.00000 -158.55785 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1494.00000 0.47603 8.74773 9.06958 10.59461 FLUC PROP> 0.67638 0.08597 8.45529 0.51483 249.39423 FLUC INTERN> 6.25072 7.68171 0.00000 4.18931 4.05242 FLUC EXTERN> 6.10810 7.47764 0.00000 3.08942 0.00000 FLUC PRESS> 0.00000 166.26282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.14407924E-05 9.14407924E-05 E AT STEP 0 : -405.05042 -405.05042 CORR. COEFFICIENT : 0.30703102 0.30703102 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.82682 248.12915 -654.95597 300.51569 DYNA PROP> 22.67030 -404.26133 256.44597 2.56549 482.80930 DYNA INTERN> 92.12473 104.41063 0.00000 31.45637 25.79768 DYNA EXTERN> -158.12807 -483.21133 0.00000 -267.40598 0.00000 DYNA PRESS> 0.00000 -321.87286 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 -407.19200 240.97611 -648.16811 291.85245 DYNA PROP> 22.15501 -405.03806 248.92052 2.15394 -77.23506 DYNA INTERN> 76.54035 118.12277 0.00000 33.44019 38.19564 DYNA EXTERN> -157.92142 -491.02115 0.00000 -265.52449 0.00000 DYNA PRESS> 0.00000 51.49004 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 -407.86479 246.25429 -654.11908 298.24500 DYNA PROP> 21.42556 -405.08080 253.64111 2.78399 71.13690 DYNA INTERN> 74.94348 107.66495 0.00000 39.17432 33.92321 DYNA EXTERN> -163.48499 -475.90547 0.00000 -270.43459 0.00000 DYNA PRESS> 0.00000 -47.42460 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> 747200 1494.40000 -407.86479 246.25429 -654.11908 298.24500 DYNA PROP> 21.42556 -404.38022 253.64111 3.48458 71.13690 DYNA INTERN> 74.94348 107.66495 0.00000 39.17432 33.92321 DYNA EXTERN> -163.48499 -475.90547 0.00000 -270.43459 0.00000 DYNA PRESS> 0.00000 -47.42460 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 -407.28529 247.11688 -654.40216 299.28970 DYNA PROP> 22.60624 -405.17833 255.02991 2.10695 195.58026 DYNA INTERN> 91.59034 101.08047 0.00000 39.32553 32.22536 DYNA EXTERN> -169.74239 -477.64432 0.00000 -271.23715 0.00000 DYNA PRESS> 0.00000 -130.38684 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 -407.24990 232.91036 -640.16026 282.08381 DYNA PROP> 22.39203 -405.07330 240.73763 2.17660 153.53289 DYNA INTERN> 88.52154 98.95736 0.00000 38.53713 41.70380 DYNA EXTERN> -158.55431 -478.93096 0.00000 -270.39480 0.00000 DYNA PRESS> 0.00000 -102.35526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24990 232.91036 -640.16026 282.08381 DYNA PROP> 22.39203 -404.99805 240.73763 2.25185 153.53289 DYNA INTERN> 88.52154 98.95736 0.00000 38.53713 41.70380 DYNA EXTERN> -158.55431 -478.93096 0.00000 -270.39480 0.00000 DYNA PRESS> 0.00000 -102.35526 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 -407.71505 239.68437 -647.39942 290.28800 DYNA PROP> 21.75035 -404.81258 246.94960 2.90247 290.97471 DYNA INTERN> 86.35347 102.58746 0.00000 39.50950 38.28872 DYNA EXTERN> -162.94146 -483.73920 0.00000 -267.45791 0.00000 DYNA PRESS> 0.00000 -193.98314 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 -407.63631 248.70894 -656.34525 301.21789 DYNA PROP> 21.02826 -404.81559 255.70711 2.82072 141.02174 DYNA INTERN> 79.52862 113.04859 0.00000 35.42152 35.42305 DYNA EXTERN> -165.89082 -485.55024 0.00000 -268.32598 0.00000 DYNA PRESS> 0.00000 -94.01449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.63631 248.70894 -656.34525 301.21789 DYNA PROP> 21.02826 -405.28143 255.70711 2.35488 141.02174 DYNA INTERN> 79.52862 113.04859 0.00000 35.42152 35.42305 DYNA EXTERN> -165.89082 -485.55024 0.00000 -268.32598 0.00000 DYNA PRESS> 0.00000 -94.01449 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 -407.53145 251.63704 -659.16849 304.76418 DYNA PROP> 21.11586 -404.75514 258.82051 2.77631 65.17026 DYNA INTERN> 80.53917 101.17850 0.00000 31.04121 32.61562 DYNA EXTERN> -153.66472 -490.21865 0.00000 -260.65961 0.00000 DYNA PRESS> 0.00000 -43.44684 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 -407.59187 246.26877 -653.86064 298.26253 DYNA PROP> 20.43173 -404.55994 252.89159 3.03193 336.30537 DYNA INTERN> 83.28385 107.26575 0.00000 28.43633 36.16199 DYNA EXTERN> -160.64075 -491.68306 0.00000 -256.68475 0.00000 DYNA PRESS> 0.00000 -224.20358 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.59187 246.26877 -653.86064 298.26253 DYNA PROP> 20.43173 -406.90899 252.89159 0.68289 336.30537 DYNA INTERN> 83.28385 107.26575 0.00000 28.43633 36.16199 DYNA EXTERN> -160.64075 -491.68306 0.00000 -256.68475 0.00000 DYNA PRESS> 0.00000 -224.20358 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 -407.18327 240.23800 -647.42127 290.95851 DYNA PROP> 22.26997 -404.86061 247.71766 2.32266 -218.08622 DYNA INTERN> 83.87732 103.54378 0.00000 37.51698 34.60165 DYNA EXTERN> -157.02263 -490.49114 0.00000 -259.44723 0.00000 DYNA PRESS> 0.00000 145.39081 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 -407.82705 254.55770 -662.38476 308.30148 DYNA PROP> 20.64549 -404.72926 261.31224 3.09779 472.61698 DYNA INTERN> 80.07160 97.59685 0.00000 30.54513 34.40159 DYNA EXTERN> -175.17449 -468.07698 0.00000 -261.74846 0.00000 DYNA PRESS> 0.00000 -315.07799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.40002 245.58430 -652.98432 297.43355 AVER PROP> 21.71148 -404.91656 253.03169 2.48346 239.96916 AVER INTERN> 82.67641 108.79036 0.00000 34.58187 33.74738 AVER EXTERN> -163.49429 -483.47232 0.00000 -265.81372 0.00000 AVER PRESS> 0.00000 -159.97944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1496.00000 0.43433 7.79837 8.06220 9.44480 FLUC PROP> 0.62151 0.16052 7.54679 0.42903 272.40500 FLUC INTERN> 6.10293 7.08752 0.00000 3.62281 4.28969 FLUC EXTERN> 6.16752 6.92882 0.00000 4.61941 0.00000 FLUC PRESS> 0.00000 181.60334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.33453539E-04 4.33453539E-04 E AT STEP 0 : -405.13350 -405.13350 CORR. COEFFICIENT : 0.77951315 0.77951315 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82705 254.55770 -662.38476 308.30148 DYNA PROP> 20.64549 -405.34794 261.31224 2.47911 472.61698 DYNA INTERN> 80.07160 97.59685 0.00000 30.54513 34.40159 DYNA EXTERN> -175.17449 -468.07698 0.00000 -261.74846 0.00000 DYNA PRESS> 0.00000 -315.07799 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 -406.77996 228.22244 -635.00241 276.40615 DYNA PROP> 22.31379 -404.73247 235.84718 2.04750 440.46229 DYNA INTERN> 82.75840 122.81174 0.00000 30.92224 35.81203 DYNA EXTERN> -163.51594 -479.17925 0.00000 -264.61162 0.00000 DYNA PRESS> 0.00000 -293.64152 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 -407.49794 243.30873 -650.80667 294.67755 DYNA PROP> 21.33470 -404.76263 250.43668 2.73531 342.98429 DYNA INTERN> 75.25280 106.57064 0.00000 38.16576 39.66227 DYNA EXTERN> -161.12187 -479.89720 0.00000 -269.43907 0.00000 DYNA PRESS> 0.00000 -228.65619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.49794 243.30873 -650.80667 294.67755 DYNA PROP> 21.33470 -406.70456 250.43668 0.79338 342.98429 DYNA INTERN> 75.25280 106.57064 0.00000 38.16576 39.66227 DYNA EXTERN> -161.12187 -479.89720 0.00000 -269.43907 0.00000 DYNA PRESS> 0.00000 -228.65619 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 -407.73344 262.85485 -670.58830 318.35037 DYNA PROP> 20.24362 -404.52004 269.45245 3.21340 -70.57385 DYNA INTERN> 70.20388 107.42744 0.00000 35.66962 31.02506 DYNA EXTERN> -163.05961 -491.44005 0.00000 -260.41462 0.00000 DYNA PRESS> 0.00000 47.04924 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 -407.49178 247.87077 -655.36255 300.20276 DYNA PROP> 20.77579 -404.60930 254.91919 2.88248 531.41817 DYNA INTERN> 81.90038 108.37335 0.00000 37.83416 38.32538 DYNA EXTERN> -171.77091 -484.02176 0.00000 -266.00314 0.00000 DYNA PRESS> 0.00000 -354.27878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.49178 247.87077 -655.36255 300.20276 DYNA PROP> 20.77579 -404.93075 254.91919 2.56103 531.41817 DYNA INTERN> 81.90038 108.37335 0.00000 37.83416 38.32538 DYNA EXTERN> -171.77091 -484.02176 0.00000 -266.00314 0.00000 DYNA PRESS> 0.00000 -354.27878 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 -406.92880 234.32398 -641.25277 283.79588 DYNA PROP> 21.92367 -404.76889 241.99427 2.15991 515.30948 DYNA INTERN> 87.99796 118.35389 0.00000 36.85180 30.63421 DYNA EXTERN> -164.45171 -484.56015 0.00000 -266.07877 0.00000 DYNA PRESS> 0.00000 -343.53965 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 -407.93027 237.50838 -645.43866 287.65260 DYNA PROP> 21.08475 -404.76470 244.45410 3.16557 -80.92454 DYNA INTERN> 74.81498 108.15452 0.00000 47.37465 38.17601 DYNA EXTERN> -166.82222 -479.27618 0.00000 -267.86043 0.00000 DYNA PRESS> 0.00000 53.94969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.93027 237.50838 -645.43866 287.65260 DYNA PROP> 21.08475 -405.13510 244.45410 2.79518 -80.92454 DYNA INTERN> 74.81498 108.15452 0.00000 47.37465 38.17601 DYNA EXTERN> -166.82222 -479.27618 0.00000 -267.86043 0.00000 DYNA PRESS> 0.00000 53.94969 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 -407.25799 243.39685 -650.65484 294.78428 DYNA PROP> 22.45661 -404.99692 251.33261 2.26108 134.03549 DYNA INTERN> 88.11283 113.10922 0.00000 34.64681 36.40531 DYNA EXTERN> -167.77577 -488.95446 0.00000 -266.19876 0.00000 DYNA PRESS> 0.00000 -89.35700 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 -407.13494 246.97609 -654.11103 299.11919 DYNA PROP> 22.94446 -404.85137 254.84642 2.28357 359.06807 DYNA INTERN> 95.42634 107.58441 0.00000 30.78362 35.23839 DYNA EXTERN> -168.63103 -491.22284 0.00000 -263.28992 0.00000 DYNA PRESS> 0.00000 -239.37871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13494 246.97609 -654.11103 299.11919 DYNA PROP> 22.94446 -404.07934 254.84642 3.05560 359.06807 DYNA INTERN> 95.42634 107.58441 0.00000 30.78362 35.23839 DYNA EXTERN> -168.63103 -491.22284 0.00000 -263.28992 0.00000 DYNA PRESS> 0.00000 -239.37871 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 -407.25646 248.26573 -655.52219 300.68111 DYNA PROP> 22.13512 -404.89108 255.86003 2.36538 558.92788 DYNA INTERN> 86.10745 104.24227 0.00000 27.50685 36.07438 DYNA EXTERN> -163.47563 -483.04753 0.00000 -262.92998 0.00000 DYNA PRESS> 0.00000 -372.61859 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 -406.78645 234.09646 -640.88291 283.52033 DYNA PROP> 22.19244 -404.76548 241.86613 2.02097 289.39257 DYNA INTERN> 81.08042 113.45533 0.00000 41.14783 33.99518 DYNA EXTERN> -162.54672 -489.06540 0.00000 -258.94955 0.00000 DYNA PRESS> 0.00000 -192.92838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.23949 243.84816 -651.08764 295.33087 AVER PROP> 21.75021 -404.75823 251.29546 2.48125 253.78529 AVER INTERN> 82.74782 110.57110 0.00000 35.18890 34.43248 AVER EXTERN> -164.96511 -484.62811 0.00000 -264.43472 0.00000 AVER PRESS> 0.00000 -169.19019 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1498.00000 0.41348 8.46448 8.73879 10.25155 FLUC PROP> 0.65962 0.10912 8.23792 0.43016 233.84936 FLUC INTERN> 6.51356 6.68492 0.00000 4.70118 3.95497 FLUC EXTERN> 6.52714 7.33766 0.00000 3.31533 0.00000 FLUC PRESS> 0.00000 155.89957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.81283985E-04 -1.81283985E-04 E AT STEP 0 : -404.66750 -404.66750 CORR. COEFFICIENT : -0.47958258 -0.47958258 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78645 234.09646 -640.88291 283.52033 DYNA PROP> 22.19244 -405.46304 241.86613 1.32340 289.39257 DYNA INTERN> 81.08042 113.45533 0.00000 41.14783 33.99518 DYNA EXTERN> -162.54672 -489.06540 0.00000 -258.94955 0.00000 DYNA PRESS> 0.00000 -192.92838 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 -407.40452 250.61288 -658.01740 303.52380 DYNA PROP> 20.81838 -404.85950 257.80749 2.54502 128.30099 DYNA INTERN> 75.70331 115.99528 0.00000 34.39617 36.46703 DYNA EXTERN> -179.64362 -478.74422 0.00000 -262.19134 0.00000 DYNA PRESS> 0.00000 -85.53399 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 -406.89468 236.68656 -643.58124 286.65727 DYNA PROP> 21.98689 -404.92761 244.38800 1.96707 503.92860 DYNA INTERN> 101.36906 102.85089 0.00000 36.49539 33.18778 DYNA EXTERN> -162.96398 -492.19392 0.00000 -262.32646 0.00000 DYNA PRESS> 0.00000 -335.95240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.89468 236.68656 -643.58124 286.65727 DYNA PROP> 21.98689 -402.76461 244.38800 4.13008 503.92860 DYNA INTERN> 101.36906 102.85089 0.00000 36.49539 33.18778 DYNA EXTERN> -162.96398 -492.19392 0.00000 -262.32646 0.00000 DYNA PRESS> 0.00000 -335.95240 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 -407.67416 248.05365 -655.72781 300.42425 DYNA PROP> 21.07691 -404.95143 255.02615 2.72274 76.05183 DYNA INTERN> 82.96906 98.54705 0.00000 39.26071 35.99633 DYNA EXTERN> -153.03900 -494.93009 0.00000 -264.53188 0.00000 DYNA PRESS> 0.00000 -50.70122 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 -407.46632 246.43586 -653.90218 298.46490 DYNA PROP> 21.41173 -404.84632 253.38119 2.61999 -153.54358 DYNA INTERN> 77.64299 101.59006 0.00000 37.35891 34.92060 DYNA EXTERN> -150.29960 -491.78304 0.00000 -263.33211 0.00000 DYNA PRESS> 0.00000 102.36238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99238 OLD TEMPERATURE - 298.4649 NEW TEMPERATURE - 293.9366 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3861456 VELOCITY : -4.31627582E-14 -2.12986754E-14 -1.24285545E-02 ANGULAR MOMENTUM : 56.654387 274.31486 -4.55703294E-10 KINETIC ENERGY : 0.27164646 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.53667 242.36550 -653.90218 293.53519 DYNA PROP> 21.41173 -409.22325 249.30988 2.31342 -154.01901 DYNA INTERN> 77.64299 101.59006 0.00000 37.35891 34.92060 DYNA EXTERN> -150.29960 -491.78304 0.00000 -263.33211 0.00000 DYNA PRESS> 0.00000 102.67934 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 -411.21724 255.38497 -666.60221 309.30341 DYNA PROP> 21.27371 -408.83344 262.51175 2.38380 82.89772 DYNA INTERN> 70.56715 118.77987 0.00000 38.32707 32.97937 DYNA EXTERN> -171.07094 -493.00395 0.00000 -263.18077 0.00000 DYNA PRESS> 0.00000 -55.26515 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 -411.67884 244.52945 -656.20829 296.15599 DYNA PROP> 20.94838 -408.85193 251.43239 2.82692 406.23442 DYNA INTERN> 85.49611 90.82861 0.00000 43.01954 36.15405 DYNA EXTERN> -153.12865 -499.32772 0.00000 -259.25022 0.00000 DYNA PRESS> 0.00000 -270.82295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.67884 244.52945 -656.20829 296.15599 DYNA PROP> 20.94838 -410.34203 251.43239 1.33681 406.23442 DYNA INTERN> 85.49611 90.82861 0.00000 43.01954 36.15405 DYNA EXTERN> -153.12865 -499.32772 0.00000 -259.25022 0.00000 DYNA PRESS> 0.00000 -270.82295 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 -411.06783 234.14729 -645.21512 283.58190 DYNA PROP> 21.87146 -408.87085 241.83436 2.19698 668.95136 DYNA INTERN> 89.23942 106.06884 0.00000 35.99797 37.78306 DYNA EXTERN> -170.95797 -480.57150 0.00000 -262.77494 0.00000 DYNA PRESS> 0.00000 -445.96757 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 -411.23646 232.85340 -644.08986 282.01483 DYNA PROP> 21.81840 -408.84609 240.29864 2.39038 -57.76538 DYNA INTERN> 87.18029 111.87151 0.00000 33.78318 34.47483 DYNA EXTERN> -155.72142 -491.69265 0.00000 -263.98560 0.00000 DYNA PRESS> 0.00000 38.51025 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23646 232.85340 -644.08986 282.01483 DYNA PROP> 21.81840 -410.25332 240.29864 0.98314 -57.76538 DYNA INTERN> 87.18029 111.87151 0.00000 33.78318 34.47483 DYNA EXTERN> -155.72142 -491.69265 0.00000 -263.98560 0.00000 DYNA PRESS> 0.00000 38.51025 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 -411.29596 236.10932 -647.40528 285.95816 DYNA PROP> 21.95183 -408.85366 243.58395 2.44230 175.89743 DYNA INTERN> 85.50580 105.63784 0.00000 35.12485 32.91450 DYNA EXTERN> -153.84772 -488.12447 0.00000 -264.61607 0.00000 DYNA PRESS> 0.00000 -117.26496 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 -410.35590 228.21440 -638.57030 276.39642 DYNA PROP> 23.16505 -408.87866 236.55632 1.47724 175.88183 DYNA INTERN> 99.50898 109.46718 0.00000 38.21584 32.75209 DYNA EXTERN> -169.10195 -487.20113 0.00000 -262.21132 0.00000 DYNA PRESS> 0.00000 -117.25455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.70236 245.77885 -655.48121 297.66917 AVER PROP> 21.64715 -407.26312 253.09541 2.43925 244.55819 AVER INTERN> 83.70620 108.33865 0.00000 35.27273 35.42536 AVER EXTERN> -165.69781 -489.38585 0.00000 -263.14049 0.00000 AVER PRESS> 0.00000 -163.03879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1500.00000 1.98169 8.62857 8.42527 10.45029 FLUC PROP> 0.65367 1.94101 8.38374 0.43033 286.24097 FLUC INTERN> 6.71907 6.99056 0.00000 4.16604 4.06168 FLUC EXTERN> 6.96535 5.89608 0.00000 2.17023 0.00000 FLUC PRESS> 0.00000 190.82731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.66866497E-03 -5.66866497E-03 E AT STEP 0 : -404.42595 -404.42595 CORR. COEFFICIENT : -0.84306736 -0.84306736 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.35590 228.21440 -638.57030 276.39642 DYNA PROP> 23.16505 -406.58525 236.55632 3.77065 175.88183 DYNA INTERN> 99.50898 109.46718 0.00000 38.21584 32.75209 DYNA EXTERN> -169.10195 -487.20113 0.00000 -262.21132 0.00000 DYNA PRESS> 0.00000 -117.25455 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 -412.16872 259.83555 -672.00428 314.69362 DYNA PROP> 20.20421 -408.68758 266.39773 3.48114 226.19172 DYNA INTERN> 74.87035 108.42112 0.00000 34.26777 28.21602 DYNA EXTERN> -167.31634 -491.65518 0.00000 -258.80803 0.00000 DYNA PRESS> 0.00000 -150.79448 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 -411.24577 249.03777 -660.28354 301.61615 DYNA PROP> 21.57350 -408.86320 256.46311 2.38257 480.17275 DYNA INTERN> 76.37912 116.31727 0.00000 34.98437 31.61723 DYNA EXTERN> -172.24847 -486.40852 0.00000 -260.92454 0.00000 DYNA PRESS> 0.00000 -320.11517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.24577 249.03777 -660.28354 301.61615 DYNA PROP> 21.57350 -406.46872 256.46311 4.77705 480.17275 DYNA INTERN> 76.37912 116.31727 0.00000 34.98437 31.61723 DYNA EXTERN> -172.24847 -486.40852 0.00000 -260.92454 0.00000 DYNA PRESS> 0.00000 -320.11517 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 -411.51517 245.79799 -657.31316 297.69236 DYNA PROP> 21.11781 -408.76378 252.81297 2.75139 296.66072 DYNA INTERN> 79.54708 118.81011 0.00000 30.72997 35.99473 DYNA EXTERN> -169.97743 -492.72806 0.00000 -259.68957 0.00000 DYNA PRESS> 0.00000 -197.77381 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 -411.36505 223.93582 -635.30087 271.21451 DYNA PROP> 21.75855 -408.84701 231.04083 2.51805 496.54154 DYNA INTERN> 90.62257 104.65686 0.00000 38.61239 37.21459 DYNA EXTERN> -167.15100 -477.24076 0.00000 -262.01553 0.00000 DYNA PRESS> 0.00000 -331.02769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.36505 223.93582 -635.30087 271.21451 DYNA PROP> 21.75855 -408.28999 231.04083 3.07507 496.54154 DYNA INTERN> 90.62257 104.65686 0.00000 38.61239 37.21459 DYNA EXTERN> -167.15100 -477.24076 0.00000 -262.01553 0.00000 DYNA PRESS> 0.00000 -331.02769 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 -411.38746 247.63327 -659.02073 299.91512 DYNA PROP> 21.45534 -408.69341 254.63056 2.69404 536.14819 DYNA INTERN> 90.54520 104.94712 0.00000 27.11946 33.50859 DYNA EXTERN> -175.94462 -479.79610 0.00000 -259.40038 0.00000 DYNA PRESS> 0.00000 -357.43212 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 -411.86762 252.42295 -664.29057 305.71602 DYNA PROP> 19.47119 -408.65132 258.60184 3.21630 49.39433 DYNA INTERN> 69.45855 118.42595 0.00000 31.35332 31.30858 DYNA EXTERN> -166.04617 -490.43838 0.00000 -258.35242 0.00000 DYNA PRESS> 0.00000 -32.92955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.86762 252.42295 -664.29057 305.71602 DYNA PROP> 19.47119 -409.30111 258.60184 2.56651 49.39433 DYNA INTERN> 69.45855 118.42595 0.00000 31.35332 31.30858 DYNA EXTERN> -166.04617 -490.43838 0.00000 -258.35242 0.00000 DYNA PRESS> 0.00000 -32.92955 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 -411.80631 243.17960 -654.98590 294.52116 DYNA PROP> 20.89360 -408.94205 249.77676 2.86426 310.97813 DYNA INTERN> 87.10652 100.44642 0.00000 32.32881 31.82390 DYNA EXTERN> -151.70823 -491.64430 0.00000 -263.33902 0.00000 DYNA PRESS> 0.00000 -207.31875 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 -411.35493 244.01169 -655.36662 295.52892 DYNA PROP> 20.86963 -408.91594 250.89169 2.43899 315.93011 DYNA INTERN> 81.72481 124.39568 0.00000 27.50154 39.09830 DYNA EXTERN> -168.72243 -494.78223 0.00000 -264.58228 0.00000 DYNA PRESS> 0.00000 -210.62007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.35493 244.01169 -655.36662 295.52892 DYNA PROP> 20.86963 -409.01960 250.89169 2.33533 315.93011 DYNA INTERN> 81.72481 124.39568 0.00000 27.50154 39.09830 DYNA EXTERN> -168.72243 -494.78223 0.00000 -264.58228 0.00000 DYNA PRESS> 0.00000 -210.62007 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 -410.78485 239.79987 -650.58471 290.42788 DYNA PROP> 20.60720 -408.80227 246.96293 1.98258 86.86328 DYNA INTERN> 76.69529 118.72672 0.00000 29.04733 39.16184 DYNA EXTERN> -160.49800 -491.84557 0.00000 -261.87232 0.00000 DYNA PRESS> 0.00000 -57.90885 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 -411.53459 246.03658 -657.57117 297.98132 DYNA PROP> 19.77742 -408.82950 252.56204 2.70509 11.36948 DYNA INTERN> 72.68301 109.39946 0.00000 34.19375 40.33416 DYNA EXTERN> -160.28027 -491.80339 0.00000 -262.09790 0.00000 DYNA PRESS> 0.00000 -7.57965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.22797 244.30807 -655.53603 295.88787 AVER PROP> 21.44206 -408.83450 251.48728 2.39347 248.09229 AVER INTERN> 82.00179 110.82281 0.00000 33.40555 34.12032 AVER EXTERN> -166.75941 -487.87168 0.00000 -261.25541 0.00000 AVER PRESS> 0.00000 -165.39486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1502.00000 0.43276 8.44525 8.72241 10.22827 FLUC PROP> 0.76843 0.09123 8.18448 0.46588 239.65675 FLUC INTERN> 6.56665 7.50294 0.00000 3.85697 3.88554 FLUC EXTERN> 7.33946 6.42610 0.00000 2.21512 0.00000 FLUC PRESS> 0.00000 159.77117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.78785020E-05 -1.78785020E-05 E AT STEP 0 : -408.82555 -408.82555 CORR. COEFFICIENT : -5.65723081E-02 -5.65723081E-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 -411.53459 246.03658 -657.57117 297.98132 DYNA PROP> 19.77742 -410.18261 252.56204 1.35198 11.36948 DYNA INTERN> 72.68301 109.39946 0.00000 34.19375 40.33416 DYNA EXTERN> -160.28027 -491.80339 0.00000 -262.09790 0.00000 DYNA PRESS> 0.00000 -7.57965 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 -411.11177 249.70968 -660.82145 302.42991 DYNA PROP> 21.17165 -408.90041 256.48553 2.21137 692.08543 DYNA INTERN> 77.00241 118.00245 0.00000 30.03010 35.88441 DYNA EXTERN> -162.43842 -492.19436 0.00000 -267.10805 0.00000 DYNA PRESS> 0.00000 -461.39029 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 -411.19260 246.43555 -657.62815 298.46452 DYNA PROP> 20.81738 -408.85066 253.06433 2.34194 328.36821 DYNA INTERN> 86.15327 105.53729 0.00000 32.60476 33.15759 DYNA EXTERN> -165.73106 -483.18201 0.00000 -266.16798 0.00000 DYNA PRESS> 0.00000 -218.91214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.19260 246.43555 -657.62815 298.46452 DYNA PROP> 20.81738 -409.09767 253.06433 2.09494 328.36821 DYNA INTERN> 86.15327 105.53729 0.00000 32.60476 33.15759 DYNA EXTERN> -165.73106 -483.18201 0.00000 -266.16798 0.00000 DYNA PRESS> 0.00000 -218.91214 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 -411.37665 230.49890 -641.87555 279.16323 DYNA PROP> 20.07895 -408.93763 236.94837 2.43902 -14.94269 DYNA INTERN> 76.81424 123.04662 0.00000 31.91360 34.59464 DYNA EXTERN> -167.36636 -467.47108 0.00000 -273.40721 0.00000 DYNA PRESS> 0.00000 9.96179 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 -411.25957 240.56161 -651.82118 291.35044 DYNA PROP> 20.19065 -408.79584 247.08307 2.46373 -127.72847 DYNA INTERN> 69.42400 120.97112 0.00000 36.98756 31.47867 DYNA EXTERN> -165.05854 -482.22778 0.00000 -263.39621 0.00000 DYNA PRESS> 0.00000 85.15231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.25957 240.56161 -651.82118 291.35044 DYNA PROP> 20.19065 -408.81922 247.08307 2.44034 -127.72847 DYNA INTERN> 69.42400 120.97112 0.00000 36.98756 31.47867 DYNA EXTERN> -165.05854 -482.22778 0.00000 -263.39621 0.00000 DYNA PRESS> 0.00000 85.15231 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 -412.06445 255.50816 -667.57261 309.45260 DYNA PROP> 19.57109 -408.72912 261.38505 3.33533 379.48978 DYNA INTERN> 78.22758 104.77649 0.00000 34.66127 33.70784 DYNA EXTERN> -161.13709 -489.72357 0.00000 -268.08513 0.00000 DYNA PRESS> 0.00000 -252.99319 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 -410.90523 238.82235 -649.72758 289.24398 DYNA PROP> 20.77094 -408.72965 245.59519 2.17558 -76.22957 DYNA INTERN> 76.71624 115.45898 0.00000 29.37187 34.20386 DYNA EXTERN> -147.24366 -493.19853 0.00000 -265.03635 0.00000 DYNA PRESS> 0.00000 50.81971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.90523 238.82235 -649.72758 289.24398 DYNA PROP> 20.77094 -409.52297 245.59519 1.38226 -76.22957 DYNA INTERN> 76.71624 115.45898 0.00000 29.37187 34.20386 DYNA EXTERN> -147.24366 -493.19853 0.00000 -265.03635 0.00000 DYNA PRESS> 0.00000 50.81971 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 -411.62836 251.91227 -663.54063 305.09752 DYNA PROP> 20.15383 -408.83490 258.12113 2.79346 309.52162 DYNA INTERN> 79.24316 105.69113 0.00000 34.31900 37.16286 DYNA EXTERN> -160.17683 -494.61046 0.00000 -265.16949 0.00000 DYNA PRESS> 0.00000 -206.34775 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 -410.70044 245.50127 -656.20171 297.33300 DYNA PROP> 21.10627 -408.72499 252.45947 1.97545 111.38697 DYNA INTERN> 79.07523 101.89818 0.00000 34.15818 37.37786 DYNA EXTERN> -148.35708 -500.32204 0.00000 -260.03203 0.00000 DYNA PRESS> 0.00000 -74.25798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.70044 245.50127 -656.20171 297.33300 DYNA PROP> 21.10627 -407.84927 252.45947 2.85116 111.38697 DYNA INTERN> 79.07523 101.89818 0.00000 34.15818 37.37786 DYNA EXTERN> -148.35708 -500.32204 0.00000 -260.03203 0.00000 DYNA PRESS> 0.00000 -74.25798 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 -411.00166 231.94682 -642.94848 280.91685 DYNA PROP> 21.11414 -408.72391 238.71782 2.27775 389.48203 DYNA INTERN> 88.49763 108.61812 0.00000 36.84065 34.29698 DYNA EXTERN> -167.08235 -479.75144 0.00000 -264.36807 0.00000 DYNA PRESS> 0.00000 -259.65469 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 -410.87847 243.37751 -654.25599 294.76086 DYNA PROP> 21.44844 -408.79952 250.58353 2.07895 29.00748 DYNA INTERN> 92.13946 112.17924 0.00000 36.79994 31.05356 DYNA EXTERN> -162.55946 -500.97373 0.00000 -262.89500 0.00000 DYNA PRESS> 0.00000 -19.33832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.09073 243.08489 -654.17563 294.40646 AVER PROP> 20.75258 -408.82948 249.87037 2.26125 251.38586 AVER INTERN> 80.63109 111.99463 0.00000 33.67496 34.19595 AVER EXTERN> -161.58692 -487.35318 0.00000 -265.73215 0.00000 AVER PRESS> 0.00000 -167.59057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1504.00000 0.37531 8.49295 8.71725 10.28603 FLUC PROP> 0.62980 0.09436 8.28480 0.40266 269.68286 FLUC INTERN> 6.38854 6.77385 0.00000 3.58795 3.93491 FLUC EXTERN> 6.10814 7.87886 0.00000 3.05035 0.00000 FLUC PRESS> 0.00000 179.78857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02248364E-04 2.02248364E-04 E AT STEP 0 : -408.93071 -408.93071 CORR. COEFFICIENT : 0.61874093 0.61874093 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.87847 243.37751 -654.25599 294.76086 DYNA PROP> 21.44844 -409.67616 250.58353 1.20231 29.00748 DYNA INTERN> 92.13946 112.17924 0.00000 36.79994 31.05356 DYNA EXTERN> -162.55946 -500.97373 0.00000 -262.89500 0.00000 DYNA PRESS> 0.00000 -19.33832 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 -411.13794 250.12270 -661.26064 302.93013 DYNA PROP> 21.44858 -408.90799 257.20513 2.22995 299.00643 DYNA INTERN> 87.41408 106.15196 0.00000 34.65460 35.11045 DYNA EXTERN> -168.41568 -488.70982 0.00000 -267.46623 0.00000 DYNA PRESS> 0.00000 -199.33762 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 -411.71073 257.00248 -668.71321 311.26241 DYNA PROP> 20.15791 -408.84322 263.38749 2.86751 -168.03535 DYNA INTERN> 78.20127 104.50693 0.00000 33.21933 32.91254 DYNA EXTERN> -163.70696 -486.11766 0.00000 -267.72866 0.00000 DYNA PRESS> 0.00000 112.02357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.71073 257.00248 -668.71321 311.26241 DYNA PROP> 20.15791 -410.43416 263.38749 1.27657 -168.03535 DYNA INTERN> 78.20127 104.50693 0.00000 33.21933 32.91254 DYNA EXTERN> -163.70696 -486.11766 0.00000 -267.72866 0.00000 DYNA PRESS> 0.00000 112.02357 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 -411.25695 250.94829 -662.20524 303.93003 DYNA PROP> 21.21904 -408.86709 258.02932 2.38986 255.01008 DYNA INTERN> 81.19585 111.05413 0.00000 32.47118 36.15780 DYNA EXTERN> -162.86340 -495.24289 0.00000 -264.97791 0.00000 DYNA PRESS> 0.00000 -170.00672 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 -411.02445 232.36026 -643.38472 281.41758 DYNA PROP> 21.05731 -408.90902 239.64523 2.11543 57.71786 DYNA INTERN> 83.56447 115.53243 0.00000 29.40892 46.68466 DYNA EXTERN> -163.82364 -486.32363 0.00000 -268.42793 0.00000 DYNA PRESS> 0.00000 -38.47857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.02445 232.36026 -643.38472 281.41758 DYNA PROP> 21.05731 -407.34602 239.64523 3.67843 57.71786 DYNA INTERN> 83.56447 115.53243 0.00000 29.40892 46.68466 DYNA EXTERN> -163.82364 -486.32363 0.00000 -268.42793 0.00000 DYNA PRESS> 0.00000 -38.47857 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 -411.68975 259.10286 -670.79261 313.80623 DYNA PROP> 20.65119 -408.81769 265.70738 2.87206 -172.40658 DYNA INTERN> 80.46799 100.23276 0.00000 31.32658 32.55999 DYNA EXTERN> -157.96328 -492.37569 0.00000 -265.04096 0.00000 DYNA PRESS> 0.00000 114.93772 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 -410.95771 243.05777 -654.01547 294.37361 DYNA PROP> 22.14433 -409.03201 250.51765 1.92569 335.62164 DYNA INTERN> 98.22969 108.20451 0.00000 26.04148 27.82860 DYNA EXTERN> -162.43730 -483.65808 0.00000 -268.22436 0.00000 DYNA PRESS> 0.00000 -223.74776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.95771 243.05777 -654.01547 294.37361 DYNA PROP> 22.14433 -411.62365 250.51765 -0.66594 335.62164 DYNA INTERN> 98.22969 108.20451 0.00000 26.04148 27.82860 DYNA EXTERN> -162.43730 -483.65808 0.00000 -268.22436 0.00000 DYNA PRESS> 0.00000 -223.74776 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 -411.02379 243.31146 -654.33525 294.68085 DYNA PROP> 21.84502 -408.94607 250.54852 2.07771 67.51786 DYNA INTERN> 85.51675 103.51995 0.00000 34.84157 37.72433 DYNA EXTERN> -168.02904 -478.55370 0.00000 -269.35511 0.00000 DYNA PRESS> 0.00000 -45.01191 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 -411.07426 232.30951 -643.38377 281.35611 DYNA PROP> 21.70571 -408.89335 239.77000 2.18091 402.49315 DYNA INTERN> 92.39511 116.59898 0.00000 30.28357 34.63747 DYNA EXTERN> -169.51305 -480.68007 0.00000 -267.10576 0.00000 DYNA PRESS> 0.00000 -268.32877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.07426 232.30951 -643.38377 281.35611 DYNA PROP> 21.70571 -409.08992 239.77000 1.98434 402.49315 DYNA INTERN> 92.39511 116.59898 0.00000 30.28357 34.63747 DYNA EXTERN> -169.51305 -480.68007 0.00000 -267.10576 0.00000 DYNA PRESS> 0.00000 -268.32877 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 -411.75988 255.37709 -667.13697 309.29386 DYNA PROP> 20.88067 -408.80980 262.30037 2.95008 75.00486 DYNA INTERN> 77.41318 101.80347 0.00000 31.95128 35.69788 DYNA EXTERN> -154.22249 -492.31445 0.00000 -267.46585 0.00000 DYNA PRESS> 0.00000 -50.00324 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 -411.75516 255.46249 -667.21764 309.39728 DYNA PROP> 21.29980 -408.65811 262.42576 3.09705 -139.20860 DYNA INTERN> 83.61415 101.83845 0.00000 33.62263 27.14865 DYNA EXTERN> -155.01914 -497.44687 0.00000 -260.97551 0.00000 DYNA PRESS> 0.00000 92.80573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.27529 244.29510 -655.57039 295.87217 AVER PROP> 21.20360 -408.89076 251.44577 2.38453 264.13651 AVER INTERN> 82.90957 110.56876 0.00000 33.61812 34.26777 AVER EXTERN> -161.71195 -487.82140 0.00000 -267.40127 0.00000 AVER PRESS> 0.00000 -176.09101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1506.00000 0.38181 8.82476 9.06925 10.68789 FLUC PROP> 0.66862 0.07408 8.60227 0.41279 275.87082 FLUC INTERN> 6.12366 7.11128 0.00000 4.18204 4.02445 FLUC EXTERN> 6.05263 5.85755 0.00000 1.94835 0.00000 FLUC PRESS> 0.00000 183.91388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.41616871E-05 4.41616871E-05 E AT STEP 0 : -408.91286 -408.91286 CORR. COEFFICIENT : 0.17208626 0.17208626 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.75516 255.46249 -667.21764 309.39728 DYNA PROP> 21.29980 -408.83730 262.42576 2.91786 -139.20860 DYNA INTERN> 83.61415 101.83845 0.00000 33.62263 27.14865 DYNA EXTERN> -155.01914 -497.44687 0.00000 -260.97551 0.00000 DYNA PRESS> 0.00000 92.80573 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 -410.50128 225.03680 -635.53807 272.54794 DYNA PROP> 22.39747 -408.58535 232.95662 1.91593 58.83992 DYNA INTERN> 85.70077 123.65570 0.00000 30.35702 34.89402 DYNA EXTERN> -170.47119 -477.98010 0.00000 -261.69429 0.00000 DYNA PRESS> 0.00000 -39.22661 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 -410.79038 244.94234 -655.73272 296.65605 DYNA PROP> 21.99728 -408.77381 252.43040 2.01657 93.23886 DYNA INTERN> 83.52519 113.57430 0.00000 35.17379 28.77006 DYNA EXTERN> -167.79155 -486.22563 0.00000 -262.75888 0.00000 DYNA PRESS> 0.00000 -62.15924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.79038 244.94234 -655.73272 296.65605 DYNA PROP> 21.99728 -407.83503 252.43040 2.95535 93.23886 DYNA INTERN> 83.52519 113.57430 0.00000 35.17379 28.77006 DYNA EXTERN> -167.79155 -486.22563 0.00000 -262.75888 0.00000 DYNA PRESS> 0.00000 -62.15924 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 -411.05316 237.41307 -648.46623 287.53716 DYNA PROP> 20.76341 -408.64851 244.39871 2.40465 -44.33597 DYNA INTERN> 73.86255 110.78212 0.00000 38.76424 30.76536 DYNA EXTERN> -157.59667 -483.90245 0.00000 -261.14137 0.00000 DYNA PRESS> 0.00000 29.55731 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 -411.14275 241.53046 -652.67322 292.52384 DYNA PROP> 20.90643 -408.76348 248.51615 2.37928 434.72712 DYNA INTERN> 81.84691 103.16783 0.00000 38.45040 31.22102 DYNA EXTERN> -149.45723 -497.10953 0.00000 -260.79262 0.00000 DYNA PRESS> 0.00000 -289.81808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.14275 241.53046 -652.67322 292.52384 DYNA PROP> 20.90643 -408.99406 248.51615 2.14870 434.72712 DYNA INTERN> 81.84691 103.16783 0.00000 38.45040 31.22102 DYNA EXTERN> -149.45723 -497.10953 0.00000 -260.79262 0.00000 DYNA PRESS> 0.00000 -289.81808 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 -410.72591 230.48039 -641.20630 279.14081 DYNA PROP> 20.55753 -408.84006 237.76107 1.88585 -270.34833 DYNA INTERN> 75.64623 122.19032 0.00000 42.39278 30.46341 DYNA EXTERN> -161.31792 -487.89715 0.00000 -262.68397 0.00000 DYNA PRESS> 0.00000 180.23222 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 -411.25701 243.70391 -654.96092 295.15616 DYNA PROP> 20.31857 -408.74464 250.57794 2.51236 673.49606 DYNA INTERN> 79.74847 115.63414 0.00000 31.54321 34.54869 DYNA EXTERN> -163.48075 -487.50277 0.00000 -265.45192 0.00000 DYNA PRESS> 0.00000 -448.99737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.25701 243.70391 -654.96092 295.15616 DYNA PROP> 20.31857 -409.76793 250.57794 1.48908 673.49606 DYNA INTERN> 79.74847 115.63414 0.00000 31.54321 34.54869 DYNA EXTERN> -163.48075 -487.50277 0.00000 -265.45192 0.00000 DYNA PRESS> 0.00000 -448.99737 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 -411.46105 242.75519 -654.21624 294.00714 DYNA PROP> 20.78018 -408.76900 249.42524 2.69205 403.93044 DYNA INTERN> 79.17471 101.53117 0.00000 37.49364 35.64996 DYNA EXTERN> -154.14260 -488.44364 0.00000 -265.47948 0.00000 DYNA PRESS> 0.00000 -269.28696 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 -411.06720 238.70175 -649.76896 289.09792 DYNA PROP> 21.18490 -408.95780 245.87465 2.10940 276.26172 DYNA INTERN> 82.62281 105.21172 0.00000 33.10166 40.26593 DYNA EXTERN> -163.43804 -476.60871 0.00000 -270.92433 0.00000 DYNA PRESS> 0.00000 -184.17448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.06720 238.70175 -649.76896 289.09792 DYNA PROP> 21.18490 -410.66642 245.87465 0.40078 276.26172 DYNA INTERN> 82.62281 105.21172 0.00000 33.10166 40.26593 DYNA EXTERN> -163.43804 -476.60871 0.00000 -270.92433 0.00000 DYNA PRESS> 0.00000 -184.17448 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 -411.61445 244.16355 -655.77800 295.71284 DYNA PROP> 20.21275 -409.05556 250.73062 2.55889 -392.87861 DYNA INTERN> 66.90322 120.32882 0.00000 41.51636 29.56555 DYNA EXTERN> -163.88685 -483.15064 0.00000 -267.05446 0.00000 DYNA PRESS> 0.00000 261.91908 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 -410.82784 223.78655 -634.61439 271.03372 DYNA PROP> 21.91796 -408.99006 231.31492 1.83778 719.44961 DYNA INTERN> 100.60848 108.73873 0.00000 32.23990 32.65297 DYNA EXTERN> -158.02944 -479.76049 0.00000 -271.06454 0.00000 DYNA PRESS> 0.00000 -479.63307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.15258 241.62399 -652.77657 292.63712 AVER PROP> 21.05975 -408.80596 248.66274 2.34662 246.66832 AVER INTERN> 80.66419 108.38665 0.00000 35.85795 34.83860 AVER EXTERN> -163.08093 -484.83583 0.00000 -264.60720 0.00000 AVER PRESS> 0.00000 -164.44555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1508.00000 0.38060 8.43309 8.66227 10.21353 FLUC PROP> 0.68012 0.14296 8.21341 0.39964 293.45371 FLUC INTERN> 6.49127 6.97636 0.00000 3.69513 4.17742 FLUC EXTERN> 8.19454 7.07746 0.00000 3.22509 0.00000 FLUC PRESS> 0.00000 195.63580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.26792467E-04 -4.26792467E-04 E AT STEP 0 : -408.59235 -408.59235 CORR. COEFFICIENT : -0.86182384 -0.86182384 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.82784 223.78655 -634.61439 271.03372 DYNA PROP> 21.91796 -405.11715 231.31492 5.71069 719.44961 DYNA INTERN> 100.60848 108.73873 0.00000 32.23990 32.65297 DYNA EXTERN> -158.02944 -479.76049 0.00000 -271.06454 0.00000 DYNA PRESS> 0.00000 -479.63307 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 -410.14803 231.69974 -641.84776 280.61760 DYNA PROP> 22.24580 -408.81116 239.66025 1.33687 -89.64217 DYNA INTERN> 82.22887 110.79013 0.00000 38.83812 38.86205 DYNA EXTERN> -154.52011 -493.01103 0.00000 -265.03579 0.00000 DYNA PRESS> 0.00000 59.76144 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 -411.33048 252.39948 -663.72996 305.68760 DYNA PROP> 20.92962 -408.78677 259.44161 2.54371 546.09247 DYNA INTERN> 80.52780 108.86648 0.00000 38.57570 35.01448 DYNA EXTERN> -169.84741 -488.40138 0.00000 -268.46564 0.00000 DYNA PRESS> 0.00000 -364.06165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.33048 252.39948 -663.72996 305.68760 DYNA PROP> 20.92962 -408.70000 259.44161 2.63048 546.09247 DYNA INTERN> 80.52780 108.86648 0.00000 38.57570 35.01448 DYNA EXTERN> -169.84741 -488.40138 0.00000 -268.46564 0.00000 DYNA PRESS> 0.00000 -364.06165 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 -410.98741 242.39631 -653.38373 293.57250 DYNA PROP> 21.12457 -408.81467 249.61090 2.17275 197.08914 DYNA INTERN> 76.01085 105.06298 0.00000 40.46300 37.74030 DYNA EXTERN> -166.05989 -479.02008 0.00000 -267.58089 0.00000 DYNA PRESS> 0.00000 -131.39276 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 -411.67077 258.33729 -670.00806 312.87904 DYNA PROP> 20.37552 -408.95551 265.06924 2.71525 129.12886 DYNA INTERN> 73.13339 95.75197 0.00000 37.10348 31.93336 DYNA EXTERN> -163.99981 -479.19061 0.00000 -264.73984 0.00000 DYNA PRESS> 0.00000 -86.08591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.67077 258.33729 -670.00806 312.87904 DYNA PROP> 20.37552 -408.91911 265.06924 2.75166 129.12886 DYNA INTERN> 73.13339 95.75197 0.00000 37.10348 31.93336 DYNA EXTERN> -163.99981 -479.19061 0.00000 -264.73984 0.00000 DYNA PRESS> 0.00000 -86.08591 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 -411.16374 246.55542 -657.71916 298.60970 DYNA PROP> 21.82366 -408.91973 253.84646 2.24401 174.62790 DYNA INTERN> 79.51150 92.40507 0.00000 39.59542 38.54598 DYNA EXTERN> -163.62377 -478.03565 0.00000 -266.11770 0.00000 DYNA PRESS> 0.00000 -116.41860 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 -411.88669 259.01694 -670.90363 313.70218 DYNA PROP> 20.69429 -408.92672 265.53680 2.95997 -51.31123 DYNA INTERN> 80.44642 95.71854 0.00000 31.21481 36.83239 DYNA EXTERN> -151.73602 -495.22251 0.00000 -268.15727 0.00000 DYNA PRESS> 0.00000 34.20748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.88669 259.01694 -670.90363 313.70218 DYNA PROP> 20.69429 -411.19460 265.53680 0.69208 -51.31123 DYNA INTERN> 80.44642 95.71854 0.00000 31.21481 36.83239 DYNA EXTERN> -151.73602 -495.22251 0.00000 -268.15727 0.00000 DYNA PRESS> 0.00000 34.20748 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 -411.32026 243.05258 -654.37285 294.36733 DYNA PROP> 21.38622 -409.06149 250.27802 2.25877 345.73877 DYNA INTERN> 83.51905 109.43732 0.00000 35.75401 37.52875 DYNA EXTERN> -161.68781 -488.92518 0.00000 -269.99899 0.00000 DYNA PRESS> 0.00000 -230.49251 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 -411.40724 249.10473 -660.51197 301.69724 DYNA PROP> 21.54383 -408.76485 256.11494 2.64239 452.86480 DYNA INTERN> 83.52712 101.51957 0.00000 35.16881 34.56309 DYNA EXTERN> -166.48464 -482.61718 0.00000 -266.18874 0.00000 DYNA PRESS> 0.00000 -301.90986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.40724 249.10473 -660.51197 301.69724 DYNA PROP> 21.54383 -409.14118 256.11494 2.26606 452.86480 DYNA INTERN> 83.52712 101.51957 0.00000 35.16881 34.56309 DYNA EXTERN> -166.48464 -482.61718 0.00000 -266.18874 0.00000 DYNA PRESS> 0.00000 -301.90986 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 -411.06933 232.45663 -643.52596 281.53429 DYNA PROP> 21.19302 -408.69632 239.77566 2.37301 13.05527 DYNA INTERN> 78.27566 112.20635 0.00000 33.03028 42.21901 DYNA EXTERN> -161.63490 -482.68203 0.00000 -264.94033 0.00000 DYNA PRESS> 0.00000 -8.70351 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 -411.77291 248.82590 -660.59880 301.35954 DYNA PROP> 20.62006 -408.69940 255.41048 3.07350 267.37373 DYNA INTERN> 74.15087 110.31382 0.00000 36.33090 40.16108 DYNA EXTERN> -173.51663 -478.90564 0.00000 -269.13320 0.00000 DYNA PRESS> 0.00000 -178.24915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.25079 241.60680 -652.85759 292.61629 AVER PROP> 21.20840 -408.87031 248.75115 2.38049 243.65713 AVER INTERN> 80.03623 106.65136 0.00000 36.94218 36.08799 AVER EXTERN> -161.88899 -483.84210 0.00000 -266.84425 0.00000 AVER PRESS> 0.00000 -162.43809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1510.00000 0.40105 8.41906 8.67911 10.19654 FLUC PROP> 0.63355 0.10528 8.16865 0.42502 259.53143 FLUC INTERN> 5.71357 6.59855 0.00000 3.72195 3.96498 FLUC EXTERN> 7.15735 5.72171 0.00000 2.11440 0.00000 FLUC PRESS> 0.00000 173.02096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.22603528E-05 -4.22603528E-05 E AT STEP 0 : -408.84916 -408.84916 CORR. COEFFICIENT : -0.11587854 -0.11587854 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.77291 248.82590 -660.59880 301.35954 DYNA PROP> 20.62006 -411.16694 255.41048 0.60597 267.37373 DYNA INTERN> 74.15087 110.31382 0.00000 36.33090 40.16108 DYNA EXTERN> -173.51663 -478.90564 0.00000 -269.13320 0.00000 DYNA PRESS> 0.00000 -178.24915 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 -411.12744 243.53932 -654.66677 294.95683 DYNA PROP> 22.20319 -408.81043 251.03132 2.31701 253.51296 DYNA INTERN> 85.06087 101.26390 0.00000 35.65525 33.88898 DYNA EXTERN> -159.27812 -486.41594 0.00000 -264.84170 0.00000 DYNA PRESS> 0.00000 -169.00864 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 -411.20493 237.43498 -648.63990 287.56370 DYNA PROP> 21.58443 -408.87945 244.79064 2.32548 -198.72278 DYNA INTERN> 81.27817 116.73193 0.00000 32.75199 32.74031 DYNA EXTERN> -154.99485 -490.12650 0.00000 -267.02097 0.00000 DYNA PRESS> 0.00000 132.48185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.20493 237.43498 -648.63990 287.56370 DYNA PROP> 21.58443 -409.26620 244.79064 1.93873 -198.72278 DYNA INTERN> 81.27817 116.73193 0.00000 32.75199 32.74031 DYNA EXTERN> -154.99485 -490.12650 0.00000 -267.02097 0.00000 DYNA PRESS> 0.00000 132.48185 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 -410.68031 237.28128 -647.96158 287.37755 DYNA PROP> 22.43387 -408.91539 245.14979 1.76492 -90.10422 DYNA INTERN> 88.63161 108.51571 0.00000 33.17101 31.12357 DYNA EXTERN> -153.53716 -487.75712 0.00000 -268.10920 0.00000 DYNA PRESS> 0.00000 60.06948 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 -411.50319 250.34229 -661.84548 303.19608 DYNA PROP> 21.58533 -408.76722 257.33808 2.73598 362.85282 DYNA INTERN> 88.95218 107.35130 0.00000 30.66919 34.90383 DYNA EXTERN> -172.69147 -483.99847 0.00000 -267.03205 0.00000 DYNA PRESS> 0.00000 -241.90188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.50319 250.34229 -661.84548 303.19608 DYNA PROP> 21.58533 -407.98541 257.33808 3.51778 362.85282 DYNA INTERN> 88.95218 107.35130 0.00000 30.66919 34.90383 DYNA EXTERN> -172.69147 -483.99847 0.00000 -267.03205 0.00000 DYNA PRESS> 0.00000 -241.90188 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 -411.54903 247.54223 -659.09126 299.80485 DYNA PROP> 20.97174 -408.97177 254.51066 2.57727 -172.22469 DYNA INTERN> 73.18419 97.10011 0.00000 32.79410 41.89443 DYNA EXTERN> -148.29950 -487.59206 0.00000 -268.17253 0.00000 DYNA PRESS> 0.00000 114.81646 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 -411.21895 226.31219 -637.53114 274.09259 DYNA PROP> 22.09648 -409.12513 233.71421 2.09382 -179.08450 DYNA INTERN> 86.57116 121.59802 0.00000 28.99044 33.82679 DYNA EXTERN> -162.14016 -476.62294 0.00000 -269.75445 0.00000 DYNA PRESS> 0.00000 119.38967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.21895 226.31219 -637.53114 274.09259 DYNA PROP> 22.09648 -407.82872 233.71421 3.39023 -179.08450 DYNA INTERN> 86.57116 121.59802 0.00000 28.99044 33.82679 DYNA EXTERN> -162.14016 -476.62294 0.00000 -269.75445 0.00000 DYNA PRESS> 0.00000 119.38967 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 -411.45212 233.31197 -644.76409 282.57021 DYNA PROP> 21.36802 -408.96165 240.39883 2.49047 -43.57909 DYNA INTERN> 77.23076 118.88149 0.00000 37.57572 39.97730 DYNA EXTERN> -157.06926 -491.93341 0.00000 -269.42670 0.00000 DYNA PRESS> 0.00000 29.05273 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 -411.52686 246.22034 -657.74720 298.20387 DYNA PROP> 21.00858 -408.81345 253.21782 2.71341 417.48111 DYNA INTERN> 80.54345 100.24662 0.00000 39.97628 36.24658 DYNA EXTERN> -159.14537 -485.61528 0.00000 -269.99948 0.00000 DYNA PRESS> 0.00000 -278.32074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.52686 246.22034 -657.74720 298.20387 DYNA PROP> 21.00858 -410.15566 253.21782 1.37120 417.48111 DYNA INTERN> 80.54345 100.24662 0.00000 39.97628 36.24658 DYNA EXTERN> -159.14537 -485.61528 0.00000 -269.99948 0.00000 DYNA PRESS> 0.00000 -278.32074 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 -411.68093 249.24562 -660.92655 301.86787 DYNA PROP> 20.82023 -409.08913 256.39559 2.59180 482.08291 DYNA INTERN> 72.39159 112.62044 0.00000 32.39947 36.61665 DYNA EXTERN> -160.21676 -486.19582 0.00000 -268.54211 0.00000 DYNA PRESS> 0.00000 -321.38861 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 -411.32573 228.21401 -639.53974 276.39595 DYNA PROP> 21.75475 -408.86300 235.75754 2.46273 192.66627 DYNA INTERN> 84.36580 114.88003 0.00000 34.03032 36.59188 DYNA EXTERN> -150.52343 -488.52897 0.00000 -270.35537 0.00000 DYNA PRESS> 0.00000 -128.44418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.34368 242.53760 -653.88128 293.74361 AVER PROP> 21.58502 -408.91565 249.82225 2.42803 256.25403 AVER INTERN> 82.70964 107.83981 0.00000 33.67432 34.38589 AVER EXTERN> -160.83265 -482.89001 0.00000 -268.76828 0.00000 AVER PRESS> 0.00000 -170.83602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1512.00000 0.42631 8.29624 8.57652 10.04779 FLUC PROP> 0.68966 0.11016 8.01829 0.45437 271.73321 FLUC INTERN> 6.29095 7.51985 0.00000 3.97804 4.30176 FLUC EXTERN> 6.81802 5.77641 0.00000 1.66561 0.00000 FLUC PRESS> 0.00000 181.15548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.84545002E-04 -1.84545002E-04 E AT STEP 0 : -408.82329 -408.82329 CORR. COEFFICIENT : -0.48359804 -0.48359804 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.32573 228.21401 -639.53974 276.39595 DYNA PROP> 21.75475 -409.56114 235.75754 1.76458 192.66627 DYNA INTERN> 84.36580 114.88003 0.00000 34.03032 36.59188 DYNA EXTERN> -150.52343 -488.52897 0.00000 -270.35537 0.00000 DYNA PRESS> 0.00000 -128.44418 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 -411.62072 251.65307 -663.27378 304.78360 DYNA PROP> 21.20541 -408.89249 258.93428 2.72822 65.03581 DYNA INTERN> 79.00826 96.30416 0.00000 38.17846 33.61083 DYNA EXTERN> -146.40345 -493.18656 0.00000 -270.78548 0.00000 DYNA PRESS> 0.00000 -43.35721 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 -410.82777 228.49556 -639.32333 276.73694 DYNA PROP> 22.45307 -408.95466 236.43021 1.87310 201.20870 DYNA INTERN> 84.10022 106.28439 0.00000 41.83545 41.58441 DYNA EXTERN> -148.90659 -496.93291 0.00000 -267.28830 0.00000 DYNA PRESS> 0.00000 -134.13914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.82777 228.49556 -639.32333 276.73694 DYNA PROP> 22.45307 -408.84536 236.43021 1.98241 201.20870 DYNA INTERN> 84.10022 106.28439 0.00000 41.83545 41.58441 DYNA EXTERN> -148.90659 -496.93291 0.00000 -267.28830 0.00000 DYNA PRESS> 0.00000 -134.13914 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 -411.81375 245.89312 -657.70687 297.80757 DYNA PROP> 21.15243 -408.90107 253.04728 2.91269 289.18989 DYNA INTERN> 75.74445 101.22311 0.00000 35.26048 41.48726 DYNA EXTERN> -155.67038 -484.90587 0.00000 -270.84592 0.00000 DYNA PRESS> 0.00000 -192.79326 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 -411.27888 242.79853 -654.07741 294.05963 DYNA PROP> 22.47356 -409.03095 250.54902 2.24793 483.48929 DYNA INTERN> 87.28435 109.36053 0.00000 37.85170 35.77072 DYNA EXTERN> -166.01193 -486.64481 0.00000 -271.68796 0.00000 DYNA PRESS> 0.00000 -322.32620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.27888 242.79853 -654.07741 294.05963 DYNA PROP> 22.47356 -410.92847 250.54902 0.35040 483.48929 DYNA INTERN> 87.28435 109.36053 0.00000 37.85170 35.77072 DYNA EXTERN> -166.01193 -486.64481 0.00000 -271.68796 0.00000 DYNA PRESS> 0.00000 -322.32620 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 -411.43699 238.08380 -649.52079 288.34951 DYNA PROP> 22.12367 -408.87018 245.64418 2.56681 251.95637 DYNA INTERN> 85.49257 98.25747 0.00000 32.75617 38.73553 DYNA EXTERN> -150.93200 -482.67546 0.00000 -271.15507 0.00000 DYNA PRESS> 0.00000 -167.97091 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 -411.91648 234.26220 -646.17868 283.72106 DYNA PROP> 21.23885 -408.97436 241.31224 2.94212 83.51541 DYNA INTERN> 80.24211 116.35778 0.00000 26.94935 30.63489 DYNA EXTERN> -153.58036 -471.58325 0.00000 -275.19921 0.00000 DYNA PRESS> 0.00000 -55.67694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04632 OLD TEMPERATURE - 283.7211 NEW TEMPERATURE - 310.6114 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6155992 VELOCITY : 2.01728480E-14 -2.34989095E-14 8.62065378E-03 ANGULAR MOMENTUM : 8.1628652 -162.06747 3.50919263E-10 KINETIC ENERGY : 0.13069026 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.86636 256.31233 -646.17868 310.42654 DYNA PROP> 21.23885 -387.51318 263.37096 2.35317 86.69284 DYNA INTERN> 80.24211 116.35778 0.00000 26.94935 30.63489 DYNA EXTERN> -153.58036 -471.58325 0.00000 -275.19921 0.00000 DYNA PRESS> 0.00000 -57.79523 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 -388.68729 242.69181 -631.37910 293.93038 DYNA PROP> 22.42871 -386.41228 250.69641 2.27501 570.99776 DYNA INTERN> 89.81344 116.70149 0.00000 38.23433 33.29331 DYNA EXTERN> -161.18980 -477.10556 0.00000 -271.12631 0.00000 DYNA PRESS> 0.00000 -380.66518 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 -389.20197 261.02718 -650.22915 316.13683 DYNA PROP> 21.97675 -386.27869 268.53448 2.92327 335.56757 DYNA INTERN> 94.00308 108.64482 0.00000 30.88058 33.31962 DYNA EXTERN> -161.83952 -483.88817 0.00000 -271.34955 0.00000 DYNA PRESS> 0.00000 -223.71171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.20197 261.02718 -650.22915 316.13683 DYNA PROP> 21.97675 -388.21411 268.53448 0.98786 335.56757 DYNA INTERN> 94.00308 108.64482 0.00000 30.88058 33.31962 DYNA EXTERN> -161.83952 -483.88817 0.00000 -271.34955 0.00000 DYNA PRESS> 0.00000 -223.71171 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 -388.80874 253.12076 -641.92950 306.56116 DYNA PROP> 22.51751 -386.25817 261.07017 2.55057 -367.50374 DYNA INTERN> 84.49936 117.52546 0.00000 28.60371 30.66886 DYNA EXTERN> -150.94649 -482.95611 0.00000 -269.32429 0.00000 DYNA PRESS> 0.00000 245.00249 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 -389.18793 261.11046 -650.29839 316.23769 DYNA PROP> 22.36159 -386.42835 268.88717 2.75958 30.64460 DYNA INTERN> 87.63023 110.25654 0.00000 35.51615 33.50814 DYNA EXTERN> -156.27378 -490.30856 0.00000 -270.62710 0.00000 DYNA PRESS> 0.00000 -20.42973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.44186 243.93828 -646.38014 295.44002 AVER PROP> 21.97664 -399.90019 251.56484 2.54167 257.51815 AVER INTERN> 84.96731 108.24384 0.00000 34.72739 35.16628 AVER EXTERN> -157.62701 -480.58200 0.00000 -271.27594 0.00000 AVER PRESS> 0.00000 -171.67877 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1514.00000 11.01266 9.75549 10.21292 11.81513 FLUC PROP> 0.68878 11.05884 9.64420 0.43716 222.13578 FLUC INTERN> 7.15982 6.89453 0.00000 4.00539 3.82680 FLUC EXTERN> 6.05630 6.24697 0.00000 1.80167 0.00000 FLUC PRESS> 0.00000 148.09052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.24877636E-02 3.24877636E-02 E AT STEP 0 : -416.16031 -416.16031 CORR. COEFFICIENT : 0.84804563 0.84804563 VELOCITIES HAVE BEEN SCALED - 0.98422 OLD TEMPERATURE - 316.2377 NEW TEMPERATURE - 306.3333 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6523813 VELOCITY : 2.32577149E-16 -1.03706429E-15 -3.85495678E-03 ANGULAR MOMENTUM : 17.071235 -45.678364 -1.02375106E-10 KINETIC ENERGY : 2.61337562E-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> 757000 1514.00000 -397.39399 252.90440 -650.29839 306.29912 DYNA PROP> 22.36159 -394.80481 260.67928 2.58918 29.66664 DYNA INTERN> 87.63023 110.25654 0.00000 35.51615 33.50814 DYNA EXTERN> -156.27378 -490.30856 0.00000 -270.62710 0.00000 DYNA PRESS> 0.00000 -19.77776 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 -397.63335 245.87381 -643.50716 297.78419 DYNA PROP> 20.94400 -394.70848 253.16869 2.92486 654.32777 DYNA INTERN> 81.58553 122.90864 0.00000 27.41527 40.16302 DYNA EXTERN> -173.68864 -469.77698 0.00000 -272.11400 0.00000 DYNA PRESS> 0.00000 -436.21851 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 -397.09240 253.45904 -650.55144 306.97085 DYNA PROP> 22.06412 -394.65624 261.09245 2.43616 138.94891 DYNA INTERN> 90.07648 98.26635 0.00000 29.71691 34.03216 DYNA EXTERN> -155.87203 -475.28784 0.00000 -271.48347 0.00000 DYNA PRESS> 0.00000 -92.63261 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> 757200 1514.40000 -397.09240 253.45904 -650.55144 306.97085 DYNA PROP> 22.06412 -393.79264 261.09245 3.29976 138.94891 DYNA INTERN> 90.07648 98.26635 0.00000 29.71691 34.03216 DYNA EXTERN> -155.87203 -475.28784 0.00000 -271.48347 0.00000 DYNA PRESS> 0.00000 -92.63261 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 -397.55464 256.03057 -653.58520 310.08530 DYNA PROP> 21.23566 -394.53470 263.15767 3.01993 686.52469 DYNA INTERN> 87.39447 108.60116 0.00000 24.83341 31.93007 DYNA EXTERN> -159.20928 -477.83096 0.00000 -269.30408 0.00000 DYNA PRESS> 0.00000 -457.68313 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 -397.25298 249.14518 -646.39817 301.74623 DYNA PROP> 21.52756 -394.72279 256.58613 2.53019 468.05252 DYNA INTERN> 79.99491 113.07513 0.00000 30.64436 31.68216 DYNA EXTERN> -157.63805 -474.52259 0.00000 -269.63410 0.00000 DYNA PRESS> 0.00000 -312.03502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.25298 249.14518 -646.39817 301.74623 DYNA PROP> 21.52756 -397.00432 256.58613 0.24866 468.05252 DYNA INTERN> 79.99491 113.07513 0.00000 30.64436 31.68216 DYNA EXTERN> -157.63805 -474.52259 0.00000 -269.63410 0.00000 DYNA PRESS> 0.00000 -312.03502 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 -396.40529 240.00057 -636.40586 290.67095 DYNA PROP> 23.17797 -394.89713 248.43235 1.50816 151.27697 DYNA INTERN> 92.67595 109.10175 0.00000 40.44078 29.56978 DYNA EXTERN> -158.88425 -477.22526 0.00000 -272.08461 0.00000 DYNA PRESS> 0.00000 -100.85131 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 -397.73691 256.25825 -653.99517 310.36105 DYNA PROP> 20.57549 -394.68660 263.16285 3.05032 -52.39936 DYNA INTERN> 76.25686 113.11383 0.00000 40.53701 30.67451 DYNA EXTERN> -158.81450 -484.96777 0.00000 -270.79511 0.00000 DYNA PRESS> 0.00000 34.93291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.73691 256.25825 -653.99517 310.36105 DYNA PROP> 20.57549 -396.74494 263.16285 0.99197 -52.39936 DYNA INTERN> 76.25686 113.11383 0.00000 40.53701 30.67451 DYNA EXTERN> -158.81450 -484.96777 0.00000 -270.79511 0.00000 DYNA PRESS> 0.00000 34.93291 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 -396.69014 239.73878 -636.42892 290.35389 DYNA PROP> 22.21188 -394.61852 247.53159 2.07162 399.08728 DYNA INTERN> 90.68770 108.06469 0.00000 34.22785 39.50516 DYNA EXTERN> -150.80416 -487.05595 0.00000 -271.05421 0.00000 DYNA PRESS> 0.00000 -266.05819 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 -397.49861 250.77954 -648.27816 303.72565 DYNA PROP> 20.95967 -394.65283 257.78335 2.84579 -176.08301 DYNA INTERN> 78.17391 111.66108 0.00000 34.78817 35.40582 DYNA EXTERN> -155.36205 -482.98856 0.00000 -269.95652 0.00000 DYNA PRESS> 0.00000 117.38867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.49861 250.77954 -648.27816 303.72565 DYNA PROP> 20.95967 -395.45294 257.78335 2.04567 -176.08301 DYNA INTERN> 78.17391 111.66108 0.00000 34.78817 35.40582 DYNA EXTERN> -155.36205 -482.98856 0.00000 -269.95652 0.00000 DYNA PRESS> 0.00000 117.38867 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 -397.47841 253.16871 -650.64713 306.61924 DYNA PROP> 21.33343 -394.37973 260.06762 3.09868 139.23240 DYNA INTERN> 85.11704 108.32333 0.00000 29.90722 34.38724 DYNA EXTERN> -151.56508 -486.51107 0.00000 -270.30580 0.00000 DYNA PRESS> 0.00000 -92.82160 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 -396.86755 241.55833 -638.42588 292.55760 DYNA PROP> 21.64605 -394.55312 249.02784 2.31443 503.92411 DYNA INTERN> 84.63948 118.81614 0.00000 35.20670 39.96377 DYNA EXTERN> -171.96094 -472.36947 0.00000 -272.72156 0.00000 DYNA PRESS> 0.00000 -335.94940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.15654 248.63255 -645.78909 301.12536 AVER PROP> 21.85002 -394.65435 256.13667 2.50219 242.71488 AVER INTERN> 85.40470 109.80660 0.00000 33.69407 36.00576 AVER EXTERN> -158.77316 -481.50918 0.00000 -270.41788 0.00000 AVER PRESS> 0.00000 -161.80992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1516.00000 0.43193 8.04889 8.30770 9.74822 FLUC PROP> 0.68562 0.11383 7.76668 0.45283 247.19163 FLUC INTERN> 6.46809 7.31688 0.00000 4.25338 3.98448 FLUC EXTERN> 6.24200 5.90840 0.00000 1.53438 0.00000 FLUC PRESS> 0.00000 164.79442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07472374E-04 2.07472374E-04 E AT STEP 0 : -394.75819 -394.75819 CORR. COEFFICIENT : 0.52614046 0.52614046 VELOCITIES HAVE BEEN SCALED - 0.98767 OLD TEMPERATURE - 292.5576 NEW TEMPERATURE - 285.3854 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6757369 VELOCITY : -6.88994021E-15 -1.09495605E-15 -1.81510258E-03 ANGULAR MOMENTUM : 189.10122 140.96657 5.32228659E-11 KINETIC ENERGY : 5.79382213E-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> 758000 1516.00000 -402.83727 235.58861 -638.42588 285.32751 DYNA PROP> 21.64605 -400.34606 243.05733 2.49122 503.33303 DYNA INTERN> 84.63948 118.81614 0.00000 35.20670 39.96377 DYNA EXTERN> -171.96094 -472.36947 0.00000 -272.72156 0.00000 DYNA PRESS> 0.00000 -335.55535 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 -402.73823 252.11717 -654.85540 305.34568 DYNA PROP> 21.66875 -400.53543 259.51587 2.20280 483.72432 DYNA INTERN> 88.96396 102.66957 0.00000 31.54857 40.03160 DYNA EXTERN> -176.64379 -472.23707 0.00000 -269.18823 0.00000 DYNA PRESS> 0.00000 -322.48288 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 -403.18417 246.56781 -649.75198 298.62470 DYNA PROP> 20.47127 -400.27578 253.23046 2.90839 281.79921 DYNA INTERN> 75.73055 114.66975 0.00000 34.55818 35.87951 DYNA EXTERN> -170.30787 -473.95576 0.00000 -266.32633 0.00000 DYNA PRESS> 0.00000 -187.86614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18417 246.56781 -649.75198 298.62470 DYNA PROP> 20.47127 -400.90308 253.23046 2.28109 281.79921 DYNA INTERN> 75.73055 114.66975 0.00000 34.55818 35.87951 DYNA EXTERN> -170.30787 -473.95576 0.00000 -266.32633 0.00000 DYNA PRESS> 0.00000 -187.86614 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 -402.38912 237.60743 -639.99654 287.77255 DYNA PROP> 22.16408 -400.51476 245.12495 1.87436 -2.77324 DYNA INTERN> 83.46125 116.41705 0.00000 36.63730 34.59313 DYNA EXTERN> -168.46632 -472.74150 0.00000 -269.89746 0.00000 DYNA PRESS> 0.00000 1.84883 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 -402.26715 241.52750 -643.79466 292.52026 DYNA PROP> 21.93846 -400.41923 249.05344 1.84792 -256.44453 DYNA INTERN> 88.01913 107.60308 0.00000 34.69450 30.93440 DYNA EXTERN> -158.05346 -479.68595 0.00000 -267.30636 0.00000 DYNA PRESS> 0.00000 170.96302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.26715 241.52750 -643.79466 292.52026 DYNA PROP> 21.93846 -400.82403 249.05344 1.44313 -256.44453 DYNA INTERN> 88.01913 107.60308 0.00000 34.69450 30.93440 DYNA EXTERN> -158.05346 -479.68595 0.00000 -267.30636 0.00000 DYNA PRESS> 0.00000 170.96302 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 -402.68760 254.47142 -657.15902 308.19698 DYNA PROP> 21.76906 -400.30721 261.59093 2.38039 503.65567 DYNA INTERN> 85.41363 109.62787 0.00000 36.59479 24.93369 DYNA EXTERN> -161.50230 -486.19494 0.00000 -266.03177 0.00000 DYNA PRESS> 0.00000 -335.77045 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 -402.36281 234.38775 -636.75056 283.87311 DYNA PROP> 22.17024 -400.35805 241.86237 2.00476 507.86587 DYNA INTERN> 88.63183 109.12520 0.00000 35.64359 36.12678 DYNA EXTERN> -162.97509 -474.89888 0.00000 -268.40399 0.00000 DYNA PRESS> 0.00000 -338.57725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.36281 234.38775 -636.75056 283.87311 DYNA PROP> 22.17024 -397.43656 241.86237 4.92625 507.86587 DYNA INTERN> 88.63183 109.12520 0.00000 35.64359 36.12678 DYNA EXTERN> -162.97509 -474.89888 0.00000 -268.40399 0.00000 DYNA PRESS> 0.00000 -338.57725 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 -402.95605 247.66808 -650.62413 299.95728 DYNA PROP> 20.99525 -400.20410 254.57953 2.75195 452.59849 DYNA INTERN> 87.11052 112.59520 0.00000 30.31224 38.31778 DYNA EXTERN> -177.64973 -478.68553 0.00000 -262.62461 0.00000 DYNA PRESS> 0.00000 -301.73233 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 -402.15801 238.93523 -641.09325 289.38069 DYNA PROP> 22.44297 -400.25352 246.69081 1.90449 248.31959 DYNA INTERN> 89.72065 118.45415 0.00000 32.47606 34.03910 DYNA EXTERN> -165.32979 -491.22934 0.00000 -259.22408 0.00000 DYNA PRESS> 0.00000 -165.54639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15801 238.93523 -641.09325 289.38069 DYNA PROP> 22.44297 -398.81592 246.69081 3.34209 248.31959 DYNA INTERN> 89.72065 118.45415 0.00000 32.47606 34.03910 DYNA EXTERN> -165.32979 -491.22934 0.00000 -259.22408 0.00000 DYNA PRESS> 0.00000 -165.54639 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 -403.30803 259.59843 -662.90646 314.40643 DYNA PROP> 19.46079 -400.35502 265.96718 2.95301 126.21587 DYNA INTERN> 76.46384 110.67756 0.00000 30.54124 31.38092 DYNA EXTERN> -161.88297 -486.58944 0.00000 -263.49761 0.00000 DYNA PRESS> 0.00000 -84.14392 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 -402.71279 247.04587 -649.75866 299.20370 DYNA PROP> 20.77216 -400.48248 254.04086 2.23031 44.73779 DYNA INTERN> 82.81828 107.78929 0.00000 33.46821 40.32309 DYNA EXTERN> -156.71907 -490.38780 0.00000 -267.05067 0.00000 DYNA PRESS> 0.00000 -29.82519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.76432 245.27484 -648.03916 297.05876 AVER PROP> 21.32036 -400.38046 252.42878 2.38386 253.81312 AVER INTERN> 82.86798 108.32646 0.00000 34.97233 35.58623 AVER EXTERN> -163.05526 -480.74670 0.00000 -265.99021 0.00000 AVER PRESS> 0.00000 -169.20875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1518.00000 0.36099 8.09097 8.30090 9.79918 FLUC PROP> 0.60638 0.11035 7.88828 0.37434 282.58685 FLUC INTERN> 6.20039 6.54580 0.00000 3.87499 4.21095 FLUC EXTERN> 6.41348 6.09463 0.00000 3.10459 0.00000 FLUC PRESS> 0.00000 188.39123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.29680583E-04 2.29680583E-04 E AT STEP 0 : -400.49541 -400.49541 CORR. COEFFICIENT : 0.60083914 0.60083914 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.71279 247.04587 -649.75866 299.20370 DYNA PROP> 20.77216 -402.46148 254.04086 0.25131 44.73779 DYNA INTERN> 82.81828 107.78929 0.00000 33.46821 40.32309 DYNA EXTERN> -156.71907 -490.38780 0.00000 -267.05067 0.00000 DYNA PRESS> 0.00000 -29.82519 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 -402.93264 247.85254 -650.78518 300.18068 DYNA PROP> 20.95923 -400.45238 254.54615 2.48026 490.03172 DYNA INTERN> 84.05358 97.95169 0.00000 32.79127 40.39926 DYNA EXTERN> -162.57352 -475.55210 0.00000 -267.85537 0.00000 DYNA PRESS> 0.00000 -326.68782 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 -402.70054 249.59832 -652.29886 302.29504 DYNA PROP> 21.06405 -400.47598 256.69260 2.22456 341.29099 DYNA INTERN> 81.32615 100.69129 0.00000 28.97737 40.03361 DYNA EXTERN> -157.23687 -481.04947 0.00000 -265.04095 0.00000 DYNA PRESS> 0.00000 -227.52733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.70054 249.59832 -652.29886 302.29504 DYNA PROP> 21.06405 -401.52065 256.69260 1.17989 341.29099 DYNA INTERN> 81.32615 100.69129 0.00000 28.97737 40.03361 DYNA EXTERN> -157.23687 -481.04947 0.00000 -265.04095 0.00000 DYNA PRESS> 0.00000 -227.52733 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 -402.58674 240.83368 -643.42042 291.67995 DYNA PROP> 21.74307 -400.56686 248.07616 2.01988 90.28318 DYNA INTERN> 82.78665 109.44193 0.00000 39.86213 36.78733 DYNA EXTERN> -156.18222 -495.33165 0.00000 -260.78458 0.00000 DYNA PRESS> 0.00000 -60.18878 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 -402.92935 244.88926 -647.81861 296.59177 DYNA PROP> 21.43234 -400.70164 251.92111 2.22771 296.01036 DYNA INTERN> 79.58022 108.77870 0.00000 39.68000 37.56929 DYNA EXTERN> -154.15606 -492.46828 0.00000 -266.80247 0.00000 DYNA PRESS> 0.00000 -197.34024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92935 244.88926 -647.81861 296.59177 DYNA PROP> 21.43234 -400.57555 251.92111 2.35380 296.01036 DYNA INTERN> 79.58022 108.77870 0.00000 39.68000 37.56929 DYNA EXTERN> -154.15606 -492.46828 0.00000 -266.80247 0.00000 DYNA PRESS> 0.00000 -197.34024 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 -402.96507 241.98766 -644.95273 293.07756 DYNA PROP> 21.28868 -400.81152 249.07025 2.15356 177.93150 DYNA INTERN> 75.42823 111.37609 0.00000 34.45363 47.13867 DYNA EXTERN> -159.32029 -485.42270 0.00000 -268.60635 0.00000 DYNA PRESS> 0.00000 -118.62100 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 -402.95908 248.56644 -651.52551 301.04530 DYNA PROP> 21.58882 -400.53719 255.63683 2.42189 73.32479 DYNA INTERN> 89.36985 104.84757 0.00000 37.95438 31.13817 DYNA EXTERN> -166.79716 -480.21647 0.00000 -267.82185 0.00000 DYNA PRESS> 0.00000 -48.88319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.95908 248.56644 -651.52551 301.04530 DYNA PROP> 21.58882 -398.68111 255.63683 4.27796 73.32479 DYNA INTERN> 89.36985 104.84757 0.00000 37.95438 31.13817 DYNA EXTERN> -166.79716 -480.21647 0.00000 -267.82185 0.00000 DYNA PRESS> 0.00000 -48.88319 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 -402.65447 238.06839 -640.72285 288.33084 DYNA PROP> 21.52403 -400.58797 245.55234 2.06650 686.92077 DYNA INTERN> 86.91851 109.71408 0.00000 38.91398 37.06472 DYNA EXTERN> -172.54570 -471.56839 0.00000 -269.22006 0.00000 DYNA PRESS> 0.00000 -457.94718 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 -403.46251 250.29657 -653.75908 303.14071 DYNA PROP> 19.92627 -400.48632 256.93993 2.97619 52.31767 DYNA INTERN> 69.94249 102.36406 0.00000 37.83286 37.03487 DYNA EXTERN> -164.05967 -471.43970 0.00000 -265.43399 0.00000 DYNA PRESS> 0.00000 -34.87844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.46251 250.29657 -653.75908 303.14071 DYNA PROP> 19.92627 -400.46183 256.93993 3.00068 52.31767 DYNA INTERN> 69.94249 102.36406 0.00000 37.83286 37.03487 DYNA EXTERN> -164.05967 -471.43970 0.00000 -265.43399 0.00000 DYNA PRESS> 0.00000 -34.87844 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 -403.39906 260.05808 -663.45714 314.96313 DYNA PROP> 20.68405 -400.57344 266.77267 2.82561 219.79244 DYNA INTERN> 77.25244 103.76074 0.00000 27.94574 31.86007 DYNA EXTERN> -147.51754 -491.43319 0.00000 -265.32539 0.00000 DYNA PRESS> 0.00000 -146.52829 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 -402.76824 234.30834 -637.07658 283.77694 DYNA PROP> 21.55558 -400.61063 241.37077 2.15761 -28.65733 DYNA INTERN> 75.83355 118.34507 0.00000 28.32874 43.12456 DYNA EXTERN> -163.97596 -471.08701 0.00000 -267.64551 0.00000 DYNA PRESS> 0.00000 19.10489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.92104 246.08343 -649.00448 298.03807 AVER PROP> 21.03292 -400.57926 253.10433 2.34178 250.95838 AVER INTERN> 79.97456 109.02495 0.00000 34.86419 38.66616 AVER EXTERN> -161.00385 -483.87891 0.00000 -266.65157 0.00000 AVER PRESS> 0.00000 -167.30558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1520.00000 0.33870 8.04152 8.23432 9.73929 FLUC PROP> 0.57229 0.11202 7.84572 0.34938 239.08863 FLUC INTERN> 5.89553 6.52247 0.00000 4.56139 4.35818 FLUC EXTERN> 6.63020 5.75614 0.00000 2.16686 0.00000 FLUC PRESS> 0.00000 159.39242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.66496577E-04 -1.66496577E-04 E AT STEP 0 : -400.49593 -400.49593 CORR. COEFFICIENT : -0.42907838 -0.42907838 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.76824 234.30834 -637.07658 283.77694 DYNA PROP> 21.55558 -398.02356 241.37077 4.74467 -28.65733 DYNA INTERN> 75.83355 118.34507 0.00000 28.32874 43.12456 DYNA EXTERN> -163.97596 -471.08701 0.00000 -267.64551 0.00000 DYNA PRESS> 0.00000 19.10489 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 -402.59100 237.72938 -640.32038 287.92026 DYNA PROP> 21.47219 -400.52529 244.99348 2.06571 646.27588 DYNA INTERN> 89.76681 103.64843 0.00000 33.45472 39.09869 DYNA EXTERN> -158.53559 -480.00117 0.00000 -267.75228 0.00000 DYNA PRESS> 0.00000 -430.85059 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 -403.42476 251.94076 -655.36552 305.13203 DYNA PROP> 20.37545 -400.63583 258.38208 2.78893 -26.22473 DYNA INTERN> 73.67203 114.36653 0.00000 33.18780 31.80822 DYNA EXTERN> -155.72119 -485.34893 0.00000 -267.32998 0.00000 DYNA PRESS> 0.00000 17.48315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.42476 251.94076 -655.36552 305.13203 DYNA PROP> 20.37545 -400.53655 258.38208 2.88822 -26.22473 DYNA INTERN> 73.67203 114.36653 0.00000 33.18780 31.80822 DYNA EXTERN> -155.72119 -485.34893 0.00000 -267.32998 0.00000 DYNA PRESS> 0.00000 17.48315 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 -402.97117 240.12882 -643.09998 290.82627 DYNA PROP> 21.37328 -400.74261 247.02863 2.22856 256.93760 DYNA INTERN> 79.97839 97.66204 0.00000 43.56381 38.48090 DYNA EXTERN> -154.02446 -483.16725 0.00000 -265.59341 0.00000 DYNA PRESS> 0.00000 -171.29173 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 -402.63781 236.30587 -638.94368 286.19620 DYNA PROP> 22.38081 -400.76149 243.92060 1.87631 860.02716 DYNA INTERN> 100.23052 113.23128 0.00000 34.21089 33.05724 DYNA EXTERN> -166.50035 -486.52983 0.00000 -266.64342 0.00000 DYNA PRESS> 0.00000 -573.35144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.63781 236.30587 -638.94368 286.19620 DYNA PROP> 22.38081 -398.39834 243.92060 4.23947 860.02716 DYNA INTERN> 100.23052 113.23128 0.00000 34.21089 33.05724 DYNA EXTERN> -166.50035 -486.52983 0.00000 -266.64342 0.00000 DYNA PRESS> 0.00000 -573.35144 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 -403.08588 258.12012 -661.20599 312.61601 DYNA PROP> 21.43433 -400.78815 265.15288 2.29773 170.19474 DYNA INTERN> 79.99276 105.94822 0.00000 33.24766 33.66300 DYNA EXTERN> -157.94675 -488.83631 0.00000 -267.27457 0.00000 DYNA PRESS> 0.00000 -113.46316 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 -402.98730 248.20960 -651.19690 300.61312 DYNA PROP> 21.57044 -400.55124 255.19549 2.43606 419.88313 DYNA INTERN> 84.26323 103.72306 0.00000 37.46623 35.26932 DYNA EXTERN> -166.99220 -479.39325 0.00000 -265.53329 0.00000 DYNA PRESS> 0.00000 -279.92208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.98730 248.20960 -651.19690 300.61312 DYNA PROP> 21.57044 -401.41099 255.19549 1.57631 419.88313 DYNA INTERN> 84.26323 103.72306 0.00000 37.46623 35.26932 DYNA EXTERN> -166.99220 -479.39325 0.00000 -265.53329 0.00000 DYNA PRESS> 0.00000 -279.92208 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 -403.16757 249.57624 -652.74381 302.26830 DYNA PROP> 21.13730 -400.55949 256.58348 2.60807 -57.95108 DYNA INTERN> 67.97277 109.78045 0.00000 33.88745 47.68465 DYNA EXTERN> -157.43561 -490.10931 0.00000 -264.52421 0.00000 DYNA PRESS> 0.00000 38.63405 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 -402.76619 238.64601 -641.41220 289.03041 DYNA PROP> 21.92266 -400.69324 246.13167 2.07294 754.80816 DYNA INTERN> 93.85555 104.40188 0.00000 39.58109 37.64341 DYNA EXTERN> -162.86971 -484.21137 0.00000 -269.81304 0.00000 DYNA PRESS> 0.00000 -503.20544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.76619 238.64601 -641.41220 289.03041 DYNA PROP> 21.92266 -399.96444 246.13167 2.80175 754.80816 DYNA INTERN> 93.85555 104.40188 0.00000 39.58109 37.64341 DYNA EXTERN> -162.86971 -484.21137 0.00000 -269.81304 0.00000 DYNA PRESS> 0.00000 -503.20544 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 -402.61127 240.10632 -642.71760 290.79903 DYNA PROP> 21.86192 -400.64463 247.73691 1.96664 518.71043 DYNA INTERN> 79.91739 107.51177 0.00000 40.00662 39.38299 DYNA EXTERN> -162.05182 -480.27306 0.00000 -267.21149 0.00000 DYNA PRESS> 0.00000 -345.80695 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 -402.70764 241.86715 -644.57479 292.93162 DYNA PROP> 21.79073 -400.75276 249.44065 1.95489 -103.33598 DYNA INTERN> 80.51074 107.50142 0.00000 32.65332 47.14371 DYNA EXTERN> -156.18229 -488.28142 0.00000 -267.92028 0.00000 DYNA PRESS> 0.00000 68.89065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.98390 246.37881 -649.36271 298.39581 AVER PROP> 21.24918 -400.63285 253.43810 2.35105 255.64549 AVER INTERN> 80.81178 108.11468 0.00000 34.69651 36.91879 AVER EXTERN> -158.76700 -484.45455 0.00000 -266.68293 0.00000 AVER PRESS> 0.00000 -170.43033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1522.00000 0.33358 8.27400 8.49377 10.02086 FLUC PROP> 0.58625 0.09426 8.06687 0.35332 236.08376 FLUC INTERN> 5.83348 7.09507 0.00000 3.84102 4.36279 FLUC EXTERN> 6.81783 5.98189 0.00000 1.47646 0.00000 FLUC PRESS> 0.00000 157.38918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.73877145E-05 2.73877145E-05 E AT STEP 0 : -400.64656 -400.64656 CORR. COEFFICIENT : 8.38742181E-02 8.38742181E-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> 761000 1522.00000 -402.70764 241.86715 -644.57479 292.93162 DYNA PROP> 21.79073 -403.36508 249.44065 -0.65744 -103.33598 DYNA INTERN> 80.51074 107.50142 0.00000 32.65332 47.14371 DYNA EXTERN> -156.18229 -488.28142 0.00000 -267.92028 0.00000 DYNA PRESS> 0.00000 68.89065 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 -402.95673 261.68201 -664.63874 316.92991 DYNA PROP> 21.67812 -400.66804 269.03152 2.28869 556.54198 DYNA INTERN> 87.60272 103.37944 0.00000 30.74651 29.61631 DYNA EXTERN> -158.88614 -487.26292 0.00000 -269.83467 0.00000 DYNA PRESS> 0.00000 -371.02799 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 -403.02234 246.22333 -649.24568 298.20750 DYNA PROP> 21.45658 -400.64032 253.67564 2.38202 101.95473 DYNA INTERN> 92.65940 101.16446 0.00000 33.71749 42.52811 DYNA EXTERN> -162.31064 -486.48009 0.00000 -270.52440 0.00000 DYNA PRESS> 0.00000 -67.96982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99006 OLD TEMPERATURE - 298.2075 NEW TEMPERATURE - 292.3089 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5027656 VELOCITY : 2.42807639E-15 2.73870325E-14 1.41604768E-03 ANGULAR MOMENTUM : -497.63026 115.76284 2.89277782E-11 KINETIC ENERGY : 3.52629434E-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> 761200 1522.40000 -408.11285 241.13283 -649.24568 292.04226 DYNA PROP> 21.45658 -405.63058 248.58351 2.48226 101.34410 DYNA INTERN> 92.65940 101.16446 0.00000 33.71749 42.52811 DYNA EXTERN> -162.31064 -486.48009 0.00000 -270.52440 0.00000 DYNA PRESS> 0.00000 -67.56273 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 -407.48554 229.28285 -636.76839 277.69044 DYNA PROP> 22.54588 -405.76279 237.46501 1.72275 448.22593 DYNA INTERN> 86.60875 114.75393 0.00000 29.76979 41.66555 DYNA EXTERN> -156.10106 -481.85730 0.00000 -271.60805 0.00000 DYNA PRESS> 0.00000 -298.81728 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 -408.75557 255.83894 -664.59451 309.85321 DYNA PROP> 21.21165 -405.99990 263.04182 2.75566 374.41129 DYNA INTERN> 77.51053 112.00482 0.00000 32.54941 29.39953 DYNA EXTERN> -158.10221 -486.25091 0.00000 -271.70568 0.00000 DYNA PRESS> 0.00000 -249.60753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.75557 255.83894 -664.59451 309.85321 DYNA PROP> 21.21165 -407.12029 263.04182 1.63528 374.41129 DYNA INTERN> 77.51053 112.00482 0.00000 32.54941 29.39953 DYNA EXTERN> -158.10221 -486.25091 0.00000 -271.70568 0.00000 DYNA PRESS> 0.00000 -249.60753 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 -408.63326 246.16459 -654.79785 298.13636 DYNA PROP> 21.36263 -405.72659 253.21524 2.90667 -42.45593 DYNA INTERN> 77.81377 96.79524 0.00000 33.23482 44.08151 DYNA EXTERN> -147.33440 -491.16624 0.00000 -268.22254 0.00000 DYNA PRESS> 0.00000 28.30395 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 -407.80744 235.37392 -643.18136 285.06750 DYNA PROP> 21.82190 -405.79604 242.97019 2.01140 477.69017 DYNA INTERN> 84.78799 109.26532 0.00000 33.92510 39.07160 DYNA EXTERN> -148.56628 -491.81711 0.00000 -269.84799 0.00000 DYNA PRESS> 0.00000 -318.46011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.80744 235.37392 -643.18136 285.06750 DYNA PROP> 21.82190 -405.84044 242.97019 1.96699 477.69017 DYNA INTERN> 84.78799 109.26532 0.00000 33.92510 39.07160 DYNA EXTERN> -148.56628 -491.81711 0.00000 -269.84799 0.00000 DYNA PRESS> 0.00000 -318.46011 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 -408.20753 234.29401 -642.50154 283.75959 DYNA PROP> 21.51737 -405.80114 241.42715 2.40639 63.84108 DYNA INTERN> 80.69488 103.27124 0.00000 33.22010 41.87037 DYNA EXTERN> -153.26210 -474.89979 0.00000 -273.39624 0.00000 DYNA PRESS> 0.00000 -42.56072 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 -408.52111 248.59691 -657.11802 301.08220 DYNA PROP> 21.34169 -406.03250 255.56796 2.48861 -23.72221 DYNA INTERN> 76.50639 111.04735 0.00000 27.43392 29.92872 DYNA EXTERN> -146.30686 -478.33139 0.00000 -277.39615 0.00000 DYNA PRESS> 0.00000 15.81480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.52111 248.59691 -657.11802 301.08220 DYNA PROP> 21.34169 -407.52582 255.56796 0.99529 -23.72221 DYNA INTERN> 76.50639 111.04735 0.00000 27.43392 29.92872 DYNA EXTERN> -146.30686 -478.33139 0.00000 -277.39615 0.00000 DYNA PRESS> 0.00000 15.81480 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 -408.57615 251.56497 -660.14112 304.67690 DYNA PROP> 20.52652 -405.84591 258.29925 2.73024 105.21048 DYNA INTERN> 68.86939 112.77627 0.00000 32.70821 32.49584 DYNA EXTERN> -157.38723 -478.30076 0.00000 -271.30283 0.00000 DYNA PRESS> 0.00000 -70.14032 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 -408.25846 230.44697 -638.70542 279.10034 DYNA PROP> 21.79527 -405.99939 237.74987 2.25907 -175.07941 DYNA INTERN> 88.63086 98.15367 0.00000 29.28806 36.69639 DYNA EXTERN> -141.03472 -476.69773 0.00000 -273.74196 0.00000 DYNA PRESS> 0.00000 116.71961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.25758 244.42348 -651.68107 296.02766 AVER PROP> 21.58894 -404.83171 251.69671 2.42588 250.78213 AVER INTERN> 82.67688 106.87817 0.00000 32.83608 36.34811 AVER EXTERN> -156.10033 -482.38319 0.00000 -271.93679 0.00000 AVER PRESS> 0.00000 -167.18809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1524.00000 2.11993 8.76010 8.56132 10.60959 FLUC PROP> 0.63911 2.08360 8.55138 0.40490 275.60794 FLUC INTERN> 6.06026 7.20456 0.00000 4.09830 4.07201 FLUC EXTERN> 6.77222 7.15112 0.00000 2.54800 0.00000 FLUC PRESS> 0.00000 183.73863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.09874388E-03 -5.09874388E-03 E AT STEP 0 : -402.27979 -402.27979 CORR. COEFFICIENT : -0.70641051 -0.70641051 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.25846 230.44697 -638.70542 279.10034 DYNA PROP> 21.79527 -405.33514 237.74987 2.92332 -175.07941 DYNA INTERN> 88.63086 98.15367 0.00000 29.28806 36.69639 DYNA EXTERN> -141.03472 -476.69773 0.00000 -273.74196 0.00000 DYNA PRESS> 0.00000 116.71961 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 -408.19721 236.13437 -644.33158 285.98850 DYNA PROP> 21.49437 -406.05868 243.54206 2.13854 381.96778 DYNA INTERN> 80.79243 102.06316 0.00000 29.40320 43.82686 DYNA EXTERN> -160.78220 -465.60010 0.00000 -274.03493 0.00000 DYNA PRESS> 0.00000 -254.64518 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 -408.13886 244.84138 -652.98024 296.53379 DYNA PROP> 22.00380 -405.96053 252.39075 2.17833 371.25339 DYNA INTERN> 80.90516 101.39189 0.00000 35.59234 39.36191 DYNA EXTERN> -153.78164 -483.57529 0.00000 -272.87460 0.00000 DYNA PRESS> 0.00000 -247.50226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.13886 244.84138 -652.98024 296.53379 DYNA PROP> 22.00380 -405.12438 252.39075 3.01448 371.25339 DYNA INTERN> 80.90516 101.39189 0.00000 35.59234 39.36191 DYNA EXTERN> -153.78164 -483.57529 0.00000 -272.87460 0.00000 DYNA PRESS> 0.00000 -247.50226 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 -408.56243 244.53743 -653.09987 296.16567 DYNA PROP> 21.52904 -406.02726 251.62730 2.53517 258.55614 DYNA INTERN> 79.82255 101.29784 0.00000 31.78273 36.86778 DYNA EXTERN> -145.16005 -482.69290 0.00000 -275.01783 0.00000 DYNA PRESS> 0.00000 -172.37076 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 -408.20522 238.16421 -646.36943 288.44689 DYNA PROP> 21.61909 -406.03691 245.60115 2.16831 314.93973 DYNA INTERN> 86.30965 112.46709 0.00000 35.55766 32.68930 DYNA EXTERN> -155.17168 -481.70524 0.00000 -276.51622 0.00000 DYNA PRESS> 0.00000 -209.95982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03642 OLD TEMPERATURE - 288.4469 NEW TEMPERATURE - 309.8377 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9431527 VELOCITY : -1.35860661E-14 -7.91747161E-15 -1.47125693E-02 ANGULAR MOMENTUM : 62.940074 243.88672 3.78784845E-11 KINETIC ENERGY : 0.38066228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.97354 255.39589 -646.36943 309.31662 DYNA PROP> 21.61909 -388.49387 262.83577 2.47967 316.70929 DYNA INTERN> 86.30965 112.46709 0.00000 35.55766 32.68930 DYNA EXTERN> -155.17168 -481.70524 0.00000 -276.51622 0.00000 DYNA PRESS> 0.00000 -211.13953 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 -390.18882 237.55964 -627.74846 287.71468 DYNA PROP> 22.62076 -388.40960 245.61357 1.77922 137.09005 DYNA INTERN> 101.67232 115.83243 0.00000 31.28729 36.83043 DYNA EXTERN> -157.34605 -483.90703 0.00000 -272.11785 0.00000 DYNA PRESS> 0.00000 -91.39337 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 -390.71611 248.76246 -639.47857 301.28271 DYNA PROP> 22.14488 -388.61007 256.44019 2.10604 188.78665 DYNA INTERN> 85.28608 103.59597 0.00000 33.65577 42.52321 DYNA EXTERN> -153.95546 -477.90914 0.00000 -272.67500 0.00000 DYNA PRESS> 0.00000 -125.85777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97774 OLD TEMPERATURE - 301.2827 NEW TEMPERATURE - 288.0193 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9426665 VELOCITY : 6.65155495E-16 -1.24634584E-15 -1.37390199E-04 ANGULAR MOMENTUM : 9.9881138 35.177912 -1.28493517E-11 KINETIC ENERGY : 3.31951254E-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> 762600 1525.20000 -401.66850 237.81007 -639.47857 288.01798 DYNA PROP> 22.14488 -399.11162 245.48470 2.55687 187.47593 DYNA INTERN> 85.28608 103.59597 0.00000 33.65577 42.52321 DYNA EXTERN> -153.95546 -477.90914 0.00000 -272.67500 0.00000 DYNA PRESS> 0.00000 -124.98395 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 -402.53082 258.12238 -660.65320 312.61875 DYNA PROP> 21.06733 -399.58840 264.80645 2.94242 604.18358 DYNA INTERN> 75.62205 91.22767 0.00000 39.01814 39.70198 DYNA EXTERN> -160.77813 -470.01175 0.00000 -275.43316 0.00000 DYNA PRESS> 0.00000 -402.78905 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 -401.69696 251.89593 -653.59289 305.07773 DYNA PROP> 21.99790 -399.50732 259.28691 2.18964 510.09599 DYNA INTERN> 87.80884 100.05465 0.00000 40.98395 34.86698 DYNA EXTERN> -149.22853 -493.52445 0.00000 -274.55433 0.00000 DYNA PRESS> 0.00000 -340.06399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.69696 251.89593 -653.59289 305.07773 DYNA PROP> 21.99790 -399.03443 259.28691 2.66254 510.09599 DYNA INTERN> 87.80884 100.05465 0.00000 40.98395 34.86698 DYNA EXTERN> -149.22853 -493.52445 0.00000 -274.55433 0.00000 DYNA PRESS> 0.00000 -340.06399 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 -401.45335 245.64754 -647.10089 297.51014 DYNA PROP> 22.16576 -399.49942 253.28817 1.95393 337.74635 DYNA INTERN> 85.46976 109.82190 0.00000 41.76980 38.76418 DYNA EXTERN> -152.06648 -496.71620 0.00000 -274.14385 0.00000 DYNA PRESS> 0.00000 -225.16424 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 -401.67874 236.14072 -637.81945 285.99619 DYNA PROP> 21.73288 -399.47554 243.49010 2.20320 155.32304 DYNA INTERN> 80.70165 109.10464 0.00000 36.94830 40.60952 DYNA EXTERN> -140.99400 -490.25355 0.00000 -273.93602 0.00000 DYNA PRESS> 0.00000 -103.54870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.31209 245.53641 -647.84850 297.37555 AVER PROP> 21.64664 -399.89249 252.79610 2.41960 251.15043 AVER INTERN> 83.48646 106.62821 0.00000 35.55793 35.47210 AVER EXTERN> -155.25411 -479.35926 0.00000 -274.37983 0.00000 AVER PRESS> 0.00000 -167.43362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1526.00000 6.43313 9.72517 8.67003 11.77840 FLUC PROP> 0.69384 6.44637 9.53131 0.44898 290.99570 FLUC INTERN> 6.73597 6.76239 0.00000 5.42139 3.81406 FLUC EXTERN> 7.35272 9.25882 0.00000 1.79214 0.00000 FLUC PRESS> 0.00000 193.99713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.31044833E-03 9.31044833E-03 E AT STEP 0 : -404.55237 -404.55237 CORR. COEFFICIENT : 0.41693128 0.41693128 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67874 236.14072 -637.81945 285.99619 DYNA PROP> 21.73288 -399.24445 243.49010 2.43428 155.32304 DYNA INTERN> 80.70165 109.10464 0.00000 36.94830 40.60952 DYNA EXTERN> -140.99400 -490.25355 0.00000 -273.93602 0.00000 DYNA PRESS> 0.00000 -103.54870 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 -401.74160 243.27970 -645.02129 294.64239 DYNA PROP> 21.56993 -399.36545 250.24526 2.37614 599.18385 DYNA INTERN> 89.72015 99.72481 0.00000 38.62799 35.08756 DYNA EXTERN> -153.09108 -481.36356 0.00000 -273.72717 0.00000 DYNA PRESS> 0.00000 -399.45590 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 -401.75596 249.56227 -651.31823 302.25138 DYNA PROP> 20.97363 -399.07386 256.54202 2.68209 -3.06041 DYNA INTERN> 79.01987 117.64995 0.00000 38.02371 34.01988 DYNA EXTERN> -164.20459 -483.35854 0.00000 -272.46851 0.00000 DYNA PRESS> 0.00000 2.04027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75596 249.56227 -651.31823 302.25138 DYNA PROP> 20.97363 -397.36762 256.54202 4.38834 -3.06041 DYNA INTERN> 79.01987 117.64995 0.00000 38.02371 34.01988 DYNA EXTERN> -164.20459 -483.35854 0.00000 -272.46851 0.00000 DYNA PRESS> 0.00000 2.04027 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 -401.03822 244.48876 -645.52699 296.10672 DYNA PROP> 21.80795 -399.25332 252.04125 1.78490 163.56851 DYNA INTERN> 79.16063 120.73170 0.00000 35.33498 45.28157 DYNA EXTERN> -174.39149 -478.33734 0.00000 -273.30703 0.00000 DYNA PRESS> 0.00000 -109.04567 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 -401.62168 250.26820 -651.88988 303.10635 DYNA PROP> 21.19505 -399.28357 257.31842 2.33810 179.09853 DYNA INTERN> 83.85520 113.67904 0.00000 35.54650 35.46747 DYNA EXTERN> -165.01339 -481.46764 0.00000 -273.95706 0.00000 DYNA PRESS> 0.00000 -119.39902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.62168 250.26820 -651.88988 303.10635 DYNA PROP> 21.19505 -402.85770 257.31842 -1.23603 179.09853 DYNA INTERN> 83.85520 113.67904 0.00000 35.54650 35.46747 DYNA EXTERN> -165.01339 -481.46764 0.00000 -273.95706 0.00000 DYNA PRESS> 0.00000 -119.39902 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 -401.77955 261.47566 -663.25521 316.67999 DYNA PROP> 21.12524 -399.38483 268.60473 2.39472 544.37635 DYNA INTERN> 80.66352 115.65454 0.00000 27.40843 36.15890 DYNA EXTERN> -160.84861 -487.78063 0.00000 -274.51136 0.00000 DYNA PRESS> 0.00000 -362.91757 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 -401.42921 249.61181 -651.04102 302.31137 DYNA PROP> 22.00874 -399.43106 257.22312 1.99815 505.91193 DYNA INTERN> 88.82916 104.69980 0.00000 33.83821 32.59673 DYNA EXTERN> -156.91065 -480.45650 0.00000 -273.63778 0.00000 DYNA PRESS> 0.00000 -337.27462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.42921 249.61181 -651.04102 302.31137 DYNA PROP> 22.00874 -399.67328 257.22312 1.75593 505.91193 DYNA INTERN> 88.82916 104.69980 0.00000 33.83821 32.59673 DYNA EXTERN> -156.91065 -480.45650 0.00000 -273.63778 0.00000 DYNA PRESS> 0.00000 -337.27462 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 -401.43382 246.83982 -648.27364 298.95415 DYNA PROP> 22.18670 -399.36198 254.33863 2.07184 608.50202 DYNA INTERN> 93.29337 101.49079 0.00000 41.18293 38.30261 DYNA EXTERN> -166.45881 -482.84639 0.00000 -273.23814 0.00000 DYNA PRESS> 0.00000 -405.66801 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 -401.33442 230.30302 -631.63743 278.92599 DYNA PROP> 21.58127 -399.32230 237.48855 2.01212 -331.35015 DYNA INTERN> 87.20257 109.01636 0.00000 36.73518 38.23653 DYNA EXTERN> -153.78898 -478.02517 0.00000 -271.01391 0.00000 DYNA PRESS> 0.00000 220.90010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.33442 230.30302 -631.63743 278.92599 DYNA PROP> 21.58127 -400.81781 237.48855 0.51660 -331.35015 DYNA INTERN> 87.20257 109.01636 0.00000 36.73518 38.23653 DYNA EXTERN> -153.78898 -478.02517 0.00000 -271.01391 0.00000 DYNA PRESS> 0.00000 220.90010 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 -401.19621 244.17876 -645.37496 295.73126 DYNA PROP> 21.14527 -399.06350 251.32243 2.13271 469.97022 DYNA INTERN> 79.77188 111.00473 0.00000 34.94929 42.68987 DYNA EXTERN> -163.42392 -481.90312 0.00000 -268.46369 0.00000 DYNA PRESS> 0.00000 -313.31348 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 -401.15494 249.68970 -650.84464 302.40571 DYNA PROP> 21.19549 -399.14027 256.94874 2.01467 110.19986 DYNA INTERN> 73.71533 120.15097 0.00000 34.27436 34.75673 DYNA EXTERN> -159.47074 -487.24524 0.00000 -267.02605 0.00000 DYNA PRESS> 0.00000 -73.46657 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 1528.00000 -401.60008 247.46745 -649.06754 299.71429 AVER PROP> 21.23191 -399.24303 254.53950 2.35705 244.94115 AVER INTERN> 80.88651 111.14056 0.00000 36.08388 36.87798 AVER EXTERN> -159.25318 -482.88519 0.00000 -271.91811 0.00000 AVER PRESS> 0.00000 -163.29410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1528.00000 0.37981 9.18123 9.40236 11.11963 FLUC PROP> 0.62609 0.10610 8.97544 0.39341 285.19954 FLUC INTERN> 6.54966 7.11702 0.00000 3.87962 4.08196 FLUC EXTERN> 7.23333 6.27516 0.00000 2.54209 0.00000 FLUC PRESS> 0.00000 190.13303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.06629313E-04 1.06629313E-04 E AT STEP 0 : -399.29640 -399.29640 CORR. COEFFICIENT : 0.29011319 0.29011319 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.15494 249.68970 -650.84464 302.40571 DYNA PROP> 21.19549 -399.20651 256.94874 1.94843 110.19986 DYNA INTERN> 73.71533 120.15097 0.00000 34.27436 34.75673 DYNA EXTERN> -159.47074 -487.24524 0.00000 -267.02605 0.00000 DYNA PRESS> 0.00000 -73.46657 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 -401.88470 259.51285 -661.39756 314.30279 DYNA PROP> 20.56737 -399.08024 266.00292 2.80447 182.99482 DYNA INTERN> 88.28166 95.12513 0.00000 35.55410 28.20810 DYNA EXTERN> -156.60564 -485.88255 0.00000 -266.07835 0.00000 DYNA PRESS> 0.00000 -121.99654 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 -401.68022 243.05853 -644.73875 294.37452 DYNA PROP> 20.58434 -399.15505 249.90263 2.52517 360.24588 DYNA INTERN> 74.51213 115.38623 0.00000 32.74800 39.07667 DYNA EXTERN> -167.27539 -475.35661 0.00000 -263.82978 0.00000 DYNA PRESS> 0.00000 -240.16392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.68022 243.05853 -644.73875 294.37452 DYNA PROP> 20.58434 -401.15645 249.90263 0.52377 360.24588 DYNA INTERN> 74.51213 115.38623 0.00000 32.74800 39.07667 DYNA EXTERN> -167.27539 -475.35661 0.00000 -263.82978 0.00000 DYNA PRESS> 0.00000 -240.16392 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 -401.57713 248.58466 -650.16179 301.06737 DYNA PROP> 21.24579 -399.37564 255.84549 2.20149 309.24046 DYNA INTERN> 79.72373 101.52540 0.00000 42.77574 37.97877 DYNA EXTERN> -163.09692 -483.62837 0.00000 -265.44013 0.00000 DYNA PRESS> 0.00000 -206.16031 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 -401.56700 247.31273 -648.87973 299.52689 DYNA PROP> 21.15626 -399.15476 254.47325 2.41224 461.80213 DYNA INTERN> 84.80959 111.33011 0.00000 29.98981 35.95797 DYNA EXTERN> -157.31714 -484.76212 0.00000 -268.88794 0.00000 DYNA PRESS> 0.00000 -307.86809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.56700 247.31273 -648.87973 299.52689 DYNA PROP> 21.15626 -399.14368 254.47325 2.42332 461.80213 DYNA INTERN> 84.80959 111.33011 0.00000 29.98981 35.95797 DYNA EXTERN> -157.31714 -484.76212 0.00000 -268.88794 0.00000 DYNA PRESS> 0.00000 -307.86809 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 -401.98209 246.73384 -648.71593 298.82579 DYNA PROP> 20.58360 -399.25399 253.62689 2.72810 476.07945 DYNA INTERN> 84.28522 105.48111 0.00000 31.26937 38.96161 DYNA EXTERN> -158.90560 -476.63425 0.00000 -273.17340 0.00000 DYNA PRESS> 0.00000 -317.38630 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 -401.00386 234.65796 -635.66183 284.20038 DYNA PROP> 21.74143 -399.29182 242.41536 1.71204 -12.35588 DYNA INTERN> 77.24912 119.98755 0.00000 30.26836 42.08649 DYNA EXTERN> -157.33325 -476.30104 0.00000 -271.61904 0.00000 DYNA PRESS> 0.00000 8.23726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.00386 234.65796 -635.66183 284.20038 DYNA PROP> 21.74143 -397.43144 242.41536 3.57242 -12.35588 DYNA INTERN> 77.24912 119.98755 0.00000 30.26836 42.08649 DYNA EXTERN> -157.33325 -476.30104 0.00000 -271.61904 0.00000 DYNA PRESS> 0.00000 8.23726 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 -401.83137 241.20038 -643.03175 292.12408 DYNA PROP> 21.15381 -399.03283 248.07880 2.79854 264.76817 DYNA INTERN> 80.61675 105.11562 0.00000 34.20223 37.30612 DYNA EXTERN> -153.53005 -477.81467 0.00000 -268.92775 0.00000 DYNA PRESS> 0.00000 -176.51211 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 -400.88234 236.65335 -637.53569 286.61705 DYNA PROP> 22.85485 -399.20372 244.56142 1.67863 248.89282 DYNA INTERN> 84.75428 115.17291 0.00000 32.81282 33.67212 DYNA EXTERN> -154.48252 -476.34151 0.00000 -273.12380 0.00000 DYNA PRESS> 0.00000 -165.92855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.88234 236.65335 -637.53569 286.61705 DYNA PROP> 22.85485 -397.94688 244.56142 2.93547 248.89282 DYNA INTERN> 84.75428 115.17291 0.00000 32.81282 33.67212 DYNA EXTERN> -154.48252 -476.34151 0.00000 -273.12380 0.00000 DYNA PRESS> 0.00000 -165.92855 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 -401.44192 252.83090 -654.27282 306.21010 DYNA PROP> 22.12802 -399.21773 260.34155 2.22419 372.12839 DYNA INTERN> 92.77375 95.25539 0.00000 33.38786 33.99406 DYNA EXTERN> -160.13530 -474.87498 0.00000 -274.67359 0.00000 DYNA PRESS> 0.00000 -248.08559 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 -401.26734 249.86039 -651.12773 302.61244 DYNA PROP> 21.92456 -399.12593 257.32149 2.14141 491.05365 DYNA INTERN> 84.33703 103.73951 0.00000 30.79887 34.76549 DYNA EXTERN> -164.76854 -470.82333 0.00000 -269.17675 0.00000 DYNA PRESS> 0.00000 -327.36910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.57811 247.60004 -649.17816 299.87487 AVER PROP> 21.46443 -399.19268 254.75579 2.38543 272.42845 AVER INTERN> 81.37387 107.64102 0.00000 34.08167 36.70320 AVER EXTERN> -159.88766 -479.71169 0.00000 -269.37856 0.00000 AVER PRESS> 0.00000 -181.61897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1530.00000 0.39549 8.16253 8.39241 9.88585 FLUC PROP> 0.65954 0.09632 7.92428 0.41882 210.68269 FLUC INTERN> 6.12263 6.89369 0.00000 4.11758 4.27680 FLUC EXTERN> 6.01991 6.54950 0.00000 3.52825 0.00000 FLUC PRESS> 0.00000 140.45513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.00302298E-05 -4.00302298E-05 E AT STEP 0 : -399.17265 -399.17265 CORR. COEFFICIENT : -0.11996774 -0.11996774 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.26734 249.86039 -651.12773 302.61244 DYNA PROP> 21.92456 -398.62140 257.32149 2.64594 491.05365 DYNA INTERN> 84.33703 103.73951 0.00000 30.79887 34.76549 DYNA EXTERN> -164.76854 -470.82333 0.00000 -269.17675 0.00000 DYNA PRESS> 0.00000 -327.36910 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 -402.05177 248.49360 -650.54537 300.95709 DYNA PROP> 20.76948 -399.20177 255.38448 2.85000 383.01736 DYNA INTERN> 74.95246 115.73438 0.00000 32.61375 39.21136 DYNA EXTERN> -169.92954 -468.82183 0.00000 -274.30597 0.00000 DYNA PRESS> 0.00000 -255.34491 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 -401.10262 234.20029 -635.30291 283.64608 DYNA PROP> 22.16200 -399.28993 241.94020 1.81269 327.06080 DYNA INTERN> 88.56383 115.86871 0.00000 32.42346 35.91318 DYNA EXTERN> -160.32587 -475.18401 0.00000 -272.56221 0.00000 DYNA PRESS> 0.00000 -218.04053 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> 765200 1530.40000 -401.10262 234.20029 -635.30291 283.64608 DYNA PROP> 22.16200 -400.79405 241.94020 0.30857 327.06080 DYNA INTERN> 88.56383 115.86871 0.00000 32.42346 35.91318 DYNA EXTERN> -160.32587 -475.18401 0.00000 -272.56221 0.00000 DYNA PRESS> 0.00000 -218.04053 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 -401.94758 251.17299 -653.12057 304.20216 DYNA PROP> 20.47941 -399.18373 257.96473 2.76385 226.55682 DYNA INTERN> 74.57279 107.30691 0.00000 32.20402 29.74572 DYNA EXTERN> -154.63679 -472.02457 0.00000 -270.28866 0.00000 DYNA PRESS> 0.00000 -151.03788 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 -400.71660 226.77135 -627.48795 274.64870 DYNA PROP> 22.48328 -399.29729 234.79423 1.41930 500.67187 DYNA INTERN> 90.23530 117.79054 0.00000 34.77117 38.20637 DYNA EXTERN> -155.68777 -482.58346 0.00000 -270.22010 0.00000 DYNA PRESS> 0.00000 -333.78125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99079 OLD TEMPERATURE - 274.6487 NEW TEMPERATURE - 269.6128 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.4358928 VELOCITY : 2.54872737E-14 -8.08464433E-15 5.76315025E-03 ANGULAR MOMENTUM : 66.677173 -195.48686 -3.53143456E-11 KINETIC ENERGY : 5.84093931E-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> 765400 1530.80000 -404.97151 222.51644 -627.48795 269.49546 DYNA PROP> 22.48328 -402.29979 230.53838 2.67172 500.16886 DYNA INTERN> 90.23530 117.79054 0.00000 34.77117 38.20637 DYNA EXTERN> -155.68777 -482.58346 0.00000 -270.22010 0.00000 DYNA PRESS> 0.00000 -333.44591 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 -406.05652 243.37445 -649.43097 294.75715 DYNA PROP> 21.26677 -403.53275 250.50750 2.52377 209.31017 DYNA INTERN> 92.45433 103.62106 0.00000 32.52183 30.09065 DYNA EXTERN> -150.90811 -487.37538 0.00000 -269.83534 0.00000 DYNA PRESS> 0.00000 -139.54011 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 -405.61752 241.84485 -647.46237 292.90461 DYNA PROP> 22.12890 -403.60349 249.42614 2.01403 295.18206 DYNA INTERN> 84.45673 98.80155 0.00000 32.71806 40.02223 DYNA EXTERN> -148.60106 -482.18270 0.00000 -272.67717 0.00000 DYNA PRESS> 0.00000 -196.78804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.61752 241.84485 -647.46237 292.90461 DYNA PROP> 22.12890 -400.98750 249.42614 4.63002 295.18206 DYNA INTERN> 84.45673 98.80155 0.00000 32.71806 40.02223 DYNA EXTERN> -148.60106 -482.18270 0.00000 -272.67717 0.00000 DYNA PRESS> 0.00000 -196.78804 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 -406.53105 237.84432 -644.37537 288.05946 DYNA PROP> 20.64582 -403.49685 244.50852 3.03420 54.14102 DYNA INTERN> 74.78496 108.13338 0.00000 41.04428 36.59164 DYNA EXTERN> -148.42849 -485.93432 0.00000 -270.56681 0.00000 DYNA PRESS> 0.00000 -36.09401 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 -406.26488 246.03203 -652.29691 297.97582 DYNA PROP> 20.24532 -403.63697 252.95249 2.62790 513.01171 DYNA INTERN> 79.77280 106.96821 0.00000 27.29979 36.13149 DYNA EXTERN> -147.51326 -485.43667 0.00000 -269.51927 0.00000 DYNA PRESS> 0.00000 -342.00781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.26488 246.03203 -652.29691 297.97582 DYNA PROP> 20.24532 -405.59598 252.95249 0.66890 513.01171 DYNA INTERN> 79.77280 106.96821 0.00000 27.29979 36.13149 DYNA EXTERN> -147.51326 -485.43667 0.00000 -269.51927 0.00000 DYNA PRESS> 0.00000 -342.00781 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 -406.09771 242.59423 -648.69194 293.81220 DYNA PROP> 20.96667 -403.62047 249.53773 2.47724 615.83969 DYNA INTERN> 84.22620 104.77856 0.00000 30.77204 34.95963 DYNA EXTERN> -145.84707 -488.75732 0.00000 -268.82398 0.00000 DYNA PRESS> 0.00000 -410.55979 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 -405.80227 242.04247 -647.84474 293.14396 DYNA PROP> 21.81580 -403.51106 249.18591 2.29121 -183.54234 DYNA INTERN> 89.81281 107.29625 0.00000 34.88914 31.04573 DYNA EXTERN> -152.43220 -492.86669 0.00000 -265.58978 0.00000 DYNA PRESS> 0.00000 122.36156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.23334 246.09829 -650.33163 298.05607 AVER PROP> 21.49076 -401.84024 253.27734 2.39310 245.15221 AVER INTERN> 82.30288 106.96925 0.00000 33.94762 35.27506 AVER EXTERN> -156.01199 -482.42723 0.00000 -270.38721 0.00000 AVER PRESS> 0.00000 -163.43481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1532.00000 2.17818 9.14113 9.03747 11.07107 FLUC PROP> 0.68080 2.14589 8.90030 0.44590 244.34366 FLUC INTERN> 6.30776 6.89547 0.00000 3.66484 3.76814 FLUC EXTERN> 6.91306 6.16488 0.00000 1.66462 0.00000 FLUC PRESS> 0.00000 162.89577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.33187965E-03 -6.33187965E-03 E AT STEP 0 : -398.67113 -398.67113 CORR. COEFFICIENT : -0.85179395 -0.85179395 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.80227 242.04247 -647.84474 293.14396 DYNA PROP> 21.81580 -403.59597 249.18591 2.20630 -183.54234 DYNA INTERN> 89.81281 107.29625 0.00000 34.88914 31.04573 DYNA EXTERN> -152.43220 -492.86669 0.00000 -265.58978 0.00000 DYNA PRESS> 0.00000 122.36156 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 -406.01312 252.05796 -658.07108 305.27397 DYNA PROP> 21.32192 -403.59078 259.02215 2.42234 164.31255 DYNA INTERN> 78.64130 104.98200 0.00000 32.49292 35.93056 DYNA EXTERN> -155.84571 -481.88220 0.00000 -272.38995 0.00000 DYNA PRESS> 0.00000 -109.54170 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 -406.43116 248.73993 -655.17110 301.25542 DYNA PROP> 20.74389 -403.61543 255.31719 2.81573 587.94574 DYNA INTERN> 75.35485 107.64232 0.00000 32.33442 40.79756 DYNA EXTERN> -156.78230 -481.10802 0.00000 -273.40992 0.00000 DYNA PRESS> 0.00000 -391.96383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.43116 248.73993 -655.17110 301.25542 DYNA PROP> 20.74389 -403.13065 255.31719 3.30051 587.94574 DYNA INTERN> 75.35485 107.64232 0.00000 32.33442 40.79756 DYNA EXTERN> -156.78230 -481.10802 0.00000 -273.40992 0.00000 DYNA PRESS> 0.00000 -391.96383 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 -406.00709 235.16110 -641.16819 284.80974 DYNA PROP> 21.82932 -403.72332 242.34810 2.28378 577.52501 DYNA INTERN> 86.06127 106.83778 0.00000 35.86148 35.24466 DYNA EXTERN> -156.85102 -473.65572 0.00000 -274.66664 0.00000 DYNA PRESS> 0.00000 -385.01667 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 -405.65490 242.22789 -647.88278 293.36851 DYNA PROP> 22.12880 -403.61755 249.55232 2.03734 483.06227 DYNA INTERN> 83.83042 109.86352 0.00000 31.78400 37.09814 DYNA EXTERN> -157.04547 -480.66126 0.00000 -272.75213 0.00000 DYNA PRESS> 0.00000 -322.04151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03408 OLD TEMPERATURE - 293.3685 NEW TEMPERATURE - 313.7023 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2393296 VELOCITY : 1.42892269E-14 -3.32924972E-15 6.36657931E-03 ANGULAR MOMENTUM : -343.97570 1.4435190 -3.83912502E-11 KINETIC ENERGY : 7.12812186E-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> 766400 1532.80000 -389.03122 258.85156 -647.88278 313.50188 DYNA PROP> 22.12880 -386.58921 266.17949 2.44201 485.01182 DYNA INTERN> 83.83042 109.86352 0.00000 31.78400 37.09814 DYNA EXTERN> -157.04547 -480.66126 0.00000 -272.75213 0.00000 DYNA PRESS> 0.00000 -323.34121 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 -389.37344 250.73415 -640.10759 303.67067 DYNA PROP> 20.60945 -386.57231 257.75513 2.80113 352.50692 DYNA INTERN> 80.83497 121.74813 0.00000 37.67566 35.18071 DYNA EXTERN> -162.80512 -481.68478 0.00000 -271.05715 0.00000 DYNA PRESS> 0.00000 -235.00461 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 -389.15622 239.72554 -628.88176 290.33786 DYNA PROP> 21.28410 -386.44289 246.96651 2.71333 222.90741 DYNA INTERN> 88.83953 112.53534 0.00000 41.01980 38.76000 DYNA EXTERN> -153.36013 -484.44776 0.00000 -272.22853 0.00000 DYNA PRESS> 0.00000 -148.60494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98194 OLD TEMPERATURE - 290.3379 NEW TEMPERATURE - 279.9469 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2453355 VELOCITY : -2.66384169E-16 -7.86557736E-16 -1.24690624E-03 ANGULAR MOMENTUM : -25.347599 21.290524 -3.88041020E-12 KINETIC ENERGY : 2.73420079E-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> 766600 1533.20000 -397.73946 231.14230 -628.88176 279.94248 DYNA PROP> 21.28410 -395.32544 238.38012 2.41402 221.49339 DYNA INTERN> 88.83953 112.53534 0.00000 41.01980 38.76000 DYNA EXTERN> -153.36013 -484.44776 0.00000 -272.22853 0.00000 DYNA PRESS> 0.00000 -147.66226 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 -397.39448 224.94351 -622.33799 272.43496 DYNA PROP> 22.34976 -395.52123 232.76687 1.87324 172.29962 DYNA INTERN> 90.86054 111.74129 0.00000 35.23262 39.03899 DYNA EXTERN> -149.11137 -476.63132 0.00000 -273.46874 0.00000 DYNA PRESS> 0.00000 -114.86641 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 -397.85270 256.43619 -654.28888 310.57656 DYNA PROP> 22.12545 -395.54527 263.77521 2.30743 -64.55852 DYNA INTERN> 89.37843 107.72600 0.00000 33.49978 32.85382 DYNA EXTERN> -163.36281 -481.11081 0.00000 -273.27330 0.00000 DYNA PRESS> 0.00000 43.03901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.85270 256.43619 -654.28888 310.57656 DYNA PROP> 22.12545 -394.77281 263.77521 3.07988 -64.55852 DYNA INTERN> 89.37843 107.72600 0.00000 33.49978 32.85382 DYNA EXTERN> -163.36281 -481.11081 0.00000 -273.27330 0.00000 DYNA PRESS> 0.00000 43.03901 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 -397.95003 245.21733 -643.16736 296.98910 DYNA PROP> 21.47328 -395.34450 252.35763 2.60553 375.68806 DYNA INTERN> 88.23306 107.25131 0.00000 34.44737 43.23288 DYNA EXTERN> -158.69661 -486.65659 0.00000 -270.97878 0.00000 DYNA PRESS> 0.00000 -250.45870 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 -398.05005 254.73036 -652.78040 308.51058 DYNA PROP> 20.71317 -395.26243 261.55151 2.78762 -274.90160 DYNA INTERN> 74.75868 98.74556 0.00000 41.63535 43.45299 DYNA EXTERN> -143.57366 -502.80760 0.00000 -264.99173 0.00000 DYNA PRESS> 0.00000 183.26773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.34057 247.40182 -646.74239 299.63479 AVER PROP> 21.41668 -396.94123 254.59828 2.39934 264.67522 AVER INTERN> 83.03349 109.38429 0.00000 34.88042 36.22432 AVER EXTERN> -156.19688 -482.20155 0.00000 -271.86648 0.00000 AVER PRESS> 0.00000 -176.45015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1534.00000 6.32032 10.03369 9.86078 12.15207 FLUC PROP> 0.60974 6.35178 9.87986 0.37870 225.90431 FLUC INTERN> 6.40731 6.72901 0.00000 3.93745 4.38558 FLUC EXTERN> 6.23177 7.01121 0.00000 2.48778 0.00000 FLUC PRESS> 0.00000 150.60287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.17659613E-02 1.17659613E-02 E AT STEP 0 : -402.83009 -402.83009 CORR. COEFFICIENT : 0.53473781 0.53473781 VELOCITIES HAVE BEEN SCALED - 0.98933 OLD TEMPERATURE - 308.5106 NEW TEMPERATURE - 301.9614 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2353239 VELOCITY : -6.77453548E-15 -1.77103332E-15 6.08227171E-04 ANGULAR MOMENTUM : -62.388037 150.55002 -3.83083129E-11 KINETIC ENERGY : 6.50570616E-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> 767000 1534.00000 -403.48223 249.29817 -652.78040 301.93152 DYNA PROP> 20.71317 -401.20814 256.11818 2.27409 -275.53454 DYNA INTERN> 74.75868 98.74556 0.00000 41.63535 43.45299 DYNA EXTERN> -143.57366 -502.80760 0.00000 -264.99173 0.00000 DYNA PRESS> 0.00000 183.68969 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 -403.82937 248.90794 -652.73731 301.45890 DYNA PROP> 21.15007 -400.81264 255.60931 3.01673 12.87519 DYNA INTERN> 86.36232 113.02548 0.00000 32.01732 32.58077 DYNA EXTERN> -160.60051 -486.66474 0.00000 -269.45794 0.00000 DYNA PRESS> 0.00000 -8.58346 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 -403.15572 240.98219 -644.13790 291.85981 DYNA PROP> 22.19073 -400.94116 248.62230 2.21455 -219.87917 DYNA INTERN> 79.57718 118.33021 0.00000 33.48570 37.17647 DYNA EXTERN> -155.96820 -485.84826 0.00000 -270.89099 0.00000 DYNA PRESS> 0.00000 146.58611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15572 240.98219 -644.13790 291.85981 DYNA PROP> 22.19073 -404.91429 248.62230 -1.75858 -219.87917 DYNA INTERN> 79.57718 118.33021 0.00000 33.48570 37.17647 DYNA EXTERN> -155.96820 -485.84826 0.00000 -270.89099 0.00000 DYNA PRESS> 0.00000 146.58611 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 -403.05366 249.30121 -652.35487 301.93520 DYNA PROP> 21.70348 -400.88972 256.72243 2.16395 314.84463 DYNA INTERN> 84.72224 101.02515 0.00000 41.43869 40.87095 DYNA EXTERN> -167.40795 -484.61935 0.00000 -268.38460 0.00000 DYNA PRESS> 0.00000 -209.89642 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 -403.92213 260.46982 -664.39195 315.46180 DYNA PROP> 19.89384 -400.76473 266.87483 3.15740 495.98749 DYNA INTERN> 85.24829 98.94487 0.00000 33.07597 33.75250 DYNA EXTERN> -157.81706 -489.71487 0.00000 -267.88164 0.00000 DYNA PRESS> 0.00000 -330.65833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92213 260.46982 -664.39195 315.46180 DYNA PROP> 19.89384 -402.33044 266.87483 1.59168 495.98749 DYNA INTERN> 85.24829 98.94487 0.00000 33.07597 33.75250 DYNA EXTERN> -157.81706 -489.71487 0.00000 -267.88164 0.00000 DYNA PRESS> 0.00000 -330.65833 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 -403.33164 250.28602 -653.61766 303.12793 DYNA PROP> 21.34542 -400.96301 257.49815 2.36863 325.53575 DYNA INTERN> 91.34809 102.28974 0.00000 34.32968 27.74542 DYNA EXTERN> -153.00643 -485.21660 0.00000 -271.10756 0.00000 DYNA PRESS> 0.00000 -217.02384 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 -404.16762 249.94085 -654.10847 302.70988 DYNA PROP> 20.55738 -401.05350 256.49290 3.11412 246.89369 DYNA INTERN> 71.34554 109.71222 0.00000 38.87522 35.98724 DYNA EXTERN> -168.88742 -462.38127 0.00000 -278.75999 0.00000 DYNA PRESS> 0.00000 -164.59579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.16762 249.94085 -654.10847 302.70988 DYNA PROP> 20.55738 -402.78789 256.49290 1.37973 246.89369 DYNA INTERN> 71.34554 109.71222 0.00000 38.87522 35.98724 DYNA EXTERN> -168.88742 -462.38127 0.00000 -278.75999 0.00000 DYNA PRESS> 0.00000 -164.59579 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 -403.85007 243.93594 -647.78601 295.43719 DYNA PROP> 21.31634 -401.20037 250.94551 2.64970 768.55215 DYNA INTERN> 83.33760 117.87445 0.00000 31.01648 28.67956 DYNA EXTERN> -166.39750 -466.75066 0.00000 -275.54594 0.00000 DYNA PRESS> 0.00000 -512.36810 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 -403.61259 256.59868 -660.21127 310.77336 DYNA PROP> 21.48803 -401.19688 263.79594 2.41571 594.57466 DYNA INTERN> 80.45727 99.51776 0.00000 34.29464 32.68247 DYNA EXTERN> -172.35948 -459.24993 0.00000 -275.55400 0.00000 DYNA PRESS> 0.00000 -396.38311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.61259 256.59868 -660.21127 310.77336 DYNA PROP> 21.48803 -400.29362 263.79594 3.31897 594.57466 DYNA INTERN> 80.45727 99.51776 0.00000 34.29464 32.68247 DYNA EXTERN> -172.35948 -459.24993 0.00000 -275.55400 0.00000 DYNA PRESS> 0.00000 -396.38311 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 -403.46286 249.29036 -652.75322 301.92206 DYNA PROP> 21.71283 -401.17708 256.71043 2.28578 367.17181 DYNA INTERN> 82.28486 109.61429 0.00000 30.09579 32.39830 DYNA EXTERN> -161.75317 -471.27259 0.00000 -274.12070 0.00000 DYNA PRESS> 0.00000 -244.78121 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 -403.46519 250.18684 -653.65202 303.00780 DYNA PROP> 21.44184 -400.89731 257.75976 2.56788 329.93151 DYNA INTERN> 83.05477 115.20269 0.00000 33.18096 33.63164 DYNA EXTERN> -167.63068 -480.23273 0.00000 -270.85867 0.00000 DYNA PRESS> 0.00000 -219.95434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.41008 244.88733 -648.29741 296.58944 AVER PROP> 21.61169 -400.99415 252.13550 2.41593 251.79035 AVER INTERN> 84.44672 107.05080 0.00000 35.08279 35.47805 AVER EXTERN> -159.99778 -478.38180 0.00000 -271.97619 0.00000 AVER PRESS> 0.00000 -167.86023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1536.00000 0.43709 8.77923 9.00760 10.63275 FLUC PROP> 0.69714 0.15355 8.52155 0.44851 271.20652 FLUC INTERN> 6.58442 6.89758 0.00000 3.93387 4.11489 FLUC EXTERN> 6.23390 9.11679 0.00000 3.37662 0.00000 FLUC PRESS> 0.00000 180.80435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.92347987E-04 -3.92347987E-04 E AT STEP 0 : -400.79778 -400.79778 CORR. COEFFICIENT : -0.73760202 -0.73760202 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.46519 250.18684 -653.65202 303.00780 DYNA PROP> 21.44184 -399.82664 257.75976 3.63855 329.93151 DYNA INTERN> 83.05477 115.20269 0.00000 33.18096 33.63164 DYNA EXTERN> -167.63068 -480.23273 0.00000 -270.85867 0.00000 DYNA PRESS> 0.00000 -219.95434 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 -403.11233 242.95194 -646.06427 294.24544 DYNA PROP> 21.67007 -400.90986 250.55475 2.20247 153.55162 DYNA INTERN> 79.48021 117.68262 0.00000 37.59914 28.28412 DYNA EXTERN> -160.95728 -477.33107 0.00000 -270.82200 0.00000 DYNA PRESS> 0.00000 -102.36775 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 -403.47437 246.97073 -650.44509 299.11269 DYNA PROP> 21.01061 -400.58612 253.88826 2.88825 393.61742 DYNA INTERN> 80.30253 107.30189 0.00000 39.69324 25.84403 DYNA EXTERN> -165.18133 -468.93249 0.00000 -269.47297 0.00000 DYNA PRESS> 0.00000 -262.41161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47437 246.97073 -650.44509 299.11269 DYNA PROP> 21.01061 -400.17066 253.88826 3.30371 393.61742 DYNA INTERN> 80.30253 107.30189 0.00000 39.69324 25.84403 DYNA EXTERN> -165.18133 -468.93249 0.00000 -269.47297 0.00000 DYNA PRESS> 0.00000 -262.41161 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 -402.33960 232.44959 -634.78919 281.52576 DYNA PROP> 22.61251 -400.72556 240.22348 1.61404 -12.25495 DYNA INTERN> 93.49501 108.93285 0.00000 41.03636 30.76395 DYNA EXTERN> -162.91652 -478.08886 0.00000 -268.01199 0.00000 DYNA PRESS> 0.00000 8.16997 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 -403.17354 244.57027 -647.74382 296.20544 DYNA PROP> 21.09932 -400.86159 251.58848 2.31196 196.17801 DYNA INTERN> 81.14144 105.22606 0.00000 37.43603 35.59868 DYNA EXTERN> -157.92424 -481.94395 0.00000 -267.27784 0.00000 DYNA PRESS> 0.00000 -130.78534 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> 768400 1536.80000 -403.17354 244.57027 -647.74382 296.20544 DYNA PROP> 21.09932 -402.07716 251.58848 1.09639 196.17801 DYNA INTERN> 81.14144 105.22606 0.00000 37.43603 35.59868 DYNA EXTERN> -157.92424 -481.94395 0.00000 -267.27784 0.00000 DYNA PRESS> 0.00000 -130.78534 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 -403.01791 237.06960 -640.08751 287.12117 DYNA PROP> 22.32322 -401.02226 244.52284 1.99566 582.90589 DYNA INTERN> 94.06602 103.10319 0.00000 28.33062 38.07873 DYNA EXTERN> -147.75386 -488.13616 0.00000 -267.77606 0.00000 DYNA PRESS> 0.00000 -388.60392 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 -403.43924 237.18967 -640.62891 287.26660 DYNA PROP> 21.73850 -400.94444 244.17100 2.49480 415.23444 DYNA INTERN> 87.56020 109.87761 0.00000 35.01406 33.52574 DYNA EXTERN> -157.54274 -479.72112 0.00000 -269.34266 0.00000 DYNA PRESS> 0.00000 -276.82296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43924 237.18967 -640.62891 287.26660 DYNA PROP> 21.73850 -399.72340 244.17100 3.71583 415.23444 DYNA INTERN> 87.56020 109.87761 0.00000 35.01406 33.52574 DYNA EXTERN> -157.54274 -479.72112 0.00000 -269.34266 0.00000 DYNA PRESS> 0.00000 -276.82296 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 -403.15812 239.31807 -642.47619 289.84436 DYNA PROP> 22.32932 -401.00050 246.78575 2.15762 234.56612 DYNA INTERN> 81.67885 114.21159 0.00000 38.30461 34.27495 DYNA EXTERN> -157.88245 -480.41037 0.00000 -272.65336 0.00000 DYNA PRESS> 0.00000 -156.37742 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 -403.46458 243.64789 -647.11247 295.08831 DYNA PROP> 21.06035 -400.97371 250.62721 2.49087 203.79122 DYNA INTERN> 77.01611 119.91173 0.00000 33.05460 30.05876 DYNA EXTERN> -159.35471 -474.67583 0.00000 -273.12312 0.00000 DYNA PRESS> 0.00000 -135.86081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.46458 243.64789 -647.11247 295.08831 DYNA PROP> 21.06035 -402.87736 250.62721 0.58722 203.79122 DYNA INTERN> 77.01611 119.91173 0.00000 33.05460 30.05876 DYNA EXTERN> -159.35471 -474.67583 0.00000 -273.12312 0.00000 DYNA PRESS> 0.00000 -135.86081 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 -402.96345 243.83681 -646.80025 295.31712 DYNA PROP> 21.80995 -400.82217 251.19309 2.14127 38.94420 DYNA INTERN> 80.33235 115.51845 0.00000 34.76112 34.64181 DYNA EXTERN> -162.82613 -479.95312 0.00000 -269.27473 0.00000 DYNA PRESS> 0.00000 -25.96280 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 -403.02527 245.56731 -648.59258 297.41298 DYNA PROP> 22.16343 -400.79688 253.06493 2.22839 412.31632 DYNA INTERN> 88.72608 108.62852 0.00000 28.52202 27.80422 DYNA EXTERN> -160.88894 -470.38607 0.00000 -270.99842 0.00000 DYNA PRESS> 0.00000 -274.87755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.25695 245.68478 -648.94173 297.55525 AVER PROP> 21.50411 -400.86647 252.85407 2.39048 253.59606 AVER INTERN> 82.70718 107.65114 0.00000 35.95005 34.19276 AVER EXTERN> -161.82995 -477.38456 0.00000 -270.22835 0.00000 AVER PRESS> 0.00000 -169.06404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1538.00000 0.41779 8.73854 8.99258 10.58347 FLUC PROP> 0.69163 0.12211 8.50431 0.44429 254.41312 FLUC INTERN> 6.05975 6.36788 0.00000 3.96768 4.33843 FLUC EXTERN> 5.77365 6.72657 0.00000 2.22190 0.00000 FLUC PRESS> 0.00000 169.60875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.37945836E-04 -1.37945836E-04 E AT STEP 0 : -400.79743 -400.79743 CORR. COEFFICIENT : -0.32611732 -0.32611732 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.02527 245.56731 -648.59258 297.41298 DYNA PROP> 22.16343 -396.90540 253.06493 6.11987 412.31632 DYNA INTERN> 88.72608 108.62852 0.00000 28.52202 27.80422 DYNA EXTERN> -160.88894 -470.38607 0.00000 -270.99842 0.00000 DYNA PRESS> 0.00000 -274.87755 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 -402.62470 235.02937 -637.65408 284.65021 DYNA PROP> 22.71817 -400.83177 242.86640 1.79293 41.29296 DYNA INTERN> 86.26803 117.41131 0.00000 35.40886 31.76350 DYNA EXTERN> -157.65518 -481.37261 0.00000 -269.47799 0.00000 DYNA PRESS> 0.00000 -27.52864 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 -403.81866 245.23740 -649.05606 297.01341 DYNA PROP> 20.93780 -400.83066 252.00334 2.98800 193.30384 DYNA INTERN> 92.71552 98.96057 0.00000 38.53760 37.46837 DYNA EXTERN> -171.62632 -473.65709 0.00000 -271.45471 0.00000 DYNA PRESS> 0.00000 -128.86923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.81866 245.23740 -649.05606 297.01341 DYNA PROP> 20.93780 -399.51227 252.00334 4.30640 193.30384 DYNA INTERN> 92.71552 98.96057 0.00000 38.53760 37.46837 DYNA EXTERN> -171.62632 -473.65709 0.00000 -271.45471 0.00000 DYNA PRESS> 0.00000 -128.86923 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 -403.21805 248.07056 -651.28861 300.44473 DYNA PROP> 22.28938 -400.94978 255.61686 2.26827 435.27408 DYNA INTERN> 86.93631 117.58765 0.00000 28.03696 34.88654 DYNA EXTERN> -159.85002 -487.82335 0.00000 -271.06270 0.00000 DYNA PRESS> 0.00000 -290.18272 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 -403.70893 252.68081 -656.38974 306.02833 DYNA PROP> 21.55837 -400.78584 259.74348 2.92309 416.52417 DYNA INTERN> 81.25168 98.76022 0.00000 32.06240 36.76475 DYNA EXTERN> -156.79973 -479.88014 0.00000 -268.54891 0.00000 DYNA PRESS> 0.00000 -277.68278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.70893 252.68081 -656.38974 306.02833 DYNA PROP> 21.55837 -399.45844 259.74348 4.25049 416.52417 DYNA INTERN> 81.25168 98.76022 0.00000 32.06240 36.76475 DYNA EXTERN> -156.79973 -479.88014 0.00000 -268.54891 0.00000 DYNA PRESS> 0.00000 -277.68278 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 -403.62963 236.41666 -640.04629 286.33039 DYNA PROP> 22.26067 -401.07666 243.79774 2.55297 193.90621 DYNA INTERN> 88.63871 109.65246 0.00000 30.09046 38.79428 DYNA EXTERN> -162.04488 -472.69674 0.00000 -272.48056 0.00000 DYNA PRESS> 0.00000 -129.27081 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 -403.24014 227.35871 -630.59885 275.36006 DYNA PROP> 22.08996 -400.98506 235.13303 2.25508 385.82768 DYNA INTERN> 88.81933 115.60875 0.00000 41.40128 32.54089 DYNA EXTERN> -149.18738 -488.38348 0.00000 -271.39824 0.00000 DYNA PRESS> 0.00000 -257.21845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24014 227.35871 -630.59885 275.36006 DYNA PROP> 22.08996 -401.39585 235.13303 1.84429 385.82768 DYNA INTERN> 88.81933 115.60875 0.00000 41.40128 32.54089 DYNA EXTERN> -149.18738 -488.38348 0.00000 -271.39824 0.00000 DYNA PRESS> 0.00000 -257.21845 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 -403.58773 262.32594 -665.91367 317.70979 DYNA PROP> 22.03404 -400.88590 269.58923 2.70183 688.97185 DYNA INTERN> 85.50344 93.68573 0.00000 28.10314 37.04619 DYNA EXTERN> -154.70035 -482.67885 0.00000 -272.87297 0.00000 DYNA PRESS> 0.00000 -459.31457 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 -402.93754 233.41841 -636.35595 282.69912 DYNA PROP> 22.67214 -400.91484 241.10488 2.02270 220.04507 DYNA INTERN> 94.92202 101.02387 0.00000 30.42760 39.40168 DYNA EXTERN> -159.99061 -469.06874 0.00000 -273.07178 0.00000 DYNA PRESS> 0.00000 -146.69671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.93754 233.41841 -636.35595 282.69912 DYNA PROP> 22.67214 -400.62704 241.10488 2.31050 220.04507 DYNA INTERN> 94.92202 101.02387 0.00000 30.42760 39.40168 DYNA EXTERN> -159.99061 -469.06874 0.00000 -273.07178 0.00000 DYNA PRESS> 0.00000 -146.69671 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 -403.23504 245.37889 -648.61393 297.18477 DYNA PROP> 22.27187 -400.95420 252.88658 2.28084 312.40385 DYNA INTERN> 83.56745 108.64483 0.00000 31.58746 40.27845 DYNA EXTERN> -164.13431 -472.63105 0.00000 -275.92677 0.00000 DYNA PRESS> 0.00000 -208.26923 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 -403.62950 237.74181 -641.37131 287.93531 DYNA PROP> 20.94461 -400.95404 244.75582 2.67546 467.13316 DYNA INTERN> 78.80853 114.07738 0.00000 36.28858 36.26103 DYNA EXTERN> -173.26004 -461.17241 0.00000 -272.37438 0.00000 DYNA PRESS> 0.00000 -311.42210 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.38648 244.48113 -647.86761 296.09748 AVER PROP> 21.95873 -400.92374 251.87230 2.46274 245.77861 AVER INTERN> 85.38738 109.19627 0.00000 33.59524 34.71426 AVER EXTERN> -158.87561 -480.03729 0.00000 -271.84786 0.00000 AVER PRESS> 0.00000 -163.85240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1540.00000 0.37437 9.11808 9.33264 11.04314 FLUC PROP> 0.59564 0.10298 8.91572 0.39076 308.69753 FLUC INTERN> 6.18844 6.57799 0.00000 4.23252 3.97841 FLUC EXTERN> 6.57222 6.85184 0.00000 1.78013 0.00000 FLUC PRESS> 0.00000 205.79835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.35147958E-05 -9.35147958E-05 E AT STEP 0 : -400.87693 -400.87693 CORR. COEFFICIENT : -0.26214903 -0.26214903 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.62950 237.74181 -641.37131 287.93531 DYNA PROP> 20.94461 -401.69747 244.75582 1.93203 467.13316 DYNA INTERN> 78.80853 114.07738 0.00000 36.28858 36.26103 DYNA EXTERN> -173.26004 -461.17241 0.00000 -272.37438 0.00000 DYNA PRESS> 0.00000 -311.42210 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 -403.12911 232.66211 -635.79123 281.78316 DYNA PROP> 21.91952 -401.10450 240.03042 2.02462 608.58354 DYNA INTERN> 86.78594 98.44234 0.00000 39.03757 35.74884 DYNA EXTERN> -149.73904 -473.64706 0.00000 -272.41982 0.00000 DYNA PRESS> 0.00000 -405.72236 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 -404.22925 257.90884 -662.13809 312.36013 DYNA PROP> 20.76555 -401.11136 264.42346 3.11788 640.21541 DYNA INTERN> 79.84353 95.53196 0.00000 37.32335 34.76391 DYNA EXTERN> -157.29606 -478.27143 0.00000 -274.03335 0.00000 DYNA PRESS> 0.00000 -426.81027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22925 257.90884 -662.13809 312.36013 DYNA PROP> 20.76555 -401.20500 264.42346 3.02425 640.21541 DYNA INTERN> 79.84353 95.53196 0.00000 37.32335 34.76391 DYNA EXTERN> -157.29606 -478.27143 0.00000 -274.03335 0.00000 DYNA PRESS> 0.00000 -426.81027 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 -403.29187 231.64720 -634.93907 280.55397 DYNA PROP> 21.59820 -401.02433 238.83510 2.26753 -462.84728 DYNA INTERN> 86.34393 115.60858 0.00000 29.73375 30.73521 DYNA EXTERN> -141.89894 -484.34791 0.00000 -271.11369 0.00000 DYNA PRESS> 0.00000 308.56485 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 -403.43843 257.66098 -661.09941 312.05994 DYNA PROP> 21.37012 -400.93070 264.59536 2.50773 384.66414 DYNA INTERN> 91.78335 106.02259 0.00000 30.42805 37.77657 DYNA EXTERN> -160.51007 -493.43538 0.00000 -273.16453 0.00000 DYNA PRESS> 0.00000 -256.44276 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> 770400 1540.80000 -403.43843 257.66098 -661.09941 312.05994 DYNA PROP> 21.37012 -399.21947 264.59536 4.21896 384.66414 DYNA INTERN> 91.78335 106.02259 0.00000 30.42805 37.77657 DYNA EXTERN> -160.51007 -493.43538 0.00000 -273.16453 0.00000 DYNA PRESS> 0.00000 -256.44276 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 -403.44922 245.20793 -648.65715 296.97772 DYNA PROP> 21.31042 -400.97460 252.07896 2.47462 -192.04920 DYNA INTERN> 80.38634 107.12718 0.00000 27.82505 39.35749 DYNA EXTERN> -142.83011 -487.03807 0.00000 -273.48503 0.00000 DYNA PRESS> 0.00000 128.03280 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 -402.60730 229.04502 -631.65232 277.40241 DYNA PROP> 22.41968 -400.91307 236.73354 1.69423 59.78228 DYNA INTERN> 92.68895 112.53319 0.00000 35.92664 35.18821 DYNA EXTERN> -160.07824 -474.09238 0.00000 -273.81870 0.00000 DYNA PRESS> 0.00000 -39.85486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60730 229.04502 -631.65232 277.40241 DYNA PROP> 22.41968 -401.17644 236.73354 1.43086 59.78228 DYNA INTERN> 92.68895 112.53319 0.00000 35.92664 35.18821 DYNA EXTERN> -160.07824 -474.09238 0.00000 -273.81870 0.00000 DYNA PRESS> 0.00000 -39.85486 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 -403.67539 241.44596 -645.12135 292.42150 DYNA PROP> 21.37267 -401.01183 248.16281 2.66356 513.55109 DYNA INTERN> 86.90938 112.43094 0.00000 41.69152 29.57053 DYNA EXTERN> -158.43837 -482.72214 0.00000 -274.56321 0.00000 DYNA PRESS> 0.00000 -342.36739 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 -403.14914 256.16033 -659.30948 310.24247 DYNA PROP> 21.25761 -400.98286 263.24596 2.16628 646.04689 DYNA INTERN> 81.22495 104.28864 0.00000 31.95828 34.34171 DYNA EXTERN> -156.02750 -480.40254 0.00000 -274.69304 0.00000 DYNA PRESS> 0.00000 -430.69793 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> 770800 1541.60000 -403.14914 256.16033 -659.30948 310.24247 DYNA PROP> 21.25761 -401.54192 263.24596 1.60722 646.04689 DYNA INTERN> 81.22495 104.28864 0.00000 31.95828 34.34171 DYNA EXTERN> -156.02750 -480.40254 0.00000 -274.69304 0.00000 DYNA PRESS> 0.00000 -430.69793 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 -404.05384 260.65702 -664.71086 315.68852 DYNA PROP> 20.22752 -400.87079 266.88384 3.18304 -83.14763 DYNA INTERN> 78.34504 103.44119 0.00000 34.11164 38.85178 DYNA EXTERN> -163.30153 -486.20798 0.00000 -269.95099 0.00000 DYNA PRESS> 0.00000 55.43176 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 -402.63269 242.84327 -645.47596 294.11381 DYNA PROP> 22.24300 -401.00498 250.48349 1.62771 272.51204 DYNA INTERN> 93.86823 111.54603 0.00000 28.03476 41.12624 DYNA EXTERN> -165.61288 -482.79726 0.00000 -271.64107 0.00000 DYNA PRESS> 0.00000 -181.67469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.33242 246.40898 -649.74140 298.43235 AVER PROP> 21.31334 -400.97614 253.47845 2.35628 264.72697 AVER INTERN> 82.97616 108.33220 0.00000 33.60331 35.25470 AVER EXTERN> -156.63082 -480.61587 0.00000 -272.66108 0.00000 AVER PRESS> 0.00000 -176.48465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1542.00000 0.37766 8.53850 8.75762 10.34120 FLUC PROP> 0.61700 0.09501 8.31560 0.39933 273.14812 FLUC INTERN> 6.34333 6.76537 0.00000 4.30242 4.06524 FLUC EXTERN> 7.88353 6.91136 0.00000 1.88314 0.00000 FLUC PRESS> 0.00000 182.09875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45769435E-04 1.45769435E-04 E AT STEP 0 : -401.04910 -401.04910 CORR. COEFFICIENT : 0.44288135 0.44288135 VELOCITIES HAVE BEEN SCALED - 0.99208 OLD TEMPERATURE - 294.1138 NEW TEMPERATURE - 289.4716 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.8307144 VELOCITY : 8.15206897E-15 -4.36782916E-14 2.06349466E-04 ANGULAR MOMENTUM : -199.38962 618.59796 -1.21236153E-10 KINETIC ENERGY : 7.48806334E-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> 771000 1542.00000 -406.81628 238.65967 -645.47596 289.04696 DYNA PROP> 22.24300 -404.27101 246.29926 2.54527 272.11164 DYNA INTERN> 93.86823 111.54603 0.00000 28.03476 41.12624 DYNA EXTERN> -165.61288 -482.79726 0.00000 -271.64107 0.00000 DYNA PRESS> 0.00000 -181.40776 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 -408.77214 264.92340 -673.69553 320.85564 DYNA PROP> 18.95302 -404.95537 270.70423 3.81676 -127.18184 DYNA INTERN> 65.87134 107.26034 0.00000 24.44166 34.18142 DYNA EXTERN> -154.52577 -484.98237 0.00000 -265.94215 0.00000 DYNA PRESS> 0.00000 84.78789 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 -407.50582 252.35778 -659.86361 305.63710 DYNA PROP> 21.52571 -405.45551 259.50506 2.05031 144.82353 DYNA INTERN> 85.29007 107.19716 0.00000 30.42702 36.30274 DYNA EXTERN> -157.98329 -489.61615 0.00000 -271.48116 0.00000 DYNA PRESS> 0.00000 -96.54902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.50582 252.35778 -659.86361 305.63710 DYNA PROP> 21.52571 -406.00624 259.50506 1.49958 144.82353 DYNA INTERN> 85.29007 107.19716 0.00000 30.42702 36.30274 DYNA EXTERN> -157.98329 -489.61615 0.00000 -271.48116 0.00000 DYNA PRESS> 0.00000 -96.54902 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 -407.03625 247.55161 -654.58786 299.81621 DYNA PROP> 21.89361 -405.10899 254.86822 1.92727 96.84167 DYNA INTERN> 83.51889 106.91993 0.00000 32.63125 40.71589 DYNA EXTERN> -156.29031 -493.76697 0.00000 -268.31654 0.00000 DYNA PRESS> 0.00000 -64.56112 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 -406.52431 238.40326 -644.92757 288.73641 DYNA PROP> 22.57591 -405.19979 246.30596 1.32452 380.24480 DYNA INTERN> 90.69931 114.27994 0.00000 33.62163 37.99389 DYNA EXTERN> -159.79511 -492.50915 0.00000 -269.21808 0.00000 DYNA PRESS> 0.00000 -253.49653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52431 238.40326 -644.92757 288.73641 DYNA PROP> 22.57591 -405.98654 246.30596 0.53777 380.24480 DYNA INTERN> 90.69931 114.27994 0.00000 33.62163 37.99389 DYNA EXTERN> -159.79511 -492.50915 0.00000 -269.21808 0.00000 DYNA PRESS> 0.00000 -253.49653 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 -407.65666 241.38427 -649.04093 292.34678 DYNA PROP> 20.66021 -405.09698 248.40276 2.55968 -224.30451 DYNA INTERN> 69.90465 122.76046 0.00000 38.45009 38.36208 DYNA EXTERN> -160.82936 -489.81376 0.00000 -267.87507 0.00000 DYNA PRESS> 0.00000 149.53634 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 -407.33319 245.04637 -652.37956 296.78206 DYNA PROP> 21.27511 -404.95183 252.37142 2.38135 102.98421 DYNA INTERN> 76.84693 110.67822 0.00000 42.98493 39.85412 DYNA EXTERN> -163.73776 -493.90711 0.00000 -265.09890 0.00000 DYNA PRESS> 0.00000 -68.65614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.33319 245.04637 -652.37956 296.78206 DYNA PROP> 21.27511 -406.02114 252.37142 1.31205 102.98421 DYNA INTERN> 76.84693 110.67822 0.00000 42.98493 39.85412 DYNA EXTERN> -163.73776 -493.90711 0.00000 -265.09890 0.00000 DYNA PRESS> 0.00000 -68.65614 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 -407.86873 245.08666 -652.95539 296.83085 DYNA PROP> 20.79173 -405.00806 251.91256 2.86067 166.96837 DYNA INTERN> 83.48678 116.84746 0.00000 33.95285 29.79456 DYNA EXTERN> -157.98139 -490.33281 0.00000 -268.72283 0.00000 DYNA PRESS> 0.00000 -111.31225 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 -407.57274 248.78734 -656.36007 301.31283 DYNA PROP> 21.38159 -405.16830 255.87003 2.40444 296.06805 DYNA INTERN> 75.89569 107.52100 0.00000 37.98127 39.55239 DYNA EXTERN> -168.61126 -477.45552 0.00000 -271.24365 0.00000 DYNA PRESS> 0.00000 -197.37870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99074 OLD TEMPERATURE - 301.3128 NEW TEMPERATURE - 295.7557 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.7582800 VELOCITY : -6.81282485E-15 4.24989916E-15 3.76130971E-03 ANGULAR MOMENTUM : -97.487311 153.70313 2.02046318E-11 KINETIC ENERGY : 2.48794628E-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> 771800 1543.60000 -412.21689 244.14319 -656.36007 295.68818 DYNA PROP> 21.38159 -409.85623 251.22464 2.36065 295.51334 DYNA INTERN> 75.89569 107.52100 0.00000 37.98127 39.55239 DYNA EXTERN> -168.61126 -477.45552 0.00000 -271.24365 0.00000 DYNA PRESS> 0.00000 -197.00889 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 -412.21841 244.19331 -656.41172 295.74889 DYNA PROP> 21.12799 -409.75314 250.96274 2.46527 537.33260 DYNA INTERN> 93.87550 109.21211 0.00000 31.72420 29.15517 DYNA EXTERN> -166.63409 -485.01290 0.00000 -268.73171 0.00000 DYNA PRESS> 0.00000 -358.22174 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 -412.35134 243.80701 -656.15835 295.28103 DYNA PROP> 20.59451 -409.73511 250.38660 2.61623 94.23957 DYNA INTERN> 82.00388 106.35246 0.00000 31.03669 38.15361 DYNA EXTERN> -154.39794 -494.16768 0.00000 -265.13938 0.00000 DYNA PRESS> 0.00000 -62.82638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.42635 246.75365 -655.18001 298.84979 AVER PROP> 21.25790 -406.07326 253.81180 2.35309 245.83097 AVER INTERN> 82.98046 108.79502 0.00000 34.68258 34.78808 AVER EXTERN> -161.45589 -486.22934 0.00000 -268.74092 0.00000 AVER PRESS> 0.00000 -163.88731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1544.00000 1.88940 7.88545 8.02826 9.55028 FLUC PROP> 0.67609 1.87522 7.65061 0.44740 277.63710 FLUC INTERN> 6.36583 6.49421 0.00000 5.19754 3.96136 FLUC EXTERN> 7.38164 7.01857 0.00000 2.20242 0.00000 FLUC PRESS> 0.00000 185.09140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.41523528E-03 -4.41523528E-03 E AT STEP 0 : -403.86344 -403.86344 CORR. COEFFICIENT : -0.67968897 -0.67968897 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.35134 243.80701 -656.15835 295.28103 DYNA PROP> 20.59451 -410.41145 250.38660 1.93989 94.23957 DYNA INTERN> 82.00388 106.35246 0.00000 31.03669 38.15361 DYNA EXTERN> -154.39794 -494.16768 0.00000 -265.13938 0.00000 DYNA PRESS> 0.00000 -62.82638 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 -411.79731 239.53230 -651.32961 290.10382 DYNA PROP> 21.90726 -409.94809 246.95338 1.84922 319.83730 DYNA INTERN> 83.43325 112.14509 0.00000 35.91272 40.05645 DYNA EXTERN> -174.53790 -477.46193 0.00000 -270.87730 0.00000 DYNA PRESS> 0.00000 -213.22487 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 -412.73815 238.38474 -651.12289 288.71398 DYNA PROP> 20.62995 -409.96269 244.98980 2.77546 770.65800 DYNA INTERN> 79.06001 119.49614 0.00000 35.27404 26.25557 DYNA EXTERN> -165.95818 -471.69758 0.00000 -273.55289 0.00000 DYNA PRESS> 0.00000 -513.77200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.73815 238.38474 -651.12289 288.71398 DYNA PROP> 20.62995 -411.52498 244.98980 1.21317 770.65800 DYNA INTERN> 79.06001 119.49614 0.00000 35.27404 26.25557 DYNA EXTERN> -165.95818 -471.69758 0.00000 -273.55289 0.00000 DYNA PRESS> 0.00000 -513.77200 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 -411.67616 245.59355 -657.26971 297.44476 DYNA PROP> 21.70491 -410.05927 253.07885 1.61689 332.33973 DYNA INTERN> 81.91612 115.88203 0.00000 32.25895 32.96394 DYNA EXTERN> -157.65371 -489.60170 0.00000 -273.03534 0.00000 DYNA PRESS> 0.00000 -221.55982 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 -412.67531 247.83017 -660.50548 300.15358 DYNA PROP> 20.39190 -409.91399 254.16892 2.76132 -311.95163 DYNA INTERN> 77.00844 98.35783 0.00000 31.36877 40.90571 DYNA EXTERN> -150.74866 -485.70137 0.00000 -271.69620 0.00000 DYNA PRESS> 0.00000 207.96775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.67531 247.83017 -660.50548 300.15358 DYNA PROP> 20.39190 -410.16524 254.16892 2.51007 -311.95163 DYNA INTERN> 77.00844 98.35783 0.00000 31.36877 40.90571 DYNA EXTERN> -150.74866 -485.70137 0.00000 -271.69620 0.00000 DYNA PRESS> 0.00000 207.96775 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 -411.52106 224.61519 -636.13625 272.03732 DYNA PROP> 21.84132 -409.91136 232.37690 1.60970 370.31731 DYNA INTERN> 92.45995 119.17996 0.00000 33.45932 31.18745 DYNA EXTERN> -148.80643 -497.43258 0.00000 -266.18391 0.00000 DYNA PRESS> 0.00000 -246.87821 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 -411.99979 234.58243 -646.58222 284.10891 DYNA PROP> 20.84590 -409.79855 241.75805 2.20124 394.72578 DYNA INTERN> 75.64147 110.24224 0.00000 39.26817 33.04584 DYNA EXTERN> -148.53663 -491.27240 0.00000 -264.97092 0.00000 DYNA PRESS> 0.00000 -263.15052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.99979 234.58243 -646.58222 284.10891 DYNA PROP> 20.84590 -408.35537 241.75805 3.64442 394.72578 DYNA INTERN> 75.64147 110.24224 0.00000 39.26817 33.04584 DYNA EXTERN> -148.53663 -491.27240 0.00000 -264.97092 0.00000 DYNA PRESS> 0.00000 -263.15052 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 -411.77783 252.53023 -664.30806 305.84595 DYNA PROP> 21.46638 -409.75117 259.89503 2.02667 138.86911 DYNA INTERN> 75.85690 110.38775 0.00000 29.02715 33.67310 DYNA EXTERN> -169.13849 -476.70441 0.00000 -267.41007 0.00000 DYNA PRESS> 0.00000 -92.57941 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 -412.16676 249.59338 -661.76015 302.28906 DYNA PROP> 20.73390 -409.78960 256.77300 2.37716 340.64520 DYNA INTERN> 78.36609 114.64764 0.00000 31.46873 33.90368 DYNA EXTERN> -166.33873 -485.63598 0.00000 -268.17158 0.00000 DYNA PRESS> 0.00000 -227.09680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16676 249.59338 -661.76015 302.28906 DYNA PROP> 20.73390 -410.29209 256.77300 1.87467 340.64520 DYNA INTERN> 78.36609 114.64764 0.00000 31.46873 33.90368 DYNA EXTERN> -166.33873 -485.63598 0.00000 -268.17158 0.00000 DYNA PRESS> 0.00000 -227.09680 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 -412.58821 251.89748 -664.48569 305.07961 DYNA PROP> 20.54999 -409.81469 258.53248 2.77352 114.43355 DYNA INTERN> 75.31862 107.40931 0.00000 35.72565 32.74145 DYNA EXTERN> -151.47540 -496.84249 0.00000 -267.36283 0.00000 DYNA PRESS> 0.00000 -76.28904 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 -412.45529 240.92016 -653.37545 291.78470 DYNA PROP> 20.17463 -409.81933 247.53008 2.63596 436.61029 DYNA INTERN> 77.70813 114.79886 0.00000 31.22653 34.25319 DYNA EXTERN> -167.29863 -473.01847 0.00000 -271.04505 0.00000 DYNA PRESS> 0.00000 -291.07352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.19555 243.62933 -655.82487 295.06583 AVER PROP> 21.11146 -409.87276 250.59828 2.32278 250.93126 AVER INTERN> 80.73061 108.10414 0.00000 32.65600 33.93253 AVER EXTERN> -158.10970 -484.36709 0.00000 -268.77137 0.00000 AVER PRESS> 0.00000 -167.28751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1546.00000 0.38764 8.31992 8.55887 10.07647 FLUC PROP> 0.65807 0.11055 8.08921 0.41321 283.14337 FLUC INTERN> 6.35298 6.81046 0.00000 3.92869 4.06810 FLUC EXTERN> 6.91909 7.52290 0.00000 3.22630 0.00000 FLUC PRESS> 0.00000 188.76224 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.85022377E-04 1.85022377E-04 E AT STEP 0 : -409.96537 -409.96537 CORR. COEFFICIENT : 0.48314543 0.48314543 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.45529 240.92016 -653.37545 291.78470 DYNA PROP> 20.17463 -411.18260 247.53008 1.27268 436.61029 DYNA INTERN> 77.70813 114.79886 0.00000 31.22653 34.25319 DYNA EXTERN> -167.29863 -473.01847 0.00000 -271.04505 0.00000 DYNA PRESS> 0.00000 -291.07352 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 -412.31076 246.76459 -659.07534 298.86303 DYNA PROP> 21.71468 -409.96183 253.85714 2.34893 257.11578 DYNA INTERN> 85.78510 96.07667 0.00000 38.96760 33.11403 DYNA EXTERN> -154.74226 -488.30438 0.00000 -269.97210 0.00000 DYNA PRESS> 0.00000 -171.41052 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 -411.66009 234.99253 -646.65262 284.60559 DYNA PROP> 22.49145 -409.87592 242.64993 1.78417 320.81560 DYNA INTERN> 83.73022 107.51100 0.00000 35.41153 37.72698 DYNA EXTERN> -158.29803 -482.76865 0.00000 -269.96566 0.00000 DYNA PRESS> 0.00000 -213.87707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.66009 234.99253 -646.65262 284.60559 DYNA PROP> 22.49145 -409.28879 242.64993 2.37130 320.81560 DYNA INTERN> 83.73022 107.51100 0.00000 35.41153 37.72698 DYNA EXTERN> -158.29803 -482.76865 0.00000 -269.96566 0.00000 DYNA PRESS> 0.00000 -213.87707 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 -412.09908 248.25666 -660.35575 300.67012 DYNA PROP> 21.30375 -409.93600 255.47174 2.16308 160.24712 DYNA INTERN> 77.32139 117.00988 0.00000 33.24230 28.62764 DYNA EXTERN> -169.88520 -472.70839 0.00000 -273.96338 0.00000 DYNA PRESS> 0.00000 -106.83142 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 -412.29409 247.43686 -659.73095 299.67724 DYNA PROP> 20.62372 -409.50667 254.14687 2.78742 -293.26649 DYNA INTERN> 74.53310 106.71895 0.00000 35.80220 37.81513 DYNA EXTERN> -163.77294 -484.03202 0.00000 -266.79536 0.00000 DYNA PRESS> 0.00000 195.51099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.29409 247.43686 -659.73095 299.67724 DYNA PROP> 20.62372 -408.15151 254.14687 4.14257 -293.26649 DYNA INTERN> 74.53310 106.71895 0.00000 35.80220 37.81513 DYNA EXTERN> -163.77294 -484.03202 0.00000 -266.79536 0.00000 DYNA PRESS> 0.00000 195.51099 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 -412.14441 235.77106 -647.91546 285.54848 DYNA PROP> 20.96727 -409.54707 242.63350 2.59734 216.37926 DYNA INTERN> 80.67365 97.65363 0.00000 39.53818 33.01809 DYNA EXTERN> -155.06912 -476.27014 0.00000 -267.45976 0.00000 DYNA PRESS> 0.00000 -144.25284 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 -412.00226 246.28863 -658.29089 298.28659 DYNA PROP> 21.06297 -409.57941 253.26310 2.42285 179.16752 DYNA INTERN> 78.55472 103.93822 0.00000 34.45210 37.34945 DYNA EXTERN> -153.44927 -491.00219 0.00000 -268.13392 0.00000 DYNA PRESS> 0.00000 -119.44502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.00226 246.28863 -658.29089 298.28659 DYNA PROP> 21.06297 -408.87095 253.26310 3.13131 179.16752 DYNA INTERN> 78.55472 103.93822 0.00000 34.45210 37.34945 DYNA EXTERN> -153.44927 -491.00219 0.00000 -268.13392 0.00000 DYNA PRESS> 0.00000 -119.44502 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 -411.83464 244.60139 -656.43603 296.24313 DYNA PROP> 21.86090 -409.64192 251.75592 2.19272 10.98290 DYNA INTERN> 77.75837 116.14071 0.00000 38.09365 36.17364 DYNA EXTERN> -165.71534 -490.57769 0.00000 -268.30938 0.00000 DYNA PRESS> 0.00000 -7.32193 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 -412.26183 248.30086 -660.56268 300.72364 DYNA PROP> 20.56200 -409.61324 254.95516 2.64858 352.11290 DYNA INTERN> 83.80916 98.93992 0.00000 36.83699 31.82744 DYNA EXTERN> -142.37099 -504.38795 0.00000 -265.21725 0.00000 DYNA PRESS> 0.00000 -234.74193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.26183 248.30086 -660.56268 300.72364 DYNA PROP> 20.56200 -409.78927 254.95516 2.47255 352.11290 DYNA INTERN> 83.80916 98.93992 0.00000 36.83699 31.82744 DYNA EXTERN> -142.37099 -504.38795 0.00000 -265.21725 0.00000 DYNA PRESS> 0.00000 -234.74193 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 -411.96265 242.47108 -654.43373 293.66305 DYNA PROP> 20.74854 -409.66512 249.33533 2.29754 407.88857 DYNA INTERN> 77.25877 112.03201 0.00000 36.02358 33.16287 DYNA EXTERN> -159.26272 -483.96517 0.00000 -269.68308 0.00000 DYNA PRESS> 0.00000 -271.92571 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 -411.90294 239.15844 -651.06139 289.65103 DYNA PROP> 21.24145 -409.55067 246.11870 2.35227 33.77650 DYNA INTERN> 79.74611 113.08068 0.00000 41.20063 33.73463 DYNA EXTERN> -164.47827 -486.31166 0.00000 -268.03351 0.00000 DYNA PRESS> 0.00000 -22.51766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.05933 243.42037 -655.47970 294.81276 AVER PROP> 21.24714 -409.72136 250.43431 2.33797 248.96652 AVER INTERN> 81.79715 106.05495 0.00000 35.17869 34.86530 AVER EXTERN> -157.10458 -487.09235 0.00000 -269.17886 0.00000 AVER PRESS> 0.00000 -165.97768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1548.00000 0.35471 8.05633 8.25591 9.75723 FLUC PROP> 0.57644 0.13753 7.85419 0.35565 278.41559 FLUC INTERN> 6.08687 6.57532 0.00000 3.35134 3.90408 FLUC EXTERN> 7.20376 7.40495 0.00000 1.90808 0.00000 FLUC PRESS> 0.00000 185.61040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.21643104E-04 3.21643104E-04 E AT STEP 0 : -409.88234 -409.88234 CORR. COEFFICIENT : 0.67511031 0.67511031 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.90294 239.15844 -651.06139 289.65103 DYNA PROP> 21.24145 -409.63788 246.11870 2.26506 33.77650 DYNA INTERN> 79.74611 113.08068 0.00000 41.20063 33.73463 DYNA EXTERN> -164.47827 -486.31166 0.00000 -268.03351 0.00000 DYNA PRESS> 0.00000 -22.51766 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 -412.02879 242.62856 -654.65735 293.85378 DYNA PROP> 20.73018 -409.50907 249.41122 2.51972 -138.38336 DYNA INTERN> 80.93276 106.96229 0.00000 33.86322 30.77656 DYNA EXTERN> -156.02356 -481.37439 0.00000 -269.79424 0.00000 DYNA PRESS> 0.00000 92.25557 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 -411.90855 239.80781 -651.71636 290.43749 DYNA PROP> 20.28203 -409.72503 246.76538 2.18352 -33.62906 DYNA INTERN> 72.08529 103.53408 0.00000 31.48893 39.96506 DYNA EXTERN> -144.10323 -482.69995 0.00000 -271.98654 0.00000 DYNA PRESS> 0.00000 22.41938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.90855 239.80781 -651.71636 290.43749 DYNA PROP> 20.28203 -408.04433 246.76538 3.86423 -33.62906 DYNA INTERN> 72.08529 103.53408 0.00000 31.48893 39.96506 DYNA EXTERN> -144.10323 -482.69995 0.00000 -271.98654 0.00000 DYNA PRESS> 0.00000 22.41938 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 -412.04408 234.40596 -646.45004 283.89518 DYNA PROP> 20.55776 -409.62957 240.95319 2.41451 895.93128 DYNA INTERN> 86.82814 103.35998 0.00000 37.75431 39.66474 DYNA EXTERN> -164.05598 -475.35744 0.00000 -274.64379 0.00000 DYNA PRESS> 0.00000 -597.28752 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 -412.06917 260.26695 -672.33612 315.21610 DYNA PROP> 20.51142 -409.65754 266.54251 2.41163 -262.45127 DYNA INTERN> 72.39609 96.18304 0.00000 31.54217 30.39765 DYNA EXTERN> -151.01183 -484.40445 0.00000 -267.43879 0.00000 DYNA PRESS> 0.00000 174.96751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.06917 260.26695 -672.33612 315.21610 DYNA PROP> 20.51142 -410.76385 266.54251 1.30532 -262.45127 DYNA INTERN> 72.39609 96.18304 0.00000 31.54217 30.39765 DYNA EXTERN> -151.01183 -484.40445 0.00000 -267.43879 0.00000 DYNA PRESS> 0.00000 174.96751 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 -412.28508 250.36641 -662.65150 303.22529 DYNA PROP> 19.89267 -409.74794 256.61784 2.53714 -22.98331 DYNA INTERN> 74.51508 102.56282 0.00000 33.81776 36.36850 DYNA EXTERN> -159.37345 -479.68297 0.00000 -270.85924 0.00000 DYNA PRESS> 0.00000 15.32221 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 -411.70507 249.52930 -661.23436 302.21144 DYNA PROP> 20.90425 -409.82435 256.56875 1.88072 664.43928 DYNA INTERN> 76.19247 101.04453 0.00000 34.29072 47.14107 DYNA EXTERN> -166.07681 -484.76641 0.00000 -269.05992 0.00000 DYNA PRESS> 0.00000 -442.95952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.70507 249.52930 -661.23436 302.21144 DYNA PROP> 20.90425 -410.08477 256.56875 1.62030 664.43928 DYNA INTERN> 76.19247 101.04453 0.00000 34.29072 47.14107 DYNA EXTERN> -166.07681 -484.76641 0.00000 -269.05992 0.00000 DYNA PRESS> 0.00000 -442.95952 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 -412.00711 236.09293 -648.10005 285.93831 DYNA PROP> 21.33306 -409.92978 243.10400 2.07734 300.36418 DYNA INTERN> 79.75002 112.64791 0.00000 30.74751 34.06457 DYNA EXTERN> -148.69257 -486.20318 0.00000 -270.41432 0.00000 DYNA PRESS> 0.00000 -200.24278 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 -412.62046 250.92438 -663.54484 303.90106 DYNA PROP> 20.24129 -409.72406 257.21220 2.89640 685.05505 DYNA INTERN> 70.50515 115.51557 0.00000 31.00512 30.17574 DYNA EXTERN> -173.53930 -464.09532 0.00000 -273.11179 0.00000 DYNA PRESS> 0.00000 -456.70337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62046 250.92438 -663.54484 303.90106 DYNA PROP> 20.24129 -408.75996 257.21220 3.86050 685.05505 DYNA INTERN> 70.50515 115.51557 0.00000 31.00512 30.17574 DYNA EXTERN> -173.53930 -464.09532 0.00000 -273.11179 0.00000 DYNA PRESS> 0.00000 -456.70337 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 -412.32320 241.81327 -654.13647 292.86636 DYNA PROP> 21.19765 -409.83014 248.61324 2.49306 0.75669 DYNA INTERN> 80.45538 105.80131 0.00000 28.16443 41.72503 DYNA EXTERN> -150.21150 -490.84995 0.00000 -269.22116 0.00000 DYNA PRESS> 0.00000 -0.50446 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 -412.62379 251.10319 -663.72698 304.11762 DYNA PROP> 20.55473 -409.94141 257.65032 2.68239 564.18369 DYNA INTERN> 82.40966 108.89565 0.00000 28.00601 30.42957 DYNA EXTERN> -158.50308 -482.71253 0.00000 -272.25225 0.00000 DYNA PRESS> 0.00000 -376.12246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.99690 242.81308 -654.80998 294.07725 AVER PROP> 20.89854 -409.73045 249.61121 2.26645 257.23929 AVER INTERN> 80.36026 106.12520 0.00000 33.78081 35.04348 AVER EXTERN> -156.38826 -482.88353 0.00000 -270.84795 0.00000 AVER PRESS> 0.00000 -171.49286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1550.00000 0.33158 7.89364 8.09848 9.56019 FLUC PROP> 0.58369 0.12340 7.72248 0.33208 277.72613 FLUC INTERN> 6.38839 6.86757 0.00000 3.71667 4.08347 FLUC EXTERN> 6.88703 6.24228 0.00000 2.14905 0.00000 FLUC PRESS> 0.00000 185.15075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.52188448E-04 -3.52188448E-04 E AT STEP 0 : -409.55418 -409.55418 CORR. COEFFICIENT : -0.82391063 -0.82391063 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62379 251.10319 -663.72698 304.11762 DYNA PROP> 20.55473 -410.40588 257.65032 2.21792 564.18369 DYNA INTERN> 82.40966 108.89565 0.00000 28.00601 30.42957 DYNA EXTERN> -158.50308 -482.71253 0.00000 -272.25225 0.00000 DYNA PRESS> 0.00000 -376.12246 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 -412.07220 251.38453 -663.45673 304.45836 DYNA PROP> 20.72883 -409.78598 258.22940 2.28622 210.58454 DYNA INTERN> 75.59009 104.31117 0.00000 36.10706 33.48800 DYNA EXTERN> -162.45811 -482.63972 0.00000 -267.85523 0.00000 DYNA PRESS> 0.00000 -140.38969 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 -411.31760 235.22777 -646.54537 284.89049 DYNA PROP> 22.42938 -409.79180 242.76625 1.52580 170.68231 DYNA INTERN> 96.98479 100.50422 0.00000 39.48147 29.86922 DYNA EXTERN> -154.20109 -492.64014 0.00000 -266.54384 0.00000 DYNA PRESS> 0.00000 -113.78821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.31760 235.22777 -646.54537 284.89049 DYNA PROP> 22.42938 -407.92231 242.76625 3.39528 170.68231 DYNA INTERN> 96.98479 100.50422 0.00000 39.48147 29.86922 DYNA EXTERN> -154.20109 -492.64014 0.00000 -266.54384 0.00000 DYNA PRESS> 0.00000 -113.78821 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 -412.25136 250.93166 -663.18302 303.90988 DYNA PROP> 20.50697 -409.46216 257.39906 2.78920 -65.33598 DYNA INTERN> 86.78082 91.36535 0.00000 36.03395 30.77853 DYNA EXTERN> -148.41637 -498.59181 0.00000 -261.13350 0.00000 DYNA PRESS> 0.00000 43.55732 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 -412.16956 252.00757 -664.17713 305.21294 DYNA PROP> 20.77807 -409.54932 258.46528 2.62025 350.20504 DYNA INTERN> 81.97235 99.59631 0.00000 35.43476 27.75665 DYNA EXTERN> -142.99612 -497.28858 0.00000 -268.65251 0.00000 DYNA PRESS> 0.00000 -233.47003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.16956 252.00757 -664.17713 305.21294 DYNA PROP> 20.77807 -409.15811 258.46528 3.01145 350.20504 DYNA INTERN> 81.97235 99.59631 0.00000 35.43476 27.75665 DYNA EXTERN> -142.99612 -497.28858 0.00000 -268.65251 0.00000 DYNA PRESS> 0.00000 -233.47003 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 -412.29203 241.33390 -653.62592 292.28578 DYNA PROP> 20.89749 -409.64297 248.09299 2.64905 374.20540 DYNA INTERN> 85.18895 104.26728 0.00000 33.94140 28.36873 DYNA EXTERN> -147.40462 -486.65224 0.00000 -271.33541 0.00000 DYNA PRESS> 0.00000 -249.47027 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 -411.81860 242.48388 -654.30248 293.67856 DYNA PROP> 21.64624 -409.80112 249.79658 2.01748 395.71292 DYNA INTERN> 81.86734 107.20238 0.00000 31.26637 32.23842 DYNA EXTERN> -162.19594 -470.96809 0.00000 -273.71297 0.00000 DYNA PRESS> 0.00000 -263.80862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.81860 242.48388 -654.30248 293.67856 DYNA PROP> 21.64624 -409.53865 249.79658 2.27995 395.71292 DYNA INTERN> 81.86734 107.20238 0.00000 31.26637 32.23842 DYNA EXTERN> -162.19594 -470.96809 0.00000 -273.71297 0.00000 DYNA PRESS> 0.00000 -263.80862 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 -412.09688 244.68865 -656.78553 296.34881 DYNA PROP> 21.51295 -409.65450 251.76793 2.44238 235.34404 DYNA INTERN> 81.87325 90.12877 0.00000 32.64629 38.86607 DYNA EXTERN> -160.38138 -469.90351 0.00000 -270.01502 0.00000 DYNA PRESS> 0.00000 -156.89603 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 -412.73756 252.29859 -665.03615 305.56541 DYNA PROP> 20.61061 -409.79354 258.89700 2.94402 404.97198 DYNA INTERN> 84.29354 92.64021 0.00000 36.60751 25.41753 DYNA EXTERN> -151.30881 -483.90797 0.00000 -268.77817 0.00000 DYNA PRESS> 0.00000 -269.98132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.73756 252.29859 -665.03615 305.56541 DYNA PROP> 20.61061 -413.69978 258.89700 -0.96222 404.97198 DYNA INTERN> 84.29354 92.64021 0.00000 36.60751 25.41753 DYNA EXTERN> -151.30881 -483.90797 0.00000 -268.77817 0.00000 DYNA PRESS> 0.00000 -269.98132 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 -411.81063 246.01883 -657.82946 297.95982 DYNA PROP> 21.65560 -409.68406 253.28040 2.12657 296.23221 DYNA INTERN> 81.42698 96.04324 0.00000 36.35135 35.43083 DYNA EXTERN> -160.14770 -481.04177 0.00000 -265.89238 0.00000 DYNA PRESS> 0.00000 -197.48814 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 -412.33179 243.54262 -655.87440 294.96082 DYNA PROP> 21.63475 -409.72046 250.59224 2.61133 177.27788 DYNA INTERN> 90.35353 87.69892 0.00000 36.89483 34.24300 DYNA EXTERN> -153.63607 -484.04966 0.00000 -267.37896 0.00000 DYNA PRESS> 0.00000 -118.18525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.02837 242.32554 -654.35391 293.48678 AVER PROP> 21.27275 -409.70354 249.30171 2.32483 242.35218 AVER INTERN> 82.50067 105.36513 0.00000 33.17494 35.09317 AVER EXTERN> -156.63945 -485.28262 0.00000 -268.56575 0.00000 AVER PRESS> 0.00000 -161.56812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1552.00000 0.35257 8.33119 8.52621 10.09012 FLUC PROP> 0.61463 0.11182 8.11391 0.36334 241.31868 FLUC INTERN> 6.24097 7.14367 0.00000 3.49268 4.10601 FLUC EXTERN> 7.02806 7.81656 0.00000 3.11010 0.00000 FLUC PRESS> 0.00000 160.87912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.63314795E-05 8.63314795E-05 E AT STEP 0 : -409.74675 -409.74675 CORR. COEFFICIENT : 0.22288345 0.22288345 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.33179 243.54262 -655.87440 294.96082 DYNA PROP> 21.63475 -410.83138 250.59224 1.50041 177.27788 DYNA INTERN> 90.35353 87.69892 0.00000 36.89483 34.24300 DYNA EXTERN> -153.63607 -484.04966 0.00000 -267.37896 0.00000 DYNA PRESS> 0.00000 -118.18525 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 -412.04987 250.56400 -662.61387 303.46460 DYNA PROP> 21.90115 -409.76712 257.98870 2.28274 451.63394 DYNA INTERN> 86.74902 93.98265 0.00000 29.72707 35.62112 DYNA EXTERN> -158.43073 -479.71667 0.00000 -270.54633 0.00000 DYNA PRESS> 0.00000 -301.08929 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 -412.56840 254.63691 -667.20532 308.39741 DYNA PROP> 20.69744 -409.57139 261.38390 2.99701 298.60566 DYNA INTERN> 77.82646 98.37144 0.00000 33.77150 34.61615 DYNA EXTERN> -150.51739 -497.40742 0.00000 -263.86606 0.00000 DYNA PRESS> 0.00000 -199.07044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.56840 254.63691 -667.20532 308.39741 DYNA PROP> 20.69744 -409.72595 261.38390 2.84245 298.60566 DYNA INTERN> 77.82646 98.37144 0.00000 33.77150 34.61615 DYNA EXTERN> -150.51739 -497.40742 0.00000 -263.86606 0.00000 DYNA PRESS> 0.00000 -199.07044 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 -412.70712 257.59751 -670.30463 311.98306 DYNA PROP> 19.95994 -409.45560 264.05528 3.25152 291.07314 DYNA INTERN> 71.80552 98.13084 0.00000 34.64342 33.50212 DYNA EXTERN> -157.51033 -486.32850 0.00000 -264.54771 0.00000 DYNA PRESS> 0.00000 -194.04876 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 -411.83188 240.91307 -652.74495 291.77611 DYNA PROP> 21.71418 -409.67009 248.11248 2.16179 331.34210 DYNA INTERN> 81.18289 95.34226 0.00000 33.05060 45.06029 DYNA EXTERN> -152.70606 -486.38248 0.00000 -268.29245 0.00000 DYNA PRESS> 0.00000 -220.89473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.83188 240.91307 -652.74495 291.77611 DYNA PROP> 21.71418 -410.11806 248.11248 1.71382 331.34210 DYNA INTERN> 81.18289 95.34226 0.00000 33.05060 45.06029 DYNA EXTERN> -152.70606 -486.38248 0.00000 -268.29245 0.00000 DYNA PRESS> 0.00000 -220.89473 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 -412.10747 234.20730 -646.31477 283.65458 DYNA PROP> 20.73691 -409.46185 241.10060 2.64562 575.26531 DYNA INTERN> 82.60974 107.58615 0.00000 33.77610 28.32634 DYNA EXTERN> -153.53552 -476.33989 0.00000 -268.73769 0.00000 DYNA PRESS> 0.00000 -383.51021 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 -412.30300 240.94978 -653.25278 291.82056 DYNA PROP> 20.72112 -409.60133 247.78584 2.70168 164.60555 DYNA INTERN> 77.86184 111.41206 0.00000 32.66676 35.41179 DYNA EXTERN> -161.01679 -482.43986 0.00000 -267.14859 0.00000 DYNA PRESS> 0.00000 -109.73704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.30300 240.94978 -653.25278 291.82056 DYNA PROP> 20.72112 -410.02012 247.78584 2.28288 164.60555 DYNA INTERN> 77.86184 111.41206 0.00000 32.66676 35.41179 DYNA EXTERN> -161.01679 -482.43986 0.00000 -267.14859 0.00000 DYNA PRESS> 0.00000 -109.73704 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 -412.03433 259.50317 -671.53750 314.29106 DYNA PROP> 21.26604 -409.56475 266.70610 2.46957 306.85020 DYNA INTERN> 81.39208 103.02973 0.00000 36.00012 28.99565 DYNA EXTERN> -162.00641 -494.17386 0.00000 -264.77480 0.00000 DYNA PRESS> 0.00000 -204.56680 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 -411.80752 243.15705 -654.96457 294.49385 DYNA PROP> 21.62220 -409.61902 250.47319 2.18851 -159.11026 DYNA INTERN> 76.80641 98.17187 0.00000 33.97755 31.50048 DYNA EXTERN> -137.13179 -495.28429 0.00000 -263.00481 0.00000 DYNA PRESS> 0.00000 106.07351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.80752 243.15705 -654.96457 294.49385 DYNA PROP> 21.62220 -407.73738 250.47319 4.07014 -159.11026 DYNA INTERN> 76.80641 98.17187 0.00000 33.97755 31.50048 DYNA EXTERN> -137.13179 -495.28429 0.00000 -263.00481 0.00000 DYNA PRESS> 0.00000 106.07351 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 -412.39127 247.00303 -659.39431 299.15182 DYNA PROP> 20.79817 -409.82705 254.02590 2.56422 318.15273 DYNA INTERN> 74.60804 111.64682 0.00000 30.95868 34.33454 DYNA EXTERN> -155.17248 -486.71474 0.00000 -269.05517 0.00000 DYNA PRESS> 0.00000 -212.10182 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 -411.76388 254.41541 -666.17929 308.12914 DYNA PROP> 21.04047 -409.53714 261.61436 2.22675 202.13078 DYNA INTERN> 76.90000 103.40208 0.00000 32.88086 32.34751 DYNA EXTERN> -158.94376 -485.96058 0.00000 -266.80541 0.00000 DYNA PRESS> 0.00000 -134.75385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.01129 243.51426 -655.52554 294.92647 AVER PROP> 21.40622 -409.62157 250.67969 2.38972 244.06528 AVER INTERN> 82.11931 104.48856 0.00000 33.81851 34.83289 AVER EXTERN> -157.45993 -486.19115 0.00000 -267.13374 0.00000 AVER PRESS> 0.00000 -162.71018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1554.00000 0.40491 9.19417 9.44646 11.13530 FLUC PROP> 0.67892 0.09199 8.96439 0.43133 210.43327 FLUC INTERN> 6.10098 6.61122 0.00000 3.16865 3.93988 FLUC EXTERN> 7.00498 7.58889 0.00000 1.99441 0.00000 FLUC PRESS> 0.00000 140.28885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62994103E-06 -1.62994103E-06 E AT STEP 0 : -409.62075 -409.62075 CORR. COEFFICIENT : -5.11518019E-03 -5.11518019E-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> 777000 1554.00000 -411.76388 254.41541 -666.17929 308.12914 DYNA PROP> 21.04047 -405.77265 261.61436 5.99123 202.13078 DYNA INTERN> 76.90000 103.40208 0.00000 32.88086 32.34751 DYNA EXTERN> -158.94376 -485.96058 0.00000 -266.80541 0.00000 DYNA PRESS> 0.00000 -134.75385 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 -412.10541 237.11947 -649.22489 287.18158 DYNA PROP> 21.17194 -409.55026 244.00778 2.55515 319.41152 DYNA INTERN> 79.12265 110.16120 0.00000 34.01133 35.84101 DYNA EXTERN> -148.17194 -494.43189 0.00000 -265.75726 0.00000 DYNA PRESS> 0.00000 -212.94101 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 -411.30246 243.15904 -654.46150 294.49626 DYNA PROP> 21.76048 -409.57273 250.79706 1.72973 576.16755 DYNA INTERN> 96.02296 104.15205 0.00000 29.67110 34.70102 DYNA EXTERN> -162.02488 -488.08433 0.00000 -268.89944 0.00000 DYNA PRESS> 0.00000 -384.11170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.30246 243.15904 -654.46150 294.49626 DYNA PROP> 21.76048 -407.77332 250.79706 3.52914 576.16755 DYNA INTERN> 96.02296 104.15205 0.00000 29.67110 34.70102 DYNA EXTERN> -162.02488 -488.08433 0.00000 -268.89944 0.00000 DYNA PRESS> 0.00000 -384.11170 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 -411.77079 235.89473 -647.66552 285.69826 DYNA PROP> 21.16242 -409.58720 243.04803 2.18359 229.82189 DYNA INTERN> 76.33862 102.35936 0.00000 45.32946 35.26882 DYNA EXTERN> -146.44308 -493.07304 0.00000 -267.44565 0.00000 DYNA PRESS> 0.00000 -153.21459 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 -412.39918 248.84513 -661.24432 301.38283 DYNA PROP> 20.49658 -409.62176 255.31778 2.77743 236.99339 DYNA INTERN> 75.89163 102.24155 0.00000 41.53558 35.46384 DYNA EXTERN> -170.51631 -474.88869 0.00000 -270.97192 0.00000 DYNA PRESS> 0.00000 -157.99559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.39918 248.84513 -661.24432 301.38283 DYNA PROP> 20.49658 -411.44901 255.31778 0.95017 236.99339 DYNA INTERN> 75.89163 102.24155 0.00000 41.53558 35.46384 DYNA EXTERN> -170.51631 -474.88869 0.00000 -270.97192 0.00000 DYNA PRESS> 0.00000 -157.99559 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 -411.80890 243.86257 -655.67147 295.34832 DYNA PROP> 21.63378 -409.46323 250.95958 2.34567 393.85418 DYNA INTERN> 89.79919 102.48858 0.00000 27.69929 34.52541 DYNA EXTERN> -157.87320 -486.09278 0.00000 -266.21795 0.00000 DYNA PRESS> 0.00000 -262.56945 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 -411.88178 245.68337 -657.56515 297.55354 DYNA PROP> 21.73122 -409.43882 252.69516 2.44296 48.42598 DYNA INTERN> 86.89061 97.73090 0.00000 29.32996 25.37302 DYNA EXTERN> -148.95743 -481.32609 0.00000 -266.60612 0.00000 DYNA PRESS> 0.00000 -32.28399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.88178 245.68337 -657.56515 297.55354 DYNA PROP> 21.73122 -409.86283 252.69516 2.01895 48.42598 DYNA INTERN> 86.89061 97.73090 0.00000 29.32996 25.37302 DYNA EXTERN> -148.95743 -481.32609 0.00000 -266.60612 0.00000 DYNA PRESS> 0.00000 -32.28399 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 -412.55954 246.85908 -659.41862 298.97747 DYNA PROP> 20.48708 -409.53913 253.32791 3.02041 283.39107 DYNA INTERN> 81.01444 101.92517 0.00000 32.88554 29.02049 DYNA EXTERN> -154.82293 -482.14096 0.00000 -267.30037 0.00000 DYNA PRESS> 0.00000 -188.92738 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 -412.12985 240.65155 -652.78140 291.45938 DYNA PROP> 20.78688 -409.54702 247.61861 2.58282 -24.97160 DYNA INTERN> 80.53401 103.72112 0.00000 34.64949 35.79545 DYNA EXTERN> -148.97553 -489.53702 0.00000 -268.96892 0.00000 DYNA PRESS> 0.00000 16.64773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.12985 240.65155 -652.78140 291.45938 DYNA PROP> 20.78688 -410.41894 247.61861 1.71091 -24.97160 DYNA INTERN> 80.53401 103.72112 0.00000 34.64949 35.79545 DYNA EXTERN> -148.97553 -489.53702 0.00000 -268.96892 0.00000 DYNA PRESS> 0.00000 16.64773 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 -412.65689 248.30169 -660.95858 300.72465 DYNA PROP> 20.65155 -409.71346 254.84703 2.94343 489.05526 DYNA INTERN> 77.95380 118.36200 0.00000 33.37597 27.42983 DYNA EXTERN> -160.37793 -485.04724 0.00000 -272.65502 0.00000 DYNA PRESS> 0.00000 -326.03684 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 -411.94079 250.85485 -662.79563 303.81685 DYNA PROP> 20.85782 -409.66745 257.68844 2.27333 403.67404 DYNA INTERN> 74.20646 112.83356 0.00000 36.10631 34.67070 DYNA EXTERN> -152.27624 -500.66473 0.00000 -267.67170 0.00000 DYNA PRESS> 0.00000 -269.11603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.90880 242.61531 -654.52411 293.83773 AVER PROP> 21.26843 -409.56375 249.65641 2.34505 265.05616 AVER INTERN> 82.53657 105.02637 0.00000 35.21680 32.60062 AVER EXTERN> -155.95604 -485.45654 0.00000 -268.49189 0.00000 AVER PRESS> 0.00000 -176.70411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1556.00000 0.36551 8.41063 8.63253 10.18633 FLUC PROP> 0.61896 0.08503 8.18938 0.39022 272.33187 FLUC INTERN> 6.26762 6.90175 0.00000 5.09816 3.58769 FLUC EXTERN> 6.77819 7.40364 0.00000 2.02444 0.00000 FLUC PRESS> 0.00000 181.55458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.17543270E-05 -6.17543270E-05 E AT STEP 0 : -409.53284 -409.53284 CORR. COEFFICIENT : -0.20964399 -0.20964399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.94079 250.85485 -662.79563 303.81685 DYNA PROP> 20.85782 -412.56631 257.68844 -0.62552 403.67404 DYNA INTERN> 74.20646 112.83356 0.00000 36.10631 34.67070 DYNA EXTERN> -152.27624 -500.66473 0.00000 -267.67170 0.00000 DYNA PRESS> 0.00000 -269.11603 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 -411.65342 233.03063 -644.68405 282.22947 DYNA PROP> 21.36544 -409.47839 240.04190 2.17503 67.89036 DYNA INTERN> 81.84610 105.10412 0.00000 42.20035 38.51025 DYNA EXTERN> -152.20552 -494.27731 0.00000 -265.86204 0.00000 DYNA PRESS> 0.00000 -45.26024 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 -411.54879 239.84438 -651.39317 290.48179 DYNA PROP> 21.74544 -409.44310 247.09112 2.10569 37.01452 DYNA INTERN> 83.86371 102.24673 0.00000 31.51500 33.91811 DYNA EXTERN> -145.77999 -492.25241 0.00000 -264.90432 0.00000 DYNA PRESS> 0.00000 -24.67635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.54879 239.84438 -651.39317 290.48179 DYNA PROP> 21.74544 -408.87491 247.09112 2.67387 37.01452 DYNA INTERN> 83.86371 102.24673 0.00000 31.51500 33.91811 DYNA EXTERN> -145.77999 -492.25241 0.00000 -264.90432 0.00000 DYNA PRESS> 0.00000 -24.67635 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 -411.92753 232.66611 -644.59364 281.78799 DYNA PROP> 20.85936 -409.50812 239.61065 2.41942 31.74356 DYNA INTERN> 66.40762 114.92372 0.00000 42.34370 38.16283 DYNA EXTERN> -150.33243 -492.72120 0.00000 -263.37788 0.00000 DYNA PRESS> 0.00000 -21.16237 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 -411.43757 247.23875 -658.67632 299.43730 DYNA PROP> 21.33821 -409.56410 254.83007 1.87347 272.77878 DYNA INTERN> 77.95396 111.67196 0.00000 36.62551 31.79084 DYNA EXTERN> -162.68691 -485.12139 0.00000 -268.91029 0.00000 DYNA PRESS> 0.00000 -181.85252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.43757 247.23875 -658.67632 299.43730 DYNA PROP> 21.33821 -407.92435 254.83007 3.51322 272.77878 DYNA INTERN> 77.95396 111.67196 0.00000 36.62551 31.79084 DYNA EXTERN> -162.68691 -485.12139 0.00000 -268.91029 0.00000 DYNA PRESS> 0.00000 -181.85252 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 -412.09273 236.98341 -649.07614 287.01679 DYNA PROP> 21.18216 -409.44305 243.96122 2.64969 335.91723 DYNA INTERN> 79.98468 117.66106 0.00000 33.35004 39.70040 DYNA EXTERN> -160.57291 -487.51184 0.00000 -271.68756 0.00000 DYNA PRESS> 0.00000 -223.94482 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 -412.52448 263.85857 -676.38306 319.56600 DYNA PROP> 20.94905 -409.69762 270.49703 2.82687 330.83288 DYNA INTERN> 81.13059 95.12040 0.00000 30.74754 32.57476 DYNA EXTERN> -150.43392 -492.42221 0.00000 -273.10021 0.00000 DYNA PRESS> 0.00000 -220.55526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.52448 263.85857 -676.38306 319.56600 DYNA PROP> 20.94905 -411.92524 270.49703 0.59925 330.83288 DYNA INTERN> 81.13059 95.12040 0.00000 30.74754 32.57476 DYNA EXTERN> -150.43392 -492.42221 0.00000 -273.10021 0.00000 DYNA PRESS> 0.00000 -220.55526 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 -411.94441 245.57092 -657.51533 297.41735 DYNA PROP> 21.30144 -409.64246 252.64286 2.30195 420.61386 DYNA INTERN> 85.22274 113.03851 0.00000 33.43131 25.81931 DYNA EXTERN> -150.70023 -493.23379 0.00000 -271.09319 0.00000 DYNA PRESS> 0.00000 -280.40924 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 -411.76241 234.95459 -646.71700 284.55963 DYNA PROP> 21.38792 -409.59343 241.95173 2.16897 341.66030 DYNA INTERN> 84.05019 115.42160 0.00000 30.91927 38.04686 DYNA EXTERN> -149.16085 -496.75689 0.00000 -269.23717 0.00000 DYNA PRESS> 0.00000 -227.77353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.76241 234.95459 -646.71700 284.55963 DYNA PROP> 21.38792 -409.17611 241.95173 2.58630 341.66030 DYNA INTERN> 84.05019 115.42160 0.00000 30.91927 38.04686 DYNA EXTERN> -149.16085 -496.75689 0.00000 -269.23717 0.00000 DYNA PRESS> 0.00000 -227.77353 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 -411.34518 218.49112 -629.83630 264.62029 DYNA PROP> 22.25934 -409.44487 226.01134 1.90031 112.69939 DYNA INTERN> 92.35050 103.73713 0.00000 28.75538 44.54935 DYNA EXTERN> -142.38440 -492.73622 0.00000 -264.10803 0.00000 DYNA PRESS> 0.00000 -75.13293 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 -411.51800 226.65433 -638.17233 274.50697 DYNA PROP> 21.14901 -409.45868 233.88799 2.05932 118.60724 DYNA INTERN> 82.03118 123.86406 0.00000 30.69930 40.86036 DYNA EXTERN> -160.27354 -488.96572 0.00000 -266.38797 0.00000 DYNA PRESS> 0.00000 -79.07149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.90134 243.53546 -655.43680 294.95216 AVER PROP> 21.18740 -409.55989 250.55703 2.34144 239.36327 AVER INTERN> 81.20263 107.89558 0.00000 33.97802 35.84259 AVER EXTERN> -155.18607 -490.72498 0.00000 -268.44458 0.00000 AVER PRESS> 0.00000 -159.57551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1558.00000 0.35549 8.40677 8.62767 10.18166 FLUC PROP> 0.60939 0.10870 8.19150 0.37230 225.97419 FLUC INTERN> 6.02071 6.37941 0.00000 4.48245 4.13164 FLUC EXTERN> 6.38966 7.41119 0.00000 3.14477 0.00000 FLUC PRESS> 0.00000 150.64946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.92719765E-05 -8.92719765E-05 E AT STEP 0 : -409.51521 -409.51521 CORR. COEFFICIENT : -0.23708035 -0.23708035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.51800 226.65433 -638.17233 274.50697 DYNA PROP> 21.14901 -408.42885 233.88799 3.08915 118.60724 DYNA INTERN> 82.03118 123.86406 0.00000 30.69930 40.86036 DYNA EXTERN> -160.27354 -488.96572 0.00000 -266.38797 0.00000 DYNA PRESS> 0.00000 -79.07149 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 -411.85937 234.17853 -646.03790 283.61973 DYNA PROP> 20.79349 -409.35533 240.99545 2.50405 -109.38656 DYNA INTERN> 82.09928 109.81254 0.00000 34.89353 29.50627 DYNA EXTERN> -141.10607 -492.91005 0.00000 -268.33340 0.00000 DYNA PRESS> 0.00000 72.92437 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 -412.17400 238.86201 -651.03601 289.29201 DYNA PROP> 20.17933 -409.40080 245.39507 2.77320 170.46188 DYNA INTERN> 73.94310 110.11789 0.00000 39.72496 36.78853 DYNA EXTERN> -145.53710 -498.01602 0.00000 -268.05736 0.00000 DYNA PRESS> 0.00000 -113.64125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.17400 238.86201 -651.03601 289.29201 DYNA PROP> 20.17933 -410.07464 245.39507 2.09936 170.46188 DYNA INTERN> 73.94310 110.11789 0.00000 39.72496 36.78853 DYNA EXTERN> -145.53710 -498.01602 0.00000 -268.05736 0.00000 DYNA PRESS> 0.00000 -113.64125 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 -411.24574 227.74734 -638.99308 275.83075 DYNA PROP> 21.79555 -409.59151 235.13242 1.65423 17.44515 DYNA INTERN> 76.12295 115.92451 0.00000 36.12887 39.92670 DYNA EXTERN> -155.37280 -483.08012 0.00000 -268.64319 0.00000 DYNA PRESS> 0.00000 -11.63010 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 -412.57472 261.26734 -673.84206 316.42769 DYNA PROP> 19.51738 -409.38174 267.29486 3.19298 144.87311 DYNA INTERN> 68.61942 102.72922 0.00000 27.15880 38.86603 DYNA EXTERN> -158.77007 -483.94622 0.00000 -268.49923 0.00000 DYNA PRESS> 0.00000 -96.58208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.57472 261.26734 -673.84206 316.42769 DYNA PROP> 19.51738 -409.32780 267.29486 3.24692 144.87311 DYNA INTERN> 68.61942 102.72922 0.00000 27.15880 38.86603 DYNA EXTERN> -158.77007 -483.94622 0.00000 -268.49923 0.00000 DYNA PRESS> 0.00000 -96.58208 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 -411.83906 247.27815 -659.11721 299.48502 DYNA PROP> 21.25540 -409.45536 254.08889 2.38370 302.75832 DYNA INTERN> 83.78859 92.56005 0.00000 39.21009 28.43996 DYNA EXTERN> -156.95342 -477.96130 0.00000 -268.20118 0.00000 DYNA PRESS> 0.00000 -201.83888 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 -412.00425 231.97263 -643.97688 280.94810 DYNA PROP> 21.28139 -409.50588 238.73261 2.49837 849.98641 DYNA INTERN> 91.53276 106.00674 0.00000 34.12943 32.71822 DYNA EXTERN> -164.72282 -472.90113 0.00000 -270.74007 0.00000 DYNA PRESS> 0.00000 -566.65761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.00425 231.97263 -643.97688 280.94810 DYNA PROP> 21.28139 -411.64570 238.73261 0.35855 849.98641 DYNA INTERN> 91.53276 106.00674 0.00000 34.12943 32.71822 DYNA EXTERN> -164.72282 -472.90113 0.00000 -270.74007 0.00000 DYNA PRESS> 0.00000 -566.65761 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 -411.00359 236.49475 -647.49835 286.42497 DYNA PROP> 22.35758 -409.48860 244.13255 1.51500 142.10010 DYNA INTERN> 80.33671 115.15260 0.00000 33.04934 32.25941 DYNA EXTERN> -159.72124 -479.57861 0.00000 -268.99655 0.00000 DYNA PRESS> 0.00000 -94.73340 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 -411.86465 250.23595 -662.10060 303.06728 DYNA PROP> 20.51153 -409.35789 256.91405 2.50676 -23.42980 DYNA INTERN> 71.29782 109.21566 0.00000 37.03183 33.20735 DYNA EXTERN> -164.90270 -481.47665 0.00000 -266.47390 0.00000 DYNA PRESS> 0.00000 15.61987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.86465 250.23595 -662.10060 303.06728 DYNA PROP> 20.51153 -413.19146 256.91405 -1.32681 -23.42980 DYNA INTERN> 71.29782 109.21566 0.00000 37.03183 33.20735 DYNA EXTERN> -164.90270 -481.47665 0.00000 -266.47390 0.00000 DYNA PRESS> 0.00000 15.61987 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 -410.94990 250.16432 -661.11422 302.98054 DYNA PROP> 22.57387 -409.46630 257.85751 1.48360 382.98884 DYNA INTERN> 92.07097 97.95555 0.00000 30.11227 38.13009 DYNA EXTERN> -170.29241 -481.78162 0.00000 -267.30908 0.00000 DYNA PRESS> 0.00000 -255.32589 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 -412.13409 262.62413 -674.75822 318.07093 DYNA PROP> 20.62567 -409.14349 269.03180 2.99060 156.53048 DYNA INTERN> 70.84514 98.11151 0.00000 36.58346 31.74144 DYNA EXTERN> -151.06003 -499.06478 0.00000 -261.91496 0.00000 DYNA PRESS> 0.00000 -104.35365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.73579 244.90597 -656.64176 296.61201 AVER PROP> 21.21028 -409.42314 251.84418 2.31265 265.51160 AVER INTERN> 81.45184 107.16128 0.00000 33.67262 34.82012 AVER EXTERN> -159.11479 -486.66628 0.00000 -267.96655 0.00000 AVER PRESS> 0.00000 -177.00773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1560.00000 0.42675 8.75595 9.00567 10.60456 FLUC PROP> 0.71623 0.09590 8.51610 0.46164 290.15356 FLUC INTERN> 6.44993 6.58231 0.00000 4.42363 4.05142 FLUC EXTERN> 7.33547 8.20096 0.00000 2.40042 0.00000 FLUC PRESS> 0.00000 193.43571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39370688E-04 1.39370688E-04 E AT STEP 0 : -409.49289 -409.49289 CORR. COEFFICIENT : 0.41954699 0.41954699 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.13409 262.62413 -674.75822 318.07093 DYNA PROP> 20.62567 -411.01863 269.03180 1.11546 156.53048 DYNA INTERN> 70.84514 98.11151 0.00000 36.58346 31.74144 DYNA EXTERN> -151.06003 -499.06478 0.00000 -261.91496 0.00000 DYNA PRESS> 0.00000 -104.35365 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 -410.88461 242.77170 -653.65631 294.02714 DYNA PROP> 22.21265 -409.10989 250.16128 1.77472 394.54140 DYNA INTERN> 86.49115 106.21677 0.00000 33.74809 33.82629 DYNA EXTERN> -159.78210 -493.00337 0.00000 -261.15314 0.00000 DYNA PRESS> 0.00000 -263.02760 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 -411.27268 240.50989 -651.78257 291.28780 DYNA PROP> 21.33926 -409.21312 247.73203 2.05956 312.38318 DYNA INTERN> 83.73774 103.64041 0.00000 39.53674 40.82972 DYNA EXTERN> -157.45607 -498.96790 0.00000 -263.10321 0.00000 DYNA PRESS> 0.00000 -208.25546 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> 780200 1560.40000 -411.27268 240.50989 -651.78257 291.28780 DYNA PROP> 21.33926 -409.20915 247.73203 2.06353 312.38318 DYNA INTERN> 83.73774 103.64041 0.00000 39.53674 40.82972 DYNA EXTERN> -157.45607 -498.96790 0.00000 -263.10321 0.00000 DYNA PRESS> 0.00000 -208.25546 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 -410.75455 235.86099 -646.61553 285.65739 DYNA PROP> 22.68184 -409.38328 243.61175 1.37127 153.44947 DYNA INTERN> 97.07862 112.00184 0.00000 33.66995 32.55598 DYNA EXTERN> -160.46549 -497.60357 0.00000 -263.85286 0.00000 DYNA PRESS> 0.00000 -102.29965 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 -411.83466 241.92009 -653.75475 292.99573 DYNA PROP> 20.97835 -409.49631 248.77751 2.33836 46.38793 DYNA INTERN> 76.85375 113.83534 0.00000 46.94558 30.70096 DYNA EXTERN> -159.43540 -496.33459 0.00000 -266.32038 0.00000 DYNA PRESS> 0.00000 -30.92528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.83466 241.92009 -653.75475 292.99573 DYNA PROP> 20.97835 -408.32541 248.77751 3.50925 46.38793 DYNA INTERN> 76.85375 113.83534 0.00000 46.94558 30.70096 DYNA EXTERN> -159.43540 -496.33459 0.00000 -266.32038 0.00000 DYNA PRESS> 0.00000 -30.92528 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 -411.67864 229.96781 -641.64645 278.52001 DYNA PROP> 20.62801 -409.60273 237.04854 2.07591 603.78300 DYNA INTERN> 84.67937 107.83575 0.00000 46.14383 38.38193 DYNA EXTERN> -155.26324 -495.03661 0.00000 -268.38747 0.00000 DYNA PRESS> 0.00000 -402.52200 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 -411.32037 240.89980 -652.22017 291.76004 DYNA PROP> 22.04080 -409.54234 248.37426 1.77803 177.22033 DYNA INTERN> 89.89494 103.82744 0.00000 32.48352 36.27508 DYNA EXTERN> -151.97285 -497.79050 0.00000 -264.93781 0.00000 DYNA PRESS> 0.00000 -118.14689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.32037 240.89980 -652.22017 291.76004 DYNA PROP> 22.04080 -409.38854 248.37426 1.93183 177.22033 DYNA INTERN> 89.89494 103.82744 0.00000 32.48352 36.27508 DYNA EXTERN> -151.97285 -497.79050 0.00000 -264.93781 0.00000 DYNA PRESS> 0.00000 -118.14689 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 -410.91054 246.65617 -657.56671 298.73172 DYNA PROP> 22.24028 -409.31432 254.31118 1.59622 447.30108 DYNA INTERN> 87.91223 112.52825 0.00000 34.36520 34.92226 DYNA EXTERN> -170.57683 -491.74226 0.00000 -264.97556 0.00000 DYNA PRESS> 0.00000 -298.20072 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 -412.28130 259.41337 -671.69467 314.18230 DYNA PROP> 19.67256 -409.11804 265.64503 3.16326 511.32903 DYNA INTERN> 76.40118 104.26416 0.00000 29.11262 37.57011 DYNA EXTERN> -165.72301 -487.61742 0.00000 -265.70230 0.00000 DYNA PRESS> 0.00000 -340.88602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.28130 259.41337 -671.69467 314.18230 DYNA PROP> 19.67256 -410.82093 265.64503 1.46036 511.32903 DYNA INTERN> 76.40118 104.26416 0.00000 29.11262 37.57011 DYNA EXTERN> -165.72301 -487.61742 0.00000 -265.70230 0.00000 DYNA PRESS> 0.00000 -340.88602 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 -411.69646 237.04541 -648.74187 287.09188 DYNA PROP> 20.46791 -409.17543 243.87843 2.52103 398.59816 DYNA INTERN> 76.55174 114.25273 0.00000 33.27176 31.25073 DYNA EXTERN> -163.90973 -471.90493 0.00000 -268.25417 0.00000 DYNA PRESS> 0.00000 -265.73210 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 -411.32417 241.59766 -652.92183 292.60523 DYNA PROP> 21.59098 -409.20720 248.79608 2.11697 277.21666 DYNA INTERN> 88.17005 105.70230 0.00000 29.49417 31.47113 DYNA EXTERN> -162.10507 -478.73221 0.00000 -266.92220 0.00000 DYNA PRESS> 0.00000 -184.81111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.60495 244.02661 -655.63157 295.54700 AVER PROP> 21.19329 -409.28468 250.98992 2.32027 249.70425 AVER INTERN> 81.63635 106.15532 0.00000 37.20709 35.24954 AVER EXTERN> -158.64280 -492.51960 0.00000 -264.71748 0.00000 AVER PRESS> 0.00000 -166.46950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1562.00000 0.42077 8.75201 8.95515 10.59979 FLUC PROP> 0.65089 0.17753 8.53861 0.42393 232.19670 FLUC INTERN> 5.83466 6.75167 0.00000 4.96830 4.06582 FLUC EXTERN> 6.13757 8.61583 0.00000 2.86358 0.00000 FLUC PRESS> 0.00000 154.79780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.05916116E-04 -1.05916116E-04 E AT STEP 0 : -409.23167 -409.23167 CORR. COEFFICIENT : -0.17222442 -0.17222442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.32417 241.59766 -652.92183 292.60523 DYNA PROP> 21.59098 -410.84389 248.79608 0.48027 277.21666 DYNA INTERN> 88.17005 105.70230 0.00000 29.49417 31.47113 DYNA EXTERN> -162.10507 -478.73221 0.00000 -266.92220 0.00000 DYNA PRESS> 0.00000 -184.81111 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 -411.91104 248.32125 -660.23229 300.74835 DYNA PROP> 20.89454 -409.25240 255.02272 2.65864 41.67983 DYNA INTERN> 75.56183 103.50294 0.00000 27.29311 27.53202 DYNA EXTERN> -149.87290 -477.52411 0.00000 -266.72518 0.00000 DYNA PRESS> 0.00000 -27.78655 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 -411.78004 251.50529 -663.28533 304.60462 DYNA PROP> 20.89979 -409.35718 258.50950 2.42286 -124.16653 DYNA INTERN> 73.70894 100.65500 0.00000 42.42756 30.03695 DYNA EXTERN> -147.10831 -496.33043 0.00000 -266.67506 0.00000 DYNA PRESS> 0.00000 82.77769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.78004 251.50529 -663.28533 304.60462 DYNA PROP> 20.89979 -408.15936 258.50950 3.62068 -124.16653 DYNA INTERN> 73.70894 100.65500 0.00000 42.42756 30.03695 DYNA EXTERN> -147.10831 -496.33043 0.00000 -266.67506 0.00000 DYNA PRESS> 0.00000 82.77769 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 -411.40298 247.77362 -659.17661 300.08510 DYNA PROP> 21.07929 -409.40657 254.98222 1.99641 563.09338 DYNA INTERN> 80.37168 114.13771 0.00000 28.82441 30.52481 DYNA EXTERN> -161.70421 -482.07006 0.00000 -269.26095 0.00000 DYNA PRESS> 0.00000 -375.39559 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 -411.13349 242.06312 -653.19661 293.16896 DYNA PROP> 21.54830 -409.43430 249.36007 1.69919 216.33053 DYNA INTERN> 84.53793 98.69453 0.00000 35.64396 32.50654 DYNA EXTERN> -151.69238 -482.40616 0.00000 -270.48104 0.00000 DYNA PRESS> 0.00000 -144.22035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.13349 242.06312 -653.19661 293.16896 DYNA PROP> 21.54830 -407.10697 249.36007 4.02652 216.33053 DYNA INTERN> 84.53793 98.69453 0.00000 35.64396 32.50654 DYNA EXTERN> -151.69238 -482.40616 0.00000 -270.48104 0.00000 DYNA PRESS> 0.00000 -144.22035 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 -411.49426 227.34064 -638.83490 275.33818 DYNA PROP> 21.04564 -409.43307 234.20452 2.06119 560.76550 DYNA INTERN> 87.04776 114.85006 0.00000 29.87481 36.84763 DYNA EXTERN> -146.49108 -492.12727 0.00000 -268.83681 0.00000 DYNA PRESS> 0.00000 -373.84367 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 -411.86707 255.33054 -667.19760 309.23747 DYNA PROP> 20.52730 -409.46571 261.76579 2.40136 227.33272 DYNA INTERN> 79.80472 98.43411 0.00000 31.40030 32.87864 DYNA EXTERN> -159.83693 -481.29771 0.00000 -268.58072 0.00000 DYNA PRESS> 0.00000 -151.55515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.86707 255.33054 -667.19760 309.23747 DYNA PROP> 20.52730 -411.15593 261.76579 0.71113 227.33272 DYNA INTERN> 79.80472 98.43411 0.00000 31.40030 32.87864 DYNA EXTERN> -159.83693 -481.29771 0.00000 -268.58072 0.00000 DYNA PRESS> 0.00000 -151.55515 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 -412.12805 253.94344 -666.07149 307.55753 DYNA PROP> 19.60959 -409.28308 260.04189 2.84498 166.35518 DYNA INTERN> 68.79099 110.56671 0.00000 33.65493 37.36442 DYNA EXTERN> -156.85244 -490.43999 0.00000 -269.15612 0.00000 DYNA PRESS> 0.00000 -110.90346 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 -411.17908 237.82213 -649.00121 288.03258 DYNA PROP> 21.57393 -409.48352 244.89128 1.69556 128.62174 DYNA INTERN> 85.52046 104.93981 0.00000 38.27701 29.69409 DYNA EXTERN> -157.52084 -479.31977 0.00000 -270.59198 0.00000 DYNA PRESS> 0.00000 -85.74783 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> 781800 1563.60000 -411.17908 237.82213 -649.00121 288.03258 DYNA PROP> 21.57393 -409.12962 244.89128 2.04946 128.62174 DYNA INTERN> 85.52046 104.93981 0.00000 38.27701 29.69409 DYNA EXTERN> -157.52084 -479.31977 0.00000 -270.59198 0.00000 DYNA PRESS> 0.00000 -85.74783 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 -411.34310 243.87213 -655.21523 295.35989 DYNA PROP> 21.20275 -409.39538 250.82269 1.94773 39.36107 DYNA INTERN> 82.65241 114.05681 0.00000 32.67654 33.30782 DYNA EXTERN> -154.44881 -494.92726 0.00000 -268.53274 0.00000 DYNA PRESS> 0.00000 -26.24071 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 -411.80942 247.57046 -659.37988 299.83904 DYNA PROP> 20.58259 -409.42681 254.20001 2.38261 -388.22990 DYNA INTERN> 73.45618 104.79127 0.00000 32.90958 31.12206 DYNA EXTERN> -155.03802 -474.33409 0.00000 -272.28685 0.00000 DYNA PRESS> 0.00000 258.81993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.65679 242.91796 -654.57475 294.20428 AVER PROP> 20.85494 -409.38941 249.71622 2.26738 231.37302 AVER INTERN> 79.49201 106.85184 0.00000 34.21302 35.12513 AVER EXTERN> -154.72408 -486.99237 0.00000 -268.54030 0.00000 AVER PRESS> 0.00000 -154.24868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1564.00000 0.32714 8.93094 9.11313 10.81650 FLUC PROP> 0.57948 0.08115 8.75776 0.35263 249.33570 FLUC INTERN> 5.88106 6.06584 0.00000 3.80291 3.90610 FLUC EXTERN> 6.70702 7.81344 0.00000 1.70012 0.00000 FLUC PRESS> 0.00000 166.22380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.52613302E-04 -1.52613302E-04 E AT STEP 0 : -409.31303 -409.31303 CORR. COEFFICIENT : -0.54291272 -0.54291272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.80942 247.57046 -659.37988 299.83904 DYNA PROP> 20.58259 -408.68846 254.20001 3.12096 -388.22990 DYNA INTERN> 73.45618 104.79127 0.00000 32.90958 31.12206 DYNA EXTERN> -155.03802 -474.33409 0.00000 -272.28685 0.00000 DYNA PRESS> 0.00000 258.81993 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 -412.04359 244.56516 -656.60876 296.19925 DYNA PROP> 19.89232 -409.35172 250.74878 2.69187 363.51246 DYNA INTERN> 79.25446 98.53802 0.00000 29.75312 33.31560 DYNA EXTERN> -148.25669 -475.91897 0.00000 -273.29429 0.00000 DYNA PRESS> 0.00000 -242.34164 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 -411.91722 242.27241 -654.18964 293.42244 DYNA PROP> 20.82296 -409.40862 248.74507 2.50860 386.51074 DYNA INTERN> 80.91374 100.34955 0.00000 43.76609 35.18320 DYNA EXTERN> -164.31429 -478.40667 0.00000 -271.68125 0.00000 DYNA PRESS> 0.00000 -257.67382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.91722 242.27241 -654.18964 293.42244 DYNA PROP> 20.82296 -405.58729 248.74507 6.32993 386.51074 DYNA INTERN> 80.91374 100.34955 0.00000 43.76609 35.18320 DYNA EXTERN> -164.31429 -478.40667 0.00000 -271.68125 0.00000 DYNA PRESS> 0.00000 -257.67382 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 -411.74047 237.60943 -649.34990 287.77498 DYNA PROP> 21.01270 -409.31655 244.21939 2.42392 458.25051 DYNA INTERN> 77.52989 111.88612 0.00000 23.56115 41.74232 DYNA EXTERN> -149.35072 -482.74051 0.00000 -271.97815 0.00000 DYNA PRESS> 0.00000 -305.50034 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 -411.19247 232.48318 -643.67565 281.56644 DYNA PROP> 20.70117 -409.03509 239.21591 2.15738 8.16632 DYNA INTERN> 74.19163 110.94252 0.00000 33.19938 45.90454 DYNA EXTERN> -147.57666 -493.82777 0.00000 -266.50929 0.00000 DYNA PRESS> 0.00000 -5.44421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.19247 232.48318 -643.67565 281.56644 DYNA PROP> 20.70117 -407.19570 239.21591 3.99677 8.16632 DYNA INTERN> 74.19163 110.94252 0.00000 33.19938 45.90454 DYNA EXTERN> -147.57666 -493.82777 0.00000 -266.50929 0.00000 DYNA PRESS> 0.00000 -5.44421 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 -411.71682 238.93176 -650.64859 289.37649 DYNA PROP> 20.30595 -409.23767 245.37839 2.47916 -163.63248 DYNA INTERN> 72.70036 101.32333 0.00000 35.42010 33.85674 DYNA EXTERN> -140.16950 -486.30623 0.00000 -267.47338 0.00000 DYNA PRESS> 0.00000 109.08832 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 -411.62946 234.81853 -646.44799 284.39485 DYNA PROP> 20.60458 -409.24126 241.32794 2.38820 -1.66492 DYNA INTERN> 77.20057 107.09435 0.00000 35.56228 30.72490 DYNA EXTERN> -135.20354 -495.77705 0.00000 -266.04950 0.00000 DYNA PRESS> 0.00000 1.10995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.62946 234.81853 -646.44799 284.39485 DYNA PROP> 20.60458 -408.17130 241.32794 3.45816 -1.66492 DYNA INTERN> 77.20057 107.09435 0.00000 35.56228 30.72490 DYNA EXTERN> -135.20354 -495.77705 0.00000 -266.04950 0.00000 DYNA PRESS> 0.00000 1.10995 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 -411.62629 237.81590 -649.44219 288.02504 DYNA PROP> 20.96951 -409.40662 244.48704 2.21967 406.66937 DYNA INTERN> 91.38801 91.76873 0.00000 33.32208 38.29224 DYNA EXTERN> -137.90645 -495.75246 0.00000 -270.55435 0.00000 DYNA PRESS> 0.00000 -271.11291 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 -411.44995 251.98132 -663.43127 305.18115 DYNA PROP> 20.62904 -409.35403 258.62450 2.09592 -330.94265 DYNA INTERN> 75.03475 106.16271 0.00000 34.84278 35.82839 DYNA EXTERN> -153.60284 -493.20874 0.00000 -268.48832 0.00000 DYNA PRESS> 0.00000 220.62843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03674 OLD TEMPERATURE - 305.1811 NEW TEMPERATURE - 328.0204 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6836130 VELOCITY : 7.04274100E-14 2.57034366E-15 -1.17190648E-03 ANGULAR MOMENTUM : 241.90440 -219.07138 2.53601287E-10 KINETIC ENERGY : 2.41517565E-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> 782800 1565.60000 -392.71999 270.71127 -663.43127 327.86549 DYNA PROP> 20.62904 -390.50126 277.36043 2.21874 -328.62350 DYNA INTERN> 75.03475 106.16271 0.00000 34.84278 35.82839 DYNA EXTERN> -153.60284 -493.20874 0.00000 -268.48832 0.00000 DYNA PRESS> 0.00000 219.08233 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 -392.36529 238.47777 -630.84305 288.82665 DYNA PROP> 21.40500 -390.40987 245.71585 1.95542 188.67933 DYNA INTERN> 81.33349 106.22723 0.00000 38.12498 37.20695 DYNA EXTERN> -145.92880 -476.97906 0.00000 -270.82783 0.00000 DYNA PRESS> 0.00000 -125.78622 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 -392.97889 249.49225 -642.47115 302.16658 DYNA PROP> 20.84873 -390.28450 256.16761 2.69440 635.48888 DYNA INTERN> 84.91045 108.86088 0.00000 37.34522 28.00694 DYNA EXTERN> -148.87349 -485.87573 0.00000 -266.84541 0.00000 DYNA PRESS> 0.00000 -423.65926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.78470 241.91551 -649.70022 292.99019 AVER PROP> 20.79353 -405.55155 248.61266 2.23315 254.55704 AVER INTERN> 78.97198 105.48481 0.00000 35.55417 36.51801 AVER EXTERN> -152.30279 -483.53370 0.00000 -270.39269 0.00000 AVER PRESS> 0.00000 -169.70469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1566.00000 7.57218 8.86568 9.05305 10.73745 FLUC PROP> 0.62360 7.59132 8.69611 0.37182 268.11208 FLUC INTERN> 6.08052 6.36040 0.00000 4.47068 4.47828 FLUC EXTERN> 7.40311 6.75501 0.00000 2.26413 0.00000 FLUC PRESS> 0.00000 178.74139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83020527E-02 1.83020527E-02 E AT STEP 0 : -414.71173 -414.71173 CORR. COEFFICIENT : 0.69597141 0.69597141 VELOCITIES HAVE BEEN SCALED - 0.99276 OLD TEMPERATURE - 302.1666 NEW TEMPERATURE - 297.8083 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6907559 VELOCITY : 1.13345375E-14 2.12324503E-15 -1.92562743E-03 ANGULAR MOMENTUM : 24.171253 21.638815 1.04916956E-10 KINETIC ENERGY : 6.52089691E-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> 783000 1566.00000 -396.58523 245.88592 -642.47115 297.79885 DYNA PROP> 20.84873 -394.35701 252.56026 2.22822 635.05104 DYNA INTERN> 84.91045 108.86088 0.00000 37.34522 28.00694 DYNA EXTERN> -148.87349 -485.87573 0.00000 -266.84541 0.00000 DYNA PRESS> 0.00000 -423.36736 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 -397.08350 258.69261 -655.77611 313.30937 DYNA PROP> 19.72717 -393.88522 264.90204 3.19827 452.42950 DYNA INTERN> 73.53799 103.20563 0.00000 34.38560 35.70865 DYNA EXTERN> -162.19657 -470.11092 0.00000 -270.30647 0.00000 DYNA PRESS> 0.00000 -301.61967 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 -395.63054 239.37020 -635.00074 289.90749 DYNA PROP> 21.70811 -393.94160 247.08184 1.68894 237.87242 DYNA INTERN> 80.72175 114.34262 0.00000 24.58581 41.31764 DYNA EXTERN> -148.45682 -479.26625 0.00000 -268.24548 0.00000 DYNA PRESS> 0.00000 -158.58161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.63054 239.37020 -635.00074 289.90749 DYNA PROP> 21.70811 -393.92704 247.08184 1.70350 237.87242 DYNA INTERN> 80.72175 114.34262 0.00000 24.58581 41.31764 DYNA EXTERN> -148.45682 -479.26625 0.00000 -268.24548 0.00000 DYNA PRESS> 0.00000 -158.58161 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 -396.12087 254.91922 -651.04009 308.73932 DYNA PROP> 21.49963 -393.69708 261.93941 2.42379 -326.42270 DYNA INTERN> 75.58946 102.93393 0.00000 25.37097 31.72856 DYNA EXTERN> -137.31179 -482.04302 0.00000 -267.30820 0.00000 DYNA PRESS> 0.00000 217.61513 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 -396.02288 244.80621 -640.82909 296.49119 DYNA PROP> 21.46914 -393.70025 251.82590 2.32263 457.87415 DYNA INTERN> 90.28859 98.20465 0.00000 43.15218 27.35012 DYNA EXTERN> -156.93106 -473.72123 0.00000 -269.17234 0.00000 DYNA PRESS> 0.00000 -305.24943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98749 OLD TEMPERATURE - 296.4912 NEW TEMPERATURE - 289.1183 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.7188786 VELOCITY : -1.68443558E-14 -4.76694771E-15 -3.05758360E-03 ANGULAR MOMENTUM : 44.555493 1.1518909 -1.18597202E-10 KINETIC ENERGY : 1.64406691E-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> 783400 1566.80000 -402.13005 238.69904 -640.82909 289.09464 DYNA PROP> 21.46914 -399.79150 245.71709 2.33855 457.08114 DYNA INTERN> 90.28859 98.20465 0.00000 43.15218 27.35012 DYNA EXTERN> -156.93106 -473.72123 0.00000 -269.17234 0.00000 DYNA PRESS> 0.00000 -304.72076 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 -401.47352 243.45682 -644.93034 294.85691 DYNA PROP> 21.93440 -399.96162 251.15860 1.51189 190.88289 DYNA INTERN> 76.02384 116.91388 0.00000 38.71583 33.45759 DYNA EXTERN> -162.79299 -482.50294 0.00000 -264.74555 0.00000 DYNA PRESS> 0.00000 -127.25526 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 -402.22261 233.85607 -636.07868 283.22919 DYNA PROP> 21.07082 -399.85535 240.82789 2.36727 33.49211 DYNA INTERN> 76.47051 115.85698 0.00000 42.64701 35.18476 DYNA EXTERN> -163.87060 -475.86990 0.00000 -266.49744 0.00000 DYNA PRESS> 0.00000 -22.32807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.22261 233.85607 -636.07868 283.22919 DYNA PROP> 21.07082 -397.61797 240.82789 4.60465 33.49211 DYNA INTERN> 76.47051 115.85698 0.00000 42.64701 35.18476 DYNA EXTERN> -163.87060 -475.86990 0.00000 -266.49744 0.00000 DYNA PRESS> 0.00000 -22.32807 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 -402.01999 240.51707 -642.53706 291.29650 DYNA PROP> 20.99220 -399.97493 247.52007 2.04506 616.41400 DYNA INTERN> 91.98555 109.19988 0.00000 39.62401 34.81966 DYNA EXTERN> -159.51311 -490.25479 0.00000 -268.39825 0.00000 DYNA PRESS> 0.00000 -410.94267 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 -401.78238 254.88315 -656.66553 308.69563 DYNA PROP> 21.11023 -399.87185 262.13258 1.91054 -93.46702 DYNA INTERN> 80.78248 94.18438 0.00000 34.80560 34.57240 DYNA EXTERN> -141.75737 -501.19606 0.00000 -258.05696 0.00000 DYNA PRESS> 0.00000 62.31135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.78238 254.88315 -656.66553 308.69563 DYNA PROP> 21.11023 -399.40990 262.13258 2.37249 -93.46702 DYNA INTERN> 80.78248 94.18438 0.00000 34.80560 34.57240 DYNA EXTERN> -141.75737 -501.19606 0.00000 -258.05696 0.00000 DYNA PRESS> 0.00000 62.31135 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 -402.26327 248.26977 -650.53304 300.68600 DYNA PROP> 21.34125 -399.87472 255.13007 2.38855 120.57799 DYNA INTERN> 79.27269 112.02499 0.00000 29.61505 37.49015 DYNA EXTERN> -159.46050 -487.48059 0.00000 -261.99483 0.00000 DYNA PRESS> 0.00000 -80.38533 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 -402.56910 253.93283 -656.50193 307.54467 DYNA PROP> 20.68271 -400.00599 260.60020 2.56312 -216.00076 DYNA INTERN> 72.25700 109.87242 0.00000 30.32125 36.96649 DYNA EXTERN> -156.79805 -482.09729 0.00000 -267.02375 0.00000 DYNA PRESS> 0.00000 144.00051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.79122 246.87323 -646.66445 298.99461 AVER PROP> 21.07069 -397.47478 253.82641 2.31644 233.77649 AVER INTERN> 80.47953 108.12189 0.00000 34.19121 35.82623 AVER EXTERN> -155.03780 -484.14941 0.00000 -266.09609 0.00000 AVER PRESS> 0.00000 -155.85099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1568.00000 2.97402 9.12746 9.41417 11.05451 FLUC PROP> 0.65584 2.96172 8.87602 0.44419 266.41241 FLUC INTERN> 6.53513 7.04624 0.00000 4.48124 4.24276 FLUC EXTERN> 7.95943 10.02572 0.00000 3.62572 0.00000 FLUC PRESS> 0.00000 177.60827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.62792163E-03 -8.62792163E-03 E AT STEP 0 : -393.15650 -393.15650 CORR. COEFFICIENT : -0.84095354 -0.84095354 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.56910 253.93283 -656.50193 307.54467 DYNA PROP> 20.68271 -400.73139 260.60020 1.83771 -216.00076 DYNA INTERN> 72.25700 109.87242 0.00000 30.32125 36.96649 DYNA EXTERN> -156.79805 -482.09729 0.00000 -267.02375 0.00000 DYNA PRESS> 0.00000 144.00051 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 -402.67485 243.76998 -646.44482 295.23618 DYNA PROP> 20.79942 -400.12590 250.51765 2.54895 376.92814 DYNA INTERN> 71.97007 108.20923 0.00000 44.93611 40.93401 DYNA EXTERN> -167.30330 -474.27173 0.00000 -270.91921 0.00000 DYNA PRESS> 0.00000 -251.28543 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 -402.07692 238.18631 -640.26323 288.47366 DYNA PROP> 21.60301 -400.01502 245.28000 2.06190 -24.33811 DYNA INTERN> 88.54710 95.50137 0.00000 44.26545 32.23549 DYNA EXTERN> -141.69943 -490.70187 0.00000 -268.41134 0.00000 DYNA PRESS> 0.00000 16.22541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07692 238.18631 -640.26323 288.47366 DYNA PROP> 21.60301 -397.80640 245.28000 4.27052 -24.33811 DYNA INTERN> 88.54710 95.50137 0.00000 44.26545 32.23549 DYNA EXTERN> -141.69943 -490.70187 0.00000 -268.41134 0.00000 DYNA PRESS> 0.00000 16.22541 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 -402.23099 246.46770 -648.69869 298.50346 DYNA PROP> 21.12241 -400.15680 253.48494 2.07419 753.35798 DYNA INTERN> 81.53285 101.47902 0.00000 37.99667 38.54651 DYNA EXTERN> -164.68089 -470.77129 0.00000 -272.80157 0.00000 DYNA PRESS> 0.00000 -502.23865 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 -402.42659 255.91365 -658.34025 309.94370 DYNA PROP> 20.64457 -399.99472 262.66830 2.43187 381.36395 DYNA INTERN> 79.62679 94.00738 0.00000 36.32992 33.81368 DYNA EXTERN> -142.77336 -489.21945 0.00000 -270.12520 0.00000 DYNA PRESS> 0.00000 -254.24263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.42659 255.91365 -658.34025 309.94370 DYNA PROP> 20.64457 -398.79234 262.66830 3.63425 381.36395 DYNA INTERN> 79.62679 94.00738 0.00000 36.32992 33.81368 DYNA EXTERN> -142.77336 -489.21945 0.00000 -270.12520 0.00000 DYNA PRESS> 0.00000 -254.24263 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 -402.34206 244.17878 -646.52083 295.73129 DYNA PROP> 20.51183 -400.01238 250.88790 2.32968 373.21467 DYNA INTERN> 76.42106 106.90902 0.00000 37.89665 36.60005 DYNA EXTERN> -157.66875 -476.21050 0.00000 -270.46835 0.00000 DYNA PRESS> 0.00000 -248.80978 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 -402.13201 242.86857 -645.00059 294.14447 DYNA PROP> 20.87854 -399.95524 249.61733 2.17677 -196.34010 DYNA INTERN> 79.09936 113.08454 0.00000 37.67513 34.31127 DYNA EXTERN> -154.19088 -487.89553 0.00000 -267.08448 0.00000 DYNA PRESS> 0.00000 130.89340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.13201 242.86857 -645.00059 294.14447 DYNA PROP> 20.87854 -399.51949 249.61733 2.61252 -196.34010 DYNA INTERN> 79.09936 113.08454 0.00000 37.67513 34.31127 DYNA EXTERN> -154.19088 -487.89553 0.00000 -267.08448 0.00000 DYNA PRESS> 0.00000 130.89340 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 -401.97075 237.34751 -639.31825 287.45776 DYNA PROP> 21.12801 -399.78302 244.30363 2.18773 445.51830 DYNA INTERN> 83.84034 99.68545 0.00000 32.78804 42.37519 DYNA EXTERN> -134.40942 -497.92522 0.00000 -265.67264 0.00000 DYNA PRESS> 0.00000 -297.01220 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 -402.45769 249.61972 -652.07741 302.32095 DYNA PROP> 20.99390 -399.79551 256.29543 2.66218 343.59712 DYNA INTERN> 82.09190 94.49165 0.00000 39.41307 43.92240 DYNA EXTERN> -154.50770 -492.29851 0.00000 -265.19021 0.00000 DYNA PRESS> 0.00000 -229.06475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.45769 249.61972 -652.07741 302.32095 DYNA PROP> 20.99390 -399.23517 256.29543 3.22252 343.59712 DYNA INTERN> 82.09190 94.49165 0.00000 39.41307 43.92240 DYNA EXTERN> -154.50770 -492.29851 0.00000 -265.19021 0.00000 DYNA PRESS> 0.00000 -229.06475 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 -403.31278 260.71163 -664.02440 315.75465 DYNA PROP> 20.20463 -400.00266 266.99941 3.31012 303.55752 DYNA INTERN> 75.35905 100.99554 0.00000 35.37053 40.68338 DYNA EXTERN> -160.95616 -488.80568 0.00000 -266.67107 0.00000 DYNA PRESS> 0.00000 -202.37168 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 -402.84404 256.03471 -658.87875 310.09032 DYNA PROP> 20.58708 -400.05649 262.56734 2.78755 198.69641 DYNA INTERN> 82.36638 98.53484 0.00000 32.89758 33.95168 DYNA EXTERN> -151.19195 -485.35825 0.00000 -270.07902 0.00000 DYNA PRESS> 0.00000 -132.46427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.30033 244.47324 -646.77356 296.08792 AVER PROP> 21.12349 -399.99501 251.39011 2.30532 250.19023 AVER INTERN> 81.51307 104.34959 0.00000 38.94519 36.61487 AVER EXTERN> -154.96342 -484.24195 0.00000 -268.99092 0.00000 AVER PRESS> 0.00000 -166.79349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1570.00000 0.37435 8.28661 8.51973 10.03612 FLUC PROP> 0.58054 0.10785 8.07811 0.39021 296.81246 FLUC INTERN> 5.82730 7.16045 0.00000 4.46650 4.13296 FLUC EXTERN> 7.41756 8.00268 0.00000 2.48322 0.00000 FLUC PRESS> 0.00000 197.87497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62675761E-04 1.62675761E-04 E AT STEP 0 : -400.07643 -400.07643 CORR. COEFFICIENT : 0.43542563 0.43542563 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.84404 256.03471 -658.87875 310.09032 DYNA PROP> 20.58708 -402.37056 262.56734 0.47347 198.69641 DYNA INTERN> 82.36638 98.53484 0.00000 32.89758 33.95168 DYNA EXTERN> -151.19195 -485.35825 0.00000 -270.07902 0.00000 DYNA PRESS> 0.00000 -132.46427 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 -402.14291 254.24191 -656.38482 307.91901 DYNA PROP> 21.81165 -400.11173 261.39387 2.03119 379.83670 DYNA INTERN> 84.38541 110.54398 0.00000 26.45387 34.12955 DYNA EXTERN> -157.34378 -483.98729 0.00000 -270.56657 0.00000 DYNA PRESS> 0.00000 -253.22447 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 -402.40484 254.97957 -657.38441 308.81241 DYNA PROP> 21.52619 -400.02202 261.69837 2.38282 70.00369 DYNA INTERN> 83.11505 98.54327 0.00000 35.92580 30.19713 DYNA EXTERN> -154.42579 -481.08175 0.00000 -269.65812 0.00000 DYNA PRESS> 0.00000 -46.66913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40484 254.97957 -657.38441 308.81241 DYNA PROP> 21.52619 -399.58022 261.69837 2.82462 70.00369 DYNA INTERN> 83.11505 98.54327 0.00000 35.92580 30.19713 DYNA EXTERN> -154.42579 -481.08175 0.00000 -269.65812 0.00000 DYNA PRESS> 0.00000 -46.66913 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 -402.00955 226.95118 -628.96073 274.86649 DYNA PROP> 21.89158 -400.19004 234.08790 1.81951 33.21098 DYNA INTERN> 84.84069 100.26224 0.00000 36.76231 39.42366 DYNA EXTERN> -162.17710 -452.67329 0.00000 -275.39925 0.00000 DYNA PRESS> 0.00000 -22.14065 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 -401.65376 237.90349 -639.55725 288.13112 DYNA PROP> 21.68140 -400.17455 245.50765 1.47922 157.67914 DYNA INTERN> 76.99154 105.99389 0.00000 38.84929 38.02970 DYNA EXTERN> -151.12190 -478.06456 0.00000 -270.23522 0.00000 DYNA PRESS> 0.00000 -105.11943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.65376 237.90349 -639.55725 288.13112 DYNA PROP> 21.68140 -398.61346 245.50765 3.04030 157.67914 DYNA INTERN> 76.99154 105.99389 0.00000 38.84929 38.02970 DYNA EXTERN> -151.12190 -478.06456 0.00000 -270.23522 0.00000 DYNA PRESS> 0.00000 -105.11943 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 -402.73139 252.59853 -655.32992 305.92867 DYNA PROP> 20.16288 -400.01012 259.15316 2.72127 420.99317 DYNA INTERN> 76.32683 95.07910 0.00000 41.80715 40.11361 DYNA EXTERN> -166.48169 -467.84127 0.00000 -274.33363 0.00000 DYNA PRESS> 0.00000 -280.66211 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 -401.67975 237.60663 -639.28639 287.77159 DYNA PROP> 22.11307 -400.08655 245.05009 1.59320 250.96605 DYNA INTERN> 90.99144 106.71786 0.00000 37.23921 32.32339 DYNA EXTERN> -160.43341 -478.11648 0.00000 -268.00840 0.00000 DYNA PRESS> 0.00000 -167.31070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67975 237.60663 -639.28639 287.77159 DYNA PROP> 22.11307 -400.26017 245.05009 1.41958 250.96605 DYNA INTERN> 90.99144 106.71786 0.00000 37.23921 32.32339 DYNA EXTERN> -160.43341 -478.11648 0.00000 -268.00840 0.00000 DYNA PRESS> 0.00000 -167.31070 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 -402.70006 256.35133 -659.05139 310.47378 DYNA PROP> 20.85158 -399.88825 262.95565 2.81181 11.19194 DYNA INTERN> 76.88217 100.51884 0.00000 34.87899 30.94455 DYNA EXTERN> -156.08448 -482.95027 0.00000 -263.24119 0.00000 DYNA PRESS> 0.00000 -7.46129 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 -401.83914 238.91232 -640.75146 289.35294 DYNA PROP> 21.77716 -400.00776 246.31794 1.83139 345.77907 DYNA INTERN> 87.31072 114.28436 0.00000 37.33863 33.90494 DYNA EXTERN> -154.45282 -496.18191 0.00000 -262.95539 0.00000 DYNA PRESS> 0.00000 -230.51938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.83914 238.91232 -640.75146 289.35294 DYNA PROP> 21.77716 -399.47106 246.31794 2.36808 345.77907 DYNA INTERN> 87.31072 114.28436 0.00000 37.33863 33.90494 DYNA EXTERN> -154.45282 -496.18191 0.00000 -262.95539 0.00000 DYNA PRESS> 0.00000 -230.51938 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 -402.27830 252.29833 -654.57663 305.56509 DYNA PROP> 21.53625 -399.77858 259.25386 2.49972 404.24517 DYNA INTERN> 88.21334 105.58280 0.00000 31.45813 38.40421 DYNA EXTERN> -167.67203 -485.89369 0.00000 -264.66937 0.00000 DYNA PRESS> 0.00000 -269.49678 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 -402.47443 239.70962 -642.18405 290.31857 DYNA PROP> 21.18847 -399.90394 246.37446 2.57049 -53.95497 DYNA INTERN> 96.65452 99.67710 0.00000 44.17109 26.61256 DYNA EXTERN> -150.39338 -492.46824 0.00000 -266.43769 0.00000 DYNA PRESS> 0.00000 35.96998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.30451 245.58433 -647.88883 297.43359 AVER PROP> 21.11817 -400.00281 252.48780 2.30170 263.67757 AVER INTERN> 81.66538 105.53627 0.00000 35.52893 36.18069 AVER EXTERN> -156.35643 -481.76886 0.00000 -268.67482 0.00000 AVER PRESS> 0.00000 -175.78505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1572.00000 0.39413 9.17483 9.39588 11.11187 FLUC PROP> 0.64974 0.10449 8.98653 0.42285 276.88855 FLUC INTERN> 6.47654 7.18650 0.00000 3.84996 3.95071 FLUC EXTERN> 6.29715 9.55801 0.00000 4.18031 0.00000 FLUC PRESS> 0.00000 184.59237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31200042E-04 2.31200042E-04 E AT STEP 0 : -400.11852 -400.11852 CORR. COEFFICIENT : 0.63874470 0.63874470 VELOCITIES HAVE BEEN SCALED - 0.99320 OLD TEMPERATURE - 290.3186 NEW TEMPERATURE - 286.3856 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.3013977 VELOCITY : 4.35267756E-15 -1.53214932E-14 -1.67665376E-02 ANGULAR MOMENTUM : 62.377068 112.58847 2.96933847E-10 KINETIC ENERGY : 0.49436713 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23182 235.95223 -642.18405 285.76791 DYNA PROP> 21.18847 -404.01087 242.61628 2.22095 -54.35824 DYNA INTERN> 96.65452 99.67710 0.00000 44.17109 26.61256 DYNA EXTERN> -150.39338 -492.46824 0.00000 -266.43769 0.00000 DYNA PRESS> 0.00000 36.23883 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 -406.23606 239.14630 -645.38236 289.63632 DYNA PROP> 20.81199 -403.91341 245.95110 2.32265 -171.10480 DYNA INTERN> 77.24016 117.93725 0.00000 38.01820 30.71940 DYNA EXTERN> -152.61573 -483.17134 0.00000 -273.51031 0.00000 DYNA PRESS> 0.00000 114.06987 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 -405.95399 236.29054 -642.24453 286.17763 DYNA PROP> 21.15733 -403.91356 243.35566 2.04043 223.04755 DYNA INTERN> 73.84590 119.18443 0.00000 29.96724 41.27166 DYNA EXTERN> -146.82457 -488.10016 0.00000 -271.58902 0.00000 DYNA PRESS> 0.00000 -148.69837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95399 236.29054 -642.24453 286.17763 DYNA PROP> 21.15733 -402.91865 243.35566 3.03534 223.04755 DYNA INTERN> 73.84590 119.18443 0.00000 29.96724 41.27166 DYNA EXTERN> -146.82457 -488.10016 0.00000 -271.58902 0.00000 DYNA PRESS> 0.00000 -148.69837 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 -406.38095 247.02270 -653.40365 299.17563 DYNA PROP> 20.62307 -403.82690 253.68074 2.55405 214.47993 DYNA INTERN> 78.18218 104.44209 0.00000 27.76261 44.98601 DYNA EXTERN> -152.72280 -487.34401 0.00000 -268.70973 0.00000 DYNA PRESS> 0.00000 -142.98662 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 -406.32650 234.32120 -640.64770 283.79252 DYNA PROP> 21.20963 -403.77065 241.23740 2.55585 171.66368 DYNA INTERN> 85.84249 100.14197 0.00000 40.78784 32.62816 DYNA EXTERN> -161.53987 -467.23377 0.00000 -271.27453 0.00000 DYNA PRESS> 0.00000 -114.44245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.32650 234.32120 -640.64770 283.79252 DYNA PROP> 21.20963 -404.76671 241.23740 1.55979 171.66368 DYNA INTERN> 85.84249 100.14197 0.00000 40.78784 32.62816 DYNA EXTERN> -161.53987 -467.23377 0.00000 -271.27453 0.00000 DYNA PRESS> 0.00000 -114.44245 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 -405.82752 241.32124 -647.14876 292.27045 DYNA PROP> 21.74031 -403.67150 248.61188 2.15601 -103.25467 DYNA INTERN> 83.09105 107.69622 0.00000 35.16243 32.27383 DYNA EXTERN> -156.03515 -482.26724 0.00000 -267.06989 0.00000 DYNA PRESS> 0.00000 68.83644 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 -405.61727 252.63194 -658.24921 305.96913 DYNA PROP> 21.76707 -403.47833 259.96235 2.13894 416.74066 DYNA INTERN> 83.00700 100.60480 0.00000 29.89831 39.02940 DYNA EXTERN> -164.74878 -482.06783 0.00000 -263.97210 0.00000 DYNA PRESS> 0.00000 -277.82711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.61727 252.63194 -658.24921 305.96913 DYNA PROP> 21.76707 -403.10753 259.96235 2.50974 416.74066 DYNA INTERN> 83.00700 100.60480 0.00000 29.89831 39.02940 DYNA EXTERN> -164.74878 -482.06783 0.00000 -263.97210 0.00000 DYNA PRESS> 0.00000 -277.82711 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 -405.86471 253.56596 -659.43067 307.10035 DYNA PROP> 21.35453 -403.73360 260.76081 2.13111 655.51308 DYNA INTERN> 77.54381 109.89994 0.00000 29.39701 33.89324 DYNA EXTERN> -157.79781 -483.26365 0.00000 -269.10319 0.00000 DYNA PRESS> 0.00000 -437.00872 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 -406.49636 249.49831 -655.99467 302.17392 DYNA PROP> 21.22146 -403.75624 256.21270 2.74012 482.03168 DYNA INTERN> 80.00240 113.66761 0.00000 40.77195 32.95072 DYNA EXTERN> -160.37080 -494.71587 0.00000 -268.30067 0.00000 DYNA PRESS> 0.00000 -321.35446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.49636 249.49831 -655.99467 302.17392 DYNA PROP> 21.22146 -402.97261 256.21270 3.52375 482.03168 DYNA INTERN> 80.00240 113.66761 0.00000 40.77195 32.95072 DYNA EXTERN> -160.37080 -494.71587 0.00000 -268.30067 0.00000 DYNA PRESS> 0.00000 -321.35446 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 -406.30199 244.05048 -650.35247 295.57590 DYNA PROP> 21.39464 -403.93831 251.17133 2.36368 338.37724 DYNA INTERN> 81.70404 114.77792 0.00000 38.03815 30.38259 DYNA EXTERN> -160.64394 -485.35351 0.00000 -269.25772 0.00000 DYNA PRESS> 0.00000 -225.58483 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 -405.65970 250.87875 -656.53845 303.84579 DYNA PROP> 21.29329 -403.68639 258.20660 1.97332 180.44934 DYNA INTERN> 80.99108 105.42055 0.00000 36.94912 31.68823 DYNA EXTERN> -146.33349 -500.79825 0.00000 -264.45570 0.00000 DYNA PRESS> 0.00000 -120.29956 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.11673 243.99101 -650.10774 295.50388 AVER PROP> 21.23041 -403.78251 250.99693 2.33422 256.66950 AVER INTERN> 80.42485 107.28828 0.00000 36.44554 35.22658 AVER EXTERN> -155.90623 -484.57819 0.00000 -269.00857 0.00000 AVER PRESS> 0.00000 -171.11300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1574.00000 0.39620 8.28694 8.53344 10.03653 FLUC PROP> 0.63125 0.13531 8.05370 0.41188 232.39537 FLUC INTERN> 6.08969 7.57157 0.00000 4.47456 4.16488 FLUC EXTERN> 6.79477 8.66237 0.00000 2.61949 0.00000 FLUC PRESS> 0.00000 154.93024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.89019211E-04 1.89019211E-04 E AT STEP 0 : -403.87711 -403.87711 CORR. COEFFICIENT : 0.40327369 0.40327369 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.65970 250.87875 -656.53845 303.84579 DYNA PROP> 21.29329 -404.83476 258.20660 0.82495 180.44934 DYNA INTERN> 80.99108 105.42055 0.00000 36.94912 31.68823 DYNA EXTERN> -146.33349 -500.79825 0.00000 -264.45570 0.00000 DYNA PRESS> 0.00000 -120.29956 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 -406.15598 244.95020 -651.10618 296.66558 DYNA PROP> 20.64114 -403.57900 251.65831 2.57698 47.59105 DYNA INTERN> 82.38176 97.46344 0.00000 35.17402 36.05225 DYNA EXTERN> -153.21921 -486.33042 0.00000 -262.62802 0.00000 DYNA PRESS> 0.00000 -31.72737 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 -405.73663 241.21073 -646.94736 292.13661 DYNA PROP> 21.50952 -403.64574 248.34173 2.09089 -447.64386 DYNA INTERN> 80.19232 108.65682 0.00000 38.33083 31.36402 DYNA EXTERN> -150.69301 -491.10914 0.00000 -263.68919 0.00000 DYNA PRESS> 0.00000 298.42924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.73663 241.21073 -646.94736 292.13661 DYNA PROP> 21.50952 -405.10223 248.34173 0.63440 -447.64386 DYNA INTERN> 80.19232 108.65682 0.00000 38.33083 31.36402 DYNA EXTERN> -150.69301 -491.10914 0.00000 -263.68919 0.00000 DYNA PRESS> 0.00000 298.42924 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 -406.49199 246.77572 -653.26771 298.87651 DYNA PROP> 20.51305 -403.73543 253.13058 2.75656 255.94005 DYNA INTERN> 72.47550 115.18604 0.00000 33.32961 35.99217 DYNA EXTERN> -158.25014 -486.50543 0.00000 -265.49547 0.00000 DYNA PRESS> 0.00000 -170.62670 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 -405.90220 237.24892 -643.15112 287.33836 DYNA PROP> 21.39520 -403.92753 244.35571 1.97467 -42.29751 DYNA INTERN> 83.40350 102.18371 0.00000 40.71561 34.48990 DYNA EXTERN> -150.79118 -485.53821 0.00000 -267.61445 0.00000 DYNA PRESS> 0.00000 28.19834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90220 237.24892 -643.15112 287.33836 DYNA PROP> 21.39520 -404.40482 244.35571 1.49738 -42.29751 DYNA INTERN> 83.40350 102.18371 0.00000 40.71561 34.48990 DYNA EXTERN> -150.79118 -485.53821 0.00000 -267.61445 0.00000 DYNA PRESS> 0.00000 28.19834 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 -406.22004 244.31430 -650.53434 295.89542 DYNA PROP> 20.83832 -403.89060 251.24142 2.32945 381.09022 DYNA INTERN> 78.39009 109.49828 0.00000 30.54488 34.78853 DYNA EXTERN> -159.11763 -473.33710 0.00000 -271.30139 0.00000 DYNA PRESS> 0.00000 -254.06015 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 -405.71780 244.82666 -650.54446 296.51596 DYNA PROP> 21.66707 -403.99865 252.14548 1.71915 305.77662 DYNA INTERN> 78.08021 110.66753 0.00000 35.41626 32.02288 DYNA EXTERN> -162.68904 -471.14579 0.00000 -272.89651 0.00000 DYNA PRESS> 0.00000 -203.85108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.71780 244.82666 -650.54446 296.51596 DYNA PROP> 21.66707 -401.78000 252.14548 3.93780 305.77662 DYNA INTERN> 78.08021 110.66753 0.00000 35.41626 32.02288 DYNA EXTERN> -162.68904 -471.14579 0.00000 -272.89651 0.00000 DYNA PRESS> 0.00000 -203.85108 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 -406.24984 250.97411 -657.22395 303.96129 DYNA PROP> 21.04292 -403.91780 257.72076 2.33204 380.59688 DYNA INTERN> 84.00391 100.84643 0.00000 31.94194 26.99540 DYNA EXTERN> -164.77326 -462.19869 0.00000 -274.03968 0.00000 DYNA PRESS> 0.00000 -253.73125 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 -405.48734 239.24819 -644.73553 289.75973 DYNA PROP> 21.66496 -403.91103 246.49162 1.57631 236.91741 DYNA INTERN> 85.95578 108.72657 0.00000 35.18924 30.49429 DYNA EXTERN> -157.57919 -474.06457 0.00000 -273.45765 0.00000 DYNA PRESS> 0.00000 -157.94494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.48734 239.24819 -644.73553 289.75973 DYNA PROP> 21.66496 -404.96806 246.49162 0.51928 236.91741 DYNA INTERN> 85.95578 108.72657 0.00000 35.18924 30.49429 DYNA EXTERN> -157.57919 -474.06457 0.00000 -273.45765 0.00000 DYNA PRESS> 0.00000 -157.94494 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 -405.70380 239.79866 -645.50246 290.42641 DYNA PROP> 21.38438 -403.76574 246.73640 1.93806 198.50429 DYNA INTERN> 85.63054 106.73912 0.00000 32.22024 34.25457 DYNA EXTERN> -152.94907 -481.55093 0.00000 -269.84692 0.00000 DYNA PRESS> 0.00000 -132.33620 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 -406.17782 260.45315 -666.63096 315.44160 DYNA PROP> 20.07135 -403.86630 267.04030 2.31152 46.95243 DYNA INTERN> 69.84733 112.95861 0.00000 35.77655 24.36720 DYNA EXTERN> -153.91234 -488.48374 0.00000 -267.18457 0.00000 DYNA PRESS> 0.00000 -31.30162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.08392 244.06332 -650.14724 295.59146 AVER PROP> 20.94091 -403.80393 250.90176 2.27998 258.02933 AVER INTERN> 79.15769 109.19112 0.00000 34.87037 34.27083 AVER EXTERN> -158.04393 -480.48574 0.00000 -269.10758 0.00000 AVER PRESS> 0.00000 -172.01955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1576.00000 0.38174 7.98535 8.21951 9.67127 FLUC PROP> 0.63396 0.12686 7.78207 0.40395 242.87720 FLUC INTERN> 5.79625 6.95592 0.00000 4.03473 3.73833 FLUC EXTERN> 6.33803 9.96018 0.00000 3.92507 0.00000 FLUC PRESS> 0.00000 161.91813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.51831463E-04 -2.51831463E-04 E AT STEP 0 : -403.67789 -403.67789 CORR. COEFFICIENT : -0.57305801 -0.57305801 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17782 260.45315 -666.63096 315.44160 DYNA PROP> 20.07135 -405.34305 267.04030 0.83477 46.95243 DYNA INTERN> 69.84733 112.95861 0.00000 35.77655 24.36720 DYNA EXTERN> -153.91234 -488.48374 0.00000 -267.18457 0.00000 DYNA PRESS> 0.00000 -31.30162 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 -405.88251 236.10054 -641.98304 285.94752 DYNA PROP> 21.06387 -403.88038 242.97595 2.00213 -53.88703 DYNA INTERN> 71.58414 106.64433 0.00000 37.99511 38.58847 DYNA EXTERN> -147.79185 -478.81329 0.00000 -270.18995 0.00000 DYNA PRESS> 0.00000 35.92469 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 -405.94007 233.20986 -639.14993 282.44655 DYNA PROP> 21.37484 -403.75090 240.10517 2.18917 534.13906 DYNA INTERN> 79.99701 122.56387 0.00000 29.98455 38.89362 DYNA EXTERN> -157.40081 -483.57863 0.00000 -269.60953 0.00000 DYNA PRESS> 0.00000 -356.09271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.94007 233.20986 -639.14993 282.44655 DYNA PROP> 21.37484 -405.22306 240.10517 0.71701 534.13906 DYNA INTERN> 79.99701 122.56387 0.00000 29.98455 38.89362 DYNA EXTERN> -157.40081 -483.57863 0.00000 -269.60953 0.00000 DYNA PRESS> 0.00000 -356.09271 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 -404.75779 228.39564 -633.15343 276.61592 DYNA PROP> 22.33843 -403.67278 236.20533 1.08501 251.33924 DYNA INTERN> 92.87988 113.73809 0.00000 36.20898 36.07800 DYNA EXTERN> -156.76671 -486.29330 0.00000 -268.99838 0.00000 DYNA PRESS> 0.00000 -167.55949 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 -405.76840 236.04380 -641.81220 285.87880 DYNA PROP> 21.02866 -403.59102 242.88732 2.17738 448.98356 DYNA INTERN> 80.58945 107.29935 0.00000 33.57842 38.07144 DYNA EXTERN> -136.22319 -499.27160 0.00000 -265.85607 0.00000 DYNA PRESS> 0.00000 -299.32238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.76840 236.04380 -641.81220 285.87880 DYNA PROP> 21.02866 -401.18466 242.88732 4.58373 448.98356 DYNA INTERN> 80.58945 107.29935 0.00000 33.57842 38.07144 DYNA EXTERN> -136.22319 -499.27160 0.00000 -265.85607 0.00000 DYNA PRESS> 0.00000 -299.32238 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 -405.93504 246.35139 -652.28643 298.36260 DYNA PROP> 20.88784 -403.74260 253.13877 2.19244 155.77012 DYNA INTERN> 82.26229 110.93871 0.00000 37.72312 27.70621 DYNA EXTERN> -155.15205 -486.90983 0.00000 -268.85488 0.00000 DYNA PRESS> 0.00000 -103.84675 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 -405.98085 240.27511 -646.25596 291.00346 DYNA PROP> 20.70670 -403.77182 246.95713 2.20903 2.01880 DYNA INTERN> 76.52700 110.08297 0.00000 39.49211 39.32568 DYNA EXTERN> -154.48424 -488.08231 0.00000 -269.11716 0.00000 DYNA PRESS> 0.00000 -1.34587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98085 240.27511 -646.25596 291.00346 DYNA PROP> 20.70670 -403.07689 246.95713 2.90396 2.01880 DYNA INTERN> 76.52700 110.08297 0.00000 39.49211 39.32568 DYNA EXTERN> -154.48424 -488.08231 0.00000 -269.11716 0.00000 DYNA PRESS> 0.00000 -1.34587 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 -405.97468 228.74387 -634.71855 277.03767 DYNA PROP> 20.67289 -403.82805 235.64788 2.14663 145.18755 DYNA INTERN> 72.60746 120.90918 0.00000 43.34042 33.92072 DYNA EXTERN> -153.78265 -480.55172 0.00000 -271.16196 0.00000 DYNA PRESS> 0.00000 -96.79170 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 -406.29236 253.29019 -659.58255 306.76636 DYNA PROP> 20.30279 -403.85685 259.87651 2.43551 336.92035 DYNA INTERN> 79.12219 111.10877 0.00000 33.06815 35.98224 DYNA EXTERN> -163.04071 -483.13502 0.00000 -272.68816 0.00000 DYNA PRESS> 0.00000 -224.61357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29236 253.29019 -659.58255 306.76636 DYNA PROP> 20.30279 -404.64544 259.87651 1.64692 336.92035 DYNA INTERN> 79.12219 111.10877 0.00000 33.06815 35.98224 DYNA EXTERN> -163.04071 -483.13502 0.00000 -272.68816 0.00000 DYNA PRESS> 0.00000 -224.61357 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 -405.97487 229.79247 -635.76733 278.30765 DYNA PROP> 20.93608 -403.87143 236.80513 2.10344 697.80136 DYNA INTERN> 86.02674 107.98600 0.00000 35.58732 33.91147 DYNA EXTERN> -147.11246 -477.66644 0.00000 -274.49996 0.00000 DYNA PRESS> 0.00000 -465.20090 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 -405.90175 233.95905 -639.86081 283.35391 DYNA PROP> 21.37638 -403.85130 241.03298 2.05045 447.03302 DYNA INTERN> 92.02787 108.54441 0.00000 34.88236 29.91422 DYNA EXTERN> -163.00446 -469.35693 0.00000 -272.86827 0.00000 DYNA PRESS> 0.00000 -298.02202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.02987 242.95542 -648.98529 294.24965 AVER PROP> 20.86856 -403.78040 249.70226 2.24946 253.89155 AVER INTERN> 79.51905 108.76103 0.00000 36.48039 34.40137 AVER EXTERN> -156.93973 -480.87167 0.00000 -270.33572 0.00000 AVER PRESS> 0.00000 -169.26104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1578.00000 0.34356 8.51386 8.70686 10.31136 FLUC PROP> 0.56894 0.11431 8.33010 0.35097 246.61519 FLUC INTERN> 6.30046 6.44888 0.00000 4.62914 3.99356 FLUC EXTERN> 7.67411 7.09736 0.00000 2.62935 0.00000 FLUC PRESS> 0.00000 164.41013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57765254E-04 -1.57765254E-04 E AT STEP 0 : -403.70144 -403.70144 CORR. COEFFICIENT : -0.39841682 -0.39841682 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90175 233.95905 -639.86081 283.35391 DYNA PROP> 21.37638 -402.59568 241.03298 3.30608 447.03302 DYNA INTERN> 92.02787 108.54441 0.00000 34.88236 29.91422 DYNA EXTERN> -163.00446 -469.35693 0.00000 -272.86827 0.00000 DYNA PRESS> 0.00000 -298.02202 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 -405.94813 245.77175 -651.71988 297.66058 DYNA PROP> 20.78136 -403.73398 252.50655 2.21415 157.89777 DYNA INTERN> 82.93149 101.43829 0.00000 36.28084 32.84370 DYNA EXTERN> -153.29194 -482.03330 0.00000 -269.88897 0.00000 DYNA PRESS> 0.00000 -105.26518 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 -404.86751 225.56623 -630.43374 273.18915 DYNA PROP> 22.59725 -403.71006 233.34353 1.15745 273.40598 DYNA INTERN> 88.66521 108.24506 0.00000 40.35791 39.22625 DYNA EXTERN> -152.22859 -486.02083 0.00000 -268.67875 0.00000 DYNA PRESS> 0.00000 -182.27066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.86751 225.56623 -630.43374 273.18915 DYNA PROP> 22.59725 -402.98088 233.34353 1.88662 273.40598 DYNA INTERN> 88.66521 108.24506 0.00000 40.35791 39.22625 DYNA EXTERN> -152.22859 -486.02083 0.00000 -268.67875 0.00000 DYNA PRESS> 0.00000 -182.27066 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 -405.68223 239.58303 -645.26526 290.16526 DYNA PROP> 21.10276 -403.55308 246.48480 2.12915 492.63446 DYNA INTERN> 81.96335 108.41889 0.00000 40.67186 36.32719 DYNA EXTERN> -161.88367 -481.27859 0.00000 -269.48430 0.00000 DYNA PRESS> 0.00000 -328.42297 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 -406.38531 250.02939 -656.41469 302.81711 DYNA PROP> 19.70407 -403.56944 256.20214 2.81586 552.08492 DYNA INTERN> 81.97700 103.70118 0.00000 36.89076 28.95894 DYNA EXTERN> -164.40077 -476.14737 0.00000 -267.39442 0.00000 DYNA PRESS> 0.00000 -368.05662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.38531 250.02939 -656.41469 302.81711 DYNA PROP> 19.70407 -406.27195 256.20214 0.11335 552.08492 DYNA INTERN> 81.97700 103.70118 0.00000 36.89076 28.95894 DYNA EXTERN> -164.40077 -476.14737 0.00000 -267.39442 0.00000 DYNA PRESS> 0.00000 -368.05662 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 -405.69326 246.07761 -651.77087 298.03101 DYNA PROP> 20.95459 -403.61200 252.81547 2.08126 260.05858 DYNA INTERN> 82.40587 103.35148 0.00000 36.16633 35.67543 DYNA EXTERN> -166.81105 -476.20976 0.00000 -266.34916 0.00000 DYNA PRESS> 0.00000 -173.37239 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 -405.92421 243.94469 -649.86890 295.44778 DYNA PROP> 20.14157 -403.57712 250.47175 2.34709 345.20643 DYNA INTERN> 73.28877 118.16863 0.00000 29.36564 31.57008 DYNA EXTERN> -158.44016 -480.90585 0.00000 -262.91601 0.00000 DYNA PRESS> 0.00000 -230.13762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92421 243.94469 -649.86890 295.44778 DYNA PROP> 20.14157 -405.70761 250.47175 0.21661 345.20643 DYNA INTERN> 73.28877 118.16863 0.00000 29.36564 31.57008 DYNA EXTERN> -158.44016 -480.90585 0.00000 -262.91601 0.00000 DYNA PRESS> 0.00000 -230.13762 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 -406.99715 267.17011 -674.16726 323.57669 DYNA PROP> 19.28060 -403.58945 272.74303 3.40770 530.49491 DYNA INTERN> 77.26584 94.78686 0.00000 32.50067 34.99699 DYNA EXTERN> -166.59868 -479.40789 0.00000 -267.71105 0.00000 DYNA PRESS> 0.00000 -353.66327 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 -405.30599 243.84897 -649.15496 295.33185 DYNA PROP> 21.37041 -403.54631 250.94694 1.75969 405.66970 DYNA INTERN> 88.38713 89.68842 0.00000 37.01026 36.28481 DYNA EXTERN> -158.21308 -473.55316 0.00000 -268.75934 0.00000 DYNA PRESS> 0.00000 -270.44647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30599 243.84897 -649.15496 295.33185 DYNA PROP> 21.37041 -403.14083 250.94694 2.16517 405.66970 DYNA INTERN> 88.38713 89.68842 0.00000 37.01026 36.28481 DYNA EXTERN> -158.21308 -473.55316 0.00000 -268.75934 0.00000 DYNA PRESS> 0.00000 -270.44647 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 -406.46394 251.52275 -657.98668 304.62576 DYNA PROP> 19.65731 -403.47194 257.47419 2.99199 -368.58981 DYNA INTERN> 72.97584 109.78868 0.00000 36.20096 25.68582 DYNA EXTERN> -157.88272 -477.45552 0.00000 -267.29974 0.00000 DYNA PRESS> 0.00000 245.72654 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 -405.44655 244.90010 -650.34665 296.60491 DYNA PROP> 21.61844 -403.54528 251.96266 1.90126 12.37627 DYNA INTERN> 93.00682 93.82714 0.00000 38.40796 27.11223 DYNA EXTERN> -159.44495 -474.37737 0.00000 -268.87848 0.00000 DYNA PRESS> 0.00000 -8.25084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.83650 243.74536 -649.58186 295.20636 AVER PROP> 20.68291 -403.59599 250.47022 2.24051 248.75568 AVER INTERN> 79.65234 107.50284 0.00000 37.06353 33.69033 AVER EXTERN> -158.43823 -481.63070 0.00000 -267.42197 0.00000 AVER PRESS> 0.00000 -165.83712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1580.00000 0.44011 9.70667 9.97117 11.75600 FLUC PROP> 0.74017 0.09017 9.43166 0.46992 276.93852 FLUC INTERN> 6.54064 7.48592 0.00000 4.06946 4.47215 FLUC EXTERN> 7.94360 5.29560 0.00000 2.12621 0.00000 FLUC PRESS> 0.00000 184.62568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73690328E-04 1.73690328E-04 E AT STEP 0 : -403.68292 -403.68292 CORR. COEFFICIENT : 0.55603456 0.55603456 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.44655 244.90010 -650.34665 296.60491 DYNA PROP> 21.61844 -405.01533 251.96266 0.43122 12.37627 DYNA INTERN> 93.00682 93.82714 0.00000 38.40796 27.11223 DYNA EXTERN> -159.44495 -474.37737 0.00000 -268.87848 0.00000 DYNA PRESS> 0.00000 -8.25084 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 -405.87674 235.50570 -641.38244 285.22710 DYNA PROP> 20.21339 -403.36278 241.97980 2.51396 -37.81573 DYNA INTERN> 75.81465 101.57415 0.00000 37.74442 38.65669 DYNA EXTERN> -144.11564 -483.34581 0.00000 -267.71091 0.00000 DYNA PRESS> 0.00000 25.21049 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 -405.65181 242.66061 -648.31242 293.89259 DYNA PROP> 21.05686 -403.38520 249.42542 2.26662 108.37705 DYNA INTERN> 84.63732 106.91008 0.00000 34.30322 33.14893 DYNA EXTERN> -159.39749 -482.95531 0.00000 -264.95918 0.00000 DYNA PRESS> 0.00000 -72.25136 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> 790200 1580.40000 -405.65181 242.66061 -648.31242 293.89259 DYNA PROP> 21.05686 -402.47971 249.42542 3.17210 108.37705 DYNA INTERN> 84.63732 106.91008 0.00000 34.30322 33.14893 DYNA EXTERN> -159.39749 -482.95531 0.00000 -264.95918 0.00000 DYNA PRESS> 0.00000 -72.25136 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 -405.68548 254.47597 -660.16145 308.20248 DYNA PROP> 20.55577 -403.43031 261.21417 2.25517 851.76416 DYNA INTERN> 78.41867 102.50573 0.00000 36.72589 30.91520 DYNA EXTERN> -163.37574 -480.75474 0.00000 -264.59646 0.00000 DYNA PRESS> 0.00000 -567.84277 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 -405.50107 240.74665 -646.24772 291.57455 DYNA PROP> 20.85113 -403.57882 247.84002 1.92225 500.16363 DYNA INTERN> 76.72294 119.53634 0.00000 31.70193 39.66786 DYNA EXTERN> -155.01285 -493.11759 0.00000 -265.74635 0.00000 DYNA PRESS> 0.00000 -333.44242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.50107 240.74665 -646.24772 291.57455 DYNA PROP> 20.85113 -403.65485 247.84002 1.84622 500.16363 DYNA INTERN> 76.72294 119.53634 0.00000 31.70193 39.66786 DYNA EXTERN> -155.01285 -493.11759 0.00000 -265.74635 0.00000 DYNA PRESS> 0.00000 -333.44242 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 -405.77425 246.30951 -652.08376 298.31188 DYNA PROP> 20.82335 -403.51548 253.17522 2.25876 -60.20129 DYNA INTERN> 75.56864 104.70388 0.00000 38.62679 27.73690 DYNA EXTERN> -142.11380 -489.76266 0.00000 -266.84352 0.00000 DYNA PRESS> 0.00000 40.13420 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 -405.57447 240.78576 -646.36023 291.62192 DYNA PROP> 20.82548 -403.59277 247.65172 1.98170 -123.97295 DYNA INTERN> 84.29600 107.07581 0.00000 48.68821 32.30668 DYNA EXTERN> -167.80346 -482.58635 0.00000 -268.33712 0.00000 DYNA PRESS> 0.00000 82.64863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57447 240.78576 -646.36023 291.62192 DYNA PROP> 20.82548 -403.30499 247.65172 2.26948 -123.97295 DYNA INTERN> 84.29600 107.07581 0.00000 48.68821 32.30668 DYNA EXTERN> -167.80346 -482.58635 0.00000 -268.33712 0.00000 DYNA PRESS> 0.00000 82.64863 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 -405.64694 241.66811 -647.31505 292.69055 DYNA PROP> 21.16446 -403.50807 248.46164 2.13887 727.14379 DYNA INTERN> 83.13454 105.57139 0.00000 31.89190 40.70821 DYNA EXTERN> -152.39349 -485.08393 0.00000 -271.14368 0.00000 DYNA PRESS> 0.00000 -484.76253 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 -405.25185 235.28262 -640.53447 284.95693 DYNA PROP> 22.12173 -403.56597 242.43523 1.68588 290.57946 DYNA INTERN> 90.90982 109.86343 0.00000 32.41027 37.56664 DYNA EXTERN> -163.36990 -476.92996 0.00000 -270.98478 0.00000 DYNA PRESS> 0.00000 -193.71964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25185 235.28262 -640.53447 284.95693 DYNA PROP> 22.12173 -404.61254 242.43523 0.63931 290.57946 DYNA INTERN> 90.90982 109.86343 0.00000 32.41027 37.56664 DYNA EXTERN> -163.36990 -476.92996 0.00000 -270.98478 0.00000 DYNA PRESS> 0.00000 -193.71964 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 -405.29555 236.33203 -641.62758 286.22789 DYNA PROP> 20.89822 -403.33215 243.11613 1.96341 -27.54132 DYNA INTERN> 72.18883 108.50787 0.00000 34.69457 42.31250 DYNA EXTERN> -151.48033 -483.55931 0.00000 -264.29171 0.00000 DYNA PRESS> 0.00000 18.36088 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 -406.07747 260.42117 -666.49864 315.40287 DYNA PROP> 19.73539 -403.24312 266.46344 2.83436 358.56257 DYNA INTERN> 80.36966 98.90808 0.00000 40.12354 31.74688 DYNA EXTERN> -175.22776 -482.14552 0.00000 -260.27353 0.00000 DYNA PRESS> 0.00000 -239.04171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.70487 243.10416 -648.80903 294.42980 AVER PROP> 20.71272 -403.46137 249.83181 2.24350 237.48577 AVER INTERN> 79.19316 107.85000 0.00000 37.06621 34.16052 AVER EXTERN> -157.57393 -482.56744 0.00000 -266.93755 0.00000 AVER PRESS> 0.00000 -158.32384 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1582.00000 0.38328 8.14293 8.38299 9.86212 FLUC PROP> 0.66873 0.11141 7.91722 0.40086 249.39527 FLUC INTERN> 6.39065 6.35692 0.00000 4.64808 4.40529 FLUC EXTERN> 6.98564 6.62006 0.00000 3.21961 0.00000 FLUC PRESS> 0.00000 166.26351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.19281058E-04 1.19281058E-04 E AT STEP 0 : -403.52107 -403.52107 CORR. COEFFICIENT : 0.30907882 0.30907882 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07747 260.42117 -666.49864 315.40287 DYNA PROP> 19.73539 -404.79498 266.46344 1.28249 358.56257 DYNA INTERN> 80.36966 98.90808 0.00000 40.12354 31.74688 DYNA EXTERN> -175.22776 -482.14552 0.00000 -260.27353 0.00000 DYNA PRESS> 0.00000 -239.04171 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 -405.19115 247.62033 -652.81147 299.89944 DYNA PROP> 21.80643 -403.39779 254.71938 1.79335 714.24187 DYNA INTERN> 95.08156 92.02264 0.00000 41.35683 30.85128 DYNA EXTERN> -164.53798 -481.10056 0.00000 -266.48524 0.00000 DYNA PRESS> 0.00000 -476.16124 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 -405.64033 234.79414 -640.43447 284.36531 DYNA PROP> 20.66716 -403.49944 241.66642 2.14089 -204.55000 DYNA INTERN> 75.97280 107.79800 0.00000 44.72242 34.12072 DYNA EXTERN> -159.21770 -477.49297 0.00000 -266.33774 0.00000 DYNA PRESS> 0.00000 136.36667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64033 234.79414 -640.43447 284.36531 DYNA PROP> 20.66716 -403.59628 241.66642 2.04405 -204.55000 DYNA INTERN> 75.97280 107.79800 0.00000 44.72242 34.12072 DYNA EXTERN> -159.21770 -477.49297 0.00000 -266.33774 0.00000 DYNA PRESS> 0.00000 136.36667 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 -405.29171 246.92430 -652.21600 299.05646 DYNA PROP> 21.64876 -403.42623 254.13163 1.86548 -8.88075 DYNA INTERN> 80.23746 105.62665 0.00000 40.76708 38.30273 DYNA EXTERN> -166.32502 -484.69868 0.00000 -266.12621 0.00000 DYNA PRESS> 0.00000 5.92050 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 -405.63696 244.91500 -650.55196 296.62295 DYNA PROP> 20.32963 -403.31530 251.55177 2.32166 28.55864 DYNA INTERN> 73.65214 121.71134 0.00000 35.27205 33.86196 DYNA EXTERN> -166.38453 -485.06635 0.00000 -263.59857 0.00000 DYNA PRESS> 0.00000 -19.03909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.63696 244.91500 -650.55196 296.62295 DYNA PROP> 20.32963 -401.24037 251.55177 4.39659 28.55864 DYNA INTERN> 73.65214 121.71134 0.00000 35.27205 33.86196 DYNA EXTERN> -166.38453 -485.06635 0.00000 -263.59857 0.00000 DYNA PRESS> 0.00000 -19.03909 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 -405.37345 237.50462 -642.87806 287.64804 DYNA PROP> 20.90813 -403.32711 244.27665 2.04634 -29.51544 DYNA INTERN> 76.72184 112.15344 0.00000 42.10386 38.06024 DYNA EXTERN> -155.38302 -494.53645 0.00000 -261.99798 0.00000 DYNA PRESS> 0.00000 19.67696 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 -405.29210 243.64418 -648.93628 295.08382 DYNA PROP> 21.04420 -403.20111 250.33220 2.09099 182.81403 DYNA INTERN> 73.38931 115.00679 0.00000 30.85672 39.97614 DYNA EXTERN> -164.99447 -486.33834 0.00000 -256.83243 0.00000 DYNA PRESS> 0.00000 -121.87602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29210 243.64418 -648.93628 295.08382 DYNA PROP> 21.04420 -403.17840 250.33220 2.11370 182.81403 DYNA INTERN> 73.38931 115.00679 0.00000 30.85672 39.97614 DYNA EXTERN> -164.99447 -486.33834 0.00000 -256.83243 0.00000 DYNA PRESS> 0.00000 -121.87602 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 -405.32501 238.64852 -643.97352 289.03345 DYNA PROP> 21.06308 -403.04223 245.41743 2.28278 268.95463 DYNA INTERN> 87.05711 112.84269 0.00000 34.19822 34.74244 DYNA EXTERN> -157.87379 -501.09569 0.00000 -253.84449 0.00000 DYNA PRESS> 0.00000 -179.30309 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 -405.49197 244.45919 -649.95116 296.07090 DYNA PROP> 21.73051 -403.33541 251.39137 2.15657 176.26574 DYNA INTERN> 97.46405 108.35738 0.00000 28.55474 31.96039 DYNA EXTERN> -163.17763 -489.24776 0.00000 -263.86234 0.00000 DYNA PRESS> 0.00000 -117.51050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49197 244.45919 -649.95116 296.07090 DYNA PROP> 21.73051 -404.61726 251.39137 0.87471 176.26574 DYNA INTERN> 97.46405 108.35738 0.00000 28.55474 31.96039 DYNA EXTERN> -163.17763 -489.24776 0.00000 -263.86234 0.00000 DYNA PRESS> 0.00000 -117.51050 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 -406.21064 249.52033 -655.73098 302.20059 DYNA PROP> 20.21909 -403.49322 255.87402 2.71742 347.94332 DYNA INTERN> 81.10513 105.46546 0.00000 35.79886 35.18731 DYNA EXTERN> -157.32196 -487.57151 0.00000 -268.39427 0.00000 DYNA PRESS> 0.00000 -231.96221 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 -406.21008 243.07874 -649.28882 294.39901 DYNA PROP> 20.54257 -403.51286 249.46218 2.69721 532.51637 DYNA INTERN> 78.54236 106.26838 0.00000 37.44511 45.36832 DYNA EXTERN> -155.31550 -490.90550 0.00000 -270.69198 0.00000 DYNA PRESS> 0.00000 -355.01091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.59583 245.83998 -651.43581 297.74322 AVER PROP> 20.80918 -403.34823 252.58407 2.24760 238.02378 AVER INTERN> 78.76229 110.70178 0.00000 36.66960 35.93818 AVER EXTERN> -161.50023 -488.12644 0.00000 -263.88098 0.00000 AVER PRESS> 0.00000 -158.68252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1584.00000 0.38336 9.06826 9.24770 10.98281 FLUC PROP> 0.62080 0.15416 8.83878 0.37684 289.26148 FLUC INTERN> 6.15382 7.54756 0.00000 4.89918 4.50887 FLUC EXTERN> 6.59156 7.32261 0.00000 4.57633 0.00000 FLUC PRESS> 0.00000 192.84098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.41877320E-06 3.41877320E-06 E AT STEP 0 : -403.34994 -403.34994 CORR. COEFFICIENT : 6.40172094E-03 6.40172094E-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> 792000 1584.00000 -406.21008 243.07874 -649.28882 294.39901 DYNA PROP> 20.54257 -405.89573 249.46218 0.31435 532.51637 DYNA INTERN> 78.54236 106.26838 0.00000 37.44511 45.36832 DYNA EXTERN> -155.31550 -490.90550 0.00000 -270.69198 0.00000 DYNA PRESS> 0.00000 -355.01091 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 -405.64876 245.19627 -650.84504 296.96360 DYNA PROP> 21.10339 -403.55831 252.24191 2.09046 169.28733 DYNA INTERN> 85.56096 103.04605 0.00000 34.85033 42.50594 DYNA EXTERN> -165.87706 -480.42727 0.00000 -270.50400 0.00000 DYNA PRESS> 0.00000 -112.85822 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 -406.08328 261.24494 -667.32822 316.40056 DYNA PROP> 20.90982 -403.46947 267.91469 2.61381 156.56539 DYNA INTERN> 73.32672 103.89471 0.00000 33.45727 36.03806 DYNA EXTERN> -172.33899 -473.87732 0.00000 -267.82867 0.00000 DYNA PRESS> 0.00000 -104.37693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.08328 261.24494 -667.32822 316.40056 DYNA PROP> 20.90982 -405.20163 267.91469 0.88165 156.56539 DYNA INTERN> 73.32672 103.89471 0.00000 33.45727 36.03806 DYNA EXTERN> -172.33899 -473.87732 0.00000 -267.82867 0.00000 DYNA PRESS> 0.00000 -104.37693 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 -406.03718 253.91404 -659.95123 307.52192 DYNA PROP> 20.50710 -403.46951 260.58626 2.56768 128.25234 DYNA INTERN> 78.73920 93.85603 0.00000 32.78145 32.93464 DYNA EXTERN> -151.79098 -483.65208 0.00000 -262.81948 0.00000 DYNA PRESS> 0.00000 -85.50156 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 -405.18870 235.89210 -641.08080 285.69507 DYNA PROP> 21.21096 -403.49501 243.52981 1.69369 142.34190 DYNA INTERN> 82.35929 124.47318 0.00000 29.91000 38.74020 DYNA EXTERN> -158.11167 -493.47041 0.00000 -264.98139 0.00000 DYNA PRESS> 0.00000 -94.89460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18870 235.89210 -641.08080 285.69507 DYNA PROP> 21.21096 -403.78062 243.52981 1.40808 142.34190 DYNA INTERN> 82.35929 124.47318 0.00000 29.91000 38.74020 DYNA EXTERN> -158.11167 -493.47041 0.00000 -264.98139 0.00000 DYNA PRESS> 0.00000 -94.89460 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 -405.62455 243.20604 -648.83059 294.55317 DYNA PROP> 21.36811 -403.63046 250.56966 1.99409 -287.61712 DYNA INTERN> 85.46390 114.84191 0.00000 36.39893 27.91392 DYNA EXTERN> -159.85050 -487.16312 0.00000 -266.43562 0.00000 DYNA PRESS> 0.00000 191.74475 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 -406.01829 235.22877 -641.24706 284.89170 DYNA PROP> 21.25678 -403.52544 242.35734 2.49286 361.10211 DYNA INTERN> 84.34441 116.90706 0.00000 38.52238 37.26467 DYNA EXTERN> -163.80202 -488.23905 0.00000 -266.24449 0.00000 DYNA PRESS> 0.00000 -240.73474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.01829 235.22877 -641.24706 284.89170 DYNA PROP> 21.25678 -402.16271 242.35734 3.85558 361.10211 DYNA INTERN> 84.34441 116.90706 0.00000 38.52238 37.26467 DYNA EXTERN> -163.80202 -488.23905 0.00000 -266.24449 0.00000 DYNA PRESS> 0.00000 -240.73474 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 -405.92655 246.64949 -652.57603 298.72363 DYNA PROP> 20.86019 -403.51528 253.70208 2.41127 -216.28579 DYNA INTERN> 78.46123 101.36599 0.00000 45.62315 40.19841 DYNA EXTERN> -158.27219 -499.27829 0.00000 -260.67434 0.00000 DYNA PRESS> 0.00000 144.19053 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 -406.52631 261.38521 -667.91153 316.57045 DYNA PROP> 20.41209 -403.35654 268.03218 3.16977 1.73615 DYNA INTERN> 77.48442 104.04009 0.00000 39.10871 32.09867 DYNA EXTERN> -157.97055 -499.52341 0.00000 -263.14946 0.00000 DYNA PRESS> 0.00000 -1.15743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52631 261.38521 -667.91153 316.57045 DYNA PROP> 20.41209 -402.82669 268.03218 3.69963 1.73615 DYNA INTERN> 77.48442 104.04009 0.00000 39.10871 32.09867 DYNA EXTERN> -157.97055 -499.52341 0.00000 -263.14946 0.00000 DYNA PRESS> 0.00000 -1.15743 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 -405.97964 239.65873 -645.63837 290.25694 DYNA PROP> 21.48363 -403.61768 246.83224 2.36196 -190.14896 DYNA INTERN> 74.88398 104.73269 0.00000 34.42186 41.40450 DYNA EXTERN> -149.38690 -485.43578 0.00000 -266.25873 0.00000 DYNA PRESS> 0.00000 126.76597 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 -406.10090 245.25809 -651.35899 297.03847 DYNA PROP> 21.25053 -403.63005 252.38858 2.47086 708.10733 DYNA INTERN> 85.62007 100.44435 0.00000 42.89888 35.89905 DYNA EXTERN> -161.17597 -490.50486 0.00000 -264.54051 0.00000 DYNA PRESS> 0.00000 -472.07155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.88525 244.93170 -650.81696 296.64318 AVER PROP> 21.32532 -403.52278 252.01468 2.36248 249.30124 AVER INTERN> 82.28977 108.49432 0.00000 35.02236 35.42729 AVER EXTERN> -158.84820 -487.17817 0.00000 -266.02433 0.00000 AVER PRESS> 0.00000 -166.20082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1586.00000 0.39053 8.59240 8.83862 10.40648 FLUC PROP> 0.65490 0.08817 8.34678 0.41517 258.57870 FLUC INTERN> 6.41038 7.01300 0.00000 4.83297 4.26157 FLUC EXTERN> 6.44312 7.30537 0.00000 2.49195 0.00000 FLUC PRESS> 0.00000 172.38580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.88907118E-05 -6.88907118E-05 E AT STEP 0 : -403.48830 -403.48830 CORR. COEFFICIENT : -0.22556304 -0.22556304 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.10090 245.25809 -651.35899 297.03847 DYNA PROP> 21.25053 -400.22304 252.38858 5.87786 708.10733 DYNA INTERN> 85.62007 100.44435 0.00000 42.89888 35.89905 DYNA EXTERN> -161.17597 -490.50486 0.00000 -264.54051 0.00000 DYNA PRESS> 0.00000 -472.07155 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 -406.07794 248.56959 -654.64753 301.04911 DYNA PROP> 21.81114 -403.70315 255.86943 2.37479 715.26236 DYNA INTERN> 85.43937 97.78657 0.00000 39.00209 33.71327 DYNA EXTERN> -145.58881 -503.64340 0.00000 -261.35663 0.00000 DYNA PRESS> 0.00000 -476.84157 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 -405.48454 250.85269 -656.33723 303.81423 DYNA PROP> 21.90128 -403.27940 258.14446 2.20514 -178.65837 DYNA INTERN> 79.37947 114.28430 0.00000 33.93954 32.62386 DYNA EXTERN> -166.65390 -487.05329 0.00000 -262.85722 0.00000 DYNA PRESS> 0.00000 119.10558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.48454 250.85269 -656.33723 303.81423 DYNA PROP> 21.90128 -401.13324 258.14446 4.35130 -178.65837 DYNA INTERN> 79.37947 114.28430 0.00000 33.93954 32.62386 DYNA EXTERN> -166.65390 -487.05329 0.00000 -262.85722 0.00000 DYNA PRESS> 0.00000 119.10558 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 -405.04698 227.59915 -632.64613 275.65127 DYNA PROP> 22.15161 -403.40758 235.36737 1.63941 -287.42613 DYNA INTERN> 87.02568 119.65749 0.00000 35.22480 33.09785 DYNA EXTERN> -169.28292 -474.96103 0.00000 -263.40799 0.00000 DYNA PRESS> 0.00000 191.61742 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 -406.01279 253.79056 -659.80336 307.37237 DYNA PROP> 21.38983 -403.54522 260.95260 2.46757 385.26435 DYNA INTERN> 80.82683 110.29561 0.00000 30.50212 38.44770 DYNA EXTERN> -172.73073 -483.59494 0.00000 -263.54995 0.00000 DYNA PRESS> 0.00000 -256.84290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.01279 253.79056 -659.80336 307.37237 DYNA PROP> 21.38983 -403.28297 260.95260 2.72983 385.26435 DYNA INTERN> 80.82683 110.29561 0.00000 30.50212 38.44770 DYNA EXTERN> -172.73073 -483.59494 0.00000 -263.54995 0.00000 DYNA PRESS> 0.00000 -256.84290 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 -405.95240 256.31220 -662.26460 310.42639 DYNA PROP> 21.16440 -403.43449 263.23499 2.51791 1165.21114 DYNA INTERN> 84.64253 102.85158 0.00000 34.26254 34.73829 DYNA EXTERN> -171.33459 -481.86480 0.00000 -265.56015 0.00000 DYNA PRESS> 0.00000 -776.80743 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 -406.29428 244.30792 -650.60220 295.88770 DYNA PROP> 20.66653 -403.49028 250.98947 2.80399 410.36907 DYNA INTERN> 80.58724 109.44769 0.00000 42.90406 31.66054 DYNA EXTERN> -155.04500 -492.84539 0.00000 -267.31134 0.00000 DYNA PRESS> 0.00000 -273.57938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29428 244.30792 -650.60220 295.88770 DYNA PROP> 20.66653 -403.21968 250.98947 3.07460 410.36907 DYNA INTERN> 80.58724 109.44769 0.00000 42.90406 31.66054 DYNA EXTERN> -155.04500 -492.84539 0.00000 -267.31134 0.00000 DYNA PRESS> 0.00000 -273.57938 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 -405.93790 254.83658 -660.77447 308.63923 DYNA PROP> 21.40940 -403.55856 261.99250 2.37934 65.18751 DYNA INTERN> 83.28290 99.17192 0.00000 39.26434 37.76683 DYNA EXTERN> -160.70897 -492.56218 0.00000 -266.98931 0.00000 DYNA PRESS> 0.00000 -43.45834 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 -406.25745 233.54203 -639.79949 282.84885 DYNA PROP> 21.72373 -403.57118 240.61536 2.68628 197.41487 DYNA INTERN> 90.03465 96.15303 0.00000 38.56061 39.75217 DYNA EXTERN> -147.18634 -492.69632 0.00000 -264.41730 0.00000 DYNA PRESS> 0.00000 -131.60991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.25745 233.54203 -639.79949 282.84885 DYNA PROP> 21.72373 -407.11184 240.61536 -0.85439 197.41487 DYNA INTERN> 90.03465 96.15303 0.00000 38.56061 39.75217 DYNA EXTERN> -147.18634 -492.69632 0.00000 -264.41730 0.00000 DYNA PRESS> 0.00000 -131.60991 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 -405.59868 251.69711 -657.29579 304.83694 DYNA PROP> 21.94151 -403.38075 259.11028 2.21794 33.28520 DYNA INTERN> 85.21333 100.08408 0.00000 33.41892 35.78676 DYNA EXTERN> -149.90421 -496.00071 0.00000 -265.89397 0.00000 DYNA PRESS> 0.00000 -22.19014 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 -405.58299 240.58184 -646.16483 291.37495 DYNA PROP> 21.81270 -403.12506 247.88505 2.45792 161.31947 DYNA INTERN> 86.26334 100.00327 0.00000 34.18507 41.84758 DYNA EXTERN> -165.13811 -483.19073 0.00000 -260.13525 0.00000 DYNA PRESS> 0.00000 -107.54631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.83870 245.10048 -650.93918 296.84758 AVER PROP> 21.39444 -403.45323 252.26077 2.38546 264.02168 AVER INTERN> 82.08397 105.97371 0.00000 36.68915 36.86027 AVER EXTERN> -160.51296 -487.61849 0.00000 -264.41481 0.00000 AVER PRESS> 0.00000 -176.01446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1588.00000 0.41689 8.60612 8.85934 10.42309 FLUC PROP> 0.69071 0.12963 8.35234 0.43581 307.07504 FLUC INTERN> 6.51421 7.08498 0.00000 4.38487 4.03168 FLUC EXTERN> 8.00108 6.23157 0.00000 1.92363 0.00000 FLUC PRESS> 0.00000 204.71670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39610467E-04 1.39610467E-04 E AT STEP 0 : -403.52311 -403.52311 CORR. COEFFICIENT : 0.31090959 0.31090959 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58299 240.58184 -646.16483 291.37495 DYNA PROP> 21.81270 -402.86088 247.88505 2.72211 161.31947 DYNA INTERN> 86.26334 100.00327 0.00000 34.18507 41.84758 DYNA EXTERN> -165.13811 -483.19073 0.00000 -260.13525 0.00000 DYNA PRESS> 0.00000 -107.54631 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 -405.36342 238.70483 -644.06825 289.10165 DYNA PROP> 21.66048 -403.31535 246.39795 2.04807 67.87858 DYNA INTERN> 75.35346 118.09498 0.00000 32.69185 36.70205 DYNA EXTERN> -162.99206 -476.33475 0.00000 -267.58378 0.00000 DYNA PRESS> 0.00000 -45.25239 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 -406.05196 244.17564 -650.22760 295.72749 DYNA PROP> 21.54159 -403.67194 251.67846 2.38002 569.13309 DYNA INTERN> 88.88342 103.13695 0.00000 32.24827 32.34510 DYNA EXTERN> -156.74969 -479.57506 0.00000 -270.51660 0.00000 DYNA PRESS> 0.00000 -379.42206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.05196 244.17564 -650.22760 295.72749 DYNA PROP> 21.54159 -405.40522 251.67846 0.64674 569.13309 DYNA INTERN> 88.88342 103.13695 0.00000 32.24827 32.34510 DYNA EXTERN> -156.74969 -479.57506 0.00000 -270.51660 0.00000 DYNA PRESS> 0.00000 -379.42206 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 -406.70097 263.99425 -670.69522 319.73032 DYNA PROP> 21.06466 -403.55374 270.76965 3.14723 139.41286 DYNA INTERN> 76.09681 103.86610 0.00000 34.12257 32.41667 DYNA EXTERN> -161.69221 -484.62564 0.00000 -270.87952 0.00000 DYNA PRESS> 0.00000 -92.94191 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 -406.12770 246.55784 -652.68554 298.61264 DYNA PROP> 21.10186 -403.52316 253.62256 2.60453 361.29748 DYNA INTERN> 84.30247 109.10696 0.00000 36.58714 41.77510 DYNA EXTERN> -165.80330 -490.06508 0.00000 -268.58884 0.00000 DYNA PRESS> 0.00000 -240.86499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.12770 246.55784 -652.68554 298.61264 DYNA PROP> 21.10186 -403.87285 253.62256 2.25485 361.29748 DYNA INTERN> 84.30247 109.10696 0.00000 36.58714 41.77510 DYNA EXTERN> -165.80330 -490.06508 0.00000 -268.58884 0.00000 DYNA PRESS> 0.00000 -240.86499 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 -405.55488 254.47519 -660.03007 308.20155 DYNA PROP> 22.22924 -403.61102 262.01966 1.94386 412.86119 DYNA INTERN> 96.50101 96.15742 0.00000 28.30993 31.12564 DYNA EXTERN> -161.71601 -484.74270 0.00000 -265.66536 0.00000 DYNA PRESS> 0.00000 -275.24079 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 -405.87566 243.47577 -649.35143 294.87985 DYNA PROP> 21.39982 -403.53932 250.63138 2.33634 251.36043 DYNA INTERN> 73.61954 104.94418 0.00000 33.58183 42.98483 DYNA EXTERN> -151.47619 -486.48689 0.00000 -266.51872 0.00000 DYNA PRESS> 0.00000 -167.57362 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> 794600 1589.20000 -405.87566 243.47577 -649.35143 294.87985 DYNA PROP> 21.39982 -405.79111 250.63138 0.08456 251.36043 DYNA INTERN> 73.61954 104.94418 0.00000 33.58183 42.98483 DYNA EXTERN> -151.47619 -486.48689 0.00000 -266.51872 0.00000 DYNA PRESS> 0.00000 -167.57362 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 -405.93642 252.13391 -658.07033 305.36596 DYNA PROP> 21.91573 -403.54060 259.27890 2.39582 342.56349 DYNA INTERN> 82.61224 98.38772 0.00000 36.29755 31.00203 DYNA EXTERN> -150.55697 -485.65498 0.00000 -270.15792 0.00000 DYNA PRESS> 0.00000 -228.37566 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 -406.02732 252.23999 -658.26731 305.49444 DYNA PROP> 21.24819 -403.36364 259.04014 2.66369 179.10816 DYNA INTERN> 86.01597 101.51643 0.00000 39.89009 29.56377 DYNA EXTERN> -165.49724 -480.55641 0.00000 -269.19993 0.00000 DYNA PRESS> 0.00000 -119.40544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.02732 252.23999 -658.26731 305.49444 DYNA PROP> 21.24819 -402.75104 259.04014 3.27628 179.10816 DYNA INTERN> 86.01597 101.51643 0.00000 39.89009 29.56377 DYNA EXTERN> -165.49724 -480.55641 0.00000 -269.19993 0.00000 DYNA PRESS> 0.00000 -119.40544 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 -405.92566 247.15684 -653.08250 299.33810 DYNA PROP> 20.65303 -403.25412 253.90680 2.67154 147.88970 DYNA INTERN> 82.88491 102.24700 0.00000 33.01640 34.87168 DYNA EXTERN> -150.82231 -489.95253 0.00000 -265.32765 0.00000 DYNA PRESS> 0.00000 -98.59313 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 -406.24774 252.69097 -658.93871 306.04063 DYNA PROP> 20.60293 -403.32098 259.17535 2.92675 -88.74641 DYNA INTERN> 74.73042 93.29512 0.00000 48.12551 28.58668 DYNA EXTERN> -149.68440 -489.06084 0.00000 -264.93120 0.00000 DYNA PRESS> 0.00000 59.16427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.85346 244.09916 -649.95263 295.63487 AVER PROP> 21.47617 -403.45707 251.28867 2.39640 265.75778 AVER INTERN> 82.93922 107.08638 0.00000 35.82548 35.59716 AVER EXTERN> -160.74887 -482.94270 0.00000 -267.70931 0.00000 AVER PRESS> 0.00000 -177.17185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1590.00000 0.40084 8.02760 8.27371 9.72244 FLUC PROP> 0.62146 0.13964 7.81265 0.40480 272.68162 FLUC INTERN> 6.22012 6.19748 0.00000 3.81079 4.18534 FLUC EXTERN> 6.69990 5.78307 0.00000 2.67182 0.00000 FLUC PRESS> 0.00000 181.78775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.07172602E-05 5.07172602E-05 E AT STEP 0 : -403.48245 -403.48245 CORR. COEFFICIENT : 0.10484749 0.10484749 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24774 252.69097 -658.93871 306.04063 DYNA PROP> 20.60293 -405.59702 259.17535 0.65072 -88.74641 DYNA INTERN> 74.73042 93.29512 0.00000 48.12551 28.58668 DYNA EXTERN> -149.68440 -489.06084 0.00000 -264.93120 0.00000 DYNA PRESS> 0.00000 59.16427 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 -405.70261 240.63598 -646.33859 291.44051 DYNA PROP> 22.00302 -403.38138 247.76054 2.32123 69.58327 DYNA INTERN> 77.35882 107.19474 0.00000 34.96833 39.11446 DYNA EXTERN> -152.23456 -486.62875 0.00000 -266.11162 0.00000 DYNA PRESS> 0.00000 -46.38885 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 -406.16842 255.94170 -662.11012 309.97767 DYNA PROP> 20.75127 -403.30625 262.61245 2.86217 240.98716 DYNA INTERN> 75.70010 113.17168 0.00000 33.63826 32.10231 DYNA EXTERN> -169.39252 -480.12539 0.00000 -267.20456 0.00000 DYNA PRESS> 0.00000 -160.65811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16842 255.94170 -662.11012 309.97767 DYNA PROP> 20.75127 -401.66155 262.61245 4.50687 240.98716 DYNA INTERN> 75.70010 113.17168 0.00000 33.63826 32.10231 DYNA EXTERN> -169.39252 -480.12539 0.00000 -267.20456 0.00000 DYNA PRESS> 0.00000 -160.65811 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 -405.85661 239.91111 -645.76772 290.56261 DYNA PROP> 21.50362 -403.55449 246.98273 2.30212 -115.90720 DYNA INTERN> 83.08592 101.33105 0.00000 44.82195 35.23946 DYNA EXTERN> -156.23148 -488.38765 0.00000 -265.62696 0.00000 DYNA PRESS> 0.00000 77.27146 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 -405.29422 238.16846 -643.46268 288.45203 DYNA PROP> 22.10098 -403.56255 245.74247 1.73167 658.16104 DYNA INTERN> 76.42340 111.21237 0.00000 39.88184 41.00493 DYNA EXTERN> -164.36539 -475.01412 0.00000 -272.60571 0.00000 DYNA PRESS> 0.00000 -438.77403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29422 238.16846 -643.46268 288.45203 DYNA PROP> 22.10098 -402.94366 245.74247 2.35056 658.16104 DYNA INTERN> 76.42340 111.21237 0.00000 39.88184 41.00493 DYNA EXTERN> -164.36539 -475.01412 0.00000 -272.60571 0.00000 DYNA PRESS> 0.00000 -438.77403 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 -406.12838 232.95450 -639.08289 282.13728 DYNA PROP> 20.99428 -403.48175 239.73206 2.64663 145.04196 DYNA INTERN> 74.75985 111.18702 0.00000 47.26905 36.19943 DYNA EXTERN> -143.05573 -500.11752 0.00000 -265.32499 0.00000 DYNA PRESS> 0.00000 -96.69464 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 -406.00099 239.01462 -645.01561 289.47684 DYNA PROP> 21.69442 -403.56089 245.99109 2.44009 -420.04466 DYNA INTERN> 80.83729 91.22598 0.00000 36.01315 37.57841 DYNA EXTERN> -133.35713 -493.73637 0.00000 -263.57695 0.00000 DYNA PRESS> 0.00000 280.02977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00099 239.01462 -645.01561 289.47684 DYNA PROP> 21.69442 -402.21008 245.99109 3.79091 -420.04466 DYNA INTERN> 80.83729 91.22598 0.00000 36.01315 37.57841 DYNA EXTERN> -133.35713 -493.73637 0.00000 -263.57695 0.00000 DYNA PRESS> 0.00000 280.02977 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 -405.83862 248.40759 -654.24621 300.85291 DYNA PROP> 21.48495 -403.58841 255.64878 2.25021 360.47070 DYNA INTERN> 83.44148 104.95771 0.00000 38.25812 35.57229 DYNA EXTERN> -154.05956 -494.38891 0.00000 -268.02733 0.00000 DYNA PRESS> 0.00000 -240.31380 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 -405.57633 227.06519 -632.64151 275.00457 DYNA PROP> 21.65724 -403.48958 234.42199 2.08675 -13.31836 DYNA INTERN> 83.93984 110.32541 0.00000 36.42970 40.11776 DYNA EXTERN> -145.72455 -491.59816 0.00000 -266.13150 0.00000 DYNA PRESS> 0.00000 8.87891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57633 227.06519 -632.64151 275.00457 DYNA PROP> 21.65724 -401.55358 234.42199 4.02274 -13.31836 DYNA INTERN> 83.93984 110.32541 0.00000 36.42970 40.11776 DYNA EXTERN> -145.72455 -491.59816 0.00000 -266.13150 0.00000 DYNA PRESS> 0.00000 8.87891 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 -406.51345 245.65004 -652.16348 297.51317 DYNA PROP> 20.33531 -403.54794 252.12653 2.96550 588.69162 DYNA INTERN> 80.26578 111.10562 0.00000 38.05432 31.55417 DYNA EXTERN> -154.53734 -489.24584 0.00000 -269.36019 0.00000 DYNA PRESS> 0.00000 -392.46108 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 -406.09849 238.97452 -645.07301 289.42827 DYNA PROP> 21.12608 -403.65329 245.81756 2.44520 -72.50752 DYNA INTERN> 77.12941 106.98516 0.00000 36.86380 36.91120 DYNA EXTERN> -155.70019 -479.31594 0.00000 -267.94644 0.00000 DYNA PRESS> 0.00000 48.33835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.86856 244.98317 -650.85173 296.70551 AVER PROP> 21.33870 -403.51595 252.03851 2.35261 244.22640 AVER INTERN> 81.02782 107.40689 0.00000 35.22261 35.56705 AVER EXTERN> -154.47417 -488.05121 0.00000 -267.55072 0.00000 AVER PRESS> 0.00000 -162.81760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1592.00000 0.40660 8.78846 9.05446 10.64394 FLUC PROP> 0.66237 0.09732 8.53770 0.43061 275.90199 FLUC INTERN> 6.22675 6.67727 0.00000 4.83232 4.17298 FLUC EXTERN> 7.50346 6.07203 0.00000 1.98754 0.00000 FLUC PRESS> 0.00000 183.93466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.43528040E-04 -2.43528040E-04 E AT STEP 0 : -403.39407 -403.39407 CORR. COEFFICIENT : -0.72232825 -0.72232825 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09849 238.97452 -645.07301 289.42827 DYNA PROP> 21.12608 -402.32177 245.81756 3.77673 -72.50752 DYNA INTERN> 77.12941 106.98516 0.00000 36.86380 36.91120 DYNA EXTERN> -155.70019 -479.31594 0.00000 -267.94644 0.00000 DYNA PRESS> 0.00000 48.33835 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 -405.88985 242.63291 -648.52276 293.85904 DYNA PROP> 22.05493 -403.79813 249.85336 2.09173 278.64495 DYNA INTERN> 92.43853 94.68870 0.00000 31.69134 33.08054 DYNA EXTERN> -148.76952 -480.92603 0.00000 -270.72632 0.00000 DYNA PRESS> 0.00000 -185.76330 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 -406.38256 247.29220 -653.67476 299.50204 DYNA PROP> 20.72711 -403.69700 254.01595 2.68556 402.88748 DYNA INTERN> 78.36438 107.78485 0.00000 29.49723 37.49296 DYNA EXTERN> -159.98726 -476.08828 0.00000 -270.73864 0.00000 DYNA PRESS> 0.00000 -268.59166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.38256 247.29220 -653.67476 299.50204 DYNA PROP> 20.72711 -404.44360 254.01595 1.93897 402.88748 DYNA INTERN> 78.36438 107.78485 0.00000 29.49723 37.49296 DYNA EXTERN> -159.98726 -476.08828 0.00000 -270.73864 0.00000 DYNA PRESS> 0.00000 -268.59166 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 -405.21766 237.60263 -642.82029 287.76675 DYNA PROP> 22.31455 -403.73751 245.34466 1.48014 431.04778 DYNA INTERN> 96.24292 110.28173 0.00000 27.67414 29.81260 DYNA EXTERN> -157.42132 -475.22178 0.00000 -274.18858 0.00000 DYNA PRESS> 0.00000 -287.36518 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 -406.20985 238.03940 -644.24926 288.29573 DYNA PROP> 21.14537 -403.67759 244.83753 2.53226 386.35024 DYNA INTERN> 80.38136 121.43226 0.00000 31.07258 28.27655 DYNA EXTERN> -156.24282 -475.84307 0.00000 -273.32612 0.00000 DYNA PRESS> 0.00000 -257.56683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20985 238.03940 -644.24926 288.29573 DYNA PROP> 21.14537 -404.52843 244.83753 1.68142 386.35024 DYNA INTERN> 80.38136 121.43226 0.00000 31.07258 28.27655 DYNA EXTERN> -156.24282 -475.84307 0.00000 -273.32612 0.00000 DYNA PRESS> 0.00000 -257.56683 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 -405.28406 233.58759 -638.87164 282.90402 DYNA PROP> 22.35658 -403.65425 241.06070 1.62981 349.77383 DYNA INTERN> 96.61809 107.43124 0.00000 34.33675 33.23871 DYNA EXTERN> -140.45289 -497.67768 0.00000 -272.36586 0.00000 DYNA PRESS> 0.00000 -233.18255 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 -405.73534 251.65900 -657.39433 304.79078 DYNA PROP> 20.54393 -403.58318 258.57228 2.15215 283.90470 DYNA INTERN> 70.01522 105.90600 0.00000 28.67584 40.61264 DYNA EXTERN> -151.03756 -477.22274 0.00000 -274.34373 0.00000 DYNA PRESS> 0.00000 -189.26980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.73534 251.65900 -657.39433 304.79078 DYNA PROP> 20.54393 -401.79727 258.57228 3.93806 283.90470 DYNA INTERN> 70.01522 105.90600 0.00000 28.67584 40.61264 DYNA EXTERN> -151.03756 -477.22274 0.00000 -274.34373 0.00000 DYNA PRESS> 0.00000 -189.26980 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 -405.88550 243.19434 -649.07984 294.53901 DYNA PROP> 20.44837 -403.68999 249.83122 2.19551 115.65911 DYNA INTERN> 76.26376 110.54293 0.00000 40.32469 32.25540 DYNA EXTERN> -149.91324 -485.49677 0.00000 -273.05661 0.00000 DYNA PRESS> 0.00000 -77.10607 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 -405.67344 244.12790 -649.80134 295.66967 DYNA PROP> 20.99092 -403.63295 250.86293 2.04050 9.97367 DYNA INTERN> 75.06029 103.77157 0.00000 50.96949 36.17884 DYNA EXTERN> -158.29651 -488.31045 0.00000 -269.17457 0.00000 DYNA PRESS> 0.00000 -6.64911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67344 244.12790 -649.80134 295.66967 DYNA PROP> 20.99092 -404.31413 250.86293 1.35931 9.97367 DYNA INTERN> 75.06029 103.77157 0.00000 50.96949 36.17884 DYNA EXTERN> -158.29651 -488.31045 0.00000 -269.17457 0.00000 DYNA PRESS> 0.00000 -6.64911 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 -405.51842 230.62033 -636.13875 279.31030 DYNA PROP> 21.28821 -403.56177 237.60629 1.95665 123.74160 DYNA INTERN> 81.02662 116.03419 0.00000 32.57976 36.66343 DYNA EXTERN> -146.71371 -487.52160 0.00000 -268.20744 0.00000 DYNA PRESS> 0.00000 -82.49440 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 -404.99876 229.96017 -634.95893 278.51077 DYNA PROP> 22.45901 -403.63856 237.70775 1.36020 461.11107 DYNA INTERN> 88.34022 116.56135 0.00000 32.17643 40.11903 DYNA EXTERN> -155.60869 -490.26526 0.00000 -266.28200 0.00000 DYNA PRESS> 0.00000 -307.40738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.92210 243.23368 -649.15578 294.58665 AVER PROP> 20.99837 -403.63512 250.09808 2.28699 252.55289 AVER INTERN> 80.13189 110.30218 0.00000 33.41183 35.33843 AVER EXTERN> -152.85125 -484.11611 0.00000 -271.37275 0.00000 AVER PRESS> 0.00000 -168.36859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1594.00000 0.35229 7.51618 7.73197 9.10304 FLUC PROP> 0.60016 0.08717 7.29835 0.36783 233.42187 FLUC INTERN> 6.16650 7.05660 0.00000 5.53449 4.05682 FLUC EXTERN> 6.89882 6.80921 0.00000 2.81710 0.00000 FLUC PRESS> 0.00000 155.61458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10928177E-04 2.10928177E-04 E AT STEP 0 : -403.74069 -403.74069 CORR. COEFFICIENT : 0.69847843 0.69847843 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99876 229.96017 -634.95893 278.51077 DYNA PROP> 22.45901 -402.36220 237.70775 2.63656 461.11107 DYNA INTERN> 88.34022 116.56135 0.00000 32.17643 40.11903 DYNA EXTERN> -155.60869 -490.26526 0.00000 -266.28200 0.00000 DYNA PRESS> 0.00000 -307.40738 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 -405.87778 241.83945 -647.71723 292.89807 DYNA PROP> 21.53657 -403.43762 248.73573 2.44016 486.22727 DYNA INTERN> 88.73975 114.64632 0.00000 29.30471 35.66835 DYNA EXTERN> -153.53303 -496.18666 0.00000 -266.35667 0.00000 DYNA PRESS> 0.00000 -324.15152 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 -405.74489 244.84036 -650.58525 296.53255 DYNA PROP> 20.96661 -403.60189 251.79253 2.14301 39.61279 DYNA INTERN> 78.53809 112.56223 0.00000 35.18913 34.27552 DYNA EXTERN> -150.86726 -491.65617 0.00000 -268.62680 0.00000 DYNA PRESS> 0.00000 -26.40853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.74489 244.84036 -650.58525 296.53255 DYNA PROP> 20.96661 -405.48352 251.79253 0.26137 39.61279 DYNA INTERN> 78.53809 112.56223 0.00000 35.18913 34.27552 DYNA EXTERN> -150.86726 -491.65617 0.00000 -268.62680 0.00000 DYNA PRESS> 0.00000 -26.40853 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 -406.07528 238.30734 -644.38262 288.62024 DYNA PROP> 20.93467 -403.70696 245.04749 2.36833 367.03394 DYNA INTERN> 79.09676 103.45039 0.00000 38.58536 37.48711 DYNA EXTERN> -147.39284 -482.61704 0.00000 -272.99237 0.00000 DYNA PRESS> 0.00000 -244.68929 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 -406.40793 246.43514 -652.84307 298.46403 DYNA PROP> 20.23604 -403.75268 252.92767 2.65525 71.15164 DYNA INTERN> 76.79019 103.18542 0.00000 36.69899 32.54591 DYNA EXTERN> -153.33920 -478.22444 0.00000 -270.49993 0.00000 DYNA PRESS> 0.00000 -47.43443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.40793 246.43514 -652.84307 298.46403 DYNA PROP> 20.23604 -403.42780 252.92767 2.98013 71.15164 DYNA INTERN> 76.79019 103.18542 0.00000 36.69899 32.54591 DYNA EXTERN> -153.33920 -478.22444 0.00000 -270.49993 0.00000 DYNA PRESS> 0.00000 -47.43443 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 -406.21966 246.22177 -652.44143 298.20561 DYNA PROP> 20.18051 -403.62720 252.63856 2.59246 169.76212 DYNA INTERN> 75.29357 104.49189 0.00000 38.55429 32.64622 DYNA EXTERN> -160.70995 -472.83199 0.00000 -269.88546 0.00000 DYNA PRESS> 0.00000 -113.17475 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 -405.58162 230.58081 -636.16243 279.26243 DYNA PROP> 21.68361 -403.56262 237.61736 2.01899 952.18151 DYNA INTERN> 95.78523 107.42646 0.00000 39.57571 38.28047 DYNA EXTERN> -160.96179 -484.86979 0.00000 -271.39872 0.00000 DYNA PRESS> 0.00000 -634.78768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58162 230.58081 -636.16243 279.26243 DYNA PROP> 21.68361 -400.93365 237.61736 4.64797 952.18151 DYNA INTERN> 95.78523 107.42646 0.00000 39.57571 38.28047 DYNA EXTERN> -160.96179 -484.86979 0.00000 -271.39872 0.00000 DYNA PRESS> 0.00000 -634.78768 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 -405.64133 241.34607 -646.98741 292.30053 DYNA PROP> 21.44901 -403.51923 248.24975 2.12210 -128.72492 DYNA INTERN> 78.77611 110.00964 0.00000 42.27781 30.55225 DYNA EXTERN> -157.57926 -483.77006 0.00000 -267.25389 0.00000 DYNA PRESS> 0.00000 85.81662 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 -405.25441 231.02262 -636.27704 279.79753 DYNA PROP> 21.62624 -403.42927 238.33702 1.82514 577.37281 DYNA INTERN> 74.44467 117.08254 0.00000 42.65296 38.53788 DYNA EXTERN> -165.45050 -471.84958 0.00000 -271.69501 0.00000 DYNA PRESS> 0.00000 -384.91521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25441 231.02262 -636.27704 279.79753 DYNA PROP> 21.62624 -401.62445 238.33702 3.62997 577.37281 DYNA INTERN> 74.44467 117.08254 0.00000 42.65296 38.53788 DYNA EXTERN> -165.45050 -471.84958 0.00000 -271.69501 0.00000 DYNA PRESS> 0.00000 -384.91521 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 -405.88601 244.84647 -650.73249 296.53995 DYNA PROP> 20.85764 -403.22955 251.61892 2.65646 -48.53615 DYNA INTERN> 83.88616 102.73289 0.00000 35.92550 32.11276 DYNA EXTERN> -153.13420 -487.10611 0.00000 -265.14949 0.00000 DYNA PRESS> 0.00000 32.35744 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 -405.24455 235.81783 -641.06238 285.60513 DYNA PROP> 21.94793 -403.45202 243.33801 1.79253 156.72289 DYNA INTERN> 93.78125 105.28311 0.00000 38.31607 33.79134 DYNA EXTERN> -150.73605 -496.41152 0.00000 -265.08658 0.00000 DYNA PRESS> 0.00000 -104.48193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.83254 242.70780 -648.54034 293.94975 AVER PROP> 21.05138 -403.54445 249.57195 2.28809 248.95685 AVER INTERN> 80.96080 108.81311 0.00000 35.03730 35.13352 AVER EXTERN> -153.72833 -485.40477 0.00000 -269.35198 0.00000 AVER PRESS> 0.00000 -165.97123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1596.00000 0.35317 7.72126 7.91737 9.35142 FLUC PROP> 0.59262 0.15149 7.53059 0.36025 255.02281 FLUC INTERN> 6.50409 6.70785 0.00000 3.93821 4.30622 FLUC EXTERN> 6.38565 6.93436 0.00000 2.65820 0.00000 FLUC PRESS> 0.00000 170.01520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.40722039E-04 3.40722039E-04 E AT STEP 0 : -403.71498 -403.71498 CORR. COEFFICIENT : 0.64927736 0.64927736 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24455 235.81783 -641.06238 285.60513 DYNA PROP> 21.94793 -403.02764 243.33801 2.21691 156.72289 DYNA INTERN> 93.78125 105.28311 0.00000 38.31607 33.79134 DYNA EXTERN> -150.73605 -496.41152 0.00000 -265.08658 0.00000 DYNA PRESS> 0.00000 -104.48193 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 -405.97107 246.90372 -652.87479 299.03154 DYNA PROP> 21.32402 -403.49648 253.84393 2.47459 849.78039 DYNA INTERN> 89.60284 111.82689 0.00000 39.82146 27.31282 DYNA EXTERN> -164.76987 -484.99704 0.00000 -271.67189 0.00000 DYNA PRESS> 0.00000 -566.52026 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 -405.45243 244.29473 -649.74716 295.87172 DYNA PROP> 21.31431 -403.45808 251.62162 1.99434 279.70128 DYNA INTERN> 83.98400 98.97282 0.00000 42.26847 39.14246 DYNA EXTERN> -160.26168 -488.92979 0.00000 -264.92344 0.00000 DYNA PRESS> 0.00000 -186.46752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.45243 244.29473 -649.74716 295.87172 DYNA PROP> 21.31431 -402.27615 251.62162 3.17628 279.70128 DYNA INTERN> 83.98400 98.97282 0.00000 42.26847 39.14246 DYNA EXTERN> -160.26168 -488.92979 0.00000 -264.92344 0.00000 DYNA PRESS> 0.00000 -186.46752 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 -405.58851 246.71067 -652.29918 298.79773 DYNA PROP> 22.23185 -403.31316 254.12674 2.27535 208.33689 DYNA INTERN> 97.78024 103.28335 0.00000 32.31859 33.60186 DYNA EXTERN> -168.96619 -488.96837 0.00000 -261.34867 0.00000 DYNA PRESS> 0.00000 -138.89126 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 -405.49318 257.69852 -663.19170 312.10540 DYNA PROP> 21.52412 -403.05005 264.73774 2.44313 241.66013 DYNA INTERN> 83.48652 99.43446 0.00000 28.52459 33.29662 DYNA EXTERN> -151.04604 -497.27183 0.00000 -259.61602 0.00000 DYNA PRESS> 0.00000 -161.10675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49318 257.69852 -663.19170 312.10540 DYNA PROP> 21.52412 -403.70998 264.73774 1.78320 241.66013 DYNA INTERN> 83.48652 99.43446 0.00000 28.52459 33.29662 DYNA EXTERN> -151.04604 -497.27183 0.00000 -259.61602 0.00000 DYNA PRESS> 0.00000 -161.10675 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 -406.38057 250.99437 -657.37494 303.98583 DYNA PROP> 20.20192 -402.99955 257.33738 3.38103 377.80946 DYNA INTERN> 78.17720 95.06795 0.00000 31.33489 34.30187 DYNA EXTERN> -141.11841 -490.45666 0.00000 -264.68178 0.00000 DYNA PRESS> 0.00000 -251.87297 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 -404.73368 234.71857 -639.45225 284.27379 DYNA PROP> 22.79115 -403.09399 242.54853 1.63969 211.94206 DYNA INTERN> 89.52846 122.07676 0.00000 30.13842 40.56585 DYNA EXTERN> -176.21345 -481.73448 0.00000 -263.81379 0.00000 DYNA PRESS> 0.00000 -141.29471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73368 234.71857 -639.45225 284.27379 DYNA PROP> 22.79115 -402.63254 242.54853 2.10114 211.94206 DYNA INTERN> 89.52846 122.07676 0.00000 30.13842 40.56585 DYNA EXTERN> -176.21345 -481.73448 0.00000 -263.81379 0.00000 DYNA PRESS> 0.00000 -141.29471 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 -405.45067 240.27402 -645.72469 291.00213 DYNA PROP> 21.23991 -402.93417 247.31307 2.51650 317.33108 DYNA INTERN> 84.13106 127.78562 0.00000 29.68581 34.67815 DYNA EXTERN> -174.96883 -484.13403 0.00000 -262.90248 0.00000 DYNA PRESS> 0.00000 -211.55405 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 -404.94164 239.06083 -644.00246 289.53280 DYNA PROP> 22.37408 -403.15043 246.81419 1.79121 335.83996 DYNA INTERN> 91.64167 111.29798 0.00000 32.00421 37.65578 DYNA EXTERN> -165.91664 -487.98161 0.00000 -262.70386 0.00000 DYNA PRESS> 0.00000 -223.89331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94164 239.06083 -644.00246 289.53280 DYNA PROP> 22.37408 -403.41948 246.81419 1.52215 335.83996 DYNA INTERN> 91.64167 111.29798 0.00000 32.00421 37.65578 DYNA EXTERN> -165.91664 -487.98161 0.00000 -262.70386 0.00000 DYNA PRESS> 0.00000 -223.89331 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 -405.88252 252.67894 -658.56146 306.02605 DYNA PROP> 21.41807 -402.93355 259.58012 2.94898 677.41695 DYNA INTERN> 99.22617 98.32632 0.00000 30.04482 37.49749 DYNA EXTERN> -167.99974 -494.88591 0.00000 -260.77061 0.00000 DYNA PRESS> 0.00000 -451.61130 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 -405.11037 232.04567 -637.15604 281.03656 DYNA PROP> 21.80828 -403.07436 239.61192 2.03601 137.64194 DYNA INTERN> 77.65239 121.46272 0.00000 34.68914 44.55734 DYNA EXTERN> -154.53880 -505.04017 0.00000 -255.93866 0.00000 DYNA PRESS> 0.00000 -91.76130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.53869 245.31869 -650.85738 297.11186 AVER PROP> 21.46203 -403.16295 252.44868 2.37575 245.95677 AVER INTERN> 84.04253 108.69950 0.00000 32.55962 35.80351 AVER EXTERN> -159.42852 -489.60311 0.00000 -262.93092 0.00000 AVER PRESS> 0.00000 -163.97118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1598.00000 0.41712 8.34165 8.57434 10.10279 FLUC PROP> 0.67761 0.19937 8.11434 0.41255 254.19328 FLUC INTERN> 6.64492 7.07502 0.00000 4.60085 4.09555 FLUC EXTERN> 8.03030 6.50511 0.00000 3.39516 0.00000 FLUC PRESS> 0.00000 169.46219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.77645863E-04 5.77645863E-04 E AT STEP 0 : -403.45206 -403.45206 CORR. COEFFICIENT : 0.83639223 0.83639223 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.11037 232.04567 -637.15604 281.03656 DYNA PROP> 21.80828 -405.45088 239.61192 -0.34051 137.64194 DYNA INTERN> 77.65239 121.46272 0.00000 34.68914 44.55734 DYNA EXTERN> -154.53880 -505.04017 0.00000 -255.93866 0.00000 DYNA PRESS> 0.00000 -91.76130 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 -405.21340 235.23879 -640.45219 284.90383 DYNA PROP> 21.96981 -403.15401 242.51457 2.05939 183.51256 DYNA INTERN> 91.26901 108.23322 0.00000 32.88338 35.37093 DYNA EXTERN> -160.99285 -484.83056 0.00000 -262.38532 0.00000 DYNA PRESS> 0.00000 -122.34170 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 -405.36330 242.47283 -647.83613 293.66517 DYNA PROP> 20.75686 -403.18919 249.40157 2.17411 234.54555 DYNA INTERN> 78.55539 116.59123 0.00000 29.83808 32.50118 DYNA EXTERN> -162.50444 -479.71583 0.00000 -263.10175 0.00000 DYNA PRESS> 0.00000 -156.36370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.36330 242.47283 -647.83613 293.66517 DYNA PROP> 20.75686 -405.35609 249.40157 0.00721 234.54555 DYNA INTERN> 78.55539 116.59123 0.00000 29.83808 32.50118 DYNA EXTERN> -162.50444 -479.71583 0.00000 -263.10175 0.00000 DYNA PRESS> 0.00000 -156.36370 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 -405.02321 227.63038 -632.65359 275.68909 DYNA PROP> 21.86667 -403.12128 234.79614 1.90193 4.52577 DYNA INTERN> 82.40856 102.44138 0.00000 40.75711 38.23245 DYNA EXTERN> -154.21013 -477.59917 0.00000 -264.68381 0.00000 DYNA PRESS> 0.00000 -3.01718 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 -405.01829 243.15393 -648.17222 294.49007 DYNA PROP> 21.96238 -403.26058 250.68034 1.75772 40.86361 DYNA INTERN> 83.42104 110.54244 0.00000 31.88613 34.46334 DYNA EXTERN> -150.60476 -496.66585 0.00000 -261.21456 0.00000 DYNA PRESS> 0.00000 -27.24241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.01829 243.15393 -648.17222 294.49007 DYNA PROP> 21.96238 -404.00755 250.68034 1.01075 40.86361 DYNA INTERN> 83.42104 110.54244 0.00000 31.88613 34.46334 DYNA EXTERN> -150.60476 -496.66585 0.00000 -261.21456 0.00000 DYNA PRESS> 0.00000 -27.24241 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 -404.88341 225.55202 -630.43542 273.17193 DYNA PROP> 22.00570 -402.96315 232.84620 1.92025 118.16727 DYNA INTERN> 85.65616 104.22915 0.00000 34.53371 56.41297 DYNA EXTERN> -166.08969 -483.35847 0.00000 -261.81926 0.00000 DYNA PRESS> 0.00000 -78.77818 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 -405.81973 256.62668 -662.44641 310.80727 DYNA PROP> 20.52098 -402.95605 263.13661 2.86369 319.80096 DYNA INTERN> 77.57129 97.45205 0.00000 39.22818 38.27166 DYNA EXTERN> -169.11525 -483.76825 0.00000 -262.08608 0.00000 DYNA PRESS> 0.00000 -213.20064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.81973 256.62668 -662.44641 310.80727 DYNA PROP> 20.52098 -403.33881 263.13661 2.48093 319.80096 DYNA INTERN> 77.57129 97.45205 0.00000 39.22818 38.27166 DYNA EXTERN> -169.11525 -483.76825 0.00000 -262.08608 0.00000 DYNA PRESS> 0.00000 -213.20064 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 -405.92654 248.60384 -654.53038 301.09060 DYNA PROP> 19.79540 -403.02515 254.86999 2.90139 -6.42011 DYNA INTERN> 69.31290 107.58292 0.00000 38.43456 39.07844 DYNA EXTERN> -159.07575 -486.60834 0.00000 -263.25510 0.00000 DYNA PRESS> 0.00000 4.28007 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 -405.42340 245.42553 -650.84893 297.24126 DYNA PROP> 20.70562 -403.08114 252.16371 2.34226 438.00684 DYNA INTERN> 79.60562 102.25552 0.00000 33.92344 48.39175 DYNA EXTERN> -160.51320 -493.27213 0.00000 -261.23993 0.00000 DYNA PRESS> 0.00000 -292.00456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42340 245.42553 -650.84893 297.24126 DYNA PROP> 20.70562 -403.01816 252.16371 2.40524 438.00684 DYNA INTERN> 79.60562 102.25552 0.00000 33.92344 48.39175 DYNA EXTERN> -160.51320 -493.27213 0.00000 -261.23993 0.00000 DYNA PRESS> 0.00000 -292.00456 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 -405.49833 246.86022 -652.35855 298.97885 DYNA PROP> 20.64203 -403.03061 253.45779 2.46771 596.22568 DYNA INTERN> 85.01712 104.32674 0.00000 33.79797 40.21234 DYNA EXTERN> -164.55813 -488.21218 0.00000 -262.94241 0.00000 DYNA PRESS> 0.00000 -397.48379 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 -405.39435 249.75012 -655.14447 302.47888 DYNA PROP> 20.37860 -403.12918 256.47632 2.26517 398.81707 DYNA INTERN> 80.77524 106.44613 0.00000 36.71083 38.83924 DYNA EXTERN> -155.97859 -497.51123 0.00000 -264.42608 0.00000 DYNA PRESS> 0.00000 -265.87805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.36909 244.64655 -650.01565 296.29782 AVER PROP> 21.00606 -403.06667 251.55192 2.30242 240.84786 AVER INTERN> 80.66628 106.51484 0.00000 33.18834 39.37969 AVER EXTERN> -161.67319 -485.68394 0.00000 -262.40767 0.00000 AVER PRESS> 0.00000 -160.56524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1600.00000 0.34901 7.64438 7.88358 9.25830 FLUC PROP> 0.62503 0.05962 7.43078 0.37337 227.89523 FLUC INTERN> 6.33045 6.21669 0.00000 3.80116 4.89363 FLUC EXTERN> 6.53127 6.69675 0.00000 2.13945 0.00000 FLUC PRESS> 0.00000 151.93015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.97642284E-05 4.97642284E-05 E AT STEP 0 : -403.09158 -403.09158 CORR. COEFFICIENT : 0.24094725 0.24094725 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.39435 249.75012 -655.14447 302.47888 DYNA PROP> 20.37860 -405.22871 256.47632 0.16564 398.81707 DYNA INTERN> 80.77524 106.44613 0.00000 36.71083 38.83924 DYNA EXTERN> -155.97859 -497.51123 0.00000 -264.42608 0.00000 DYNA PRESS> 0.00000 -265.87805 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 -405.43892 245.09233 -650.53125 296.83772 DYNA PROP> 20.96267 -403.17994 252.00934 2.25898 -8.49975 DYNA INTERN> 80.12357 104.82411 0.00000 33.04044 36.13169 DYNA EXTERN> -142.64134 -497.64786 0.00000 -264.36186 0.00000 DYNA PRESS> 0.00000 5.66650 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 -405.33979 236.85528 -642.19507 286.86161 DYNA PROP> 21.90119 -403.35287 244.26730 1.98693 559.44293 DYNA INTERN> 85.04743 109.08637 0.00000 35.98211 33.30610 DYNA EXTERN> -159.64011 -473.76507 0.00000 -272.21191 0.00000 DYNA PRESS> 0.00000 -372.96196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33979 236.85528 -642.19507 286.86161 DYNA PROP> 21.90119 -404.78241 244.26730 0.55738 559.44293 DYNA INTERN> 85.04743 109.08637 0.00000 35.98211 33.30610 DYNA EXTERN> -159.64011 -473.76507 0.00000 -272.21191 0.00000 DYNA PRESS> 0.00000 -372.96196 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 -405.53950 249.31745 -654.85695 301.95486 DYNA PROP> 21.10273 -403.36518 256.37968 2.17432 144.75779 DYNA INTERN> 79.52923 106.43934 0.00000 30.89156 37.84310 DYNA EXTERN> -171.07028 -470.40269 0.00000 -268.08719 0.00000 DYNA PRESS> 0.00000 -96.50519 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 -405.30726 239.07054 -644.37780 289.54457 DYNA PROP> 21.05343 -403.29999 246.24758 2.00727 396.67043 DYNA INTERN> 78.63389 109.32533 0.00000 32.40014 44.25582 DYNA EXTERN> -161.62960 -478.34528 0.00000 -269.01811 0.00000 DYNA PRESS> 0.00000 -264.44696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30726 239.07054 -644.37780 289.54457 DYNA PROP> 21.05343 -403.70965 246.24758 1.59761 396.67043 DYNA INTERN> 78.63389 109.32533 0.00000 32.40014 44.25582 DYNA EXTERN> -161.62960 -478.34528 0.00000 -269.01811 0.00000 DYNA PRESS> 0.00000 -264.44696 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 -405.99444 238.07244 -644.06688 288.33574 DYNA PROP> 20.23970 -403.17871 244.80992 2.81573 -405.99360 DYNA INTERN> 73.97604 119.54692 0.00000 30.49818 36.64762 DYNA EXTERN> -151.12704 -486.89709 0.00000 -266.71151 0.00000 DYNA PRESS> 0.00000 270.66240 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 -405.81062 249.58735 -655.39797 302.28175 DYNA PROP> 20.69201 -403.14340 256.48251 2.66722 -428.77846 DYNA INTERN> 63.38079 106.65726 0.00000 34.80779 37.83412 DYNA EXTERN> -154.39951 -476.43157 0.00000 -267.24685 0.00000 DYNA PRESS> 0.00000 285.85230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.81062 249.58735 -655.39797 302.28175 DYNA PROP> 20.69201 -404.50033 256.48251 1.31029 -428.77846 DYNA INTERN> 63.38079 106.65726 0.00000 34.80779 37.83412 DYNA EXTERN> -154.39951 -476.43157 0.00000 -267.24685 0.00000 DYNA PRESS> 0.00000 285.85230 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 -405.68827 239.02313 -644.71140 289.48715 DYNA PROP> 21.10637 -403.31735 246.35072 2.37092 726.82535 DYNA INTERN> 85.55219 108.72820 0.00000 32.23450 35.91664 DYNA EXTERN> -149.16304 -490.04515 0.00000 -267.93475 0.00000 DYNA PRESS> 0.00000 -484.55023 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 -405.16180 237.57985 -642.74165 287.73916 DYNA PROP> 22.18538 -403.30049 245.12316 1.86130 -259.03790 DYNA INTERN> 83.52747 104.62064 0.00000 32.95002 38.06425 DYNA EXTERN> -151.46195 -482.22627 0.00000 -268.21582 0.00000 DYNA PRESS> 0.00000 172.69194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16180 237.57985 -642.74165 287.73916 DYNA PROP> 22.18538 -405.57957 245.12316 -0.41777 -259.03790 DYNA INTERN> 83.52747 104.62064 0.00000 32.95002 38.06425 DYNA EXTERN> -151.46195 -482.22627 0.00000 -268.21582 0.00000 DYNA PRESS> 0.00000 172.69194 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 -406.02950 254.29280 -660.32231 307.98065 DYNA PROP> 20.30370 -403.26255 260.94414 2.76695 61.83356 DYNA INTERN> 73.40633 93.04570 0.00000 38.11661 34.67569 DYNA EXTERN> -143.63118 -490.62625 0.00000 -265.30921 0.00000 DYNA PRESS> 0.00000 -41.22237 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 -405.19707 251.90729 -657.10436 305.09149 DYNA PROP> 22.35193 -403.26226 259.39485 1.93481 -14.37288 DYNA INTERN> 87.30093 96.23417 0.00000 39.70848 34.86374 DYNA EXTERN> -168.51498 -479.03277 0.00000 -267.66393 0.00000 DYNA PRESS> 0.00000 9.58192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.60704 242.53735 -648.14439 293.74331 AVER PROP> 21.23741 -403.25767 249.58554 2.34937 262.81525 AVER INTERN> 81.48500 106.26606 0.00000 34.62461 38.46206 AVER EXTERN> -158.16283 -482.83234 0.00000 -267.98695 0.00000 AVER PRESS> 0.00000 -175.21016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1602.00000 0.39259 9.16071 9.39973 11.09478 FLUC PROP> 0.70284 0.08328 8.91531 0.41788 291.12400 FLUC INTERN> 6.65589 7.37022 0.00000 4.02926 4.46790 FLUC EXTERN> 6.63860 6.94885 0.00000 1.72935 0.00000 FLUC PRESS> 0.00000 194.08266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.44659281E-05 -4.44659281E-05 E AT STEP 0 : -403.23541 -403.23541 CORR. COEFFICIENT : -0.15413790 -0.15413790 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19707 251.90729 -657.10436 305.09149 DYNA PROP> 22.35193 -403.89175 259.39485 1.30532 -14.37288 DYNA INTERN> 87.30093 96.23417 0.00000 39.70848 34.86374 DYNA EXTERN> -168.51498 -479.03277 0.00000 -267.66393 0.00000 DYNA PRESS> 0.00000 9.58192 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 -405.18842 236.47230 -641.66072 286.39777 DYNA PROP> 22.28011 -403.23697 243.89450 1.95145 333.29373 DYNA INTERN> 96.50027 104.23438 0.00000 33.67441 33.97057 DYNA EXTERN> -150.00863 -494.15486 0.00000 -265.87686 0.00000 DYNA PRESS> 0.00000 -222.19582 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 -404.78138 231.37956 -636.16094 280.22982 DYNA PROP> 22.12472 -403.15203 239.09857 1.62935 417.40101 DYNA INTERN> 93.20768 104.38497 0.00000 37.60671 33.13881 DYNA EXTERN> -159.87967 -476.59139 0.00000 -268.02804 0.00000 DYNA PRESS> 0.00000 -278.26734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78138 231.37956 -636.16094 280.22982 DYNA PROP> 22.12472 -401.49966 239.09857 3.28172 417.40101 DYNA INTERN> 93.20768 104.38497 0.00000 37.60671 33.13881 DYNA EXTERN> -159.87967 -476.59139 0.00000 -268.02804 0.00000 DYNA PRESS> 0.00000 -278.26734 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 -405.55528 243.13695 -648.69224 294.46951 DYNA PROP> 20.95096 -402.93564 250.00226 2.61964 11.05308 DYNA INTERN> 79.12592 103.93181 0.00000 34.53552 34.75856 DYNA EXTERN> -148.30558 -485.59553 0.00000 -267.14293 0.00000 DYNA PRESS> 0.00000 -7.36872 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 -405.41043 236.68591 -642.09633 286.65648 DYNA PROP> 20.98657 -403.02329 243.74774 2.38714 936.44097 DYNA INTERN> 86.15451 112.17067 0.00000 44.33974 37.52351 DYNA EXTERN> -165.57863 -489.13636 0.00000 -267.56977 0.00000 DYNA PRESS> 0.00000 -624.29398 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> 801400 1602.80000 -405.41043 236.68591 -642.09633 286.65648 DYNA PROP> 20.98657 -405.64791 243.74774 -0.23748 936.44097 DYNA INTERN> 86.15451 112.17067 0.00000 44.33974 37.52351 DYNA EXTERN> -165.57863 -489.13636 0.00000 -267.56977 0.00000 DYNA PRESS> 0.00000 -624.29398 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 -405.56637 247.85269 -653.41905 300.18085 DYNA PROP> 20.96453 -403.27553 254.89383 2.29084 465.89458 DYNA INTERN> 77.90317 112.62879 0.00000 31.41518 38.59358 DYNA EXTERN> -159.30678 -486.11185 0.00000 -268.54115 0.00000 DYNA PRESS> 0.00000 -310.59638 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 -405.55183 239.29074 -644.84257 289.81126 DYNA PROP> 20.91593 -403.33852 246.34817 2.21331 -356.58475 DYNA INTERN> 80.06096 102.69381 0.00000 37.60374 32.81370 DYNA EXTERN> -148.98302 -476.68870 0.00000 -272.34307 0.00000 DYNA PRESS> 0.00000 237.72317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55183 239.29074 -644.84257 289.81126 DYNA PROP> 20.91593 -406.00285 246.34817 -0.45102 -356.58475 DYNA INTERN> 80.06096 102.69381 0.00000 37.60374 32.81370 DYNA EXTERN> -148.98302 -476.68870 0.00000 -272.34307 0.00000 DYNA PRESS> 0.00000 237.72317 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 -405.17932 239.51941 -644.69873 290.08821 DYNA PROP> 21.42073 -403.38648 246.93045 1.79284 -476.44059 DYNA INTERN> 73.67801 106.13154 0.00000 35.40737 35.85183 DYNA EXTERN> -148.33988 -478.85095 0.00000 -268.57665 0.00000 DYNA PRESS> 0.00000 317.62706 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 -405.51904 237.10717 -642.62621 287.16668 DYNA PROP> 21.22339 -403.38276 244.33909 2.13628 587.96913 DYNA INTERN> 84.14422 114.82808 0.00000 32.44209 34.59087 DYNA EXTERN> -159.55160 -479.77945 0.00000 -269.30042 0.00000 DYNA PRESS> 0.00000 -391.97942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51904 237.10717 -642.62621 287.16668 DYNA PROP> 21.22339 -401.46282 244.33909 4.05622 587.96913 DYNA INTERN> 84.14422 114.82808 0.00000 32.44209 34.59087 DYNA EXTERN> -159.55160 -479.77945 0.00000 -269.30042 0.00000 DYNA PRESS> 0.00000 -391.97942 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 -405.45623 251.77864 -657.23488 304.93569 DYNA PROP> 20.38648 -403.11866 259.04876 2.33757 456.51414 DYNA INTERN> 72.53210 117.92054 0.00000 27.10030 31.91416 DYNA EXTERN> -160.71417 -481.10388 0.00000 -264.88393 0.00000 DYNA PRESS> 0.00000 -304.34276 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 -404.69943 245.29465 -649.99409 297.08275 DYNA PROP> 21.78207 -403.02899 252.97766 1.67045 134.34177 DYNA INTERN> 83.46298 104.75221 0.00000 30.85865 36.50576 DYNA EXTERN> -154.09800 -491.50272 0.00000 -259.97296 0.00000 DYNA PRESS> 0.00000 -89.56118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.53646 242.50347 -648.03993 293.70228 AVER PROP> 21.03048 -403.19145 249.53795 2.34502 253.00233 AVER INTERN> 79.82929 108.23222 0.00000 35.07160 34.68458 AVER EXTERN> -156.05619 -482.09613 0.00000 -267.70531 0.00000 AVER PRESS> 0.00000 -168.66822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1604.00000 0.45420 8.78121 9.08370 10.63516 FLUC PROP> 0.75710 0.15820 8.50260 0.47140 275.55014 FLUC INTERN> 7.02107 7.44813 0.00000 3.73636 3.87698 FLUC EXTERN> 6.68101 5.93507 0.00000 2.71697 0.00000 FLUC PRESS> 0.00000 183.70010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.47316857E-04 -1.47316857E-04 E AT STEP 0 : -403.11771 -403.11771 CORR. COEFFICIENT : -0.26882316 -0.26882316 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69943 245.29465 -649.99409 297.08275 DYNA PROP> 21.78207 -402.06499 252.97766 2.63444 134.34177 DYNA INTERN> 83.46298 104.75221 0.00000 30.85865 36.50576 DYNA EXTERN> -154.09800 -491.50272 0.00000 -259.97296 0.00000 DYNA PRESS> 0.00000 -89.56118 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 -405.39135 240.35281 -645.74416 291.09756 DYNA PROP> 20.37857 -403.24778 247.58909 2.14357 545.26218 DYNA INTERN> 74.86214 105.98805 0.00000 39.80629 43.16889 DYNA EXTERN> -158.44745 -486.51087 0.00000 -264.61120 0.00000 DYNA PRESS> 0.00000 -363.50812 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 -406.46277 257.82819 -664.29096 312.26244 DYNA PROP> 18.58622 -403.23850 263.89541 3.22427 684.75023 DYNA INTERN> 68.50633 100.53252 0.00000 35.61869 33.50292 DYNA EXTERN> -151.86561 -480.91834 0.00000 -269.66746 0.00000 DYNA PRESS> 0.00000 -456.50015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.46277 257.82819 -664.29096 312.26244 DYNA PROP> 18.58622 -405.17426 263.89541 1.28851 684.75023 DYNA INTERN> 68.50633 100.53252 0.00000 35.61869 33.50292 DYNA EXTERN> -151.86561 -480.91834 0.00000 -269.66746 0.00000 DYNA PRESS> 0.00000 -456.50015 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 -405.70311 234.10147 -639.80458 283.52640 DYNA PROP> 20.63332 -403.16243 240.89052 2.54068 501.70789 DYNA INTERN> 87.24528 92.65161 0.00000 41.09651 36.00865 DYNA EXTERN> -140.62909 -487.11824 0.00000 -269.05930 0.00000 DYNA PRESS> 0.00000 -334.47193 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 -405.34420 233.88047 -639.22467 283.25874 DYNA PROP> 20.99866 -403.28592 240.97484 2.05828 16.76832 DYNA INTERN> 85.83097 106.41835 0.00000 34.41141 37.02545 DYNA EXTERN> -147.88126 -486.77547 0.00000 -268.25411 0.00000 DYNA PRESS> 0.00000 -11.17888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34420 233.88047 -639.22467 283.25874 DYNA PROP> 20.99866 -402.57995 240.97484 2.76425 16.76832 DYNA INTERN> 85.83097 106.41835 0.00000 34.41141 37.02545 DYNA EXTERN> -147.88126 -486.77547 0.00000 -268.25411 0.00000 DYNA PRESS> 0.00000 -11.17888 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 -405.55006 246.28793 -651.83799 298.28574 DYNA PROP> 20.32471 -403.15053 253.11161 2.39953 -15.10126 DYNA INTERN> 72.51453 105.40670 0.00000 34.51566 34.42639 DYNA EXTERN> -150.78514 -480.75772 0.00000 -267.15841 0.00000 DYNA PRESS> 0.00000 10.06751 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 -405.10544 239.70924 -644.81468 290.31811 DYNA PROP> 21.16543 -403.15308 246.71658 1.95236 651.20771 DYNA INTERN> 83.00475 116.77689 0.00000 35.26486 28.45761 DYNA EXTERN> -170.42331 -467.94896 0.00000 -269.94651 0.00000 DYNA PRESS> 0.00000 -434.13847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.10544 239.70924 -644.81468 290.31811 DYNA PROP> 21.16543 -402.57915 246.71658 2.52629 651.20771 DYNA INTERN> 83.00475 116.77689 0.00000 35.26486 28.45761 DYNA EXTERN> -170.42331 -467.94896 0.00000 -269.94651 0.00000 DYNA PRESS> 0.00000 -434.13847 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 -405.39347 234.26386 -639.65733 283.72307 DYNA PROP> 20.97571 -403.07693 241.00274 2.31654 536.42012 DYNA INTERN> 86.24557 105.65636 0.00000 43.24465 28.19115 DYNA EXTERN> -150.93091 -484.86826 0.00000 -267.19590 0.00000 DYNA PRESS> 0.00000 -357.61341 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 -405.77897 246.82105 -652.60003 298.93141 DYNA PROP> 20.33062 -403.08151 253.14222 2.69747 345.78600 DYNA INTERN> 70.47846 114.30159 0.00000 40.54367 34.75835 DYNA EXTERN> -160.82317 -483.61055 0.00000 -268.24838 0.00000 DYNA PRESS> 0.00000 -230.52400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.77897 246.82105 -652.60003 298.93141 DYNA PROP> 20.33062 -402.48395 253.14222 3.29503 345.78600 DYNA INTERN> 70.47846 114.30159 0.00000 40.54367 34.75835 DYNA EXTERN> -160.82317 -483.61055 0.00000 -268.24838 0.00000 DYNA PRESS> 0.00000 -230.52400 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 -405.74342 247.10260 -652.84602 299.27241 DYNA PROP> 20.08115 -403.11871 253.48681 2.62471 -31.12856 DYNA INTERN> 67.76317 104.75813 0.00000 44.10250 38.41322 DYNA EXTERN> -150.74307 -488.38676 0.00000 -268.75321 0.00000 DYNA PRESS> 0.00000 20.75237 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 -405.74492 251.77272 -657.51764 304.92851 DYNA PROP> 20.00604 -402.83701 258.05574 2.90791 -165.58170 DYNA INTERN> 71.04970 103.52746 0.00000 41.36571 34.35145 DYNA EXTERN> -149.50501 -494.70716 0.00000 -263.59978 0.00000 DYNA PRESS> 0.00000 110.38780 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 1606.00000 -405.43733 243.31314 -648.75048 294.68290 AVER PROP> 20.74097 -403.14973 250.17360 2.28760 261.09036 AVER INTERN> 77.68612 106.43935 0.00000 37.30074 35.67254 AVER EXTERN> -154.87068 -483.51744 0.00000 -267.46110 0.00000 AVER PRESS> 0.00000 -174.06024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1606.00000 0.39004 8.77138 9.00764 10.62325 FLUC PROP> 0.62059 0.10990 8.56943 0.40685 274.86416 FLUC INTERN> 6.32036 7.03960 0.00000 4.70687 4.96385 FLUC EXTERN> 6.83505 5.28646 0.00000 2.32139 0.00000 FLUC PRESS> 0.00000 183.24278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01412282E-04 2.01412282E-04 E AT STEP 0 : -403.25054 -403.25054 CORR. COEFFICIENT : 0.52902741 0.52902741 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.74492 251.77272 -657.51764 304.92851 DYNA PROP> 20.00604 -403.67262 258.05574 2.07230 -165.58170 DYNA INTERN> 71.04970 103.52746 0.00000 41.36571 34.35145 DYNA EXTERN> -149.50501 -494.70716 0.00000 -263.59978 0.00000 DYNA PRESS> 0.00000 110.38780 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 -404.89984 227.46670 -632.36655 275.49086 DYNA PROP> 20.68810 -402.87756 234.42802 2.02228 179.93992 DYNA INTERN> 82.54574 103.36318 0.00000 36.82223 42.53544 DYNA EXTERN> -160.70774 -475.50476 0.00000 -261.42064 0.00000 DYNA PRESS> 0.00000 -119.95994 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 -404.78006 242.73335 -647.51341 293.98069 DYNA PROP> 21.06372 -402.82109 249.82432 1.95897 -28.01268 DYNA INTERN> 71.21349 98.33985 0.00000 42.61793 43.18039 DYNA EXTERN> -154.62007 -487.81659 0.00000 -260.42840 0.00000 DYNA PRESS> 0.00000 18.67512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78006 242.73335 -647.51341 293.98069 DYNA PROP> 21.06372 -405.10415 249.82432 -0.32410 -28.01268 DYNA INTERN> 71.21349 98.33985 0.00000 42.61793 43.18039 DYNA EXTERN> -154.62007 -487.81659 0.00000 -260.42840 0.00000 DYNA PRESS> 0.00000 18.67512 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 -404.73645 243.08330 -647.81975 294.40453 DYNA PROP> 21.70920 -402.92547 250.34877 1.81098 746.66013 DYNA INTERN> 95.88980 105.75308 0.00000 40.07387 33.83995 DYNA EXTERN> -166.82128 -492.76277 0.00000 -263.79240 0.00000 DYNA PRESS> 0.00000 -497.77342 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 -404.70913 231.50686 -636.21600 280.38400 DYNA PROP> 21.10404 -402.92788 238.66088 1.78126 -175.90692 DYNA INTERN> 79.37501 108.54219 0.00000 48.08888 35.61013 DYNA EXTERN> -150.98440 -492.69528 0.00000 -264.15253 0.00000 DYNA PRESS> 0.00000 117.27128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.70913 231.50686 -636.21600 280.38400 DYNA PROP> 21.10404 -399.29311 238.66088 5.41603 -175.90692 DYNA INTERN> 79.37501 108.54219 0.00000 48.08888 35.61013 DYNA EXTERN> -150.98440 -492.69528 0.00000 -264.15253 0.00000 DYNA PRESS> 0.00000 117.27128 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 -405.59151 244.83126 -650.42278 296.52153 DYNA PROP> 20.94743 -403.13747 251.47374 2.45404 59.43356 DYNA INTERN> 79.49948 94.40629 0.00000 45.69651 37.13167 DYNA EXTERN> -163.86542 -476.58523 0.00000 -266.70608 0.00000 DYNA PRESS> 0.00000 -39.62237 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 -405.97001 248.04803 -654.01804 300.41744 DYNA PROP> 20.14793 -402.94601 254.42287 3.02400 564.49055 DYNA INTERN> 74.48175 112.26320 0.00000 39.52729 35.65577 DYNA EXTERN> -166.01323 -485.57112 0.00000 -264.36170 0.00000 DYNA PRESS> 0.00000 -376.32703 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97001 248.04803 -654.01804 300.41744 DYNA PROP> 20.14793 -400.86384 254.42287 5.10616 564.49055 DYNA INTERN> 74.48175 112.26320 0.00000 39.52729 35.65577 DYNA EXTERN> -166.01323 -485.57112 0.00000 -264.36170 0.00000 DYNA PRESS> 0.00000 -376.32703 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 -406.09549 253.86736 -659.96285 307.46539 DYNA PROP> 20.25303 -403.03109 260.06061 3.06440 285.77380 DYNA INTERN> 78.69663 91.36281 0.00000 36.75996 35.68862 DYNA EXTERN> -162.72410 -471.84671 0.00000 -267.90006 0.00000 DYNA PRESS> 0.00000 -190.51587 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 -405.00116 237.63394 -642.63510 287.80466 DYNA PROP> 21.83920 -403.15350 245.15281 1.84766 496.88126 DYNA INTERN> 86.60793 104.17928 0.00000 41.88180 36.28049 DYNA EXTERN> -159.01942 -481.36516 0.00000 -271.20000 0.00000 DYNA PRESS> 0.00000 -331.25417 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> 803800 1607.60000 -405.00116 237.63394 -642.63510 287.80466 DYNA PROP> 21.83920 -402.32693 245.15281 2.67422 496.88126 DYNA INTERN> 86.60793 104.17928 0.00000 41.88180 36.28049 DYNA EXTERN> -159.01942 -481.36516 0.00000 -271.20000 0.00000 DYNA PRESS> 0.00000 -331.25417 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 -405.42359 243.31977 -648.74336 294.69092 DYNA PROP> 20.34972 -403.12019 250.13802 2.30339 287.43307 DYNA INTERN> 71.37345 110.67738 0.00000 35.59599 33.75566 DYNA EXTERN> -149.84194 -478.70606 0.00000 -271.59783 0.00000 DYNA PRESS> 0.00000 -191.62205 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 -404.67531 241.12558 -645.80089 292.03348 DYNA PROP> 22.00687 -403.11939 248.58013 1.55592 -14.61148 DYNA INTERN> 88.97778 97.11179 0.00000 36.00615 33.71599 DYNA EXTERN> -159.38023 -471.67090 0.00000 -270.56146 0.00000 DYNA PRESS> 0.00000 9.74099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.26951 242.11375 -647.38326 293.23028 AVER PROP> 20.90106 -402.97820 248.98819 2.29131 240.40098 AVER INTERN> 79.17005 105.92121 0.00000 39.50548 36.38582 AVER EXTERN> -160.92049 -481.64971 0.00000 -265.79562 0.00000 AVER PRESS> 0.00000 -160.26732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1608.00000 0.40125 8.37665 8.63907 10.14518 FLUC PROP> 0.63857 0.13268 8.15944 0.40713 242.99407 FLUC INTERN> 6.08152 7.45994 0.00000 4.27410 4.39215 FLUC EXTERN> 5.82717 7.46257 0.00000 3.89841 0.00000 FLUC PRESS> 0.00000 161.99605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.66873719E-04 -3.66873719E-04 E AT STEP 0 : -402.79458 -402.79458 CORR. COEFFICIENT : -0.79820283 -0.79820283 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.67531 241.12558 -645.80089 292.03348 DYNA PROP> 22.00687 -400.49198 248.58013 4.18333 -14.61148 DYNA INTERN> 88.97778 97.11179 0.00000 36.00615 33.71599 DYNA EXTERN> -159.38023 -471.67090 0.00000 -270.56146 0.00000 DYNA PRESS> 0.00000 9.74099 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 -405.37582 251.71104 -657.08686 304.85381 DYNA PROP> 20.57274 -402.94110 258.27202 2.43472 326.03461 DYNA INTERN> 73.22170 100.23580 0.00000 38.91112 36.62945 DYNA EXTERN> -162.19412 -472.40070 0.00000 -271.49011 0.00000 DYNA PRESS> 0.00000 -217.35641 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 -405.30292 240.06135 -645.36428 290.74457 DYNA PROP> 20.76911 -402.77836 246.59870 2.52456 641.73829 DYNA INTERN> 84.57734 97.44034 0.00000 40.55863 37.30842 DYNA EXTERN> -168.16844 -470.02586 0.00000 -267.05471 0.00000 DYNA PRESS> 0.00000 -427.82553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30292 240.06135 -645.36428 290.74457 DYNA PROP> 20.76911 -400.20406 246.59870 5.09886 641.73829 DYNA INTERN> 84.57734 97.44034 0.00000 40.55863 37.30842 DYNA EXTERN> -168.16844 -470.02586 0.00000 -267.05471 0.00000 DYNA PRESS> 0.00000 -427.82553 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 -405.33108 243.83884 -649.16992 295.31958 DYNA PROP> 20.98842 -402.90745 250.46130 2.42363 55.23029 DYNA INTERN> 73.50114 116.61255 0.00000 36.94016 36.83723 DYNA EXTERN> -165.85580 -480.54965 0.00000 -266.65556 0.00000 DYNA PRESS> 0.00000 -36.82020 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 -404.39085 250.22373 -654.61459 303.05249 DYNA PROP> 22.59496 -402.98316 257.95556 1.40770 -107.74088 DYNA INTERN> 82.82761 110.79197 0.00000 31.59698 41.21679 DYNA EXTERN> -167.37256 -488.78192 0.00000 -264.89345 0.00000 DYNA PRESS> 0.00000 71.82726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.39085 250.22373 -654.61459 303.05249 DYNA PROP> 22.59496 -402.29898 257.95556 2.09187 -107.74088 DYNA INTERN> 82.82761 110.79197 0.00000 31.59698 41.21679 DYNA EXTERN> -167.37256 -488.78192 0.00000 -264.89345 0.00000 DYNA PRESS> 0.00000 71.82726 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 -405.63034 239.37000 -645.00034 289.90726 DYNA PROP> 20.85929 -403.08145 246.19671 2.54889 510.51070 DYNA INTERN> 79.30015 104.90253 0.00000 44.25986 41.76374 DYNA EXTERN> -154.17856 -489.28279 0.00000 -271.76527 0.00000 DYNA PRESS> 0.00000 -340.34046 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 -405.16792 249.65615 -654.82408 302.36508 DYNA PROP> 21.45819 -402.89875 256.87485 2.26918 397.37467 DYNA INTERN> 80.09306 111.77845 0.00000 39.92342 32.10390 DYNA EXTERN> -164.98628 -490.00790 0.00000 -263.72872 0.00000 DYNA PRESS> 0.00000 -264.91644 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> 804600 1609.20000 -405.16792 249.65615 -654.82408 302.36508 DYNA PROP> 21.45819 -405.34829 256.87485 -0.18037 397.37467 DYNA INTERN> 80.09306 111.77845 0.00000 39.92342 32.10390 DYNA EXTERN> -164.98628 -490.00790 0.00000 -263.72872 0.00000 DYNA PRESS> 0.00000 -264.91644 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 -405.50406 249.52925 -655.03331 302.21139 DYNA PROP> 20.94959 -402.71214 256.45593 2.79192 -120.37529 DYNA INTERN> 75.40539 112.49449 0.00000 27.78002 41.52689 DYNA EXTERN> -160.69145 -489.92625 0.00000 -261.62241 0.00000 DYNA PRESS> 0.00000 80.25020 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 -405.13048 237.19667 -642.32715 287.27508 DYNA PROP> 22.24477 -403.01979 244.72228 2.11069 488.96642 DYNA INTERN> 84.91538 117.93051 0.00000 40.57846 33.42212 DYNA EXTERN> -173.80760 -475.76948 0.00000 -269.59655 0.00000 DYNA PRESS> 0.00000 -325.97761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.13048 237.19667 -642.32715 287.27508 DYNA PROP> 22.24477 -405.48608 244.72228 -0.35560 488.96642 DYNA INTERN> 84.91538 117.93051 0.00000 40.57846 33.42212 DYNA EXTERN> -173.80760 -475.76948 0.00000 -269.59655 0.00000 DYNA PRESS> 0.00000 -325.97761 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 -405.50639 236.55341 -642.05980 286.49601 DYNA PROP> 21.63871 -403.00993 243.94832 2.49646 -54.32774 DYNA INTERN> 82.44290 111.46507 0.00000 36.16952 28.68258 DYNA EXTERN> -151.83220 -480.71219 0.00000 -268.27548 0.00000 DYNA PRESS> 0.00000 36.21850 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 -405.70741 245.94202 -651.64943 297.86680 DYNA PROP> 21.69949 -403.17482 253.15713 2.53259 602.91838 DYNA INTERN> 87.51434 103.88440 0.00000 36.36022 30.75957 DYNA EXTERN> -172.61969 -466.93078 0.00000 -270.61750 0.00000 DYNA PRESS> 0.00000 -401.94559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.29711 245.39410 -650.69120 297.20319 AVER PROP> 21.26441 -402.95576 252.42014 2.34134 237.87458 AVER INTERN> 80.96379 105.60361 0.00000 37.27237 35.41995 AVER EXTERN> -159.25599 -483.31790 0.00000 -267.37703 0.00000 AVER PRESS> 0.00000 -158.58305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1610.00000 0.44411 8.89633 9.15861 10.77458 FLUC PROP> 0.80928 0.11214 8.67595 0.47307 293.45637 FLUC INTERN> 6.99673 6.84263 0.00000 3.87747 4.16595 FLUC EXTERN> 7.49056 9.28179 0.00000 3.20863 0.00000 FLUC PRESS> 0.00000 195.63758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.63056183E-06 -4.63056183E-06 E AT STEP 0 : -402.95345 -402.95345 CORR. COEFFICIENT : -1.19201299E-02 -1.19201299E-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 -405.70741 245.94202 -651.64943 297.86680 DYNA PROP> 21.69949 -404.89243 253.15713 0.81498 602.91838 DYNA INTERN> 87.51434 103.88440 0.00000 36.36022 30.75957 DYNA EXTERN> -172.61969 -466.93078 0.00000 -270.61750 0.00000 DYNA PRESS> 0.00000 -401.94559 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 -406.29387 258.11467 -664.40854 312.60941 DYNA PROP> 20.51776 -403.13526 264.79552 3.15862 618.84543 DYNA INTERN> 73.89512 107.84425 0.00000 36.66794 39.26012 DYNA EXTERN> -171.27312 -479.27719 0.00000 -271.52567 0.00000 DYNA PRESS> 0.00000 -412.56362 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 -405.90131 258.41596 -664.31728 312.97432 DYNA PROP> 20.36351 -403.14798 265.26088 2.75333 285.87511 DYNA INTERN> 65.29645 110.99248 0.00000 27.77669 43.79009 DYNA EXTERN> -153.62866 -489.48218 0.00000 -269.06215 0.00000 DYNA PRESS> 0.00000 -190.58341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.90131 258.41596 -664.31728 312.97432 DYNA PROP> 20.36351 -405.42532 265.26088 0.47599 285.87511 DYNA INTERN> 65.29645 110.99248 0.00000 27.77669 43.79009 DYNA EXTERN> -153.62866 -489.48218 0.00000 -269.06215 0.00000 DYNA PRESS> 0.00000 -190.58341 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 -405.67198 243.08296 -648.75494 294.40411 DYNA PROP> 20.87058 -402.93723 249.69426 2.73475 850.69107 DYNA INTERN> 90.01693 113.89249 0.00000 34.80357 30.39229 DYNA EXTERN> -162.43529 -485.72689 0.00000 -269.69803 0.00000 DYNA PRESS> 0.00000 -567.12738 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 -405.25294 238.68647 -643.93942 289.07941 DYNA PROP> 21.04507 -403.02488 245.58005 2.22806 1.68575 DYNA INTERN> 74.17546 115.42043 0.00000 35.98891 41.84433 DYNA EXTERN> -161.08496 -481.64322 0.00000 -268.64036 0.00000 DYNA PRESS> 0.00000 -1.12383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25294 238.68647 -643.93942 289.07941 DYNA PROP> 21.04507 -405.00744 245.58005 0.24551 1.68575 DYNA INTERN> 74.17546 115.42043 0.00000 35.98891 41.84433 DYNA EXTERN> -161.08496 -481.64322 0.00000 -268.64036 0.00000 DYNA PRESS> 0.00000 -1.12383 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 -405.27630 239.46542 -644.74172 290.02282 DYNA PROP> 21.25445 -403.01216 246.41545 2.26414 -184.99703 DYNA INTERN> 81.05548 111.20364 0.00000 42.14633 31.74088 DYNA EXTERN> -156.02528 -490.58782 0.00000 -264.27496 0.00000 DYNA PRESS> 0.00000 123.33135 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 -405.24397 248.10037 -653.34434 300.48083 DYNA PROP> 20.74866 -403.03417 255.09127 2.20980 686.69986 DYNA INTERN> 77.51555 111.88253 0.00000 38.50067 42.81447 DYNA EXTERN> -158.38431 -500.10639 0.00000 -265.56687 0.00000 DYNA PRESS> 0.00000 -457.79990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24397 248.10037 -653.34434 300.48083 DYNA PROP> 20.74866 -404.85860 255.09127 0.38537 686.69986 DYNA INTERN> 77.51555 111.88253 0.00000 38.50067 42.81447 DYNA EXTERN> -158.38431 -500.10639 0.00000 -265.56687 0.00000 DYNA PRESS> 0.00000 -457.79990 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 -405.22121 236.99728 -642.21850 287.03359 DYNA PROP> 21.18356 -403.02635 244.04868 2.19486 275.07989 DYNA INTERN> 80.60043 116.83627 0.00000 33.71635 36.23134 DYNA EXTERN> -158.05659 -487.48670 0.00000 -264.05959 0.00000 DYNA PRESS> 0.00000 -183.38659 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 -405.23443 253.56309 -658.79753 307.09688 DYNA PROP> 21.54953 -402.95475 260.70823 2.27968 493.24261 DYNA INTERN> 84.03610 104.87573 0.00000 33.85369 32.65753 DYNA EXTERN> -158.66933 -488.04548 0.00000 -267.50576 0.00000 DYNA PRESS> 0.00000 -328.82841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.23443 253.56309 -658.79753 307.09688 DYNA PROP> 21.54953 -402.38535 260.70823 2.84908 493.24261 DYNA INTERN> 84.03610 104.87573 0.00000 33.85369 32.65753 DYNA EXTERN> -158.66933 -488.04548 0.00000 -267.50576 0.00000 DYNA PRESS> 0.00000 -328.82841 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 -405.89283 253.35762 -659.25045 306.84803 DYNA PROP> 20.53753 -403.13008 259.89049 2.76275 353.50022 DYNA INTERN> 76.18356 102.31283 0.00000 43.81206 27.79064 DYNA EXTERN> -151.47128 -490.24484 0.00000 -267.63342 0.00000 DYNA PRESS> 0.00000 -235.66681 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 -404.99005 235.87299 -640.86304 285.67193 DYNA PROP> 21.98212 -403.27822 243.23168 1.71183 379.89555 DYNA INTERN> 94.45409 111.52681 0.00000 37.39288 35.99947 DYNA EXTERN> -166.29730 -484.88834 0.00000 -269.05066 0.00000 DYNA PRESS> 0.00000 -253.26370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.40186 244.38330 -649.78516 295.97899 AVER PROP> 21.14866 -403.06473 251.39401 2.33713 246.32724 AVER INTERN> 81.20685 109.29274 0.00000 35.39564 36.73159 AVER EXTERN> -157.61263 -487.41611 0.00000 -267.38324 0.00000 AVER PRESS> 0.00000 -164.21816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1612.00000 0.38647 8.21120 8.44061 9.94480 FLUC PROP> 0.62448 0.10487 7.97371 0.39780 265.41491 FLUC INTERN> 6.29047 6.26321 0.00000 3.93554 4.49269 FLUC EXTERN> 7.04183 6.99228 0.00000 2.35481 0.00000 FLUC PRESS> 0.00000 176.94327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.83672493E-05 4.83672493E-05 E AT STEP 0 : -403.08894 -403.08894 CORR. COEFFICIENT : 0.13314069 0.13314069 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99005 235.87299 -640.86304 285.67193 DYNA PROP> 21.98212 -402.58709 243.23168 2.40296 379.89555 DYNA INTERN> 94.45409 111.52681 0.00000 37.39288 35.99947 DYNA EXTERN> -166.29730 -484.88834 0.00000 -269.05066 0.00000 DYNA PRESS> 0.00000 -253.26370 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 -405.77476 240.24763 -646.02239 290.97017 DYNA PROP> 20.63151 -403.23503 246.91971 2.53974 287.75647 DYNA INTERN> 79.21760 118.12229 0.00000 31.44654 36.48931 DYNA EXTERN> -161.82559 -478.69746 0.00000 -270.77508 0.00000 DYNA PRESS> 0.00000 -191.83765 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 -405.51948 250.16778 -655.68726 302.98473 DYNA PROP> 20.82695 -403.29114 256.84729 2.22834 29.02740 DYNA INTERN> 79.30915 110.54656 0.00000 30.03443 41.97418 DYNA EXTERN> -170.31605 -475.33510 0.00000 -271.90044 0.00000 DYNA PRESS> 0.00000 -19.35160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51948 250.16778 -655.68726 302.98473 DYNA PROP> 20.82695 -404.81669 256.84729 0.70279 29.02740 DYNA INTERN> 79.30915 110.54656 0.00000 30.03443 41.97418 DYNA EXTERN> -170.31605 -475.33510 0.00000 -271.90044 0.00000 DYNA PRESS> 0.00000 -19.35160 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 -405.38383 249.57735 -654.96118 302.26965 DYNA PROP> 20.56575 -403.21117 256.46209 2.17266 377.29581 DYNA INTERN> 78.37763 103.37735 0.00000 34.96855 40.91244 DYNA EXTERN> -166.69587 -476.85751 0.00000 -269.04377 0.00000 DYNA PRESS> 0.00000 -251.53054 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 -405.49647 242.86209 -648.35856 294.13661 DYNA PROP> 21.14129 -403.15205 249.61537 2.34442 158.91551 DYNA INTERN> 86.42635 107.54102 0.00000 39.07287 30.48873 DYNA EXTERN> -162.04598 -483.90370 0.00000 -265.93787 0.00000 DYNA PRESS> 0.00000 -105.94367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.49647 242.86209 -648.35856 294.13661 DYNA PROP> 21.14129 -403.51273 249.61537 1.98374 158.91551 DYNA INTERN> 86.42635 107.54102 0.00000 39.07287 30.48873 DYNA EXTERN> -162.04598 -483.90370 0.00000 -265.93787 0.00000 DYNA PRESS> 0.00000 -105.94367 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 -404.81193 235.39352 -640.20546 285.09124 DYNA PROP> 21.64464 -403.10848 242.83098 1.70345 -12.97765 DYNA INTERN> 79.35873 121.62115 0.00000 41.41949 36.13572 DYNA EXTERN> -167.55180 -483.94398 0.00000 -267.24478 0.00000 DYNA PRESS> 0.00000 8.65176 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 -404.90833 246.71397 -651.62230 298.80172 DYNA PROP> 21.03491 -403.16025 254.02750 1.74807 291.19827 DYNA INTERN> 78.26264 107.11979 0.00000 36.70342 39.64172 DYNA EXTERN> -168.04391 -474.81600 0.00000 -270.48996 0.00000 DYNA PRESS> 0.00000 -194.13218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90833 246.71397 -651.62230 298.80172 DYNA PROP> 21.03491 -402.94703 254.02750 1.96130 291.19827 DYNA INTERN> 78.26264 107.11979 0.00000 36.70342 39.64172 DYNA EXTERN> -168.04391 -474.81600 0.00000 -270.48996 0.00000 DYNA PRESS> 0.00000 -194.13218 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 -405.56920 234.55028 -640.11949 284.06997 DYNA PROP> 20.16260 -402.98476 241.14658 2.58444 729.94163 DYNA INTERN> 84.68690 107.74136 0.00000 37.27257 38.45882 DYNA EXTERN> -154.89098 -486.74378 0.00000 -266.64437 0.00000 DYNA PRESS> 0.00000 -486.62775 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 -405.66021 246.40431 -652.06451 298.42668 DYNA PROP> 20.54519 -403.04282 252.80629 2.61739 -224.82708 DYNA INTERN> 75.20463 101.85500 0.00000 37.59603 38.13207 DYNA EXTERN> -157.21502 -482.71849 0.00000 -264.91873 0.00000 DYNA PRESS> 0.00000 149.88472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66021 246.40431 -652.06451 298.42668 DYNA PROP> 20.54519 -402.73298 252.80629 2.92722 -224.82708 DYNA INTERN> 75.20463 101.85500 0.00000 37.59603 38.13207 DYNA EXTERN> -157.21502 -482.71849 0.00000 -264.91873 0.00000 DYNA PRESS> 0.00000 149.88472 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 -405.64834 235.12884 -640.77718 284.77067 DYNA PROP> 20.20835 -403.11245 241.61774 2.53589 188.29775 DYNA INTERN> 75.29787 107.90787 0.00000 35.99976 38.78262 DYNA EXTERN> -150.66884 -476.94451 0.00000 -271.15196 0.00000 DYNA PRESS> 0.00000 -125.53184 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 -405.25384 251.97758 -657.23141 305.17662 DYNA PROP> 20.99398 -403.02016 258.74225 2.23367 835.94232 DYNA INTERN> 86.76684 112.20123 0.00000 28.93181 38.03211 DYNA EXTERN> -172.27889 -480.09736 0.00000 -270.78717 0.00000 DYNA PRESS> 0.00000 -557.29488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.41700 244.64660 -650.06361 296.29788 AVER PROP> 20.87038 -403.15299 251.43762 2.26401 265.37835 AVER INTERN> 80.16373 108.37415 0.00000 34.99177 36.98454 AVER EXTERN> -159.78885 -482.40672 0.00000 -268.38223 0.00000 AVER PRESS> 0.00000 -176.91890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1614.00000 0.39287 8.81434 9.06320 10.67528 FLUC PROP> 0.64585 0.09176 8.56760 0.41807 260.40232 FLUC INTERN> 6.12365 6.52416 0.00000 4.17039 4.30956 FLUC EXTERN> 6.99303 6.69832 0.00000 2.46633 0.00000 FLUC PRESS> 0.00000 173.60155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28534058E-04 2.28534058E-04 E AT STEP 0 : -403.26737 -403.26737 CORR. COEFFICIENT : 0.71893874 0.71893874 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25384 251.97758 -657.23141 305.17662 DYNA PROP> 20.99398 -402.89260 258.74225 2.36124 835.94232 DYNA INTERN> 86.76684 112.20123 0.00000 28.93181 38.03211 DYNA EXTERN> -172.27889 -480.09736 0.00000 -270.78717 0.00000 DYNA PRESS> 0.00000 -557.29488 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 -405.40625 248.06238 -653.46863 300.43482 DYNA PROP> 20.98659 -403.09054 254.72787 2.31571 322.49288 DYNA INTERN> 78.82057 101.67175 0.00000 38.17162 38.45173 DYNA EXTERN> -156.37952 -485.49191 0.00000 -268.71287 0.00000 DYNA PRESS> 0.00000 -214.99525 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 -405.34881 242.57873 -647.92754 293.79343 DYNA PROP> 20.94208 -403.23364 249.37610 2.11517 612.22861 DYNA INTERN> 80.44810 108.91064 0.00000 36.98460 37.85045 DYNA EXTERN> -167.63586 -471.79633 0.00000 -272.68913 0.00000 DYNA PRESS> 0.00000 -408.15241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.34881 242.57873 -647.92754 293.79343 DYNA PROP> 20.94208 -402.26377 249.37610 3.08503 612.22861 DYNA INTERN> 80.44810 108.91064 0.00000 36.98460 37.85045 DYNA EXTERN> -167.63586 -471.79633 0.00000 -272.68913 0.00000 DYNA PRESS> 0.00000 -408.15241 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 -405.12501 244.01967 -649.14467 295.53859 DYNA PROP> 21.23163 -403.12973 250.93653 1.99528 587.71430 DYNA INTERN> 92.99895 108.58274 0.00000 36.53549 38.29670 DYNA EXTERN> -174.09099 -476.79648 0.00000 -274.67107 0.00000 DYNA PRESS> 0.00000 -391.80954 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 -405.41881 235.55180 -640.97060 285.28293 DYNA PROP> 20.86652 -402.91527 242.01577 2.50354 321.19029 DYNA INTERN> 76.76939 106.84009 0.00000 39.69914 46.28671 DYNA EXTERN> -156.23858 -485.38850 0.00000 -268.93885 0.00000 DYNA PRESS> 0.00000 -214.12686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41881 235.55180 -640.97060 285.28293 DYNA PROP> 20.86652 -400.88025 242.01577 4.53856 321.19029 DYNA INTERN> 76.76939 106.84009 0.00000 39.69914 46.28671 DYNA EXTERN> -156.23858 -485.38850 0.00000 -268.93885 0.00000 DYNA PRESS> 0.00000 -214.12686 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 -405.19244 244.48523 -649.67767 296.10244 DYNA PROP> 21.35010 -402.95269 251.41786 2.23976 28.27735 DYNA INTERN> 79.29631 114.13343 0.00000 39.09580 34.22930 DYNA EXTERN> -161.04708 -488.26388 0.00000 -267.12155 0.00000 DYNA PRESS> 0.00000 -18.85157 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 -404.94500 240.56301 -645.50801 291.35213 DYNA PROP> 21.38669 -402.82828 247.71563 2.11673 324.97406 DYNA INTERN> 84.07040 104.43375 0.00000 37.19007 37.65167 DYNA EXTERN> -156.64022 -489.52173 0.00000 -262.69195 0.00000 DYNA PRESS> 0.00000 -216.64937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94500 240.56301 -645.50801 291.35213 DYNA PROP> 21.38669 -401.50697 247.71563 3.43803 324.97406 DYNA INTERN> 84.07040 104.43375 0.00000 37.19007 37.65167 DYNA EXTERN> -156.64022 -489.52173 0.00000 -262.69195 0.00000 DYNA PRESS> 0.00000 -216.64937 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 -404.97965 245.67290 -650.65255 297.54085 DYNA PROP> 20.73172 -402.85622 252.48367 2.12343 203.34854 DYNA INTERN> 74.77874 119.19453 0.00000 39.76657 36.27795 DYNA EXTERN> -161.92534 -495.53552 0.00000 -263.20948 0.00000 DYNA PRESS> 0.00000 -135.56570 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 -405.32142 252.99833 -658.31975 306.41287 DYNA PROP> 20.87719 -403.07953 259.76317 2.24189 167.10465 DYNA INTERN> 82.14139 93.59250 0.00000 35.59726 33.09621 DYNA EXTERN> -161.13342 -473.68152 0.00000 -267.93218 0.00000 DYNA PRESS> 0.00000 -111.40310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32142 252.99833 -658.31975 306.41287 DYNA PROP> 20.87719 -401.75835 259.76317 3.56307 167.10465 DYNA INTERN> 82.14139 93.59250 0.00000 35.59726 33.09621 DYNA EXTERN> -161.13342 -473.68152 0.00000 -267.93218 0.00000 DYNA PRESS> 0.00000 -111.40310 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 -405.44066 249.59892 -655.03957 302.29576 DYNA PROP> 20.94663 -403.02017 256.18190 2.42048 257.91685 DYNA INTERN> 80.35974 100.87553 0.00000 35.73561 35.43416 DYNA EXTERN> -161.49596 -480.36056 0.00000 -265.58809 0.00000 DYNA PRESS> 0.00000 -171.94457 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 -405.43680 246.05506 -651.49186 298.00370 DYNA PROP> 20.83047 -402.94024 252.46329 2.49656 -123.72244 DYNA INTERN> 78.50805 96.72159 0.00000 41.45518 29.50753 DYNA EXTERN> -143.53087 -489.87339 0.00000 -264.27995 0.00000 DYNA PRESS> 0.00000 82.48163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.25123 244.63820 -649.88943 296.28771 AVER PROP> 20.84514 -403.00292 251.38276 2.24832 242.92355 AVER INTERN> 79.24665 108.50651 0.00000 37.27465 38.02059 AVER EXTERN> -159.93737 -485.67265 0.00000 -267.32782 0.00000 AVER PRESS> 0.00000 -161.94903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1616.00000 0.33205 8.53953 8.73594 10.34245 FLUC PROP> 0.54168 0.11194 8.35068 0.34396 266.75754 FLUC INTERN> 5.54996 7.05708 0.00000 3.98641 4.00298 FLUC EXTERN> 6.78994 7.94597 0.00000 3.55976 0.00000 FLUC PRESS> 0.00000 177.83836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56698615E-04 1.56698615E-04 E AT STEP 0 : -403.08134 -403.08134 CORR. COEFFICIENT : 0.40409763 0.40409763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43680 246.05506 -651.49186 298.00370 DYNA PROP> 20.83047 -403.33849 252.46329 2.09831 -123.72244 DYNA INTERN> 78.50805 96.72159 0.00000 41.45518 29.50753 DYNA EXTERN> -143.53087 -489.87339 0.00000 -264.27995 0.00000 DYNA PRESS> 0.00000 82.48163 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 -405.74104 252.43798 -658.17902 305.73422 DYNA PROP> 20.12072 -403.04141 258.76024 2.69963 212.60431 DYNA INTERN> 79.10588 110.79981 0.00000 26.07808 38.23893 DYNA EXTERN> -167.34974 -476.36707 0.00000 -268.68491 0.00000 DYNA PRESS> 0.00000 -141.73621 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 -404.94268 241.00180 -645.94448 291.88357 DYNA PROP> 21.95665 -403.26280 248.41169 1.67987 325.28407 DYNA INTERN> 92.04972 104.45299 0.00000 31.22928 38.18946 DYNA EXTERN> -168.30261 -472.47032 0.00000 -271.09300 0.00000 DYNA PRESS> 0.00000 -216.85604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94268 241.00180 -645.94448 291.88357 DYNA PROP> 21.95665 -403.29419 248.41169 1.64849 325.28407 DYNA INTERN> 92.04972 104.45299 0.00000 31.22928 38.18946 DYNA EXTERN> -168.30261 -472.47032 0.00000 -271.09300 0.00000 DYNA PRESS> 0.00000 -216.85604 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 -406.37400 256.30265 -662.67665 310.41483 DYNA PROP> 20.00353 -403.01548 262.30232 3.35852 577.73455 DYNA INTERN> 74.89800 96.91400 0.00000 39.30972 29.20105 DYNA EXTERN> -161.75789 -468.90297 0.00000 -272.33855 0.00000 DYNA PRESS> 0.00000 -385.15636 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 -405.32592 244.68744 -650.01335 296.34734 DYNA PROP> 20.69523 -402.98209 251.28203 2.34383 205.90288 DYNA INTERN> 83.54018 112.31382 0.00000 34.76535 33.67263 DYNA EXTERN> -163.23335 -482.62460 0.00000 -268.44739 0.00000 DYNA PRESS> 0.00000 -137.26859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32592 244.68744 -650.01335 296.34734 DYNA PROP> 20.69523 -402.29960 251.28203 3.02631 205.90288 DYNA INTERN> 83.54018 112.31382 0.00000 34.76535 33.67263 DYNA EXTERN> -163.23335 -482.62460 0.00000 -268.44739 0.00000 DYNA PRESS> 0.00000 -137.26859 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 -405.44861 241.14023 -646.58884 292.05123 DYNA PROP> 20.55530 -402.97041 247.61003 2.47820 581.86679 DYNA INTERN> 80.12223 113.65177 0.00000 32.62364 38.32831 DYNA EXTERN> -162.14831 -481.23053 0.00000 -267.93595 0.00000 DYNA PRESS> 0.00000 -387.91120 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 -405.53124 240.10472 -645.63597 290.79709 DYNA PROP> 20.46453 -403.05166 246.57095 2.47958 692.74556 DYNA INTERN> 88.05831 107.61536 0.00000 34.06991 35.80450 DYNA EXTERN> -151.02328 -490.37401 0.00000 -269.78676 0.00000 DYNA PRESS> 0.00000 -461.83038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.53124 240.10472 -645.63597 290.79709 DYNA PROP> 20.46453 -402.25103 246.57095 3.28022 692.74556 DYNA INTERN> 88.05831 107.61536 0.00000 34.06991 35.80450 DYNA EXTERN> -151.02328 -490.37401 0.00000 -269.78676 0.00000 DYNA PRESS> 0.00000 -461.83038 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 -405.39019 247.24012 -652.63031 299.43896 DYNA PROP> 20.73819 -402.97583 253.61887 2.41436 28.01651 DYNA INTERN> 87.78024 97.67414 0.00000 29.45255 33.39938 DYNA EXTERN> -147.80048 -487.57166 0.00000 -265.56447 0.00000 DYNA PRESS> 0.00000 -18.67767 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 -404.77693 239.79291 -644.56984 290.41944 DYNA PROP> 21.47135 -403.10837 246.84295 1.66856 57.21197 DYNA INTERN> 81.16554 108.95606 0.00000 26.08450 38.02488 DYNA EXTERN> -152.54733 -477.37793 0.00000 -268.87556 0.00000 DYNA PRESS> 0.00000 -38.14131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77693 239.79291 -644.56984 290.41944 DYNA PROP> 21.47135 -402.07286 246.84295 2.70408 57.21197 DYNA INTERN> 81.16554 108.95606 0.00000 26.08450 38.02488 DYNA EXTERN> -152.54733 -477.37793 0.00000 -268.87556 0.00000 DYNA PRESS> 0.00000 -38.14131 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 -404.86513 237.02105 -641.88618 287.06238 DYNA PROP> 21.80786 -403.09128 243.99338 1.77385 268.74378 DYNA INTERN> 86.74451 113.62244 0.00000 36.16408 35.56499 DYNA EXTERN> -160.98159 -485.28957 0.00000 -267.71104 0.00000 DYNA PRESS> 0.00000 -179.16252 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 -405.29215 250.72555 -656.01770 303.66025 DYNA PROP> 20.23185 -403.14216 257.13635 2.14998 364.70275 DYNA INTERN> 82.27706 114.16075 0.00000 25.87206 28.79055 DYNA EXTERN> -155.37787 -483.19357 0.00000 -268.54668 0.00000 DYNA PRESS> 0.00000 -243.13517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.30181 243.68108 -648.98289 295.12852 AVER PROP> 20.76309 -403.07750 250.35450 2.22431 264.04685 AVER INTERN> 81.51054 108.36375 0.00000 34.33443 36.66984 AVER EXTERN> -157.15432 -484.32005 0.00000 -268.38709 0.00000 AVER PRESS> 0.00000 -176.03124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1618.00000 0.36624 8.51452 8.75379 10.31215 FLUC PROP> 0.63637 0.09195 8.31196 0.38672 276.83614 FLUC INTERN> 6.20664 6.96984 0.00000 5.13690 4.14250 FLUC EXTERN> 6.63773 6.76171 0.00000 2.02829 0.00000 FLUC PRESS> 0.00000 184.55743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.09991806E-05 -1.09991806E-05 E AT STEP 0 : -403.07200 -403.07200 CORR. COEFFICIENT : -3.45326077E-02 -3.45326077E-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> 809000 1618.00000 -405.29215 250.72555 -656.01770 303.66025 DYNA PROP> 20.23185 -403.54153 257.13635 1.75062 364.70275 DYNA INTERN> 82.27706 114.16075 0.00000 25.87206 28.79055 DYNA EXTERN> -155.37787 -483.19357 0.00000 -268.54668 0.00000 DYNA PRESS> 0.00000 -243.13517 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 -405.08746 228.53101 -633.61846 276.77986 DYNA PROP> 20.76229 -403.20367 235.16170 1.88379 359.88280 DYNA INTERN> 86.88550 107.32886 0.00000 31.51537 38.12560 DYNA EXTERN> -141.22695 -484.64223 0.00000 -271.60461 0.00000 DYNA PRESS> 0.00000 -239.92187 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 -404.78166 245.21726 -649.99891 296.98902 DYNA PROP> 20.95293 -403.21012 252.15187 1.57154 406.09220 DYNA INTERN> 83.57206 110.22064 0.00000 29.87784 33.69540 DYNA EXTERN> -153.97934 -482.02344 0.00000 -271.36207 0.00000 DYNA PRESS> 0.00000 -270.72814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78166 245.21726 -649.99891 296.98902 DYNA PROP> 20.95293 -401.99354 252.15187 2.78812 406.09220 DYNA INTERN> 83.57206 110.22064 0.00000 29.87784 33.69540 DYNA EXTERN> -153.97934 -482.02344 0.00000 -271.36207 0.00000 DYNA PRESS> 0.00000 -270.72814 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 -405.35637 245.82649 -651.18286 297.72688 DYNA PROP> 19.92060 -402.96949 252.00745 2.38687 -67.74965 DYNA INTERN> 78.31596 98.53726 0.00000 29.02787 45.26114 DYNA EXTERN> -148.31376 -486.82756 0.00000 -267.18378 0.00000 DYNA PRESS> 0.00000 45.16643 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 -404.89308 243.58895 -648.48203 295.01693 DYNA PROP> 20.75743 -403.17298 250.51018 1.72011 133.30961 DYNA INTERN> 75.38108 112.22745 0.00000 32.11312 39.20955 DYNA EXTERN> -148.57507 -489.79164 0.00000 -269.04651 0.00000 DYNA PRESS> 0.00000 -88.87307 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> 809400 1618.80000 -404.89308 243.58895 -648.48203 295.01693 DYNA PROP> 20.75743 -403.50002 250.51018 1.39307 133.30961 DYNA INTERN> 75.38108 112.22745 0.00000 32.11312 39.20955 DYNA EXTERN> -148.57507 -489.79164 0.00000 -269.04651 0.00000 DYNA PRESS> 0.00000 -88.87307 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 -405.34479 246.68686 -652.03165 298.76890 DYNA PROP> 20.64146 -403.19792 253.18397 2.14687 725.89614 DYNA INTERN> 81.52708 114.30080 0.00000 30.48734 33.44052 DYNA EXTERN> -155.98053 -484.63928 0.00000 -271.16758 0.00000 DYNA PRESS> 0.00000 -483.93076 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 -404.76302 237.92290 -642.68592 288.15463 DYNA PROP> 21.26201 -403.26727 245.02610 1.49575 -48.93872 DYNA INTERN> 83.84964 94.76019 0.00000 35.98078 35.04942 DYNA EXTERN> -134.40341 -488.53113 0.00000 -269.39140 0.00000 DYNA PRESS> 0.00000 32.62581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.76302 237.92290 -642.68592 288.15463 DYNA PROP> 21.26201 -401.71573 245.02610 3.04729 -48.93872 DYNA INTERN> 83.84964 94.76019 0.00000 35.98078 35.04942 DYNA EXTERN> -134.40341 -488.53113 0.00000 -269.39140 0.00000 DYNA PRESS> 0.00000 32.62581 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 -405.13610 238.55796 -643.69406 288.92377 DYNA PROP> 20.21998 -403.02374 245.10143 2.11236 382.10527 DYNA INTERN> 79.79827 113.89528 0.00000 32.14383 33.82490 DYNA EXTERN> -147.57314 -485.84605 0.00000 -269.93716 0.00000 DYNA PRESS> 0.00000 -254.73685 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 -405.21302 246.86316 -652.07619 298.98242 DYNA PROP> 20.53350 -403.22983 253.52875 1.98319 -97.45948 DYNA INTERN> 68.88333 112.20239 0.00000 34.91666 40.68963 DYNA EXTERN> -149.86031 -487.67253 0.00000 -271.23536 0.00000 DYNA PRESS> 0.00000 64.97299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21302 246.86316 -652.07619 298.98242 DYNA PROP> 20.53350 -401.95888 253.52875 3.25414 -97.45948 DYNA INTERN> 68.88333 112.20239 0.00000 34.91666 40.68963 DYNA EXTERN> -149.86031 -487.67253 0.00000 -271.23536 0.00000 DYNA PRESS> 0.00000 64.97299 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 -405.79731 240.60381 -646.40112 291.40155 DYNA PROP> 19.12820 -403.15448 246.51945 2.64283 -68.02804 DYNA INTERN> 61.48086 114.36723 0.00000 38.32058 37.97202 DYNA EXTERN> -159.65720 -468.66223 0.00000 -270.22237 0.00000 DYNA PRESS> 0.00000 45.35203 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 -405.02507 240.25502 -645.28008 290.97912 DYNA PROP> 20.39661 -403.03687 247.10751 1.98819 125.31010 DYNA INTERN> 75.28102 105.13981 0.00000 39.65637 33.91258 DYNA EXTERN> -148.57566 -484.96324 0.00000 -265.73095 0.00000 DYNA PRESS> 0.00000 -83.54007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.30099 242.94323 -648.24422 294.23489 AVER PROP> 20.36284 -403.15084 249.39453 2.15014 249.92387 AVER INTERN> 78.90548 109.80400 0.00000 32.51643 36.73106 AVER EXTERN> -151.82269 -484.18877 0.00000 -270.18973 0.00000 AVER PRESS> 0.00000 -166.61591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1620.00000 0.32740 8.81746 9.01725 10.67906 FLUC PROP> 0.57994 0.06463 8.62201 0.35080 255.47993 FLUC INTERN> 6.20661 6.73152 0.00000 3.79028 4.06852 FLUC EXTERN> 7.42565 6.81223 0.00000 1.81204 0.00000 FLUC PRESS> 0.00000 170.31995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.21694499E-05 2.21694499E-05 E AT STEP 0 : -403.16194 -403.16194 CORR. COEFFICIENT : 9.90270219E-02 9.90270219E-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> 810000 1620.00000 -405.02507 240.25502 -645.28008 290.97912 DYNA PROP> 20.39661 -403.28812 247.10751 1.73695 125.31010 DYNA INTERN> 75.28102 105.13981 0.00000 39.65637 33.91258 DYNA EXTERN> -148.57566 -484.96324 0.00000 -265.73095 0.00000 DYNA PRESS> 0.00000 -83.54007 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 -404.70098 232.85874 -637.55972 282.02129 DYNA PROP> 21.27328 -403.31288 240.02837 1.38809 713.89464 DYNA INTERN> 90.19473 115.57665 0.00000 28.49786 42.49948 DYNA EXTERN> -163.71623 -478.67707 0.00000 -271.93514 0.00000 DYNA PRESS> 0.00000 -475.92976 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 -405.97183 252.63280 -658.60463 305.97017 DYNA PROP> 19.55192 -403.16684 258.70202 2.80499 534.48160 DYNA INTERN> 77.99870 102.78497 0.00000 39.67236 34.85850 DYNA EXTERN> -154.90639 -487.25410 0.00000 -271.75868 0.00000 DYNA PRESS> 0.00000 -356.32107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97183 252.63280 -658.60463 305.97017 DYNA PROP> 19.55192 -403.67771 258.70202 2.29412 534.48160 DYNA INTERN> 77.99870 102.78497 0.00000 39.67236 34.85850 DYNA EXTERN> -154.90639 -487.25410 0.00000 -271.75868 0.00000 DYNA PRESS> 0.00000 -356.32107 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 -405.13433 233.98185 -639.11618 283.38152 DYNA PROP> 20.74665 -403.29870 240.84668 1.83563 265.43057 DYNA INTERN> 77.55913 126.86292 0.00000 40.57147 38.00788 DYNA EXTERN> -162.51524 -484.01234 0.00000 -275.59000 0.00000 DYNA PRESS> 0.00000 -176.95371 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 -405.67762 238.59105 -644.26867 288.96384 DYNA PROP> 20.72013 -403.14284 245.08547 2.53478 702.45396 DYNA INTERN> 80.36615 100.70417 0.00000 35.23056 40.53898 DYNA EXTERN> -153.65453 -473.09946 0.00000 -274.35454 0.00000 DYNA PRESS> 0.00000 -468.30264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67762 238.59105 -644.26867 288.96384 DYNA PROP> 20.72013 -402.18557 245.08547 3.49205 702.45396 DYNA INTERN> 80.36615 100.70417 0.00000 35.23056 40.53898 DYNA EXTERN> -153.65453 -473.09946 0.00000 -274.35454 0.00000 DYNA PRESS> 0.00000 -468.30264 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 -405.34214 251.89247 -657.23461 305.07354 DYNA PROP> 20.81094 -403.16060 258.31252 2.18154 56.70924 DYNA INTERN> 81.27660 104.81495 0.00000 27.53477 37.04058 DYNA EXTERN> -153.94256 -485.30760 0.00000 -268.65135 0.00000 DYNA PRESS> 0.00000 -37.80616 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 -405.14518 248.01526 -653.16044 300.37776 DYNA PROP> 20.78728 -403.13163 254.46861 2.01355 -180.77776 DYNA INTERN> 78.29344 103.18443 0.00000 38.11043 31.48906 DYNA EXTERN> -158.36949 -475.82468 0.00000 -270.04363 0.00000 DYNA PRESS> 0.00000 120.51851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14518 248.01526 -653.16044 300.37776 DYNA PROP> 20.78728 -404.07403 254.46861 1.07115 -180.77776 DYNA INTERN> 78.29344 103.18443 0.00000 38.11043 31.48906 DYNA EXTERN> -158.36949 -475.82468 0.00000 -270.04363 0.00000 DYNA PRESS> 0.00000 120.51851 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 -405.39795 250.53387 -655.93182 303.42811 DYNA PROP> 20.37828 -402.97408 256.79968 2.42387 415.93104 DYNA INTERN> 76.34190 115.43717 0.00000 27.35548 33.59272 DYNA EXTERN> -151.68569 -488.49904 0.00000 -268.47436 0.00000 DYNA PRESS> 0.00000 -277.28736 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 -405.22014 247.15432 -652.37447 299.33505 DYNA PROP> 20.37265 -402.94356 253.68066 2.27658 -225.30630 DYNA INTERN> 68.60635 125.52192 0.00000 33.41142 30.43892 DYNA EXTERN> -157.61044 -484.83371 0.00000 -267.90892 0.00000 DYNA PRESS> 0.00000 150.20420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22014 247.15432 -652.37447 299.33505 DYNA PROP> 20.37265 -402.04307 253.68066 3.17707 -225.30630 DYNA INTERN> 68.60635 125.52192 0.00000 33.41142 30.43892 DYNA EXTERN> -157.61044 -484.83371 0.00000 -267.90892 0.00000 DYNA PRESS> 0.00000 150.20420 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 -405.41512 249.29989 -654.71501 301.93360 DYNA PROP> 20.03620 -402.89675 255.60502 2.51837 416.48305 DYNA INTERN> 81.48457 108.87022 0.00000 33.76629 36.63973 DYNA EXTERN> -162.65013 -485.51983 0.00000 -267.30586 0.00000 DYNA PRESS> 0.00000 -277.65537 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 -404.58463 243.98325 -648.56789 295.49449 DYNA PROP> 21.11865 -402.93227 250.91151 1.65236 243.16881 DYNA INTERN> 82.41395 108.07514 0.00000 30.40965 31.80090 DYNA EXTERN> -141.26726 -492.47657 0.00000 -267.52370 0.00000 DYNA PRESS> 0.00000 -162.11254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.25779 245.36028 -650.61808 297.16224 AVER PROP> 20.44778 -403.07740 251.90127 2.18039 234.88555 AVER INTERN> 77.94356 111.00407 0.00000 33.50271 35.39859 AVER EXTERN> -154.54312 -484.08615 0.00000 -269.83774 0.00000 AVER PRESS> 0.00000 -156.59037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1622.00000 0.36141 8.88079 9.08091 10.75576 FLUC PROP> 0.62812 0.13100 8.67766 0.36649 264.98949 FLUC INTERN> 6.24852 6.74028 0.00000 3.70881 3.94417 FLUC EXTERN> 7.05578 6.30959 0.00000 3.08712 0.00000 FLUC PRESS> 0.00000 176.65966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.26516204E-04 3.26516204E-04 E AT STEP 0 : -403.24082 -403.24082 CORR. COEFFICIENT : 0.71952433 0.71952433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58463 243.98325 -648.56789 295.49449 DYNA PROP> 21.11865 -402.11893 250.91151 2.46570 243.16881 DYNA INTERN> 82.41395 108.07514 0.00000 30.40965 31.80090 DYNA EXTERN> -141.26726 -492.47657 0.00000 -267.52370 0.00000 DYNA PRESS> 0.00000 -162.11254 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 -405.20073 236.11776 -641.31849 285.96838 DYNA PROP> 19.52784 -403.04118 242.46913 2.15954 85.93908 DYNA INTERN> 77.71473 117.57736 0.00000 36.20912 36.40718 DYNA EXTERN> -145.70367 -491.12177 0.00000 -272.40144 0.00000 DYNA PRESS> 0.00000 -57.29272 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 -405.30229 254.80803 -660.11032 308.60465 DYNA PROP> 20.19977 -403.05818 261.01664 2.24411 303.80797 DYNA INTERN> 78.11639 107.32961 0.00000 32.32928 25.70773 DYNA EXTERN> -155.01276 -475.58121 0.00000 -272.99936 0.00000 DYNA PRESS> 0.00000 -202.53865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30229 254.80803 -660.11032 308.60465 DYNA PROP> 20.19977 -404.14673 261.01664 1.15556 303.80797 DYNA INTERN> 78.11639 107.32961 0.00000 32.32928 25.70773 DYNA EXTERN> -155.01276 -475.58121 0.00000 -272.99936 0.00000 DYNA PRESS> 0.00000 -202.53865 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 -405.80710 264.96469 -670.77179 320.90565 DYNA PROP> 19.50907 -403.03519 270.86866 2.77191 639.77304 DYNA INTERN> 75.98539 106.18490 0.00000 30.01835 31.19555 DYNA EXTERN> -162.59642 -478.76542 0.00000 -272.79414 0.00000 DYNA PRESS> 0.00000 -426.51536 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 -405.24275 240.47843 -645.72118 291.24970 DYNA PROP> 20.05091 -403.09968 246.81244 2.14308 394.06225 DYNA INTERN> 81.22457 107.72228 0.00000 28.64012 33.93399 DYNA EXTERN> -152.84021 -471.53905 0.00000 -272.86288 0.00000 DYNA PRESS> 0.00000 -262.70817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24275 240.47843 -645.72118 291.24970 DYNA PROP> 20.05091 -403.46967 246.81244 1.77308 394.06225 DYNA INTERN> 81.22457 107.72228 0.00000 28.64012 33.93399 DYNA EXTERN> -152.84021 -471.53905 0.00000 -272.86288 0.00000 DYNA PRESS> 0.00000 -262.70817 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 -405.84284 252.91265 -658.75549 306.30911 DYNA PROP> 19.38415 -403.16831 258.79322 2.67453 217.18273 DYNA INTERN> 72.38592 119.69333 0.00000 29.56175 28.46917 DYNA EXTERN> -155.85242 -478.08801 0.00000 -274.92525 0.00000 DYNA PRESS> 0.00000 -144.78849 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 -405.20890 251.76653 -656.97544 304.92102 DYNA PROP> 20.14765 -403.15251 258.05000 2.05639 25.34404 DYNA INTERN> 72.66620 105.85829 0.00000 28.50839 32.82174 DYNA EXTERN> -148.01699 -476.68247 0.00000 -272.13061 0.00000 DYNA PRESS> 0.00000 -16.89603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.20890 251.76653 -656.97544 304.92102 DYNA PROP> 20.14765 -403.90197 258.05000 1.30693 25.34404 DYNA INTERN> 72.66620 105.85829 0.00000 28.50839 32.82174 DYNA EXTERN> -148.01699 -476.68247 0.00000 -272.13061 0.00000 DYNA PRESS> 0.00000 -16.89603 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 -405.91448 244.84926 -650.76375 296.54333 DYNA PROP> 19.29715 -403.14311 250.42199 2.77137 -38.95688 DYNA INTERN> 68.85288 119.63209 0.00000 32.83484 32.54797 DYNA EXTERN> -156.57151 -477.36798 0.00000 -270.69203 0.00000 DYNA PRESS> 0.00000 25.97126 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 -405.51060 251.47402 -656.98462 304.56675 DYNA PROP> 19.95843 -402.99270 257.47423 2.51790 164.38080 DYNA INTERN> 71.95283 105.75725 0.00000 40.32823 31.68251 DYNA EXTERN> -148.74945 -493.65348 0.00000 -264.30251 0.00000 DYNA PRESS> 0.00000 -109.58720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51060 251.47402 -656.98462 304.56675 DYNA PROP> 19.95843 -401.43143 257.47423 4.07917 164.38080 DYNA INTERN> 71.95283 105.75725 0.00000 40.32823 31.68251 DYNA EXTERN> -148.74945 -493.65348 0.00000 -264.30251 0.00000 DYNA PRESS> 0.00000 -109.58720 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 -405.83505 258.70113 -664.53618 313.31969 DYNA PROP> 19.49377 -402.95023 264.49520 2.88482 379.92330 DYNA INTERN> 70.22592 106.69622 0.00000 37.96291 29.25804 DYNA EXTERN> -165.18418 -472.32050 0.00000 -271.17460 0.00000 DYNA PRESS> 0.00000 -253.28220 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 -405.37403 237.38871 -642.76274 287.50766 DYNA PROP> 19.59746 -403.07732 243.62708 2.29672 -163.09826 DYNA INTERN> 68.89210 117.14060 0.00000 34.80937 32.62553 DYNA EXTERN> -154.40143 -475.67057 0.00000 -266.15836 0.00000 DYNA PRESS> 0.00000 108.73218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.22488 243.48289 -648.70777 294.88848 AVER PROP> 20.27479 -403.09553 249.86895 2.12935 255.84581 AVER INTERN> 78.27637 110.10123 0.00000 32.14993 34.05436 AVER EXTERN> -153.91803 -477.99869 0.00000 -271.37294 0.00000 AVER PRESS> 0.00000 -170.56387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1624.00000 0.32873 8.54762 8.73966 10.35225 FLUC PROP> 0.60595 0.07931 8.36140 0.35234 267.16418 FLUC INTERN> 6.32822 7.09667 0.00000 3.84580 3.98837 FLUC EXTERN> 7.39459 7.54159 0.00000 2.66856 0.00000 FLUC PRESS> 0.00000 178.10945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.32769977E-05 -5.32769977E-05 E AT STEP 0 : -403.06886 -403.06886 CORR. COEFFICIENT : -0.19392776 -0.19392776 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.37403 237.38871 -642.76274 287.50766 DYNA PROP> 19.59746 -402.62183 243.62708 2.75221 -163.09826 DYNA INTERN> 68.89210 117.14060 0.00000 34.80937 32.62553 DYNA EXTERN> -154.40143 -475.67057 0.00000 -266.15836 0.00000 DYNA PRESS> 0.00000 108.73218 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 -404.88192 244.21272 -649.09464 295.77240 DYNA PROP> 20.76152 -402.90238 250.79393 1.97954 392.98611 DYNA INTERN> 90.85195 106.80035 0.00000 36.64097 24.87498 DYNA EXTERN> -163.34279 -476.18273 0.00000 -268.73737 0.00000 DYNA PRESS> 0.00000 -261.99074 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 -405.12574 251.63672 -656.76246 304.76380 DYNA PROP> 19.83244 -402.99805 257.87051 2.12769 371.30587 DYNA INTERN> 77.31438 110.66348 0.00000 29.68160 28.68012 DYNA EXTERN> -158.44619 -474.62957 0.00000 -270.02628 0.00000 DYNA PRESS> 0.00000 -247.53724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12574 251.63672 -656.76246 304.76380 DYNA PROP> 19.83244 -403.71601 257.87051 1.40973 371.30587 DYNA INTERN> 77.31438 110.66348 0.00000 29.68160 28.68012 DYNA EXTERN> -158.44619 -474.62957 0.00000 -270.02628 0.00000 DYNA PRESS> 0.00000 -247.53724 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 -405.55142 245.13274 -650.68416 296.88666 DYNA PROP> 19.38261 -402.95599 250.92450 2.59543 -454.65242 DYNA INTERN> 68.10477 95.13097 0.00000 40.93571 43.48638 DYNA EXTERN> -138.87488 -487.70039 0.00000 -271.76673 0.00000 DYNA PRESS> 0.00000 303.10161 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 -405.03875 235.73455 -640.77329 285.50426 DYNA PROP> 21.06148 -403.21895 242.36227 1.81980 -6.22811 DYNA INTERN> 84.39912 109.09290 0.00000 36.07509 36.19041 DYNA EXTERN> -155.72383 -476.81238 0.00000 -273.99460 0.00000 DYNA PRESS> 0.00000 4.15207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03875 235.73455 -640.77329 285.50426 DYNA PROP> 21.06148 -403.69634 242.36227 1.34240 -6.22811 DYNA INTERN> 84.39912 109.09290 0.00000 36.07509 36.19041 DYNA EXTERN> -155.72383 -476.81238 0.00000 -273.99460 0.00000 DYNA PRESS> 0.00000 4.15207 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 -405.33385 233.46530 -638.79915 282.75592 DYNA PROP> 20.58426 -403.31115 239.86709 2.02271 247.50211 DYNA INTERN> 81.17007 103.38443 0.00000 38.34562 35.14059 DYNA EXTERN> -141.00179 -476.98647 0.00000 -278.85158 0.00000 DYNA PRESS> 0.00000 -165.00141 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 -405.37452 242.52956 -647.90408 293.73388 DYNA PROP> 20.13730 -403.18883 248.62594 2.18569 765.15724 DYNA INTERN> 75.04084 102.44810 0.00000 50.23837 32.66816 DYNA EXTERN> -158.89402 -473.44470 0.00000 -275.96083 0.00000 DYNA PRESS> 0.00000 -510.10483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03774 OLD TEMPERATURE - 293.7339 NEW TEMPERATURE - 316.3221 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.149172 VELOCITY : -4.90674653E-14 8.40798906E-15 -1.03679783E-02 ANGULAR MOMENTUM : -780.42359 550.38029 -1.34642453E-09 KINETIC ENERGY : 0.18903881 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.55077 260.35332 -647.90408 315.32069 DYNA PROP> 20.13730 -385.51864 266.45318 2.03213 767.11986 DYNA INTERN> 75.04084 102.44810 0.00000 50.23837 32.66816 DYNA EXTERN> -158.89402 -473.44470 0.00000 -275.96083 0.00000 DYNA PRESS> 0.00000 -511.41324 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 -387.27879 256.22919 -643.50798 310.32585 DYNA PROP> 20.65027 -384.99527 262.60517 2.28352 132.39879 DYNA INTERN> 80.11762 98.36703 0.00000 41.85264 36.75244 DYNA EXTERN> -156.79069 -469.91792 0.00000 -273.88910 0.00000 DYNA PRESS> 0.00000 -88.26586 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 -386.91346 250.20855 -637.12201 303.03410 DYNA PROP> 20.86896 -384.80754 256.91101 2.10592 291.49170 DYNA INTERN> 88.84483 103.10403 0.00000 32.98185 30.16008 DYNA EXTERN> -142.06135 -479.82341 0.00000 -270.32804 0.00000 DYNA PRESS> 0.00000 -194.32780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -386.91346 250.20855 -637.12201 303.03410 DYNA PROP> 20.86896 -385.53820 256.91101 1.37526 291.49170 DYNA INTERN> 88.84483 103.10403 0.00000 32.98185 30.16008 DYNA EXTERN> -142.06135 -479.82341 0.00000 -270.32804 0.00000 DYNA PRESS> 0.00000 -194.32780 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 -386.52496 242.04318 -628.56814 293.14481 DYNA PROP> 21.05353 -385.07001 249.28014 1.45495 424.77094 DYNA INTERN> 85.07945 116.92948 0.00000 46.19206 33.86704 DYNA EXTERN> -149.67486 -488.73636 0.00000 -272.22493 0.00000 DYNA PRESS> 0.00000 -283.18062 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 -386.72072 243.71868 -630.43940 295.17406 DYNA PROP> 21.14892 -384.87772 250.71379 1.84300 357.68308 DYNA INTERN> 81.25039 110.34221 0.00000 38.90839 41.14488 DYNA EXTERN> -162.19883 -470.63264 0.00000 -269.25380 0.00000 DYNA PRESS> 0.00000 -238.45539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.98123 245.54435 -643.52558 297.38517 AVER PROP> 20.38459 -395.84206 251.96589 2.13917 266.94208 AVER INTERN> 77.94595 107.51962 0.00000 38.90108 34.54620 AVER EXTERN> -152.71809 -477.32957 0.00000 -272.39077 0.00000 AVER PRESS> 0.00000 -177.96139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1626.00000 8.85459 9.80466 10.44352 11.87468 FLUC PROP> 0.57178 8.89086 9.73053 0.30982 276.70552 FLUC INTERN> 5.63123 6.39684 0.00000 5.26380 4.26816 FLUC EXTERN> 7.72078 6.79509 0.00000 3.03620 0.00000 FLUC PRESS> 0.00000 184.47035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.60210982E-02 2.60210982E-02 E AT STEP 0 : -408.86562 -408.86562 CORR. COEFFICIENT : 0.84487241 0.84487241 VELOCITIES HAVE BEEN SCALED - 0.98547 OLD TEMPERATURE - 295.1741 NEW TEMPERATURE - 286.6558 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.126506 VELOCITY : -6.71377123E-15 1.24590392E-15 4.01408672E-03 ANGULAR MOMENTUM : 106.48606 -19.704772 -3.71546299E-11 KINETIC ENERGY : 2.83358542E-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 -393.79136 236.64804 -630.43940 286.61062 DYNA PROP> 21.14892 -391.46007 243.64171 2.33129 356.88634 DYNA INTERN> 81.25039 110.34221 0.00000 38.90839 41.14488 DYNA EXTERN> -162.19883 -470.63264 0.00000 -269.25380 0.00000 DYNA PRESS> 0.00000 -237.92422 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 -393.87266 253.62999 -647.50265 307.17789 DYNA PROP> 20.64667 -391.79474 260.33528 2.07792 88.21538 DYNA INTERN> 79.29990 102.38753 0.00000 35.18959 32.17377 DYNA EXTERN> -153.39136 -478.01833 0.00000 -265.14374 0.00000 DYNA PRESS> 0.00000 -58.81025 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 -394.84441 267.53881 -662.38322 324.02323 DYNA PROP> 19.26040 -391.99814 273.59038 2.84626 393.72073 DYNA INTERN> 75.66884 109.99537 0.00000 35.18292 30.24361 DYNA EXTERN> -153.49793 -491.38762 0.00000 -268.58841 0.00000 DYNA PRESS> 0.00000 -262.48048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97794 OLD TEMPERATURE - 324.0232 NEW TEMPERATURE - 309.8862 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.108072 VELOCITY : -3.53537469E-18 1.01743033E-14 4.17531305E-03 ANGULAR MOMENTUM : 39.807726 71.140885 8.94874243E-11 KINETIC ENERGY : 3.06577935E-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> 813200 1626.40000 -406.55327 255.82995 -662.38322 309.84233 DYNA PROP> 19.26040 -404.53706 261.87928 2.01621 392.47328 DYNA INTERN> 75.66884 109.99537 0.00000 35.18292 30.24361 DYNA EXTERN> -153.49793 -491.38762 0.00000 -268.58841 0.00000 DYNA PRESS> 0.00000 -261.64885 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 -406.22603 250.36746 -656.59349 303.22657 DYNA PROP> 20.08111 -404.03652 256.77947 2.18951 423.12427 DYNA INTERN> 82.93249 99.09083 0.00000 37.89261 34.18517 DYNA EXTERN> -156.55970 -483.64960 0.00000 -270.48529 0.00000 DYNA PRESS> 0.00000 -282.08285 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 -406.28158 244.72762 -651.00919 296.39600 DYNA PROP> 19.78787 -403.91900 250.99947 2.36257 316.20778 DYNA INTERN> 67.69985 106.05579 0.00000 41.01166 36.59206 DYNA EXTERN> -158.85537 -473.39210 0.00000 -270.12108 0.00000 DYNA PRESS> 0.00000 -210.80519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.28158 244.72762 -651.00919 296.39600 DYNA PROP> 19.78787 -402.15121 250.99947 4.13036 316.20778 DYNA INTERN> 67.69985 106.05579 0.00000 41.01166 36.59206 DYNA EXTERN> -158.85537 -473.39210 0.00000 -270.12108 0.00000 DYNA PRESS> 0.00000 -210.80519 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 -405.81345 236.64024 -642.45369 286.60117 DYNA PROP> 20.74981 -403.98485 243.30636 1.82861 367.88146 DYNA INTERN> 87.47044 105.42787 0.00000 36.51555 32.59763 DYNA EXTERN> -147.75057 -486.92603 0.00000 -269.78859 0.00000 DYNA PRESS> 0.00000 -245.25431 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 -406.57766 251.32331 -657.90097 304.38422 DYNA PROP> 19.83994 -403.92332 257.34997 2.65433 508.75947 DYNA INTERN> 76.06041 103.01076 0.00000 31.85857 34.56275 DYNA EXTERN> -155.42753 -476.55587 0.00000 -271.41005 0.00000 DYNA PRESS> 0.00000 -339.17298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.57766 251.32331 -657.90097 304.38422 DYNA PROP> 19.83994 -400.86348 257.34997 5.71418 508.75947 DYNA INTERN> 76.06041 103.01076 0.00000 31.85857 34.56275 DYNA EXTERN> -155.42753 -476.55587 0.00000 -271.41005 0.00000 DYNA PRESS> 0.00000 -339.17298 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 -406.36654 264.23462 -670.60116 320.02144 DYNA PROP> 20.24134 -404.04933 270.42239 2.31722 236.39551 DYNA INTERN> 74.42182 107.45486 0.00000 25.64010 33.16995 DYNA EXTERN> -161.02516 -475.22226 0.00000 -275.04048 0.00000 DYNA PRESS> 0.00000 -157.59701 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 -406.39876 241.43647 -647.83524 292.41001 DYNA PROP> 19.28750 -403.94950 247.53082 2.44927 535.08294 DYNA INTERN> 69.22888 112.76662 0.00000 41.83909 35.55437 DYNA EXTERN> -158.87493 -473.64537 0.00000 -274.70388 0.00000 DYNA PRESS> 0.00000 -356.72196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.39876 241.43647 -647.83524 292.41001 DYNA PROP> 19.28750 -406.09443 247.53082 0.30433 535.08294 DYNA INTERN> 69.22888 112.76662 0.00000 41.83909 35.55437 DYNA EXTERN> -158.87493 -473.64537 0.00000 -274.70388 0.00000 DYNA PRESS> 0.00000 -356.72196 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 -405.47508 237.77449 -643.24957 287.97489 DYNA PROP> 21.43234 -404.16751 244.98814 1.30757 5.02164 DYNA INTERN> 80.28208 105.14445 0.00000 40.09521 33.82565 DYNA EXTERN> -158.32750 -471.58397 0.00000 -272.68550 0.00000 DYNA PRESS> 0.00000 -3.34776 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 -406.03676 244.19279 -650.22955 295.74826 DYNA PROP> 21.11008 -404.02762 250.94697 2.00914 558.38854 DYNA INTERN> 87.20443 98.48614 0.00000 35.32652 42.58830 DYNA EXTERN> -159.21721 -484.45206 0.00000 -270.16567 0.00000 DYNA PRESS> 0.00000 -372.25902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.73913 245.16596 -648.90509 296.92689 AVER PROP> 20.34065 -401.57953 251.64111 2.15960 251.99903 AVER INTERN> 78.49340 107.91336 0.00000 34.34371 34.85588 AVER EXTERN> -155.72407 -477.84386 0.00000 -270.94351 0.00000 AVER PRESS> 0.00000 -167.99935 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1628.00000 4.81870 10.09398 9.52464 12.22509 FLUC PROP> 0.66829 4.82854 9.91482 0.42185 228.18255 FLUC INTERN> 6.24843 6.60815 0.00000 3.78780 4.20370 FLUC EXTERN> 6.87326 7.78968 0.00000 2.96081 0.00000 FLUC PRESS> 0.00000 152.12170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.15835453E-02 -1.15835453E-02 E AT STEP 0 : -395.78196 -395.78196 CORR. COEFFICIENT : -0.69252412 -0.69252412 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03676 244.19279 -650.22955 295.74826 DYNA PROP> 21.11008 -402.73401 250.94697 3.30275 558.38854 DYNA INTERN> 87.20443 98.48614 0.00000 35.32652 42.58830 DYNA EXTERN> -159.21721 -484.45206 0.00000 -270.16567 0.00000 DYNA PRESS> 0.00000 -372.25902 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 -405.10304 225.08385 -630.18689 272.60492 DYNA PROP> 21.86471 -404.15394 232.93925 0.94910 -57.70025 DYNA INTERN> 83.37319 117.11451 0.00000 31.99996 38.82640 DYNA EXTERN> -152.41466 -476.76084 0.00000 -272.32545 0.00000 DYNA PRESS> 0.00000 38.46683 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 -406.15683 226.95160 -633.10843 274.86700 DYNA PROP> 20.72848 -404.05309 233.81174 2.10374 -41.06106 DYNA INTERN> 86.12612 111.56672 0.00000 34.87857 30.96163 DYNA EXTERN> -138.07366 -481.15675 0.00000 -277.41107 0.00000 DYNA PRESS> 0.00000 27.37404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15683 226.95160 -633.10843 274.86700 DYNA PROP> 20.72848 -405.05220 233.81174 1.10464 -41.06106 DYNA INTERN> 86.12612 111.56672 0.00000 34.87857 30.96163 DYNA EXTERN> -138.07366 -481.15675 0.00000 -277.41107 0.00000 DYNA PRESS> 0.00000 27.37404 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 -405.76528 234.68529 -640.45056 284.23347 DYNA PROP> 21.04835 -404.07572 241.84584 1.68955 348.70247 DYNA INTERN> 82.22529 108.94424 0.00000 39.09966 39.64208 DYNA EXTERN> -151.09472 -482.73143 0.00000 -276.53567 0.00000 DYNA PRESS> 0.00000 -232.46831 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 -405.98080 243.97825 -649.95906 295.48843 DYNA PROP> 20.77016 -403.84837 250.81306 2.13244 524.57469 DYNA INTERN> 79.94649 107.34181 0.00000 35.16617 32.20038 DYNA EXTERN> -147.08561 -485.39717 0.00000 -272.13113 0.00000 DYNA PRESS> 0.00000 -349.71646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.98080 243.97825 -649.95906 295.48843 DYNA PROP> 20.77016 -401.28361 250.81306 4.69720 524.57469 DYNA INTERN> 79.94649 107.34181 0.00000 35.16617 32.20038 DYNA EXTERN> -147.08561 -485.39717 0.00000 -272.13113 0.00000 DYNA PRESS> 0.00000 -349.71646 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 -405.95440 246.24398 -652.19838 298.23251 DYNA PROP> 20.76081 -403.91365 252.98165 2.04075 85.59546 DYNA INTERN> 69.70096 113.68235 0.00000 33.79267 43.86510 DYNA EXTERN> -159.73046 -484.82455 0.00000 -268.68445 0.00000 DYNA PRESS> 0.00000 -57.06364 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 -406.54899 249.50307 -656.05206 302.17968 DYNA PROP> 19.05887 -403.86763 255.50188 2.68136 -217.36312 DYNA INTERN> 70.65359 108.00064 0.00000 29.86503 35.12763 DYNA EXTERN> -150.37134 -480.55533 0.00000 -268.77228 0.00000 DYNA PRESS> 0.00000 144.90875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54899 249.50307 -656.05206 302.17968 DYNA PROP> 19.05887 -406.31514 255.50188 0.23385 -217.36312 DYNA INTERN> 70.65359 108.00064 0.00000 29.86503 35.12763 DYNA EXTERN> -150.37134 -480.55533 0.00000 -268.77228 0.00000 DYNA PRESS> 0.00000 144.90875 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 -406.26153 246.56485 -652.82637 298.62112 DYNA PROP> 19.93337 -403.92990 252.90318 2.33163 -253.04462 DYNA INTERN> 74.69483 100.73476 0.00000 36.76745 34.19636 DYNA EXTERN> -154.73246 -472.65056 0.00000 -271.83677 0.00000 DYNA PRESS> 0.00000 168.69641 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 -406.33124 234.10494 -640.43618 283.53060 DYNA PROP> 20.70763 -403.96780 240.74460 2.36345 121.65213 DYNA INTERN> 88.57458 104.00469 0.00000 35.04202 35.45922 DYNA EXTERN> -143.95712 -485.79602 0.00000 -273.76355 0.00000 DYNA PRESS> 0.00000 -81.10142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33124 234.10494 -640.43618 283.53060 DYNA PROP> 20.70763 -403.95819 240.74460 2.37305 121.65213 DYNA INTERN> 88.57458 104.00469 0.00000 35.04202 35.45922 DYNA EXTERN> -143.95712 -485.79602 0.00000 -273.76355 0.00000 DYNA PRESS> 0.00000 -81.10142 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 -406.94651 247.13310 -654.07962 299.30935 DYNA PROP> 19.45575 -403.77329 253.19172 3.17322 -35.20555 DYNA INTERN> 68.20328 99.58693 0.00000 35.19694 41.17672 DYNA EXTERN> -151.26154 -472.52693 0.00000 -274.45501 0.00000 DYNA PRESS> 0.00000 23.47036 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 -406.04488 247.98478 -654.02967 300.34084 DYNA PROP> 21.37955 -403.95172 254.92780 2.09317 479.51766 DYNA INTERN> 82.87720 105.01883 0.00000 27.20857 37.02061 DYNA EXTERN> -157.48946 -476.49298 0.00000 -272.17245 0.00000 DYNA PRESS> 0.00000 -319.67844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.17491 241.33873 -647.51364 292.29164 AVER PROP> 20.65496 -403.94762 248.02470 2.22729 233.64256 AVER INTERN> 80.38547 107.30155 0.00000 33.82673 35.13895 AVER EXTERN> -152.87358 -478.43023 0.00000 -272.86252 0.00000 AVER PRESS> 0.00000 -155.76171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1630.00000 0.40523 7.98727 8.26286 9.67359 FLUC PROP> 0.70163 0.09173 7.70638 0.43248 258.72663 FLUC INTERN> 6.61424 6.24723 0.00000 4.14183 4.05807 FLUC EXTERN> 7.03993 5.55103 0.00000 3.15756 0.00000 FLUC PRESS> 0.00000 172.48442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07514698E-04 2.07514698E-04 E AT STEP 0 : -404.05148 -404.05148 CORR. COEFFICIENT : 0.65305417 0.65305417 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.04488 247.98478 -654.02967 300.34084 DYNA PROP> 21.37955 -406.58910 254.92780 -0.54422 479.51766 DYNA INTERN> 82.87720 105.01883 0.00000 27.20857 37.02061 DYNA EXTERN> -157.48946 -476.49298 0.00000 -272.17245 0.00000 DYNA PRESS> 0.00000 -319.67844 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 -406.31592 238.43898 -644.75490 288.77967 DYNA PROP> 20.82786 -403.81039 245.12457 2.50553 453.01114 DYNA INTERN> 70.29887 113.19621 0.00000 27.75734 40.09292 DYNA EXTERN> -149.90553 -472.46916 0.00000 -273.72554 0.00000 DYNA PRESS> 0.00000 -302.00743 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 -405.97798 230.79148 -636.76946 279.51759 DYNA PROP> 20.69472 -404.08318 238.00500 1.89479 581.19813 DYNA INTERN> 85.50750 109.45455 0.00000 30.61682 37.42550 DYNA EXTERN> -148.95925 -475.02440 0.00000 -275.79017 0.00000 DYNA PRESS> 0.00000 -387.46542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97798 230.79148 -636.76946 279.51759 DYNA PROP> 20.69472 -404.68725 238.00500 1.29073 581.19813 DYNA INTERN> 85.50750 109.45455 0.00000 30.61682 37.42550 DYNA EXTERN> -148.95925 -475.02440 0.00000 -275.79017 0.00000 DYNA PRESS> 0.00000 -387.46542 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 -406.33329 238.26283 -644.59612 288.56633 DYNA PROP> 20.54320 -404.11338 245.19051 2.21991 339.82711 DYNA INTERN> 71.71838 118.30647 0.00000 32.11270 36.28080 DYNA EXTERN> -153.63099 -472.80901 0.00000 -276.57446 0.00000 DYNA PRESS> 0.00000 -226.55140 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 -406.73464 238.40465 -645.13929 288.73810 DYNA PROP> 20.35099 -403.99054 244.92737 2.74409 -150.61666 DYNA INTERN> 81.85964 110.10254 0.00000 32.91091 29.23806 DYNA EXTERN> -152.70157 -468.91172 0.00000 -277.63715 0.00000 DYNA PRESS> 0.00000 100.41111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.73464 238.40465 -645.13929 288.73810 DYNA PROP> 20.35099 -402.27842 244.92737 4.45621 -150.61666 DYNA INTERN> 81.85964 110.10254 0.00000 32.91091 29.23806 DYNA EXTERN> -152.70157 -468.91172 0.00000 -277.63715 0.00000 DYNA PRESS> 0.00000 100.41111 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 -406.34502 233.35847 -639.70349 282.62653 DYNA PROP> 20.83017 -404.06075 240.08507 2.28426 322.09462 DYNA INTERN> 71.19865 118.69822 0.00000 37.24568 42.46267 DYNA EXTERN> -163.20367 -469.47890 0.00000 -276.62614 0.00000 DYNA PRESS> 0.00000 -214.72975 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 -406.12758 243.48528 -649.61285 294.89137 DYNA PROP> 21.49632 -403.99565 250.57112 2.13193 417.33406 DYNA INTERN> 87.24680 100.76079 0.00000 32.23029 36.44655 DYNA EXTERN> -159.71498 -472.91282 0.00000 -273.66948 0.00000 DYNA PRESS> 0.00000 -278.22271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03778 OLD TEMPERATURE - 294.8914 NEW TEMPERATURE - 317.5920 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.3161450 VELOCITY : -5.71026144E-16 -2.29501373E-14 4.67793856E-03 ANGULAR MOMENTUM : 9.4393039 423.60278 -4.55512891E-11 KINETIC ENERGY : 3.84832582E-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> 815600 1631.20000 -387.56165 262.05120 -649.61285 317.37705 DYNA PROP> 21.49632 -385.19921 269.14455 2.36244 419.83239 DYNA INTERN> 87.24680 100.76079 0.00000 32.23029 36.44655 DYNA EXTERN> -159.71498 -472.91282 0.00000 -273.66948 0.00000 DYNA PRESS> 0.00000 -279.88826 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 -387.05247 244.32818 -631.38065 295.91224 DYNA PROP> 22.31172 -384.91452 251.75607 2.13795 21.58027 DYNA INTERN> 91.26364 107.59653 0.00000 40.51742 30.54747 DYNA EXTERN> -142.15888 -490.98482 0.00000 -268.16199 0.00000 DYNA PRESS> 0.00000 -14.38685 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 -386.35294 247.81330 -634.16624 300.13315 DYNA PROP> 22.94033 -385.00357 255.96467 1.34937 886.44252 DYNA INTERN> 96.46106 115.18209 0.00000 33.27181 34.55531 DYNA EXTERN> -168.14347 -474.12893 0.00000 -271.36411 0.00000 DYNA PRESS> 0.00000 -590.96168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97179 OLD TEMPERATURE - 300.1331 NEW TEMPERATURE - 283.4357 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.3153752 VELOCITY : 1.73511139E-15 3.23966585E-15 5.76027700E-04 ANGULAR MOMENTUM : 39.763903 -22.719947 6.31617310E-11 KINETIC ENERGY : 5.83511669E-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> 815800 1631.60000 -400.14185 234.02439 -634.16624 283.43304 DYNA PROP> 22.94033 -397.42587 242.17199 2.71598 884.79775 DYNA INTERN> 96.46106 115.18209 0.00000 33.27181 34.55531 DYNA EXTERN> -168.14347 -474.12893 0.00000 -271.36411 0.00000 DYNA PRESS> 0.00000 -589.86517 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 -401.01241 246.11821 -647.13062 298.08018 DYNA PROP> 22.01318 -398.96058 253.56552 2.05183 302.17790 DYNA INTERN> 82.99078 106.10091 0.00000 31.44624 36.16585 DYNA EXTERN> -154.26034 -478.62277 0.00000 -270.95129 0.00000 DYNA PRESS> 0.00000 -201.45194 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 -401.74827 256.55279 -658.30107 310.71778 DYNA PROP> 21.15926 -398.89816 263.47234 2.85012 74.32454 DYNA INTERN> 84.75507 95.95135 0.00000 36.81047 33.15903 DYNA EXTERN> -150.44459 -489.25078 0.00000 -269.28162 0.00000 DYNA PRESS> 0.00000 -49.54969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.49456 243.69518 -645.18974 295.14559 AVER PROP> 21.18404 -399.16244 250.68759 2.33212 258.93359 AVER INTERN> 82.23971 107.67457 0.00000 31.63030 36.89112 AVER EXTERN> -151.43145 -478.63653 0.00000 -273.55744 0.00000 AVER PRESS> 0.00000 -172.62239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1632.00000 7.36529 10.79208 9.31834 13.07057 FLUC PROP> 0.64688 7.39842 10.67914 0.37951 271.28455 FLUC INTERN> 6.83487 6.97309 0.00000 3.87653 3.87428 FLUC EXTERN> 6.62863 8.12400 0.00000 2.93438 0.00000 FLUC PRESS> 0.00000 180.85637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39583586E-02 1.39583586E-02 E AT STEP 0 : -406.14860 -406.14860 CORR. COEFFICIENT : 0.54463336 0.54463336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.74827 256.55279 -658.30107 310.71778 DYNA PROP> 21.15926 -398.96439 263.47234 2.78388 74.32454 DYNA INTERN> 84.75507 95.95135 0.00000 36.81047 33.15903 DYNA EXTERN> -150.44459 -489.25078 0.00000 -269.28162 0.00000 DYNA PRESS> 0.00000 -49.54969 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 -401.11207 232.25096 -633.36303 281.28520 DYNA PROP> 22.31691 -398.97877 240.12535 2.13330 113.51007 DYNA INTERN> 88.68624 109.28362 0.00000 38.61529 36.24133 DYNA EXTERN> -146.01704 -492.42473 0.00000 -267.74774 0.00000 DYNA PRESS> 0.00000 -75.67338 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 -401.00825 252.71118 -653.71943 306.06510 DYNA PROP> 22.20500 -399.00433 260.65935 2.00392 630.39711 DYNA INTERN> 92.66503 106.06988 0.00000 29.14037 28.58013 DYNA EXTERN> -156.21930 -484.65191 0.00000 -269.30364 0.00000 DYNA PRESS> 0.00000 -420.26474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.00825 252.71118 -653.71943 306.06510 DYNA PROP> 22.20500 -398.13158 260.65935 2.87667 630.39711 DYNA INTERN> 92.66503 106.06988 0.00000 29.14037 28.58013 DYNA EXTERN> -156.21930 -484.65191 0.00000 -269.30364 0.00000 DYNA PRESS> 0.00000 -420.26474 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 -401.03247 234.25546 -635.28792 283.71290 DYNA PROP> 22.87144 -399.14227 242.20730 1.89020 327.33397 DYNA INTERN> 96.50349 115.54704 0.00000 27.22467 36.98801 DYNA EXTERN> -156.07915 -483.85149 0.00000 -271.62048 0.00000 DYNA PRESS> 0.00000 -218.22265 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 -401.84680 262.51591 -664.36272 317.93987 DYNA PROP> 20.98304 -398.74591 269.52304 3.10089 220.36491 DYNA INTERN> 87.42284 95.72481 0.00000 24.85094 32.20844 DYNA EXTERN> -150.35298 -487.17099 0.00000 -267.04577 0.00000 DYNA PRESS> 0.00000 -146.90994 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> 816400 1632.80000 -401.84680 262.51591 -664.36272 317.93987 DYNA PROP> 20.98304 -397.67661 269.52304 4.17019 220.36491 DYNA INTERN> 87.42284 95.72481 0.00000 24.85094 32.20844 DYNA EXTERN> -150.35298 -487.17099 0.00000 -267.04577 0.00000 DYNA PRESS> 0.00000 -146.90994 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 -401.37406 252.11023 -653.48428 305.33727 DYNA PROP> 21.71762 -398.86447 259.40609 2.50959 504.42793 DYNA INTERN> 85.54970 106.11888 0.00000 34.12724 38.23047 DYNA EXTERN> -160.33580 -486.40167 0.00000 -270.77311 0.00000 DYNA PRESS> 0.00000 -336.28529 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 -401.54347 250.13881 -651.68228 302.94964 DYNA PROP> 20.52299 -398.69243 256.93576 2.85104 -131.83415 DYNA INTERN> 77.07584 106.76328 0.00000 30.82990 34.03447 DYNA EXTERN> -149.85730 -478.39784 0.00000 -272.13063 0.00000 DYNA PRESS> 0.00000 87.88944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.54347 250.13881 -651.68228 302.94964 DYNA PROP> 20.52299 -396.59742 256.93576 4.94605 -131.83415 DYNA INTERN> 77.07584 106.76328 0.00000 30.82990 34.03447 DYNA EXTERN> -149.85730 -478.39784 0.00000 -272.13063 0.00000 DYNA PRESS> 0.00000 87.88944 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 -401.33222 234.90805 -636.24027 284.50327 DYNA PROP> 22.00233 -399.07471 242.30371 2.25751 88.42002 DYNA INTERN> 80.56267 108.84200 0.00000 41.20725 41.56594 DYNA EXTERN> -167.27805 -468.22087 0.00000 -272.91922 0.00000 DYNA PRESS> 0.00000 -58.94668 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 -401.89611 251.37131 -653.26742 304.44236 DYNA PROP> 21.39475 -399.05575 258.29623 2.84036 313.13665 DYNA INTERN> 83.99624 99.23380 0.00000 31.33655 29.28370 DYNA EXTERN> -144.90455 -479.09967 0.00000 -273.11350 0.00000 DYNA PRESS> 0.00000 -208.75777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89611 251.37131 -653.26742 304.44236 DYNA PROP> 21.39475 -398.88703 258.29623 3.00908 313.13665 DYNA INTERN> 83.99624 99.23380 0.00000 31.33655 29.28370 DYNA EXTERN> -144.90455 -479.09967 0.00000 -273.11350 0.00000 DYNA PRESS> 0.00000 -208.75777 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 -401.32653 244.00979 -645.33632 295.52662 DYNA PROP> 21.99380 -399.01252 251.29909 2.31402 404.44329 DYNA INTERN> 91.96298 106.12670 0.00000 29.63162 32.75010 DYNA EXTERN> -164.43079 -473.83706 0.00000 -267.53988 0.00000 DYNA PRESS> 0.00000 -269.62886 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 -400.70807 226.68421 -627.39229 274.54317 DYNA PROP> 22.58980 -399.01995 234.44511 1.68813 15.56958 DYNA INTERN> 93.70335 116.64530 0.00000 33.52881 37.06330 DYNA EXTERN> -158.25463 -482.59918 0.00000 -267.47922 0.00000 DYNA PRESS> 0.00000 -10.37972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.39205 244.31206 -645.70411 295.89271 AVER PROP> 21.77371 -398.94696 251.64951 2.44508 252.04005 AVER INTERN> 86.60683 107.52026 0.00000 32.43623 34.89947 AVER EXTERN> -154.67462 -482.22840 0.00000 -270.26387 0.00000 AVER PRESS> 0.00000 -168.02670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1634.00000 0.42161 8.68402 8.95407 10.51745 FLUC PROP> 0.72986 0.11694 8.42767 0.44489 295.70745 FLUC INTERN> 6.97112 6.96414 0.00000 3.59965 4.09773 FLUC EXTERN> 6.28807 6.17878 0.00000 2.68449 0.00000 FLUC PRESS> 0.00000 197.13830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.93718623E-05 -5.93718623E-05 E AT STEP 0 : -398.91725 -398.91725 CORR. COEFFICIENT : -0.14656692 -0.14656692 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.70807 226.68421 -627.39229 274.54317 DYNA PROP> 22.58980 -397.95614 234.44511 2.75193 15.56958 DYNA INTERN> 93.70335 116.64530 0.00000 33.52881 37.06330 DYNA EXTERN> -158.25463 -482.59918 0.00000 -267.47922 0.00000 DYNA PRESS> 0.00000 -10.37972 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 -400.80556 240.67269 -641.47825 291.48497 DYNA PROP> 22.69284 -398.88401 248.33427 1.92155 249.50053 DYNA INTERN> 90.55026 124.86424 0.00000 33.92855 29.42621 DYNA EXTERN> -165.48682 -486.63841 0.00000 -268.12227 0.00000 DYNA PRESS> 0.00000 -166.33369 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 -401.78770 247.38786 -649.17556 299.61789 DYNA PROP> 20.40727 -398.87326 253.96916 2.91444 247.02761 DYNA INTERN> 75.69711 95.92455 0.00000 35.42231 46.97988 DYNA EXTERN> -143.75822 -486.78301 0.00000 -272.65817 0.00000 DYNA PRESS> 0.00000 -164.68507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.78770 247.38786 -649.17556 299.61789 DYNA PROP> 20.40727 -397.60557 253.96916 4.18213 247.02761 DYNA INTERN> 75.69711 95.92455 0.00000 35.42231 46.97988 DYNA EXTERN> -143.75822 -486.78301 0.00000 -272.65817 0.00000 DYNA PRESS> 0.00000 -164.68507 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 -400.45569 234.27910 -634.73480 283.74154 DYNA PROP> 22.54422 -398.94115 242.10221 1.51455 318.00850 DYNA INTERN> 88.73615 107.49696 0.00000 32.89583 45.25516 DYNA EXTERN> -165.04047 -471.97105 0.00000 -272.10738 0.00000 DYNA PRESS> 0.00000 -212.00567 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 -401.16181 242.43671 -643.59852 293.62143 DYNA PROP> 21.92150 -398.94146 249.70742 2.22035 330.69159 DYNA INTERN> 89.60180 109.59887 0.00000 35.53392 32.22595 DYNA EXTERN> -152.36995 -487.29375 0.00000 -270.89536 0.00000 DYNA PRESS> 0.00000 -220.46106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.16181 242.43671 -643.59852 293.62143 DYNA PROP> 21.92150 -397.05376 249.70742 4.10805 330.69159 DYNA INTERN> 89.60180 109.59887 0.00000 35.53392 32.22595 DYNA EXTERN> -152.36995 -487.29375 0.00000 -270.89536 0.00000 DYNA PRESS> 0.00000 -220.46106 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 -400.12424 233.53349 -633.65773 282.83850 DYNA PROP> 22.79076 -398.94550 241.44549 1.17875 398.22998 DYNA INTERN> 88.57940 112.75731 0.00000 36.99740 36.38178 DYNA EXTERN> -159.45189 -478.98865 0.00000 -269.93309 0.00000 DYNA PRESS> 0.00000 -265.48666 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 -401.49524 260.71468 -662.20992 315.75835 DYNA PROP> 20.66646 -398.86126 267.51350 2.63398 664.73577 DYNA INTERN> 77.90829 109.23756 0.00000 31.34088 32.24315 DYNA EXTERN> -160.39631 -482.14675 0.00000 -270.39675 0.00000 DYNA PRESS> 0.00000 -443.15718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.49524 260.71468 -662.20992 315.75835 DYNA PROP> 20.66646 -400.88563 267.51350 0.60961 664.73577 DYNA INTERN> 77.90829 109.23756 0.00000 31.34088 32.24315 DYNA EXTERN> -160.39631 -482.14675 0.00000 -270.39675 0.00000 DYNA PRESS> 0.00000 -443.15718 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 -400.63160 227.80894 -628.44054 275.90535 DYNA PROP> 22.43677 -399.01886 235.66139 1.61274 605.89335 DYNA INTERN> 92.86774 108.87482 0.00000 38.23191 31.37679 DYNA EXTERN> -154.77095 -474.91973 0.00000 -270.10112 0.00000 DYNA PRESS> 0.00000 -403.92890 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 -401.30745 245.21802 -646.52547 296.98995 DYNA PROP> 21.51726 -398.98226 252.32160 2.32519 95.48779 DYNA INTERN> 84.64785 111.61713 0.00000 34.98044 33.68924 DYNA EXTERN> -164.31842 -471.73304 0.00000 -275.40868 0.00000 DYNA PRESS> 0.00000 -63.65853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30745 245.21802 -646.52547 296.98995 DYNA PROP> 21.51726 -397.99684 252.32160 3.31061 95.48779 DYNA INTERN> 84.64785 111.61713 0.00000 34.98044 33.68924 DYNA EXTERN> -164.31842 -471.73304 0.00000 -275.40868 0.00000 DYNA PRESS> 0.00000 -63.65853 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 -401.32648 239.90162 -641.22811 290.55112 DYNA PROP> 21.22449 -398.99868 246.87675 2.32781 203.64095 DYNA INTERN> 82.05872 108.41472 0.00000 36.55015 34.86012 DYNA EXTERN> -150.38856 -477.60706 0.00000 -275.11620 0.00000 DYNA PRESS> 0.00000 -135.76064 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 -401.35170 237.72699 -639.07869 287.91737 DYNA PROP> 20.77705 -399.01496 244.52483 2.33674 121.85851 DYNA INTERN> 84.79311 108.06732 0.00000 36.02622 36.02302 DYNA EXTERN> -156.19587 -473.85486 0.00000 -273.93763 0.00000 DYNA PRESS> 0.00000 -81.23900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.28077 243.16502 -644.44579 294.50351 AVER PROP> 21.35401 -398.91607 250.25867 2.36470 245.31976 AVER INTERN> 84.13991 107.20142 0.00000 34.22617 35.43655 AVER EXTERN> -155.61297 -478.53558 0.00000 -271.30129 0.00000 AVER PRESS> 0.00000 -163.54651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1636.00000 0.42316 8.75798 9.05078 10.60702 FLUC PROP> 0.69562 0.09153 8.48134 0.45581 267.45277 FLUC INTERN> 6.95217 6.88946 0.00000 4.48320 4.27627 FLUC EXTERN> 6.59891 6.41444 0.00000 2.78199 0.00000 FLUC PRESS> 0.00000 178.30185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.57224385E-04 -1.57224385E-04 E AT STEP 0 : -398.83738 -398.83738 CORR. COEFFICIENT : -0.49587709 -0.49587709 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.35170 237.72699 -639.07869 287.91737 DYNA PROP> 20.77705 -400.06924 244.52483 1.28246 121.85851 DYNA INTERN> 84.79311 108.06732 0.00000 36.02622 36.02302 DYNA EXTERN> -156.19587 -473.85486 0.00000 -273.93763 0.00000 DYNA PRESS> 0.00000 -81.23900 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 -401.44437 247.73338 -649.17775 300.03636 DYNA PROP> 21.31289 -398.89350 254.55509 2.55087 446.21442 DYNA INTERN> 85.47415 108.59610 0.00000 30.59519 32.64610 DYNA EXTERN> -152.34659 -482.51078 0.00000 -271.63192 0.00000 DYNA PRESS> 0.00000 -297.47628 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 -401.38088 239.65215 -641.03303 290.24897 DYNA PROP> 21.01968 -398.88946 246.35464 2.49143 335.31071 DYNA INTERN> 87.95312 102.82868 0.00000 31.93115 39.70664 DYNA EXTERN> -146.40974 -482.90442 0.00000 -274.13848 0.00000 DYNA PRESS> 0.00000 -223.54047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.38088 239.65215 -641.03303 290.24897 DYNA PROP> 21.01968 -398.55880 246.35464 2.82208 335.31071 DYNA INTERN> 87.95312 102.82868 0.00000 31.93115 39.70664 DYNA EXTERN> -146.40974 -482.90442 0.00000 -274.13848 0.00000 DYNA PRESS> 0.00000 -223.54047 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 -401.64075 251.24855 -652.88930 304.29367 DYNA PROP> 21.05703 -398.99767 257.89600 2.64308 340.40917 DYNA INTERN> 86.25019 91.64550 0.00000 41.16054 37.59942 DYNA EXTERN> -158.94445 -474.95695 0.00000 -275.64354 0.00000 DYNA PRESS> 0.00000 -226.93944 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 -401.57468 257.07759 -658.65227 311.35337 DYNA PROP> 20.65003 -398.90267 263.82435 2.67201 445.91335 DYNA INTERN> 76.74462 106.45084 0.00000 34.52423 36.34009 DYNA EXTERN> -160.27980 -478.24495 0.00000 -274.18730 0.00000 DYNA PRESS> 0.00000 -297.27556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.57468 257.07759 -658.65227 311.35337 DYNA PROP> 20.65003 -398.05589 263.82435 3.51879 445.91335 DYNA INTERN> 76.74462 106.45084 0.00000 34.52423 36.34009 DYNA EXTERN> -160.27980 -478.24495 0.00000 -274.18730 0.00000 DYNA PRESS> 0.00000 -297.27556 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 -401.75806 257.74386 -659.50192 312.16032 DYNA PROP> 20.22521 -398.83371 264.19474 2.92435 253.60326 DYNA INTERN> 81.58542 104.42903 0.00000 30.02330 33.35040 DYNA EXTERN> -156.62687 -479.75006 0.00000 -272.51314 0.00000 DYNA PRESS> 0.00000 -169.06884 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 -401.29054 234.35875 -635.64929 283.83800 DYNA PROP> 21.09928 -398.99583 241.47626 2.29471 176.34963 DYNA INTERN> 76.76468 113.46010 0.00000 41.32444 40.92663 DYNA EXTERN> -158.67166 -475.59321 0.00000 -273.86028 0.00000 DYNA PRESS> 0.00000 -117.56642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.29054 234.35875 -635.64929 283.83800 DYNA PROP> 21.09928 -398.72187 241.47626 2.56867 176.34963 DYNA INTERN> 76.76468 113.46010 0.00000 41.32444 40.92663 DYNA EXTERN> -158.67166 -475.59321 0.00000 -273.86028 0.00000 DYNA PRESS> 0.00000 -117.56642 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 -401.31771 242.90128 -644.21899 294.18408 DYNA PROP> 20.95217 -398.97186 249.89390 2.34585 479.59297 DYNA INTERN> 84.24547 116.05110 0.00000 30.77110 31.50837 DYNA EXTERN> -151.87390 -479.72021 0.00000 -275.20093 0.00000 DYNA PRESS> 0.00000 -319.72865 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 -400.72339 236.34626 -637.06965 286.24512 DYNA PROP> 21.51888 -398.94343 243.71331 1.77996 591.44609 DYNA INTERN> 90.19268 116.86133 0.00000 32.31525 39.80659 DYNA EXTERN> -164.20943 -478.33652 0.00000 -273.69955 0.00000 DYNA PRESS> 0.00000 -394.29740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.72339 236.34626 -637.06965 286.24512 DYNA PROP> 21.51888 -396.73782 243.71331 3.98557 591.44609 DYNA INTERN> 90.19268 116.86133 0.00000 32.31525 39.80659 DYNA EXTERN> -164.20943 -478.33652 0.00000 -273.69955 0.00000 DYNA PRESS> 0.00000 -394.29740 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 -400.85090 244.95516 -645.80607 296.67159 DYNA PROP> 21.56844 -398.82742 252.15598 2.02348 4.16096 DYNA INTERN> 86.62926 96.54256 0.00000 36.00264 35.38706 DYNA EXTERN> -150.56737 -477.31871 0.00000 -272.48151 0.00000 DYNA PRESS> 0.00000 -2.77397 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 -400.86640 239.10281 -639.96922 289.58366 DYNA PROP> 22.13134 -398.98642 246.47244 1.87998 231.06262 DYNA INTERN> 92.52515 94.98066 0.00000 45.44619 38.76402 DYNA EXTERN> -146.00198 -490.46939 0.00000 -275.21386 0.00000 DYNA PRESS> 0.00000 -154.04174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.24508 243.25964 -644.50472 294.61810 AVER PROP> 21.18046 -398.92300 250.22368 2.32208 247.25537 AVER INTERN> 83.37079 108.52416 0.00000 33.71084 35.94576 AVER EXTERN> -153.63476 -478.81183 0.00000 -273.60969 0.00000 AVER PRESS> 0.00000 -164.83691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1638.00000 0.34140 8.31543 8.53579 10.07103 FLUC PROP> 0.58841 0.08145 8.09492 0.36165 278.71561 FLUC INTERN> 6.54914 6.82776 0.00000 4.49057 3.75720 FLUC EXTERN> 6.64005 5.74808 0.00000 1.76788 0.00000 FLUC PRESS> 0.00000 185.81041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.50835798E-05 5.50835798E-05 E AT STEP 0 : -398.95057 -398.95057 CORR. COEFFICIENT : 0.19522932 0.19522932 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.86640 239.10281 -639.96922 289.58366 DYNA PROP> 22.13134 -396.14862 246.47244 4.71778 231.06262 DYNA INTERN> 92.52515 94.98066 0.00000 45.44619 38.76402 DYNA EXTERN> -146.00198 -490.46939 0.00000 -275.21386 0.00000 DYNA PRESS> 0.00000 -154.04174 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 -401.28635 249.65154 -650.93789 302.35949 DYNA PROP> 21.31496 -398.86583 256.61609 2.42052 211.24430 DYNA INTERN> 87.69646 107.78838 0.00000 32.43773 32.38277 DYNA EXTERN> -157.55235 -474.98332 0.00000 -278.70756 0.00000 DYNA PRESS> 0.00000 -140.82953 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 -401.26917 250.02124 -651.29042 302.80725 DYNA PROP> 20.86576 -399.03686 257.04770 2.23231 140.21099 DYNA INTERN> 72.65701 102.71764 0.00000 31.66309 38.56058 DYNA EXTERN> -163.92720 -455.80917 0.00000 -277.15237 0.00000 DYNA PRESS> 0.00000 -93.47399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.26917 250.02124 -651.29042 302.80725 DYNA PROP> 20.86576 -395.57836 257.04770 5.69081 140.21099 DYNA INTERN> 72.65701 102.71764 0.00000 31.66309 38.56058 DYNA EXTERN> -163.92720 -455.80917 0.00000 -277.15237 0.00000 DYNA PRESS> 0.00000 -93.47399 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 -400.66972 220.92559 -621.59531 267.56874 DYNA PROP> 22.50230 -398.94678 228.39540 1.72295 345.48833 DYNA INTERN> 107.36336 107.79728 0.00000 31.09179 28.09875 DYNA EXTERN> -160.87193 -462.58651 0.00000 -272.48806 0.00000 DYNA PRESS> 0.00000 -230.32555 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 -401.53210 248.98083 -650.51293 301.54718 DYNA PROP> 20.63318 -398.89015 255.53759 2.64196 341.21125 DYNA INTERN> 71.02886 115.85971 0.00000 36.77646 37.42036 DYNA EXTERN> -163.30831 -474.77811 0.00000 -273.51191 0.00000 DYNA PRESS> 0.00000 -227.47417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03991 OLD TEMPERATURE - 301.5472 NEW TEMPERATURE - 326.0939 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.120614 VELOCITY : 1.94884373E-14 1.45960469E-15 5.84343758E-03 ANGULAR MOMENTUM : 265.66659 -23.196549 -3.91807642E-10 KINETIC ENERGY : 6.00481493E-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> 819400 1638.80000 -381.38440 269.12853 -650.51293 325.94859 DYNA PROP> 20.63318 -379.19853 275.69136 2.18587 343.79120 DYNA INTERN> 71.02886 115.85971 0.00000 36.77646 37.42036 DYNA EXTERN> -163.30831 -474.77811 0.00000 -273.51191 0.00000 DYNA PRESS> 0.00000 -229.19413 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 -381.30426 251.88623 -633.19049 305.06599 DYNA PROP> 20.75828 -378.37752 258.62403 2.92673 426.29766 DYNA INTERN> 83.18740 118.23055 0.00000 30.78784 40.69619 DYNA EXTERN> -152.30081 -479.35293 0.00000 -274.43873 0.00000 DYNA PRESS> 0.00000 -284.19844 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 -380.52694 257.83551 -638.36244 312.27131 DYNA PROP> 22.37493 -378.46826 265.68955 2.05867 297.13819 DYNA INTERN> 81.77012 121.49958 0.00000 29.56179 38.76666 DYNA EXTERN> -156.44105 -479.68740 0.00000 -273.83213 0.00000 DYNA PRESS> 0.00000 -198.09213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98513 OLD TEMPERATURE - 312.2713 NEW TEMPERATURE - 303.0564 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.103604 VELOCITY : -2.41264070E-15 5.89359587E-15 3.60706779E-03 ANGULAR MOMENTUM : -26.348780 -94.786664 -1.77234221E-11 KINETIC ENERGY : 2.28808112E-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> 819600 1639.20000 -388.16607 250.19637 -638.36244 303.01935 DYNA PROP> 22.37493 -385.54762 258.04677 2.61845 295.94487 DYNA INTERN> 81.77012 121.49958 0.00000 29.56179 38.76666 DYNA EXTERN> -156.44105 -479.68740 0.00000 -273.83213 0.00000 DYNA PRESS> 0.00000 -197.29658 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 -389.10565 258.43845 -647.54409 313.00154 DYNA PROP> 21.13330 -386.23633 265.39944 2.86932 334.07708 DYNA INTERN> 83.31253 104.32696 0.00000 34.63957 34.25336 DYNA EXTERN> -158.43337 -472.03401 0.00000 -273.60914 0.00000 DYNA PRESS> 0.00000 -222.71805 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 -389.00964 246.70994 -635.71958 298.79684 DYNA PROP> 21.53627 -386.11229 253.70303 2.89735 290.33213 DYNA INTERN> 85.97966 120.94256 0.00000 29.54773 28.48209 DYNA EXTERN> -157.75470 -469.71392 0.00000 -273.20299 0.00000 DYNA PRESS> 0.00000 -193.55475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.00964 246.70994 -635.71958 298.79684 DYNA PROP> 21.53627 -387.05812 253.70303 1.95151 290.33213 DYNA INTERN> 85.97966 120.94256 0.00000 29.54773 28.48209 DYNA EXTERN> -157.75470 -469.71392 0.00000 -273.20299 0.00000 DYNA PRESS> 0.00000 -193.55475 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 -388.76683 251.52006 -640.28689 304.62251 DYNA PROP> 21.23944 -386.19329 258.76854 2.57354 339.74557 DYNA INTERN> 94.40760 108.17894 0.00000 34.58662 32.07534 DYNA EXTERN> -162.95740 -472.59826 0.00000 -273.97974 0.00000 DYNA PRESS> 0.00000 -226.49705 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 -388.60499 240.90616 -629.51115 291.76774 DYNA PROP> 22.10139 -386.19307 248.44619 2.41192 228.62615 DYNA INTERN> 86.26405 95.41085 0.00000 35.16909 36.02169 DYNA EXTERN> -133.04368 -476.57024 0.00000 -272.76290 0.00000 DYNA PRESS> 0.00000 -152.41743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -392.14408 246.85467 -638.99876 298.97213 AVER PROP> 21.42157 -389.74878 254.04134 2.39531 255.04431 AVER INTERN> 85.31893 109.04697 0.00000 32.78004 36.38402 AVER EXTERN> -152.77095 -475.71444 0.00000 -274.04333 0.00000 AVER PRESS> 0.00000 -170.02954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1640.00000 8.00785 9.76248 9.47768 11.82359 FLUC PROP> 0.62401 8.05012 9.67008 0.39008 245.94544 FLUC INTERN> 6.61615 6.77007 0.00000 3.97515 4.60223 FLUC EXTERN> 6.36400 7.00826 0.00000 2.27605 0.00000 FLUC PRESS> 0.00000 163.96363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.83731857E-02 1.83731857E-02 E AT STEP 0 : -398.94456 -398.94456 CORR. COEFFICIENT : 0.65885730 0.65885730 VELOCITIES HAVE BEEN SCALED - 0.98419 OLD TEMPERATURE - 291.7677 NEW TEMPERATURE - 282.6150 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.060243 VELOCITY : 3.67813122E-16 -1.90856571E-15 5.56623451E-03 ANGULAR MOMENTUM : 46.096161 80.016099 2.55294468E-11 KINETIC ENERGY : 5.44861106E-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> 820000 1640.00000 -396.22374 233.28741 -629.51115 282.54047 DYNA PROP> 22.10139 -393.70862 240.82501 2.51512 227.54984 DYNA INTERN> 86.26405 95.41085 0.00000 35.16909 36.02169 DYNA EXTERN> -133.04368 -476.57024 0.00000 -272.76290 0.00000 DYNA PRESS> 0.00000 -151.69990 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 -396.14655 233.90883 -630.05538 283.29309 DYNA PROP> 22.49208 -393.99072 241.72624 2.15583 865.08900 DYNA INTERN> 104.59773 102.39804 0.00000 36.43957 33.58819 DYNA EXTERN> -154.49446 -477.68699 0.00000 -274.89744 0.00000 DYNA PRESS> 0.00000 -576.72600 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 -396.29452 230.83400 -627.12851 279.56907 DYNA PROP> 22.21575 -393.96632 238.32009 2.32820 606.05578 DYNA INTERN> 92.70599 102.74070 0.00000 41.66081 36.60795 DYNA EXTERN> -157.92857 -465.85506 0.00000 -277.06033 0.00000 DYNA PRESS> 0.00000 -404.03719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.29452 230.83400 -627.12851 279.56907 DYNA PROP> 22.21575 -393.18499 238.32009 3.10952 606.05578 DYNA INTERN> 92.70599 102.74070 0.00000 41.66081 36.60795 DYNA EXTERN> -157.92857 -465.85506 0.00000 -277.06033 0.00000 DYNA PRESS> 0.00000 -404.03719 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 -396.21755 238.99822 -635.21577 289.45699 DYNA PROP> 21.74507 -393.93091 246.58732 2.28664 366.55668 DYNA INTERN> 82.52131 128.54938 0.00000 33.55697 29.33155 DYNA EXTERN> -160.21212 -471.05650 0.00000 -277.90636 0.00000 DYNA PRESS> 0.00000 -244.37112 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 -395.76152 229.38018 -625.14170 277.80832 DYNA PROP> 22.48935 -393.89831 237.36488 1.86321 438.29113 DYNA INTERN> 92.74162 110.25206 0.00000 36.24444 29.55788 DYNA EXTERN> -144.78590 -474.79534 0.00000 -274.35645 0.00000 DYNA PRESS> 0.00000 -292.19409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.76152 229.38018 -625.14170 277.80832 DYNA PROP> 22.48935 -394.57227 237.36488 1.18925 438.29113 DYNA INTERN> 92.74162 110.25206 0.00000 36.24444 29.55788 DYNA EXTERN> -144.78590 -474.79534 0.00000 -274.35645 0.00000 DYNA PRESS> 0.00000 -292.19409 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 -396.84323 256.06241 -652.90564 310.12387 DYNA PROP> 21.25270 -393.86091 262.98969 2.98232 392.85994 DYNA INTERN> 86.76331 92.51463 0.00000 40.71107 32.34801 DYNA EXTERN> -150.63393 -479.68279 0.00000 -274.92593 0.00000 DYNA PRESS> 0.00000 -261.90663 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 -396.19307 242.47340 -638.66647 293.66587 DYNA PROP> 21.36625 -393.69653 249.72106 2.49654 8.22816 DYNA INTERN> 87.77840 98.95433 0.00000 42.16767 37.46635 DYNA EXTERN> -150.19505 -482.64764 0.00000 -272.19053 0.00000 DYNA PRESS> 0.00000 -5.48544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.19307 242.47340 -638.66647 293.66587 DYNA PROP> 21.36625 -392.13627 249.72106 4.05680 8.22816 DYNA INTERN> 87.77840 98.95433 0.00000 42.16767 37.46635 DYNA EXTERN> -150.19505 -482.64764 0.00000 -272.19053 0.00000 DYNA PRESS> 0.00000 -5.48544 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 -396.07076 252.19659 -648.26735 305.44187 DYNA PROP> 21.48419 -393.79310 259.47204 2.27765 386.75943 DYNA INTERN> 86.59920 98.18253 0.00000 38.93861 31.17061 DYNA EXTERN> -154.50789 -474.81220 0.00000 -273.83821 0.00000 DYNA PRESS> 0.00000 -257.83962 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 -396.61581 255.08478 -651.70059 308.93983 DYNA PROP> 21.23678 -393.78673 262.06033 2.82907 444.04516 DYNA INTERN> 96.85597 83.15864 0.00000 44.71536 34.03932 DYNA EXTERN> -156.84053 -481.61001 0.00000 -272.01934 0.00000 DYNA PRESS> 0.00000 -296.03011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.61581 255.08478 -651.70059 308.93983 DYNA PROP> 21.23678 -393.31226 262.06033 3.30354 444.04516 DYNA INTERN> 96.85597 83.15864 0.00000 44.71536 34.03932 DYNA EXTERN> -156.84053 -481.61001 0.00000 -272.01934 0.00000 DYNA PRESS> 0.00000 -296.03011 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 -396.73786 246.63653 -643.37439 298.70793 DYNA PROP> 20.83248 -393.92187 253.81995 2.81599 135.63786 DYNA INTERN> 75.67766 99.85839 0.00000 45.16051 38.60609 DYNA EXTERN> -147.90161 -479.61812 0.00000 -275.15730 0.00000 DYNA PRESS> 0.00000 -90.42524 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 -396.69746 255.48797 -652.18543 309.42815 DYNA PROP> 20.90213 -393.84705 262.39695 2.85040 30.51967 DYNA INTERN> 76.56768 103.61570 0.00000 37.82568 31.42611 DYNA EXTERN> -141.82227 -486.24628 0.00000 -273.55205 0.00000 DYNA PRESS> 0.00000 -20.34645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.34090 242.55286 -638.89376 293.76209 AVER PROP> 21.63676 -393.88789 249.91277 2.45302 258.15002 AVER INTERN> 85.50505 106.35612 0.00000 38.32491 34.51818 AVER EXTERN> -151.64465 -477.17992 0.00000 -274.77345 0.00000 AVER PRESS> 0.00000 -172.10001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1642.00000 0.40839 8.78180 9.05334 10.63586 FLUC PROP> 0.65421 0.10209 8.51378 0.42926 263.69661 FLUC INTERN> 6.73481 7.01381 0.00000 4.05773 4.09107 FLUC EXTERN> 6.19534 5.70528 0.00000 1.67685 0.00000 FLUC PRESS> 0.00000 175.79774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.25687253E-04 1.25687253E-04 E AT STEP 0 : -393.95079 -393.95079 CORR. COEFFICIENT : 0.35539171 0.35539171 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.69746 255.48797 -652.18543 309.42815 DYNA PROP> 20.90213 -394.84865 262.39695 1.84881 30.51967 DYNA INTERN> 76.56768 103.61570 0.00000 37.82568 31.42611 DYNA EXTERN> -141.82227 -486.24628 0.00000 -273.55205 0.00000 DYNA PRESS> 0.00000 -20.34645 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 -396.38592 252.68953 -649.07546 306.03889 DYNA PROP> 21.39806 -393.82311 259.68241 2.56281 -25.31500 DYNA INTERN> 81.55674 107.85650 0.00000 29.77238 29.46065 DYNA EXTERN> -158.01136 -467.40194 0.00000 -272.30842 0.00000 DYNA PRESS> 0.00000 16.87667 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 -396.25091 246.43109 -642.68201 298.45913 DYNA PROP> 21.19551 -393.84784 253.63794 2.40307 420.35193 DYNA INTERN> 89.69036 124.78557 0.00000 29.35889 25.89869 DYNA EXTERN> -161.86646 -481.96132 0.00000 -268.58773 0.00000 DYNA PRESS> 0.00000 -280.23462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.25091 246.43109 -642.68201 298.45913 DYNA PROP> 21.19551 -393.03652 253.63794 3.21439 420.35193 DYNA INTERN> 89.69036 124.78557 0.00000 29.35889 25.89869 DYNA EXTERN> -161.86646 -481.96132 0.00000 -268.58773 0.00000 DYNA PRESS> 0.00000 -280.23462 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 -396.44405 249.35388 -645.79793 301.99899 DYNA PROP> 20.88604 -393.93351 256.42563 2.51054 296.04354 DYNA INTERN> 82.71758 108.13883 0.00000 33.00189 35.65725 DYNA EXTERN> -158.70344 -476.46491 0.00000 -270.14514 0.00000 DYNA PRESS> 0.00000 -197.36236 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 -396.22567 255.47713 -651.70280 309.41501 DYNA PROP> 21.00557 -393.92033 262.44132 2.30534 593.12861 DYNA INTERN> 83.09740 109.34800 0.00000 32.07591 30.07859 DYNA EXTERN> -155.36896 -478.08298 0.00000 -272.85076 0.00000 DYNA PRESS> 0.00000 -395.41907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99097 OLD TEMPERATURE - 309.4150 NEW TEMPERATURE - 303.8536 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -10.016075 VELOCITY : 2.56363750E-14 -2.08511348E-15 4.34254662E-03 ANGULAR MOMENTUM : 89.408916 50.372667 -8.72119724E-11 KINETIC ENERGY : 3.31628456E-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> 821400 1642.80000 -400.86014 250.84265 -651.70280 303.80208 DYNA PROP> 21.00557 -398.53781 257.80463 2.32233 592.45321 DYNA INTERN> 83.09740 109.34800 0.00000 32.07591 30.07859 DYNA EXTERN> -155.36896 -478.08298 0.00000 -272.85076 0.00000 DYNA PRESS> 0.00000 -394.96881 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 -400.98594 247.12563 -648.11157 299.30030 DYNA PROP> 21.28561 -398.72326 254.08517 2.26268 381.54753 DYNA INTERN> 88.00048 105.09601 0.00000 39.11404 37.54469 DYNA EXTERN> -155.83835 -488.88902 0.00000 -273.13943 0.00000 DYNA PRESS> 0.00000 -254.36502 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 -400.61503 244.75818 -645.37321 296.43302 DYNA PROP> 21.79265 -398.73363 252.18309 1.88140 385.60382 DYNA INTERN> 82.08469 112.87407 0.00000 37.91502 28.69685 DYNA EXTERN> -146.10180 -487.17186 0.00000 -273.67018 0.00000 DYNA PRESS> 0.00000 -257.06921 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> 821600 1643.20000 -400.61503 244.75818 -645.37321 296.43302 DYNA PROP> 21.79265 -397.00672 252.18309 3.60831 385.60382 DYNA INTERN> 82.08469 112.87407 0.00000 37.91502 28.69685 DYNA EXTERN> -146.10180 -487.17186 0.00000 -273.67018 0.00000 DYNA PRESS> 0.00000 -257.06921 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 -401.13405 236.47611 -637.61015 286.40238 DYNA PROP> 21.30642 -398.72313 243.46649 2.41092 38.60856 DYNA INTERN> 80.97634 104.36028 0.00000 39.56428 33.36607 DYNA EXTERN> -156.90545 -469.38290 0.00000 -269.58878 0.00000 DYNA PRESS> 0.00000 -25.73904 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 -400.72553 252.42122 -653.14674 305.71392 DYNA PROP> 21.27573 -398.60779 259.73207 2.11774 105.69676 DYNA INTERN> 84.10273 95.69266 0.00000 32.55015 37.40195 DYNA EXTERN> -151.86588 -488.18822 0.00000 -262.84014 0.00000 DYNA PRESS> 0.00000 -70.46451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.72553 252.42122 -653.14674 305.71392 DYNA PROP> 21.27573 -400.30418 259.73207 0.42134 105.69676 DYNA INTERN> 84.10273 95.69266 0.00000 32.55015 37.40195 DYNA EXTERN> -151.86588 -488.18822 0.00000 -262.84014 0.00000 DYNA PRESS> 0.00000 -70.46451 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 -400.68321 253.50966 -654.19288 307.03217 DYNA PROP> 21.31792 -398.70688 260.80939 1.97633 -423.27378 DYNA INTERN> 77.25425 98.34058 0.00000 30.80193 34.74097 DYNA EXTERN> -145.13627 -489.53875 0.00000 -260.65558 0.00000 DYNA PRESS> 0.00000 282.18252 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 -400.85306 238.86810 -639.72116 289.29939 DYNA PROP> 20.69631 -398.64646 245.95759 2.20660 187.97727 DYNA INTERN> 74.96037 119.91278 0.00000 36.67817 35.50982 DYNA EXTERN> -160.33393 -479.88490 0.00000 -266.56348 0.00000 DYNA PRESS> 0.00000 -125.31818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.11025 245.18020 -644.29045 296.94414 AVER PROP> 21.05644 -396.76083 252.22900 2.34942 258.16226 AVER INTERN> 82.58605 109.63864 0.00000 34.59301 33.81762 AVER EXTERN> -155.32193 -480.09097 0.00000 -269.51287 0.00000 AVER PRESS> 0.00000 -172.10817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1644.00000 2.34445 8.51138 8.39545 10.30835 FLUC PROP> 0.63319 2.33889 8.32079 0.37767 261.33517 FLUC INTERN> 6.23795 7.52016 0.00000 4.55735 3.75279 FLUC EXTERN> 6.72088 5.94275 0.00000 4.00074 0.00000 FLUC PRESS> 0.00000 174.22344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.84480672E-03 -6.84480672E-03 E AT STEP 0 : -393.33500 -393.33500 CORR. COEFFICIENT : -0.84481442 -0.84481442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.85306 238.86810 -639.72116 289.29939 DYNA PROP> 20.69631 -398.85545 245.95759 1.99761 187.97727 DYNA INTERN> 74.96037 119.91278 0.00000 36.67817 35.50982 DYNA EXTERN> -160.33393 -479.88490 0.00000 -266.56348 0.00000 DYNA PRESS> 0.00000 -125.31818 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 -400.65562 238.70963 -639.36525 289.10746 DYNA PROP> 21.67010 -398.76641 246.13061 1.88921 14.25977 DYNA INTERN> 76.73802 118.76183 0.00000 29.31207 36.57585 DYNA EXTERN> -155.31802 -479.71490 0.00000 -265.72009 0.00000 DYNA PRESS> 0.00000 -9.50651 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 -400.61566 235.63144 -636.24710 285.37939 DYNA PROP> 21.59219 -398.74470 243.11227 1.87095 117.16348 DYNA INTERN> 77.65774 120.75937 0.00000 41.09593 34.62926 DYNA EXTERN> -155.85676 -483.96125 0.00000 -270.57138 0.00000 DYNA PRESS> 0.00000 -78.10899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.61566 235.63144 -636.24710 285.37939 DYNA PROP> 21.59219 -397.89000 243.11227 2.72566 117.16348 DYNA INTERN> 77.65774 120.75937 0.00000 41.09593 34.62926 DYNA EXTERN> -155.85676 -483.96125 0.00000 -270.57138 0.00000 DYNA PRESS> 0.00000 -78.10899 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 -400.89119 245.18212 -646.07330 296.94646 DYNA PROP> 20.58031 -398.46628 252.26530 2.42490 469.08831 DYNA INTERN> 77.87854 117.35322 0.00000 30.18039 35.55856 DYNA EXTERN> -160.78291 -479.33929 0.00000 -266.92182 0.00000 DYNA PRESS> 0.00000 -312.72554 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 -400.86598 251.33085 -652.19683 304.39335 DYNA PROP> 20.20691 -398.59129 258.25827 2.27469 -238.16872 DYNA INTERN> 64.27415 124.37354 0.00000 30.35482 40.08837 DYNA EXTERN> -156.31815 -489.89051 0.00000 -265.07906 0.00000 DYNA PRESS> 0.00000 158.77915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.86598 251.33085 -652.19683 304.39335 DYNA PROP> 20.20691 -398.05648 258.25827 2.80950 -238.16872 DYNA INTERN> 64.27415 124.37354 0.00000 30.35482 40.08837 DYNA EXTERN> -156.31815 -489.89051 0.00000 -265.07906 0.00000 DYNA PRESS> 0.00000 158.77915 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 -401.46002 253.17993 -654.63995 306.63281 DYNA PROP> 19.37806 -398.62683 259.53162 2.83319 102.15667 DYNA INTERN> 75.10276 123.71243 0.00000 33.99162 34.21524 DYNA EXTERN> -165.81563 -489.76085 0.00000 -266.08553 0.00000 DYNA PRESS> 0.00000 -68.10445 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 -400.65240 235.47374 -636.12615 285.18840 DYNA PROP> 21.57243 -398.87244 242.96911 1.77997 251.59766 DYNA INTERN> 86.26767 114.05761 0.00000 35.36876 40.02742 DYNA EXTERN> -153.21580 -492.88028 0.00000 -265.75153 0.00000 DYNA PRESS> 0.00000 -167.73177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.65240 235.47374 -636.12615 285.18840 DYNA PROP> 21.57243 -399.12090 242.96911 1.53150 251.59766 DYNA INTERN> 86.26767 114.05761 0.00000 35.36876 40.02742 DYNA EXTERN> -153.21580 -492.88028 0.00000 -265.75153 0.00000 DYNA PRESS> 0.00000 -167.73177 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 -401.29521 252.17583 -653.47104 305.41673 DYNA PROP> 20.56307 -398.56598 258.95694 2.72923 150.99947 DYNA INTERN> 83.78917 106.56817 0.00000 36.39300 23.04832 DYNA EXTERN> -147.12578 -487.21505 0.00000 -268.92888 0.00000 DYNA PRESS> 0.00000 -100.66631 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 -400.59054 231.57388 -632.16443 280.46517 DYNA PROP> 21.59747 -398.78312 239.12734 1.80743 253.10462 DYNA INTERN> 86.43678 120.57668 0.00000 34.59931 26.98255 DYNA EXTERN> -147.02232 -481.60953 0.00000 -272.12790 0.00000 DYNA PRESS> 0.00000 -168.73641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.59054 231.57388 -632.16443 280.46517 DYNA PROP> 21.59747 -401.91645 239.12734 -1.32591 253.10462 DYNA INTERN> 86.43678 120.57668 0.00000 34.59931 26.98255 DYNA EXTERN> -147.02232 -481.60953 0.00000 -272.12790 0.00000 DYNA PRESS> 0.00000 -168.73641 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 -400.70877 242.55290 -643.26167 293.76215 DYNA PROP> 21.37809 -398.75591 250.15368 1.95286 226.46465 DYNA INTERN> 77.09253 112.89354 0.00000 33.30469 34.38335 DYNA EXTERN> -152.01091 -476.60080 0.00000 -272.32406 0.00000 DYNA PRESS> 0.00000 -150.97643 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 -400.41007 231.38862 -631.79869 280.24079 DYNA PROP> 21.62730 -398.93920 239.23312 1.47087 256.94878 DYNA INTERN> 88.88446 109.25359 0.00000 38.03586 35.30788 DYNA EXTERN> -144.04307 -484.94685 0.00000 -274.29056 0.00000 DYNA PRESS> 0.00000 -171.29919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.03446 244.82768 -645.86213 296.51719 AVER PROP> 20.88225 -398.69019 251.86122 2.34426 254.88639 AVER INTERN> 78.72648 111.61610 0.00000 35.55374 34.82263 AVER EXTERN> -153.32147 -484.68640 0.00000 -268.57322 0.00000 AVER PRESS> 0.00000 -169.92426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1646.00000 0.40708 8.18786 8.43180 9.91654 FLUC PROP> 0.66283 0.10589 7.93436 0.42932 220.41609 FLUC INTERN> 6.29248 7.76135 0.00000 4.01343 3.93434 FLUC EXTERN> 7.02746 6.69526 0.00000 2.91526 0.00000 FLUC PRESS> 0.00000 146.94406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18006035E-04 -1.18006035E-04 E AT STEP 0 : -398.63113 -398.63113 CORR. COEFFICIENT : -0.32170106 -0.32170106 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.41007 231.38862 -631.79869 280.24079 DYNA PROP> 21.62730 -397.70976 239.23312 2.70031 256.94878 DYNA INTERN> 88.88446 109.25359 0.00000 38.03586 35.30788 DYNA EXTERN> -144.04307 -484.94685 0.00000 -274.29056 0.00000 DYNA PRESS> 0.00000 -171.29919 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 -401.12008 236.82430 -637.94439 286.82409 DYNA PROP> 21.02528 -398.79631 243.82557 2.32377 408.08737 DYNA INTERN> 91.48464 119.95885 0.00000 31.82647 28.09684 DYNA EXTERN> -156.76469 -480.62130 0.00000 -271.92520 0.00000 DYNA PRESS> 0.00000 -272.05824 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 -400.22888 230.61778 -630.84666 279.30721 DYNA PROP> 21.70497 -398.77945 238.29068 1.44943 280.23446 DYNA INTERN> 81.66971 112.11236 0.00000 32.21904 41.39823 DYNA EXTERN> -153.48407 -475.81617 0.00000 -268.94575 0.00000 DYNA PRESS> 0.00000 -186.82298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.22888 230.61778 -630.84666 279.30721 DYNA PROP> 21.70497 -397.06326 238.29068 3.16562 280.23446 DYNA INTERN> 81.66971 112.11236 0.00000 32.21904 41.39823 DYNA EXTERN> -153.48407 -475.81617 0.00000 -268.94575 0.00000 DYNA PRESS> 0.00000 -186.82298 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 -401.60321 252.59585 -654.19906 305.92542 DYNA PROP> 19.91891 -398.63869 259.08242 2.96452 517.58744 DYNA INTERN> 83.13351 108.82718 0.00000 33.73257 34.03088 DYNA EXTERN> -169.08202 -470.99247 0.00000 -273.84870 0.00000 DYNA PRESS> 0.00000 -345.05829 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 -401.57159 258.65019 -660.22179 313.25800 DYNA PROP> 20.24857 -398.51617 264.93825 3.05543 391.59462 DYNA INTERN> 78.29267 92.33895 0.00000 33.93377 38.92774 DYNA EXTERN> -150.85365 -483.14573 0.00000 -269.71554 0.00000 DYNA PRESS> 0.00000 -261.06308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.57159 258.65019 -660.22179 313.25800 DYNA PROP> 20.24857 -398.34951 264.93825 3.22208 391.59462 DYNA INTERN> 78.29267 92.33895 0.00000 33.93377 38.92774 DYNA EXTERN> -150.85365 -483.14573 0.00000 -269.71554 0.00000 DYNA PRESS> 0.00000 -261.06308 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 -400.55241 243.21260 -643.76501 294.56112 DYNA PROP> 21.74293 -398.60849 250.60207 1.94392 327.71985 DYNA INTERN> 81.71235 112.78017 0.00000 32.01062 31.10221 DYNA EXTERN> -146.16578 -486.29067 0.00000 -268.91391 0.00000 DYNA PRESS> 0.00000 -218.47990 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 -400.79770 239.31343 -640.11112 289.83873 DYNA PROP> 21.43990 -398.65191 246.84629 2.14579 -76.71124 DYNA INTERN> 78.12264 110.68520 0.00000 33.13622 35.51684 DYNA EXTERN> -141.01120 -487.64574 0.00000 -268.91507 0.00000 DYNA PRESS> 0.00000 51.14082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.79770 239.31343 -640.11112 289.83873 DYNA PROP> 21.43990 -399.17003 246.84629 1.62767 -76.71124 DYNA INTERN> 78.12264 110.68520 0.00000 33.13622 35.51684 DYNA EXTERN> -141.01120 -487.64574 0.00000 -268.91507 0.00000 DYNA PRESS> 0.00000 51.14082 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 -401.03802 246.73857 -647.77659 298.83152 DYNA PROP> 21.34515 -398.62223 253.92148 2.41579 -339.94366 DYNA INTERN> 80.34734 105.65688 0.00000 35.63893 33.81025 DYNA EXTERN> -155.26000 -477.54952 0.00000 -270.42048 0.00000 DYNA PRESS> 0.00000 226.62911 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 -401.15710 247.23902 -648.39612 299.43762 DYNA PROP> 20.44369 -398.55691 254.22874 2.60019 -68.17351 DYNA INTERN> 75.02942 110.78243 0.00000 35.94103 27.99042 DYNA EXTERN> -133.15244 -497.50539 0.00000 -267.48159 0.00000 DYNA PRESS> 0.00000 45.44901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.15710 247.23902 -648.39612 299.43762 DYNA PROP> 20.44369 -399.19679 254.22874 1.96031 -68.17351 DYNA INTERN> 75.02942 110.78243 0.00000 35.94103 27.99042 DYNA EXTERN> -133.15244 -497.50539 0.00000 -267.48159 0.00000 DYNA PRESS> 0.00000 45.44901 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 -401.11578 250.28818 -651.40396 303.13054 DYNA PROP> 21.20334 -398.68521 257.35422 2.43057 817.80716 DYNA INTERN> 86.23717 111.77814 0.00000 30.55108 29.02632 DYNA EXTERN> -162.24216 -473.09802 0.00000 -273.65648 0.00000 DYNA PRESS> 0.00000 -545.20477 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 -401.01134 250.30562 -651.31697 303.15167 DYNA PROP> 21.57686 -398.65582 257.45020 2.35552 1062.74221 DYNA INTERN> 86.26210 107.87404 0.00000 26.74943 35.74961 DYNA EXTERN> -149.39643 -485.52869 0.00000 -273.02703 0.00000 DYNA PRESS> 0.00000 -708.49481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.00401 243.33650 -644.34051 294.71119 AVER PROP> 21.05511 -398.63841 250.42985 2.36560 243.79606 AVER INTERN> 80.31037 110.39793 0.00000 33.29856 33.52260 AVER EXTERN> -148.79103 -482.75850 0.00000 -270.32043 0.00000 AVER PRESS> 0.00000 -162.53070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1648.00000 0.41582 8.40508 8.67635 10.17961 FLUC PROP> 0.68261 0.09777 8.14381 0.44541 272.77321 FLUC INTERN> 6.36634 7.42191 0.00000 3.76973 3.95654 FLUC EXTERN> 7.71768 6.78930 0.00000 1.72458 0.00000 FLUC PRESS> 0.00000 181.84881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00177874E-04 2.00177874E-04 E AT STEP 0 : -398.73860 -398.73860 CORR. COEFFICIENT : 0.59106413 0.59106413 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.01134 250.30562 -651.31697 303.15167 DYNA PROP> 21.57686 -396.40203 257.45020 4.60931 1062.74221 DYNA INTERN> 86.26210 107.87404 0.00000 26.74943 35.74961 DYNA EXTERN> -149.39643 -485.52869 0.00000 -273.02703 0.00000 DYNA PRESS> 0.00000 -708.49481 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 -400.41371 238.88711 -639.30082 289.32241 DYNA PROP> 21.85448 -398.65791 246.59231 1.75580 135.34242 DYNA INTERN> 84.41009 109.53694 0.00000 35.46128 32.67856 DYNA EXTERN> -137.89238 -492.32550 0.00000 -271.16980 0.00000 DYNA PRESS> 0.00000 -90.22828 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 -401.41818 256.05371 -657.47189 310.11333 DYNA PROP> 20.31833 -398.55575 262.66283 2.86243 -165.85475 DYNA INTERN> 70.37596 110.02476 0.00000 31.37449 28.56328 DYNA EXTERN> -150.49143 -475.54330 0.00000 -271.77565 0.00000 DYNA PRESS> 0.00000 110.56983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.41818 256.05371 -657.47189 310.11333 DYNA PROP> 20.31833 -397.41676 262.66283 4.00142 -165.85475 DYNA INTERN> 70.37596 110.02476 0.00000 31.37449 28.56328 DYNA EXTERN> -150.49143 -475.54330 0.00000 -271.77565 0.00000 DYNA PRESS> 0.00000 110.56983 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 -400.91385 227.08553 -627.99938 275.02921 DYNA PROP> 21.11118 -398.69723 234.29935 2.21662 79.59916 DYNA INTERN> 75.87069 126.76234 0.00000 37.88654 29.30513 DYNA EXTERN> -153.02401 -470.96966 0.00000 -273.83041 0.00000 DYNA PRESS> 0.00000 -53.06611 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 -400.66798 241.40572 -642.07371 292.37277 DYNA PROP> 21.74978 -398.50376 248.89373 2.16423 233.27565 DYNA INTERN> 88.48869 99.97556 0.00000 42.92938 33.88942 DYNA EXTERN> -159.23314 -475.16655 0.00000 -272.95707 0.00000 DYNA PRESS> 0.00000 -155.51710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.66798 241.40572 -642.07371 292.37277 DYNA PROP> 21.74978 -395.89735 248.89373 4.77064 233.27565 DYNA INTERN> 88.48869 99.97556 0.00000 42.92938 33.88942 DYNA EXTERN> -159.23314 -475.16655 0.00000 -272.95707 0.00000 DYNA PRESS> 0.00000 -155.51710 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 -401.11365 237.67819 -638.79184 287.85825 DYNA PROP> 21.04095 -398.56555 244.67190 2.54811 338.74809 DYNA INTERN> 81.78395 117.87203 0.00000 31.88074 32.87294 DYNA EXTERN> -150.68769 -481.40132 0.00000 -271.11249 0.00000 DYNA PRESS> 0.00000 -225.83206 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 -401.20130 248.59965 -649.80094 301.08552 DYNA PROP> 21.38314 -398.51815 255.56467 2.68314 269.60526 DYNA INTERN> 80.02421 92.17632 0.00000 32.05556 39.46259 DYNA EXTERN> -149.08611 -471.69381 0.00000 -272.73970 0.00000 DYNA PRESS> 0.00000 -179.73684 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.20130 248.59965 -649.80094 301.08552 DYNA PROP> 21.38314 -397.29150 255.56467 3.90980 269.60526 DYNA INTERN> 80.02421 92.17632 0.00000 32.05556 39.46259 DYNA EXTERN> -149.08611 -471.69381 0.00000 -272.73970 0.00000 DYNA PRESS> 0.00000 -179.73684 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 -401.13057 243.53434 -644.66491 294.95080 DYNA PROP> 20.89758 -398.47856 250.43379 2.65201 221.32770 DYNA INTERN> 80.76572 98.94845 0.00000 44.58029 36.04078 DYNA EXTERN> -142.03520 -489.23613 0.00000 -273.72881 0.00000 DYNA PRESS> 0.00000 -147.55180 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 -401.07997 226.14257 -627.22254 273.88717 DYNA PROP> 20.76512 -398.64350 233.17794 2.43647 345.81522 DYNA INTERN> 84.50558 116.88921 0.00000 43.48349 29.12778 DYNA EXTERN> -161.08125 -464.24966 0.00000 -275.89770 0.00000 DYNA PRESS> 0.00000 -230.54348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04013 OLD TEMPERATURE - 273.8872 NEW TEMPERATURE - 296.3079 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.7241380 VELOCITY : -1.57929606E-14 1.78902585E-15 -1.03247716E-03 ANGULAR MOMENTUM : -572.53668 234.28457 2.68499036E-10 KINETIC ENERGY : 1.87466518E-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> 824800 1649.60000 -382.87004 244.35250 -627.22254 295.94169 DYNA PROP> 20.76512 -380.52798 251.39257 2.34206 348.29799 DYNA INTERN> 84.50558 116.88921 0.00000 43.48349 29.12778 DYNA EXTERN> -161.08125 -464.24966 0.00000 -275.89770 0.00000 DYNA PRESS> 0.00000 -232.19866 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 -382.36729 247.54589 -629.91318 299.80928 DYNA PROP> 21.75665 -380.02074 255.18792 2.34655 268.06260 DYNA INTERN> 74.88335 113.29720 0.00000 42.23148 37.83277 DYNA EXTERN> -149.59933 -476.81353 0.00000 -271.74511 0.00000 DYNA PRESS> 0.00000 -178.70840 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 -382.49962 253.14195 -635.64157 306.58682 DYNA PROP> 21.05363 -379.81476 260.44167 2.68486 353.98264 DYNA INTERN> 77.90351 121.10476 0.00000 32.53050 34.26344 DYNA EXTERN> -151.21425 -481.21501 0.00000 -269.01452 0.00000 DYNA PRESS> 0.00000 -235.98843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.26941 242.35673 -639.62614 293.52456 AVER PROP> 21.28667 -394.87293 249.54431 2.39648 255.86509 AVER INTERN> 82.04038 110.71515 0.00000 37.62176 33.04471 AVER EXTERN> -151.13154 -478.84354 0.00000 -273.07307 0.00000 AVER PRESS> 0.00000 -170.57673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1650.00000 7.42387 9.50163 10.27753 11.50767 FLUC PROP> 0.65608 7.46085 9.32471 0.43015 277.41758 FLUC INTERN> 6.44358 7.22988 0.00000 5.32595 3.79690 FLUC EXTERN> 7.15069 6.86836 0.00000 1.76818 0.00000 FLUC PRESS> 0.00000 184.94505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80008362E-02 1.80008362E-02 E AT STEP 0 : -403.88235 -403.88235 CORR. COEFFICIENT : 0.69648757 0.69648757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -382.49962 253.14195 -635.64157 306.58682 DYNA PROP> 21.05363 -375.60278 260.44167 6.89684 353.98264 DYNA INTERN> 77.90351 121.10476 0.00000 32.53050 34.26344 DYNA EXTERN> -151.21425 -481.21501 0.00000 -269.01452 0.00000 DYNA PRESS> 0.00000 -235.98843 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 -382.64990 252.86731 -635.51721 306.25420 DYNA PROP> 21.61495 -379.75807 259.86883 2.89183 50.89680 DYNA INTERN> 76.02958 118.19618 0.00000 32.43914 38.20218 DYNA EXTERN> -154.79321 -478.68046 0.00000 -266.91061 0.00000 DYNA PRESS> 0.00000 -33.93120 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 -382.49712 253.63562 -636.13274 307.18472 DYNA PROP> 22.29137 -379.81933 261.06042 2.67779 148.86787 DYNA INTERN> 88.83890 110.11625 0.00000 33.42797 37.52436 DYNA EXTERN> -155.62394 -483.29558 0.00000 -267.12070 0.00000 DYNA PRESS> 0.00000 -99.24525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98692 OLD TEMPERATURE - 307.1847 NEW TEMPERATURE - 299.2022 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.8074876 VELOCITY : -5.11366696E-16 3.56583573E-15 -1.04838067E-02 ANGULAR MOMENTUM : -128.78781 178.25556 -6.22656762E-11 KINETIC ENERGY : 0.19328619 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.31738 246.81536 -636.13274 298.92452 DYNA PROP> 22.29137 -386.84230 254.23803 2.47508 147.95677 DYNA INTERN> 88.83890 110.11625 0.00000 33.42797 37.52436 DYNA EXTERN> -155.62394 -483.29558 0.00000 -267.12070 0.00000 DYNA PRESS> 0.00000 -98.63785 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 -388.67973 228.38727 -617.06700 276.60578 DYNA PROP> 22.20250 -386.95371 236.31216 1.72603 626.56655 DYNA INTERN> 95.36423 111.38534 0.00000 41.72446 31.59758 DYNA EXTERN> -143.88702 -484.21971 0.00000 -269.03189 0.00000 DYNA PRESS> 0.00000 -417.71103 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 -389.18998 237.47821 -626.66819 287.61606 DYNA PROP> 21.58663 -386.75022 244.89683 2.43976 182.29768 DYNA INTERN> 82.71923 109.79094 0.00000 40.79195 37.93993 DYNA EXTERN> -146.67014 -480.91350 0.00000 -270.32660 0.00000 DYNA PRESS> 0.00000 -121.53179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.18998 237.47821 -626.66819 287.61606 DYNA PROP> 21.58663 -383.13521 244.89683 6.05476 182.29768 DYNA INTERN> 82.71923 109.79094 0.00000 40.79195 37.93993 DYNA EXTERN> -146.67014 -480.91350 0.00000 -270.32660 0.00000 DYNA PRESS> 0.00000 -121.53179 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 -389.15199 239.14083 -628.29281 289.62969 DYNA PROP> 22.14102 -386.84290 246.68303 2.30909 157.68060 DYNA INTERN> 86.21184 117.03408 0.00000 35.47321 38.70353 DYNA EXTERN> -148.02524 -487.89809 0.00000 -269.79214 0.00000 DYNA PRESS> 0.00000 -105.12040 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 -389.71096 246.43262 -636.14358 298.46098 DYNA PROP> 21.50587 -387.01383 253.58628 2.69713 -84.29960 DYNA INTERN> 79.25008 99.33108 0.00000 42.80325 38.08704 DYNA EXTERN> -143.81144 -477.89833 0.00000 -273.90526 0.00000 DYNA PRESS> 0.00000 56.19974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.71096 246.43262 -636.14358 298.46098 DYNA PROP> 21.50587 -389.17835 253.58628 0.53261 -84.29960 DYNA INTERN> 79.25008 99.33108 0.00000 42.80325 38.08704 DYNA EXTERN> -143.81144 -477.89833 0.00000 -273.90526 0.00000 DYNA PRESS> 0.00000 56.19974 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 -390.20196 275.75360 -665.95556 333.97238 DYNA PROP> 20.42689 -387.08084 282.09616 3.12112 130.60149 DYNA INTERN> 75.13919 103.11550 0.00000 34.53223 26.59146 DYNA EXTERN> -154.51265 -475.14530 0.00000 -275.67600 0.00000 DYNA PRESS> 0.00000 -87.06766 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 -389.71845 244.95817 -634.67662 296.67523 DYNA PROP> 20.44319 -387.03711 251.81949 2.68134 456.06685 DYNA INTERN> 77.91406 109.25312 0.00000 38.22065 33.54005 DYNA EXTERN> -147.74478 -473.66431 0.00000 -272.19542 0.00000 DYNA PRESS> 0.00000 -304.04456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.71845 244.95817 -634.67662 296.67523 DYNA PROP> 20.44319 -385.71512 251.81949 4.00334 456.06685 DYNA INTERN> 77.91406 109.25312 0.00000 38.22065 33.54005 DYNA EXTERN> -147.74478 -473.66431 0.00000 -272.19542 0.00000 DYNA PRESS> 0.00000 -304.04456 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 -389.07022 237.10030 -626.17053 287.15836 DYNA PROP> 21.61578 -387.05346 244.65875 2.01677 162.85522 DYNA INTERN> 82.94719 121.67807 0.00000 46.70902 32.68865 DYNA EXTERN> -157.71400 -479.74952 0.00000 -272.72995 0.00000 DYNA PRESS> 0.00000 -108.57014 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 -390.83268 255.86558 -646.69826 309.88548 DYNA PROP> 19.22738 -386.90449 262.09685 3.92818 649.87692 DYNA INTERN> 69.49538 116.35871 0.00000 38.42843 31.74454 DYNA EXTERN> -158.46265 -469.07439 0.00000 -275.18827 0.00000 DYNA PRESS> 0.00000 -433.25128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -387.98354 246.61607 -634.59962 298.68316 AVER PROP> 21.37642 -385.54453 253.93296 2.43901 245.54866 AVER INTERN> 82.95431 112.92924 0.00000 38.28952 32.83023 AVER EXTERN> -150.88836 -479.66093 0.00000 -271.05363 0.00000 AVER PRESS> 0.00000 -163.69910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1652.00000 2.86827 9.10103 9.12544 11.02249 FLUC PROP> 0.69305 2.85755 8.87683 0.44417 274.30880 FLUC INTERN> 6.86023 6.80989 0.00000 4.08987 4.00329 FLUC EXTERN> 6.07944 6.04705 0.00000 3.03305 0.00000 FLUC PRESS> 0.00000 182.87253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.06567981E-03 -7.06567981E-03 E AT STEP 0 : -382.00816 -382.00816 CORR. COEFFICIENT : -0.71378858 -0.71378858 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.83268 255.86558 -646.69826 309.88548 DYNA PROP> 19.22738 -386.69971 262.09685 4.13296 649.87692 DYNA INTERN> 69.49538 116.35871 0.00000 38.42843 31.74454 DYNA EXTERN> -158.46265 -469.07439 0.00000 -275.18827 0.00000 DYNA PRESS> 0.00000 -433.25128 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 -389.33946 233.12905 -622.46851 282.34868 DYNA PROP> 21.71592 -387.00299 240.63623 2.33647 190.63982 DYNA INTERN> 86.89362 120.57290 0.00000 35.53426 28.29506 DYNA EXTERN> -144.53249 -476.82228 0.00000 -272.40959 0.00000 DYNA PRESS> 0.00000 -127.09321 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 -389.84218 248.88274 -638.72492 301.42838 DYNA PROP> 20.98868 -386.79663 255.71034 3.04555 358.18438 DYNA INTERN> 77.65713 112.24413 0.00000 39.83083 38.80969 DYNA EXTERN> -161.31192 -474.76496 0.00000 -271.18982 0.00000 DYNA PRESS> 0.00000 -238.78959 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> 826200 1652.40000 -389.84218 248.88274 -638.72492 301.42838 DYNA PROP> 20.98868 -385.41606 255.71034 4.42612 358.18438 DYNA INTERN> 77.65713 112.24413 0.00000 39.83083 38.80969 DYNA EXTERN> -161.31192 -474.76496 0.00000 -271.18982 0.00000 DYNA PRESS> 0.00000 -238.78959 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 -389.33825 256.93846 -646.27671 311.18487 DYNA PROP> 21.75773 -386.84495 264.28021 2.49329 241.97069 DYNA INTERN> 80.39409 100.78819 0.00000 30.75978 39.47706 DYNA EXTERN> -154.33666 -474.44128 0.00000 -268.91788 0.00000 DYNA PRESS> 0.00000 -161.31379 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 -389.46992 246.35710 -635.82702 298.36951 DYNA PROP> 22.06377 -386.95511 253.99114 2.51481 120.81099 DYNA INTERN> 84.41553 115.26616 0.00000 35.44984 27.49998 DYNA EXTERN> -141.65774 -482.59179 0.00000 -274.20900 0.00000 DYNA PRESS> 0.00000 -80.54066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99254 OLD TEMPERATURE - 298.3695 NEW TEMPERATURE - 293.9366 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0823435 VELOCITY : 1.96467558E-14 -1.15341599E-16 -1.10771403E-02 ANGULAR MOMENTUM : -337.53380 288.61161 2.90575667E-11 KINETIC ENERGY : 0.21578345 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.49291 242.33411 -635.82702 293.49716 DYNA PROP> 22.06377 -390.94695 249.96665 2.54596 120.26276 DYNA INTERN> 84.41553 115.26616 0.00000 35.44984 27.49998 DYNA EXTERN> -141.65774 -482.59179 0.00000 -274.20900 0.00000 DYNA PRESS> 0.00000 -80.17517 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 -393.99944 245.16504 -639.16447 296.92577 DYNA PROP> 21.35161 -391.12337 252.33160 2.87607 445.02656 DYNA INTERN> 92.30443 100.83768 0.00000 38.01913 31.77395 DYNA EXTERN> -144.50854 -481.69999 0.00000 -275.89114 0.00000 DYNA PRESS> 0.00000 -296.68437 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 -393.55865 251.80678 -645.36543 304.96977 DYNA PROP> 21.88283 -391.10351 259.35195 2.45513 445.84871 DYNA INTERN> 89.35504 102.89866 0.00000 31.00983 37.63305 DYNA EXTERN> -154.20976 -478.32615 0.00000 -273.72611 0.00000 DYNA PRESS> 0.00000 -297.23247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.55865 251.80678 -645.36543 304.96977 DYNA PROP> 21.88283 -392.03887 259.35195 1.51978 445.84871 DYNA INTERN> 89.35504 102.89866 0.00000 31.00983 37.63305 DYNA EXTERN> -154.20976 -478.32615 0.00000 -273.72611 0.00000 DYNA PRESS> 0.00000 -297.23247 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 -393.79461 256.55623 -650.35084 310.72194 DYNA PROP> 21.06628 -391.01006 263.55122 2.78455 396.50605 DYNA INTERN> 81.05690 111.63843 0.00000 31.48528 27.80539 DYNA EXTERN> -158.71793 -468.42445 0.00000 -275.19446 0.00000 DYNA PRESS> 0.00000 -264.33737 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 -393.63514 243.08563 -636.72076 294.40735 DYNA PROP> 21.76818 -391.15756 250.53586 2.47758 155.97895 DYNA INTERN> 87.93280 100.20913 0.00000 37.34738 32.84627 DYNA EXTERN> -134.71463 -485.73542 0.00000 -274.60630 0.00000 DYNA PRESS> 0.00000 -103.98597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.63514 243.08563 -636.72076 294.40735 DYNA PROP> 21.76818 -392.36090 250.53586 1.27424 155.97895 DYNA INTERN> 87.93280 100.20913 0.00000 37.34738 32.84627 DYNA EXTERN> -134.71463 -485.73542 0.00000 -274.60630 0.00000 DYNA PRESS> 0.00000 -103.98597 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 -392.71097 245.21027 -637.92124 296.98056 DYNA PROP> 22.27958 -391.04273 253.40072 1.66824 395.95084 DYNA INTERN> 91.32680 113.25607 0.00000 34.63328 26.51654 DYNA EXTERN> -156.36671 -472.33912 0.00000 -274.94811 0.00000 DYNA PRESS> 0.00000 -263.96723 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 -393.17839 249.15145 -642.32983 301.75382 DYNA PROP> 21.36281 -390.98887 256.66892 2.18951 295.49394 DYNA INTERN> 86.31861 108.51218 0.00000 35.27538 36.19697 DYNA EXTERN> -147.44832 -487.63776 0.00000 -273.54688 0.00000 DYNA PRESS> 0.00000 -196.99596 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 1654.00000 -391.88541 248.08354 -639.96894 300.46044 AVER PROP> 21.55450 -389.40767 255.52062 2.47773 243.81011 AVER INTERN> 84.65497 109.48995 0.00000 35.40804 33.73640 AVER EXTERN> -151.91378 -477.74640 0.00000 -273.59813 0.00000 AVER PRESS> 0.00000 -162.54007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1654.00000 2.08869 8.58248 9.13195 10.39447 FLUC PROP> 0.67419 2.03786 8.31439 0.45615 249.26428 FLUC INTERN> 6.15261 6.94269 0.00000 3.69644 4.31072 FLUC EXTERN> 6.21093 6.03372 0.00000 2.13919 0.00000 FLUC PRESS> 0.00000 166.17619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.89599935E-03 -5.89599935E-03 E AT STEP 0 : -386.45673 -386.45673 CORR. COEFFICIENT : -0.83520420 -0.83520420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.17839 249.15145 -642.32983 301.75382 DYNA PROP> 21.36281 -389.51770 256.66892 3.66069 295.49394 DYNA INTERN> 86.31861 108.51218 0.00000 35.27538 36.19697 DYNA EXTERN> -147.44832 -487.63776 0.00000 -273.54688 0.00000 DYNA PRESS> 0.00000 -196.99596 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 -393.51261 249.88742 -643.40003 302.64518 DYNA PROP> 21.31492 -390.88426 257.16333 2.62835 436.36953 DYNA INTERN> 86.28581 104.73237 0.00000 33.21488 30.64743 DYNA EXTERN> -156.98600 -463.74397 0.00000 -277.55055 0.00000 DYNA PRESS> 0.00000 -290.91302 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 -393.40772 248.96123 -642.36895 301.52344 DYNA PROP> 21.53584 -391.13047 256.59067 2.27725 294.53565 DYNA INTERN> 81.84353 109.99789 0.00000 36.86431 38.74402 DYNA EXTERN> -150.70258 -482.48251 0.00000 -276.63362 0.00000 DYNA PRESS> 0.00000 -196.35710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.40772 248.96123 -642.36895 301.52344 DYNA PROP> 21.53584 -392.47556 256.59067 0.93216 294.53565 DYNA INTERN> 81.84353 109.99789 0.00000 36.86431 38.74402 DYNA EXTERN> -150.70258 -482.48251 0.00000 -276.63362 0.00000 DYNA PRESS> 0.00000 -196.35710 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 -393.19991 244.20797 -637.40788 295.76664 DYNA PROP> 22.26457 -391.08944 251.93463 2.11048 189.11197 DYNA INTERN> 88.25090 109.95398 0.00000 34.70987 34.40546 DYNA EXTERN> -148.71318 -482.15089 0.00000 -273.86403 0.00000 DYNA PRESS> 0.00000 -126.07465 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 -393.28287 247.62460 -640.90747 299.90462 DYNA PROP> 21.96340 -391.09864 255.25402 2.18423 342.46886 DYNA INTERN> 88.70163 118.22716 0.00000 40.46586 33.46155 DYNA EXTERN> -162.12640 -486.20880 0.00000 -273.42846 0.00000 DYNA PRESS> 0.00000 -228.31257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.28287 247.62460 -640.90747 299.90462 DYNA PROP> 21.96340 -390.44002 255.25402 2.84284 342.46886 DYNA INTERN> 88.70163 118.22716 0.00000 40.46586 33.46155 DYNA EXTERN> -162.12640 -486.20880 0.00000 -273.42846 0.00000 DYNA PRESS> 0.00000 -228.31257 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 -393.34870 249.90871 -643.25741 302.67095 DYNA PROP> 22.23086 -390.98418 257.54135 2.36452 203.51527 DYNA INTERN> 90.22031 102.00129 0.00000 36.41147 31.39198 DYNA EXTERN> -158.45365 -472.45920 0.00000 -272.36961 0.00000 DYNA PRESS> 0.00000 -135.67685 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 -393.31472 245.07714 -638.39187 296.81932 DYNA PROP> 21.20280 -390.98243 252.45677 2.33229 40.29370 DYNA INTERN> 77.65091 121.91600 0.00000 35.71694 28.45615 DYNA EXTERN> -153.95634 -478.20297 0.00000 -269.97255 0.00000 DYNA PRESS> 0.00000 -26.86247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98987 OLD TEMPERATURE - 296.8193 NEW TEMPERATURE - 290.8335 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.1184760 VELOCITY : -1.03429912E-14 2.56231331E-14 -5.15865779E-03 ANGULAR MOMENTUM : -94.876958 -45.581091 1.11302666E-10 KINETIC ENERGY : 4.67989649E-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> 827600 1655.20000 -398.31461 240.07726 -638.39187 290.76384 DYNA PROP> 21.20280 -395.85403 247.45503 2.46058 39.53594 DYNA INTERN> 77.65091 121.91600 0.00000 35.71694 28.45615 DYNA EXTERN> -153.95634 -478.20297 0.00000 -269.97255 0.00000 DYNA PRESS> 0.00000 -26.35729 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 -398.44315 250.09435 -648.53749 302.89579 DYNA PROP> 21.31831 -396.17792 257.26411 2.26523 393.05487 DYNA INTERN> 79.43055 111.15813 0.00000 29.95811 38.61547 DYNA EXTERN> -151.75677 -481.79570 0.00000 -274.14727 0.00000 DYNA PRESS> 0.00000 -262.03658 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 -398.67677 233.23053 -631.90730 282.47158 DYNA PROP> 21.03701 -396.19135 240.08338 2.48542 182.92130 DYNA INTERN> 80.67321 108.16219 0.00000 42.28738 37.84214 DYNA EXTERN> -155.91868 -468.45653 0.00000 -276.49700 0.00000 DYNA PRESS> 0.00000 -121.94753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.67677 233.23053 -631.90730 282.47158 DYNA PROP> 21.03701 -397.11578 240.08338 1.56099 182.92130 DYNA INTERN> 80.67321 108.16219 0.00000 42.28738 37.84214 DYNA EXTERN> -155.91868 -468.45653 0.00000 -276.49700 0.00000 DYNA PRESS> 0.00000 -121.94753 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 -398.74342 243.18272 -641.92615 294.52494 DYNA PROP> 20.25707 -396.20024 250.24132 2.54318 403.93242 DYNA INTERN> 77.27781 109.40775 0.00000 41.91052 33.02748 DYNA EXTERN> -151.83131 -477.87298 0.00000 -273.84542 0.00000 DYNA PRESS> 0.00000 -269.28828 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 -398.05190 231.86508 -629.91698 280.81784 DYNA PROP> 22.31672 -396.24001 239.43950 1.81189 -372.13790 DYNA INTERN> 87.25926 106.55282 0.00000 44.54770 34.44421 DYNA EXTERN> -150.87306 -477.36973 0.00000 -274.47816 0.00000 DYNA PRESS> 0.00000 248.09194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.50432 246.63982 -642.14413 298.71192 AVER PROP> 21.42786 -393.07147 253.94153 2.43285 251.41605 AVER INTERN> 83.01882 109.66184 0.00000 37.08413 34.21191 AVER EXTERN> -152.56009 -479.05166 0.00000 -274.50909 0.00000 AVER PRESS> 0.00000 -167.61070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1656.00000 2.52526 8.73782 8.79646 10.58260 FLUC PROP> 0.70109 2.53424 8.50099 0.47620 278.67257 FLUC INTERN> 6.70055 7.18207 0.00000 4.46109 4.04979 FLUC EXTERN> 6.27121 6.40165 0.00000 2.10953 0.00000 FLUC PRESS> 0.00000 185.78172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.44868645E-03 -7.44868645E-03 E AT STEP 0 : -389.34340 -389.34340 CORR. COEFFICIENT : -0.84847777 -0.84847777 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.05190 231.86508 -629.91698 280.81784 DYNA PROP> 22.31672 -397.35464 239.43950 0.69727 -372.13790 DYNA INTERN> 87.25926 106.55282 0.00000 44.54770 34.44421 DYNA EXTERN> -150.87306 -477.36973 0.00000 -274.47816 0.00000 DYNA PRESS> 0.00000 248.09194 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 -398.24821 239.69601 -637.94422 290.30209 DYNA PROP> 21.35194 -396.23753 247.13043 2.01069 -117.09187 DYNA INTERN> 76.28880 101.57100 0.00000 45.33562 42.19500 DYNA EXTERN> -157.35550 -470.74231 0.00000 -275.23683 0.00000 DYNA PRESS> 0.00000 78.06125 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 -398.55196 249.08561 -647.63757 301.67408 DYNA PROP> 21.09637 -396.13600 256.43049 2.41596 260.89992 DYNA INTERN> 75.12068 115.89092 0.00000 37.67142 27.36610 DYNA EXTERN> -146.15975 -483.63291 0.00000 -273.89405 0.00000 DYNA PRESS> 0.00000 -173.93328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.55196 249.08561 -647.63757 301.67408 DYNA PROP> 21.09637 -396.15360 256.43049 2.39837 260.89992 DYNA INTERN> 75.12068 115.89092 0.00000 37.67142 27.36610 DYNA EXTERN> -146.15975 -483.63291 0.00000 -273.89405 0.00000 DYNA PRESS> 0.00000 -173.93328 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 -398.47341 247.71089 -646.18430 300.00912 DYNA PROP> 21.05459 -395.98636 254.91543 2.48705 138.55373 DYNA INTERN> 82.49502 111.46418 0.00000 35.89851 33.25371 DYNA EXTERN> -168.55282 -464.90580 0.00000 -275.83709 0.00000 DYNA PRESS> 0.00000 -92.36916 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 -398.53395 248.72168 -647.25563 301.23332 DYNA PROP> 21.25033 -395.77455 255.63081 2.75940 434.07217 DYNA INTERN> 79.90308 102.12323 0.00000 37.48433 42.73421 DYNA EXTERN> -161.69288 -479.28211 0.00000 -268.52549 0.00000 DYNA PRESS> 0.00000 -289.38145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.53395 248.72168 -647.25563 301.23332 DYNA PROP> 21.25033 -397.29836 255.63081 1.23559 434.07217 DYNA INTERN> 79.90308 102.12323 0.00000 37.48433 42.73421 DYNA EXTERN> -161.69288 -479.28211 0.00000 -268.52549 0.00000 DYNA PRESS> 0.00000 -289.38145 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 -398.69595 245.57434 -644.27029 297.42150 DYNA PROP> 20.97455 -395.73642 252.52160 2.95953 452.39189 DYNA INTERN> 82.44137 107.00241 0.00000 35.92822 39.67884 DYNA EXTERN> -156.13922 -482.48831 0.00000 -270.69359 0.00000 DYNA PRESS> 0.00000 -301.59459 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 -398.76201 256.75590 -655.51791 310.96377 DYNA PROP> 20.47913 -395.70678 263.54867 3.05523 -221.62474 DYNA INTERN> 73.38647 115.59390 0.00000 24.02936 32.02111 DYNA EXTERN> -151.03516 -477.84331 0.00000 -271.67029 0.00000 DYNA PRESS> 0.00000 147.74983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.76201 256.75590 -655.51791 310.96377 DYNA PROP> 20.47913 -398.92732 263.54867 -0.16531 -221.62474 DYNA INTERN> 73.38647 115.59390 0.00000 24.02936 32.02111 DYNA EXTERN> -151.03516 -477.84331 0.00000 -271.67029 0.00000 DYNA PRESS> 0.00000 147.74983 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 -398.69638 259.44186 -658.13824 314.21680 DYNA PROP> 20.85185 -396.01380 266.54505 2.68259 201.76946 DYNA INTERN> 73.59915 105.02944 0.00000 36.24397 34.84051 DYNA EXTERN> -162.06407 -471.51525 0.00000 -274.27199 0.00000 DYNA PRESS> 0.00000 -134.51297 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 -398.40604 255.70041 -654.10645 309.68544 DYNA PROP> 21.12592 -396.10349 263.22425 2.30255 166.93226 DYNA INTERN> 73.00819 114.01713 0.00000 38.21250 36.76362 DYNA EXTERN> -157.70318 -482.60901 0.00000 -275.79570 0.00000 DYNA PRESS> 0.00000 -111.28817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.40604 255.70041 -654.10645 309.68544 DYNA PROP> 21.12592 -396.97374 263.22425 1.43230 166.93226 DYNA INTERN> 73.00819 114.01713 0.00000 38.21250 36.76362 DYNA EXTERN> -157.70318 -482.60901 0.00000 -275.79570 0.00000 DYNA PRESS> 0.00000 -111.28817 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 -398.70127 252.61757 -651.31884 305.95173 DYNA PROP> 21.26104 -396.06056 259.84282 2.64071 277.25233 DYNA INTERN> 80.95801 105.01811 0.00000 31.12033 35.30546 DYNA EXTERN> -162.19065 -464.79943 0.00000 -276.73067 0.00000 DYNA PRESS> 0.00000 -184.83489 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 -398.45731 241.43380 -639.89110 292.40677 DYNA PROP> 21.67689 -396.03659 248.79823 2.42072 409.79912 DYNA INTERN> 85.25749 104.93700 0.00000 41.72709 35.36386 DYNA EXTERN> -146.37716 -484.55284 0.00000 -276.24653 0.00000 DYNA PRESS> 0.00000 -273.19941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.44339 247.14523 -645.58863 299.32404 AVER PROP> 21.46656 -396.00265 254.46301 2.44075 262.65208 AVER INTERN> 81.89796 109.72057 0.00000 35.54132 35.16393 AVER EXTERN> -155.93947 -478.16342 0.00000 -273.80951 0.00000 AVER PRESS> 0.00000 -175.10139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1658.00000 0.41320 8.13179 8.39862 9.84862 FLUC PROP> 0.64398 0.15514 7.87848 0.42500 249.18524 FLUC INTERN> 6.30955 7.08453 0.00000 4.95156 4.03788 FLUC EXTERN> 6.54885 6.52637 0.00000 2.36024 0.00000 FLUC PRESS> 0.00000 166.12349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20735846E-04 1.20735846E-04 E AT STEP 0 : -396.06307 -396.06307 CORR. COEFFICIENT : 0.22465641 0.22465641 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.45731 241.43380 -639.89110 292.40677 DYNA PROP> 21.67689 -393.97584 248.79823 4.48147 409.79912 DYNA INTERN> 85.25749 104.93700 0.00000 41.72709 35.36386 DYNA EXTERN> -146.37716 -484.55284 0.00000 -276.24653 0.00000 DYNA PRESS> 0.00000 -273.19941 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 -398.99813 262.56263 -661.56076 317.99645 DYNA PROP> 20.96597 -396.18637 269.44888 2.81176 759.43549 DYNA INTERN> 82.30753 104.56168 0.00000 33.09459 28.70711 DYNA EXTERN> -152.53047 -480.98130 0.00000 -276.71990 0.00000 DYNA PRESS> 0.00000 -506.29033 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 -398.26544 246.40994 -644.67539 298.43351 DYNA PROP> 22.12386 -396.13933 254.06080 2.12611 -66.18802 DYNA INTERN> 85.80593 110.02956 0.00000 37.05335 31.03339 DYNA EXTERN> -148.64140 -483.80776 0.00000 -276.14845 0.00000 DYNA PRESS> 0.00000 44.12535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97669 OLD TEMPERATURE - 298.4335 NEW TEMPERATURE - 284.6807 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.4777461 VELOCITY : 1.13510780E-16 1.27121026E-14 -9.80200313E-03 ANGULAR MOMENTUM : -163.73303 97.308332 5.01230674E-11 KINETIC ENERGY : 0.16896334 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.81724 234.85815 -644.67539 284.44283 DYNA PROP> 22.12386 -407.26599 242.50606 2.55125 -67.62123 DYNA INTERN> 85.80593 110.02956 0.00000 37.05335 31.03339 DYNA EXTERN> -148.64140 -483.80776 0.00000 -276.14845 0.00000 DYNA PRESS> 0.00000 45.08082 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 -409.66878 233.65019 -643.31897 282.97984 DYNA PROP> 21.84884 -407.78118 241.17818 1.88760 388.23941 DYNA INTERN> 87.08830 109.11891 0.00000 43.48435 37.21602 DYNA EXTERN> -160.57712 -483.86135 0.00000 -275.78809 0.00000 DYNA PRESS> 0.00000 -258.82627 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 -410.04936 239.72232 -649.77168 290.33396 DYNA PROP> 21.06062 -407.62558 246.71244 2.42378 480.37464 DYNA INTERN> 90.38870 101.89955 0.00000 33.88592 29.69535 DYNA EXTERN> -155.33387 -480.64012 0.00000 -269.66722 0.00000 DYNA PRESS> 0.00000 -320.24976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.04936 239.72232 -649.77168 290.33396 DYNA PROP> 21.06062 -405.51030 246.71244 4.53906 480.37464 DYNA INTERN> 90.38870 101.89955 0.00000 33.88592 29.69535 DYNA EXTERN> -155.33387 -480.64012 0.00000 -269.66722 0.00000 DYNA PRESS> 0.00000 -320.24976 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 -410.25201 250.45288 -660.70489 303.33002 DYNA PROP> 20.93807 -407.68534 257.36236 2.56667 262.33019 DYNA INTERN> 82.59972 105.15112 0.00000 35.93068 31.31773 DYNA EXTERN> -155.04954 -489.07270 0.00000 -271.58190 0.00000 DYNA PRESS> 0.00000 -174.88680 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 -410.64680 260.92689 -671.57369 316.01537 DYNA PROP> 20.52264 -407.90938 267.56151 2.73743 643.65737 DYNA INTERN> 82.88128 106.34031 0.00000 37.20151 28.96668 DYNA EXTERN> -167.19742 -483.42590 0.00000 -276.34015 0.00000 DYNA PRESS> 0.00000 -429.10491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.64680 260.92689 -671.57369 316.01537 DYNA PROP> 20.52264 -408.64954 267.56151 1.99726 643.65737 DYNA INTERN> 82.88128 106.34031 0.00000 37.20151 28.96668 DYNA EXTERN> -167.19742 -483.42590 0.00000 -276.34015 0.00000 DYNA PRESS> 0.00000 -429.10491 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 -410.22835 249.79554 -660.02389 302.53389 DYNA PROP> 20.08469 -407.90234 256.68378 2.32602 513.15998 DYNA INTERN> 75.63069 114.92649 0.00000 34.94003 37.04725 DYNA EXTERN> -161.99604 -486.26510 0.00000 -274.30720 0.00000 DYNA PRESS> 0.00000 -342.10665 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 -410.50771 247.95646 -658.46417 300.30654 DYNA PROP> 21.03718 -407.80999 254.62727 2.69772 716.44707 DYNA INTERN> 94.28115 97.21492 0.00000 32.18752 31.69175 DYNA EXTERN> -155.16169 -484.28682 0.00000 -274.39101 0.00000 DYNA PRESS> 0.00000 -477.63138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.50771 247.95646 -658.46417 300.30654 DYNA PROP> 21.03718 -406.34328 254.62727 4.16443 716.44707 DYNA INTERN> 94.28115 97.21492 0.00000 32.18752 31.69175 DYNA EXTERN> -155.16169 -484.28682 0.00000 -274.39101 0.00000 DYNA PRESS> 0.00000 -477.63138 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 -409.89801 242.27721 -652.17522 293.42825 DYNA PROP> 20.92040 -407.71815 249.23089 2.17986 -243.03506 DYNA INTERN> 80.91119 104.43545 0.00000 37.11268 35.11946 DYNA EXTERN> -151.32563 -487.65791 0.00000 -270.77045 0.00000 DYNA PRESS> 0.00000 162.02337 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 -409.69276 234.42112 -644.11389 283.91354 DYNA PROP> 21.51544 -407.97017 241.70967 1.72260 408.24416 DYNA INTERN> 79.42215 101.87730 0.00000 42.48811 42.20852 DYNA EXTERN> -153.65268 -484.72331 0.00000 -271.73398 0.00000 DYNA PRESS> 0.00000 -272.16277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.80211 246.07538 -653.87749 298.02832 AVER PROP> 21.09199 -405.45297 253.12521 2.34914 251.04756 AVER INTERN> 80.67931 109.80577 0.00000 36.05095 34.01409 AVER EXTERN> -158.25742 -482.29774 0.00000 -273.87245 0.00000 AVER PRESS> 0.00000 -167.36504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1660.00000 4.64786 9.14484 8.65147 11.07556 FLUC PROP> 0.68592 4.66810 8.97763 0.42763 261.98834 FLUC INTERN> 6.40147 7.34974 0.00000 4.77564 3.60226 FLUC EXTERN> 6.36856 5.58254 0.00000 2.37902 0.00000 FLUC PRESS> 0.00000 174.65889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12475811E-02 -1.12475811E-02 E AT STEP 0 : -399.82355 -399.82355 CORR. COEFFICIENT : -0.69554965 -0.69554965 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69276 234.42112 -644.11389 283.91354 DYNA PROP> 21.51544 -407.37907 241.70967 2.31369 408.24416 DYNA INTERN> 79.42215 101.87730 0.00000 42.48811 42.20852 DYNA EXTERN> -153.65268 -484.72331 0.00000 -271.73398 0.00000 DYNA PRESS> 0.00000 -272.16277 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 -410.51786 246.78633 -657.30419 298.88937 DYNA PROP> 20.15311 -407.93326 253.33636 2.58460 711.14224 DYNA INTERN> 86.54762 104.44261 0.00000 35.25098 35.56107 DYNA EXTERN> -167.13699 -478.21929 0.00000 -273.75019 0.00000 DYNA PRESS> 0.00000 -474.09483 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 -410.08399 244.26672 -654.35072 295.83780 DYNA PROP> 21.40584 -407.86049 251.38624 2.22350 122.04762 DYNA INTERN> 81.55178 99.83774 0.00000 33.83577 36.13227 DYNA EXTERN> -143.81617 -493.24538 0.00000 -268.64673 0.00000 DYNA PRESS> 0.00000 -81.36508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.08399 244.26672 -654.35072 295.83780 DYNA PROP> 21.40584 -409.73589 251.38624 0.34810 122.04762 DYNA INTERN> 81.55178 99.83774 0.00000 33.83577 36.13227 DYNA EXTERN> -143.81617 -493.24538 0.00000 -268.64673 0.00000 DYNA PRESS> 0.00000 -81.36508 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 -409.90463 246.62130 -656.52594 298.68950 DYNA PROP> 21.62175 -407.87509 254.03969 2.02955 137.65574 DYNA INTERN> 88.54392 112.83586 0.00000 27.69798 35.53249 DYNA EXTERN> -173.14998 -473.63616 0.00000 -274.35005 0.00000 DYNA PRESS> 0.00000 -91.77049 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 -410.15330 241.35464 -651.50794 292.31090 DYNA PROP> 21.14620 -407.73255 248.31460 2.42075 341.67966 DYNA INTERN> 84.13069 108.28159 0.00000 31.71177 35.70399 DYNA EXTERN> -150.89910 -488.02743 0.00000 -272.40945 0.00000 DYNA PRESS> 0.00000 -227.78644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.15330 241.35464 -651.50794 292.31090 DYNA PROP> 21.14620 -408.98893 248.31460 1.16437 341.67966 DYNA INTERN> 84.13069 108.28159 0.00000 31.71177 35.70399 DYNA EXTERN> -150.89910 -488.02743 0.00000 -272.40945 0.00000 DYNA PRESS> 0.00000 -227.78644 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 -410.39492 255.30180 -665.69672 309.20267 DYNA PROP> 20.90188 -407.70758 261.96549 2.68734 511.54371 DYNA INTERN> 83.21189 98.49234 0.00000 32.20574 34.24956 DYNA EXTERN> -164.97577 -476.24350 0.00000 -272.63699 0.00000 DYNA PRESS> 0.00000 -341.02914 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 -409.93437 241.63162 -651.56599 292.64636 DYNA PROP> 21.44272 -407.74584 248.76547 2.18852 302.95927 DYNA INTERN> 87.78109 101.21951 0.00000 27.30271 43.83235 DYNA EXTERN> -155.95599 -483.51344 0.00000 -272.23222 0.00000 DYNA PRESS> 0.00000 -201.97285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.93437 241.63162 -651.56599 292.64636 DYNA PROP> 21.44272 -407.60598 248.76547 2.32839 302.95927 DYNA INTERN> 87.78109 101.21951 0.00000 27.30271 43.83235 DYNA EXTERN> -155.95599 -483.51344 0.00000 -272.23222 0.00000 DYNA PRESS> 0.00000 -201.97285 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 -410.18186 247.60575 -657.78761 299.88178 DYNA PROP> 20.62971 -407.83388 254.43073 2.34798 440.91069 DYNA INTERN> 74.15260 110.82045 0.00000 39.91357 32.05442 DYNA EXTERN> -161.46238 -477.05436 0.00000 -276.21190 0.00000 DYNA PRESS> 0.00000 -293.94046 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 -410.11150 250.64433 -660.75582 303.56188 DYNA PROP> 20.87080 -407.58347 257.41627 2.52803 248.84325 DYNA INTERN> 72.99481 109.90903 0.00000 34.84524 33.27873 DYNA EXTERN> -158.16660 -481.76475 0.00000 -271.85228 0.00000 DYNA PRESS> 0.00000 -165.89550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.11150 250.64433 -660.75582 303.56188 DYNA PROP> 20.87080 -408.86020 257.41627 1.25129 248.84325 DYNA INTERN> 72.99481 109.90903 0.00000 34.84524 33.27873 DYNA EXTERN> -158.16660 -481.76475 0.00000 -271.85228 0.00000 DYNA PRESS> 0.00000 -165.89550 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 -410.29048 253.27556 -663.56604 306.74863 DYNA PROP> 20.70374 -407.78491 260.21548 2.50557 -71.52392 DYNA INTERN> 74.26420 107.65331 0.00000 30.72854 37.91295 DYNA EXTERN> -159.97336 -483.88422 0.00000 -270.26746 0.00000 DYNA PRESS> 0.00000 47.68261 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 -410.89914 248.65924 -659.55837 301.15769 DYNA PROP> 19.70706 -407.84461 255.01648 3.05452 245.56548 DYNA INTERN> 63.25448 117.56443 0.00000 38.15804 38.80472 DYNA EXTERN> -163.29414 -480.74902 0.00000 -273.29689 0.00000 DYNA PRESS> 0.00000 -163.71032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.10461 242.17108 -652.27569 293.29972 AVER PROP> 20.98841 -407.78296 249.13376 2.32165 251.43172 AVER INTERN> 79.21449 110.79012 0.00000 34.56128 34.34125 AVER EXTERN> -158.19653 -480.89812 0.00000 -272.08819 0.00000 AVER PRESS> 0.00000 -167.62115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1662.00000 0.38268 8.21001 8.45319 9.94336 FLUC PROP> 0.62878 0.09196 7.98737 0.40744 251.55024 FLUC INTERN> 6.21478 6.94878 0.00000 3.79718 3.85423 FLUC EXTERN> 7.56648 6.54995 0.00000 1.92785 0.00000 FLUC PRESS> 0.00000 167.70016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.23082912E-05 8.23082912E-05 E AT STEP 0 : -407.82415 -407.82415 CORR. COEFFICIENT : 0.25837136 0.25837136 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.89914 248.65924 -659.55837 301.15769 DYNA PROP> 19.70706 -408.74506 255.01648 2.15408 245.56548 DYNA INTERN> 63.25448 117.56443 0.00000 38.15804 38.80472 DYNA EXTERN> -163.29414 -480.74902 0.00000 -273.29689 0.00000 DYNA PRESS> 0.00000 -163.71032 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 -410.37000 249.00004 -659.37005 301.57045 DYNA PROP> 20.89231 -407.92405 256.00668 2.44596 427.35542 DYNA INTERN> 79.83849 111.49132 0.00000 31.65786 33.19777 DYNA EXTERN> -158.05150 -485.59383 0.00000 -271.91016 0.00000 DYNA PRESS> 0.00000 -284.90361 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 -410.32400 252.11783 -662.44184 305.34649 DYNA PROP> 21.14897 -408.03424 259.31500 2.28977 791.14518 DYNA INTERN> 82.03379 107.75301 0.00000 32.51577 32.14941 DYNA EXTERN> -155.76214 -484.04698 0.00000 -277.08469 0.00000 DYNA PRESS> 0.00000 -527.43012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.32400 252.11783 -662.44184 305.34649 DYNA PROP> 21.14897 -407.60372 259.31500 2.72028 791.14518 DYNA INTERN> 82.03379 107.75301 0.00000 32.51577 32.14941 DYNA EXTERN> -155.76214 -484.04698 0.00000 -277.08469 0.00000 DYNA PRESS> 0.00000 -527.43012 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 -409.78919 225.11454 -634.90373 272.64209 DYNA PROP> 22.09406 -407.97006 232.70182 1.81913 849.64229 DYNA INTERN> 91.08071 115.37994 0.00000 37.71343 30.87217 DYNA EXTERN> -155.65963 -479.98607 0.00000 -274.30427 0.00000 DYNA PRESS> 0.00000 -566.42820 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 -410.60609 246.83480 -657.44089 298.94806 DYNA PROP> 20.94711 -407.91965 253.51109 2.68644 -53.80127 DYNA INTERN> 81.65922 104.43114 0.00000 31.42811 34.62184 DYNA EXTERN> -162.12390 -473.73796 0.00000 -273.71933 0.00000 DYNA PRESS> 0.00000 35.86751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.60609 246.83480 -657.44089 298.94806 DYNA PROP> 20.94711 -409.53209 253.51109 1.07400 -53.80127 DYNA INTERN> 81.65922 104.43114 0.00000 31.42811 34.62184 DYNA EXTERN> -162.12390 -473.73796 0.00000 -273.71933 0.00000 DYNA PRESS> 0.00000 35.86751 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 -410.10225 254.41559 -664.51784 308.12937 DYNA PROP> 21.00545 -407.75253 261.47663 2.34972 188.65662 DYNA INTERN> 82.71337 109.55921 0.00000 30.53785 26.85136 DYNA EXTERN> -155.64494 -489.06182 0.00000 -269.47288 0.00000 DYNA PRESS> 0.00000 -125.77108 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 -410.40174 254.61505 -665.01678 308.37093 DYNA PROP> 19.70700 -407.51391 261.00811 2.88782 72.54921 DYNA INTERN> 70.15644 118.50719 0.00000 31.74362 32.02799 DYNA EXTERN> -168.83238 -480.87329 0.00000 -267.74635 0.00000 DYNA PRESS> 0.00000 -48.36614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.40174 254.61505 -665.01678 308.37093 DYNA PROP> 19.70700 -407.21737 261.00811 3.18436 72.54921 DYNA INTERN> 70.15644 118.50719 0.00000 31.74362 32.02799 DYNA EXTERN> -168.83238 -480.87329 0.00000 -267.74635 0.00000 DYNA PRESS> 0.00000 -48.36614 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 -409.68376 241.91387 -651.59763 292.98820 DYNA PROP> 21.31058 -407.66504 249.38295 2.01873 -183.23873 DYNA INTERN> 72.38367 110.16717 0.00000 29.95511 37.74638 DYNA EXTERN> -151.05155 -482.10314 0.00000 -268.69528 0.00000 DYNA PRESS> 0.00000 122.15915 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 -410.70911 248.57740 -659.28651 301.05858 DYNA PROP> 19.83251 -407.68012 254.99851 3.02899 565.90552 DYNA INTERN> 71.91426 114.89106 0.00000 31.33636 39.40846 DYNA EXTERN> -161.97704 -481.79007 0.00000 -273.06954 0.00000 DYNA PRESS> 0.00000 -377.27035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.70911 248.57740 -659.28651 301.05858 DYNA PROP> 19.83251 -409.48104 254.99851 1.22807 565.90552 DYNA INTERN> 71.91426 114.89106 0.00000 31.33636 39.40846 DYNA EXTERN> -161.97704 -481.79007 0.00000 -273.06954 0.00000 DYNA PRESS> 0.00000 -377.27035 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 -410.42549 244.54544 -654.97093 296.17536 DYNA PROP> 20.79781 -407.70140 251.14094 2.72409 340.29731 DYNA INTERN> 83.97794 104.92816 0.00000 36.75667 35.34663 DYNA EXTERN> -155.14764 -486.76907 0.00000 -274.06362 0.00000 DYNA PRESS> 0.00000 -226.86488 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 -410.37358 244.60778 -654.98136 296.25086 DYNA PROP> 21.19695 -407.57933 251.25341 2.79425 323.36399 DYNA INTERN> 86.25831 109.56493 0.00000 23.94261 30.77608 DYNA EXTERN> -154.91481 -478.20948 0.00000 -272.39900 0.00000 DYNA PRESS> 0.00000 -215.57600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.15209 243.04533 -653.19742 294.35854 AVER PROP> 21.11519 -407.81000 250.07332 2.34209 234.98787 AVER INTERN> 80.35493 111.00826 0.00000 32.87917 35.65680 AVER EXTERN> -158.18144 -482.70315 0.00000 -272.21198 0.00000 AVER PRESS> 0.00000 -156.65858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1664.00000 0.40279 8.00043 8.25380 9.68953 FLUC PROP> 0.61459 0.14727 7.75029 0.40499 285.43466 FLUC INTERN> 6.23602 7.15390 0.00000 3.35492 4.29558 FLUC EXTERN> 6.51539 6.25344 0.00000 2.52655 0.00000 FLUC PRESS> 0.00000 190.28977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.30913241E-04 3.30913241E-04 E AT STEP 0 : -407.97562 -407.97562 CORR. COEFFICIENT : 0.64864214 0.64864214 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37358 244.60778 -654.98136 296.25086 DYNA PROP> 21.19695 -409.02908 251.25341 1.34450 323.36399 DYNA INTERN> 86.25831 109.56493 0.00000 23.94261 30.77608 DYNA EXTERN> -154.91481 -478.20948 0.00000 -272.39900 0.00000 DYNA PRESS> 0.00000 -215.57600 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 -409.49101 241.31848 -650.80949 292.26710 DYNA PROP> 21.80887 -407.68966 248.79201 1.80136 773.00820 DYNA INTERN> 89.68468 103.26608 0.00000 33.67105 38.28448 DYNA EXTERN> -162.31046 -479.58238 0.00000 -273.82293 0.00000 DYNA PRESS> 0.00000 -515.33880 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 -410.34018 260.39132 -670.73151 315.36673 DYNA PROP> 20.90207 -407.75792 267.24925 2.58226 509.60646 DYNA INTERN> 76.69779 98.38340 0.00000 38.10045 34.47942 DYNA EXTERN> -167.69997 -477.00938 0.00000 -273.68322 0.00000 DYNA PRESS> 0.00000 -339.73764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.34018 260.39132 -670.73151 315.36673 DYNA PROP> 20.90207 -407.78800 267.24925 2.55218 509.60646 DYNA INTERN> 76.69779 98.38340 0.00000 38.10045 34.47942 DYNA EXTERN> -167.69997 -477.00938 0.00000 -273.68322 0.00000 DYNA PRESS> 0.00000 -339.73764 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 -410.21818 233.31453 -643.53271 282.57331 DYNA PROP> 20.61745 -407.76339 240.24796 2.45479 689.28043 DYNA INTERN> 83.21845 109.76198 0.00000 34.04568 39.19781 DYNA EXTERN> -164.86512 -471.95836 0.00000 -272.93316 0.00000 DYNA PRESS> 0.00000 -459.52028 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 -410.66759 253.71409 -664.38168 307.27975 DYNA PROP> 19.94910 -407.66284 260.03893 3.00476 -116.96112 DYNA INTERN> 74.13796 98.06853 0.00000 30.44222 36.53621 DYNA EXTERN> -146.56645 -490.46273 0.00000 -266.53742 0.00000 DYNA PRESS> 0.00000 77.97408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66759 253.71409 -664.38168 307.27975 DYNA PROP> 19.94910 -408.06425 260.03893 2.60334 -116.96112 DYNA INTERN> 74.13796 98.06853 0.00000 30.44222 36.53621 DYNA EXTERN> -146.56645 -490.46273 0.00000 -266.53742 0.00000 DYNA PRESS> 0.00000 77.97408 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 -409.57810 227.14184 -636.71995 275.09741 DYNA PROP> 21.94452 -407.64565 234.69184 1.93245 356.72175 DYNA INTERN> 84.68418 117.41851 0.00000 30.63519 39.32583 DYNA EXTERN> -158.44496 -479.78106 0.00000 -270.55764 0.00000 DYNA PRESS> 0.00000 -237.81450 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 -410.55752 253.60040 -664.15792 307.14207 DYNA PROP> 20.76280 -407.52506 260.29349 3.03246 -36.97393 DYNA INTERN> 65.75161 122.73131 0.00000 36.96448 38.01865 DYNA EXTERN> -159.43618 -502.25643 0.00000 -265.93135 0.00000 DYNA PRESS> 0.00000 24.64928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.55752 253.60040 -664.15792 307.14207 DYNA PROP> 20.76280 -406.90524 260.29349 3.65228 -36.97393 DYNA INTERN> 65.75161 122.73131 0.00000 36.96448 38.01865 DYNA EXTERN> -159.43618 -502.25643 0.00000 -265.93135 0.00000 DYNA PRESS> 0.00000 24.64928 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 -410.39418 247.85905 -658.25323 300.18857 DYNA PROP> 20.68150 -407.52993 254.55955 2.86424 698.25545 DYNA INTERN> 81.39786 114.62564 0.00000 28.10222 40.33885 DYNA EXTERN> -165.51811 -487.25405 0.00000 -269.94565 0.00000 DYNA PRESS> 0.00000 -465.50363 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 -409.94685 254.29046 -664.23731 307.97781 DYNA PROP> 21.18315 -407.49626 261.52505 2.45058 -58.20930 DYNA INTERN> 78.25413 108.73881 0.00000 31.67837 32.72516 DYNA EXTERN> -152.68085 -494.99162 0.00000 -267.96131 0.00000 DYNA PRESS> 0.00000 38.80620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94685 254.29046 -664.23731 307.97781 DYNA PROP> 21.18315 -407.28842 261.52505 2.65843 -58.20930 DYNA INTERN> 78.25413 108.73881 0.00000 31.67837 32.72516 DYNA EXTERN> -152.68085 -494.99162 0.00000 -267.96131 0.00000 DYNA PRESS> 0.00000 38.80620 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 -409.62092 248.99029 -658.61122 301.55864 DYNA PROP> 21.92747 -407.60952 256.79064 2.01141 419.43383 DYNA INTERN> 92.92243 103.04720 0.00000 33.65872 33.34549 DYNA EXTERN> -169.79372 -483.46878 0.00000 -268.32256 0.00000 DYNA PRESS> 0.00000 -279.62255 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 -409.92918 235.41418 -645.34336 285.11625 DYNA PROP> 21.69793 -407.62930 243.03621 2.29987 109.29216 DYNA INTERN> 73.90085 120.49406 0.00000 38.56357 31.76152 DYNA EXTERN> -164.28717 -477.92549 0.00000 -267.85070 0.00000 DYNA PRESS> 0.00000 -72.86144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.01094 244.30558 -654.31652 295.88487 AVER PROP> 21.29454 -407.62306 251.47055 2.38788 257.78528 AVER INTERN> 81.92121 107.24520 0.00000 32.55666 35.41463 AVER EXTERN> -158.71994 -483.10493 0.00000 -269.62934 0.00000 AVER PRESS> 0.00000 -171.85686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1666.00000 0.37209 8.16312 8.38972 9.88656 FLUC PROP> 0.62778 0.11263 7.95575 0.39704 254.85194 FLUC INTERN> 6.17256 7.17658 0.00000 3.80237 3.67513 FLUC EXTERN> 6.73458 7.17832 0.00000 2.73330 0.00000 FLUC PRESS> 0.00000 169.90129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.07913101E-04 2.07913101E-04 E AT STEP 0 : -407.72712 -407.72712 CORR. COEFFICIENT : 0.53287602 0.53287602 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.92918 235.41418 -645.34336 285.11625 DYNA PROP> 21.69793 -408.18269 243.03621 1.74649 109.29216 DYNA INTERN> 73.90085 120.49406 0.00000 38.56357 31.76152 DYNA EXTERN> -164.28717 -477.92549 0.00000 -267.85070 0.00000 DYNA PRESS> 0.00000 -72.86144 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 -410.02595 241.95383 -651.97978 293.03659 DYNA PROP> 21.99650 -407.76768 249.55939 2.25828 243.22401 DYNA INTERN> 87.10242 104.40926 0.00000 32.50062 29.90237 DYNA EXTERN> -163.01834 -473.79401 0.00000 -269.08211 0.00000 DYNA PRESS> 0.00000 -162.14934 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 -410.48676 260.77373 -671.26048 315.82986 DYNA PROP> 21.76154 -407.72622 267.91583 2.76054 110.31170 DYNA INTERN> 88.28345 93.23827 0.00000 30.71946 34.92756 DYNA EXTERN> -162.27385 -485.97515 0.00000 -270.18023 0.00000 DYNA PRESS> 0.00000 -73.54113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48676 260.77373 -671.26048 315.82986 DYNA PROP> 21.76154 -410.59657 267.91583 -0.10981 110.31170 DYNA INTERN> 88.28345 93.23827 0.00000 30.71946 34.92756 DYNA EXTERN> -162.27385 -485.97515 0.00000 -270.18023 0.00000 DYNA PRESS> 0.00000 -73.54113 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 -409.79395 241.93408 -651.72803 293.01267 DYNA PROP> 21.60482 -407.56014 249.47882 2.23381 -128.50461 DYNA INTERN> 82.36453 115.62491 0.00000 25.60468 32.87350 DYNA EXTERN> -156.80922 -484.08045 0.00000 -267.30598 0.00000 DYNA PRESS> 0.00000 85.66974 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 -409.62566 237.49276 -647.11842 287.63368 DYNA PROP> 22.19092 -407.65120 245.34151 1.97446 148.52791 DYNA INTERN> 88.09858 110.78117 0.00000 32.93275 35.48582 DYNA EXTERN> -166.46819 -479.91427 0.00000 -268.03428 0.00000 DYNA PRESS> 0.00000 -99.01861 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> 833400 1666.80000 -409.62566 237.49276 -647.11842 287.63368 DYNA PROP> 22.19092 -406.93020 245.34151 2.69546 148.52791 DYNA INTERN> 88.09858 110.78117 0.00000 32.93275 35.48582 DYNA EXTERN> -166.46819 -479.91427 0.00000 -268.03428 0.00000 DYNA PRESS> 0.00000 -99.01861 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 -410.00746 242.10121 -652.10867 293.21509 DYNA PROP> 21.55648 -407.49434 249.49304 2.51312 188.49761 DYNA INTERN> 81.44153 109.97436 0.00000 39.19790 33.02847 DYNA EXTERN> -161.24936 -486.04146 0.00000 -268.46011 0.00000 DYNA PRESS> 0.00000 -125.66507 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 -410.46045 236.41485 -646.87530 286.32820 DYNA PROP> 20.60264 -407.43642 243.16201 3.02402 271.32865 DYNA INTERN> 78.83945 114.77403 0.00000 40.65938 36.76628 DYNA EXTERN> -158.19769 -489.66368 0.00000 -270.05308 0.00000 DYNA PRESS> 0.00000 -180.88577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.46045 236.41485 -646.87530 286.32820 DYNA PROP> 20.60264 -407.03725 243.16201 3.42320 271.32865 DYNA INTERN> 78.83945 114.77403 0.00000 40.65938 36.76628 DYNA EXTERN> -158.19769 -489.66368 0.00000 -270.05308 0.00000 DYNA PRESS> 0.00000 -180.88577 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 -409.57175 233.86175 -643.43349 283.23606 DYNA PROP> 22.07277 -407.65306 241.68544 1.91868 665.90356 DYNA INTERN> 88.05993 108.48351 0.00000 31.34239 34.70418 DYNA EXTERN> -154.28232 -480.19086 0.00000 -271.55032 0.00000 DYNA PRESS> 0.00000 -443.93571 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 -410.28356 246.75692 -657.04048 298.85374 DYNA PROP> 20.95529 -407.58850 253.71823 2.69506 317.67370 DYNA INTERN> 80.23959 103.02891 0.00000 31.52426 37.28138 DYNA EXTERN> -156.58674 -488.57515 0.00000 -263.95273 0.00000 DYNA PRESS> 0.00000 -211.78247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.28356 246.75692 -657.04048 298.85374 DYNA PROP> 20.95529 -408.38673 253.71823 1.89683 317.67370 DYNA INTERN> 80.23959 103.02891 0.00000 31.52426 37.28138 DYNA EXTERN> -156.58674 -488.57515 0.00000 -263.95273 0.00000 DYNA PRESS> 0.00000 -211.78247 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 -409.58461 234.05779 -643.64241 283.47350 DYNA PROP> 22.23352 -407.54054 241.68827 2.04407 93.43091 DYNA INTERN> 82.44038 115.66651 0.00000 31.87729 36.78073 DYNA EXTERN> -170.07568 -472.94095 0.00000 -267.39070 0.00000 DYNA PRESS> 0.00000 -62.28727 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 -410.25368 244.31068 -654.56437 295.89104 DYNA PROP> 21.40661 -407.63892 251.39723 2.61477 -580.16632 DYNA INTERN> 77.56815 103.57802 0.00000 36.37049 35.04700 DYNA EXTERN> -149.38695 -492.79604 0.00000 -264.94504 0.00000 DYNA PRESS> 0.00000 386.77754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.06347 242.68023 -652.74370 293.91636 AVER PROP> 21.67845 -407.60921 250.04254 2.45425 249.14241 AVER INTERN> 83.64527 108.25339 0.00000 33.29487 34.54596 AVER EXTERN> -161.35032 -482.64765 0.00000 -268.48523 0.00000 AVER PRESS> 0.00000 -166.09494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1668.00000 0.36580 8.49944 8.72762 10.29389 FLUC PROP> 0.57916 0.08939 8.29200 0.38498 246.45463 FLUC INTERN> 6.30567 6.91307 0.00000 4.39776 3.84331 FLUC EXTERN> 7.14580 5.83045 0.00000 2.16919 0.00000 FLUC PRESS> 0.00000 164.30309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.46419090E-04 1.46419090E-04 E AT STEP 0 : -407.68250 -407.68250 CORR. COEFFICIENT : 0.47281825 0.47281825 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.25368 244.31068 -654.56437 295.89104 DYNA PROP> 21.40661 -409.09961 251.39723 1.15407 -580.16632 DYNA INTERN> 77.56815 103.57802 0.00000 36.37049 35.04700 DYNA EXTERN> -149.38695 -492.79604 0.00000 -264.94504 0.00000 DYNA PRESS> 0.00000 386.77754 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 -409.47788 239.54481 -649.02270 290.11897 DYNA PROP> 22.11727 -407.86240 247.36466 1.61549 275.92965 DYNA INTERN> 82.28046 107.96196 0.00000 38.14840 38.80887 DYNA EXTERN> -157.50863 -487.82415 0.00000 -270.88961 0.00000 DYNA PRESS> 0.00000 -183.95310 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 -409.41253 235.82312 -645.23565 285.61154 DYNA PROP> 21.43069 -407.62714 243.35350 1.78539 558.07863 DYNA INTERN> 81.61602 108.84623 0.00000 36.70487 31.64749 DYNA EXTERN> -158.53758 -474.82353 0.00000 -270.68914 0.00000 DYNA PRESS> 0.00000 -372.05242 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.41253 235.82312 -645.23565 285.61154 DYNA PROP> 21.43069 -406.58168 243.35350 2.83085 558.07863 DYNA INTERN> 81.61602 108.84623 0.00000 36.70487 31.64749 DYNA EXTERN> -158.53758 -474.82353 0.00000 -270.68914 0.00000 DYNA PRESS> 0.00000 -372.05242 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 -410.06069 252.35087 -662.41156 305.62873 DYNA PROP> 20.62068 -407.59049 259.14352 2.47020 175.93081 DYNA INTERN> 78.68488 100.98633 0.00000 28.82306 36.98328 DYNA EXTERN> -149.99870 -489.05559 0.00000 -268.83482 0.00000 DYNA PRESS> 0.00000 -117.28721 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 -409.98450 251.69828 -661.68278 304.83835 DYNA PROP> 21.09546 -407.57924 258.62795 2.40527 320.21705 DYNA INTERN> 82.12016 102.75671 0.00000 26.30028 36.83846 DYNA EXTERN> -157.12156 -479.64713 0.00000 -272.92970 0.00000 DYNA PRESS> 0.00000 -213.47803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98450 251.69828 -661.68278 304.83835 DYNA PROP> 21.09546 -407.34819 258.62795 2.63632 320.21705 DYNA INTERN> 82.12016 102.75671 0.00000 26.30028 36.83846 DYNA EXTERN> -157.12156 -479.64713 0.00000 -272.92970 0.00000 DYNA PRESS> 0.00000 -213.47803 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 -410.05636 246.04074 -656.09710 297.98636 DYNA PROP> 20.37830 -407.82309 252.81406 2.23327 625.63062 DYNA INTERN> 69.84997 117.48308 0.00000 32.84731 32.05397 DYNA EXTERN> -154.99602 -475.73018 0.00000 -277.60524 0.00000 DYNA PRESS> 0.00000 -417.08708 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 -409.91332 244.26778 -654.18111 295.83909 DYNA PROP> 21.34112 -407.74928 251.39880 2.16405 358.82234 DYNA INTERN> 81.11933 100.57431 0.00000 31.17506 33.07887 DYNA EXTERN> -145.26195 -484.12885 0.00000 -270.73788 0.00000 DYNA PRESS> 0.00000 -239.21489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.91332 244.26778 -654.18111 295.83909 DYNA PROP> 21.34112 -406.60402 251.39880 3.30930 358.82234 DYNA INTERN> 81.11933 100.57431 0.00000 31.17506 33.07887 DYNA EXTERN> -145.26195 -484.12885 0.00000 -270.73788 0.00000 DYNA PRESS> 0.00000 -239.21489 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 -409.43741 226.29959 -635.73700 274.07733 DYNA PROP> 22.14686 -407.71891 233.79921 1.71850 182.34062 DYNA INTERN> 79.82696 109.75327 0.00000 44.07184 38.48955 DYNA EXTERN> -160.79845 -475.38790 0.00000 -271.69226 0.00000 DYNA PRESS> 0.00000 -121.56041 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 -410.08470 243.27803 -653.36274 294.64037 DYNA PROP> 21.13721 -407.73944 250.21497 2.34526 502.35384 DYNA INTERN> 83.10266 99.71123 0.00000 37.84434 33.07671 DYNA EXTERN> -149.73769 -488.72754 0.00000 -268.63244 0.00000 DYNA PRESS> 0.00000 -334.90256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.08470 243.27803 -653.36274 294.64037 DYNA PROP> 21.13721 -409.12970 250.21497 0.95500 502.35384 DYNA INTERN> 83.10266 99.71123 0.00000 37.84434 33.07671 DYNA EXTERN> -149.73769 -488.72754 0.00000 -268.63244 0.00000 DYNA PRESS> 0.00000 -334.90256 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 -409.60830 245.73178 -655.34008 297.61217 DYNA PROP> 21.71137 -407.83119 253.19871 1.77711 352.51442 DYNA INTERN> 79.46330 116.13957 0.00000 33.83647 30.68199 DYNA EXTERN> -161.50212 -480.25051 0.00000 -273.70878 0.00000 DYNA PRESS> 0.00000 -235.00961 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 -410.17928 250.04470 -660.22399 302.83567 DYNA PROP> 21.09324 -407.70824 256.94123 2.47105 73.93908 DYNA INTERN> 78.36664 112.15606 0.00000 31.34948 28.81340 DYNA EXTERN> -154.69363 -486.40646 0.00000 -269.80949 0.00000 DYNA PRESS> 0.00000 -49.29272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.00815 242.21395 -652.22210 293.35163 AVER PROP> 21.11181 -407.67649 249.20857 2.33166 256.42019 AVER INTERN> 80.20335 106.03041 0.00000 34.52913 35.06943 AVER EXTERN> -155.80292 -481.00594 0.00000 -271.24557 0.00000 AVER PRESS> 0.00000 -170.94679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1670.00000 0.39938 8.36332 8.60559 10.12904 FLUC PROP> 0.65036 0.08456 8.12178 0.42689 270.20894 FLUC INTERN> 6.10653 7.30782 0.00000 3.95191 3.78875 FLUC EXTERN> 6.80700 6.18922 0.00000 2.57129 0.00000 FLUC PRESS> 0.00000 180.13929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.71312416E-05 -6.71312416E-05 E AT STEP 0 : -407.64289 -407.64289 CORR. COEFFICIENT : -0.22917239 -0.22917239 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.17928 250.04470 -660.22399 302.83567 DYNA PROP> 21.09324 -408.84272 256.94123 1.33657 73.93908 DYNA INTERN> 78.36664 112.15606 0.00000 31.34948 28.81340 DYNA EXTERN> -154.69363 -486.40646 0.00000 -269.80949 0.00000 DYNA PRESS> 0.00000 -49.29272 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 -410.23785 238.04526 -648.28311 288.30282 DYNA PROP> 21.21459 -407.73757 245.00454 2.50028 524.45323 DYNA INTERN> 87.73761 114.17151 0.00000 32.28137 32.84602 DYNA EXTERN> -150.07931 -494.46859 0.00000 -270.77171 0.00000 DYNA PRESS> 0.00000 -349.63548 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 -410.29944 240.18435 -650.48379 290.89353 DYNA PROP> 20.47590 -407.75783 246.87739 2.54161 -156.33697 DYNA INTERN> 82.19438 103.56700 0.00000 37.19794 33.71106 DYNA EXTERN> -158.34553 -473.92804 0.00000 -274.88061 0.00000 DYNA PRESS> 0.00000 104.22465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.29944 240.18435 -650.48379 290.89353 DYNA PROP> 20.47590 -408.37710 246.87739 1.92234 -156.33697 DYNA INTERN> 82.19438 103.56700 0.00000 37.19794 33.71106 DYNA EXTERN> -158.34553 -473.92804 0.00000 -274.88061 0.00000 DYNA PRESS> 0.00000 104.22465 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 -409.84876 230.39112 -640.23989 279.03270 DYNA PROP> 20.93463 -407.60873 237.51073 2.24003 61.55962 DYNA INTERN> 84.93471 103.62559 0.00000 40.50540 34.23025 DYNA EXTERN> -157.10214 -475.30817 0.00000 -271.12553 0.00000 DYNA PRESS> 0.00000 -41.03975 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 -409.29400 233.16427 -642.45827 282.39133 DYNA PROP> 21.25485 -407.40023 240.40301 1.89377 180.35269 DYNA INTERN> 88.30055 102.12813 0.00000 40.37904 31.97524 DYNA EXTERN> -151.85556 -487.09769 0.00000 -266.28797 0.00000 DYNA PRESS> 0.00000 -120.23513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.29400 233.16427 -642.45827 282.39133 DYNA PROP> 21.25485 -407.33486 240.40301 1.95915 180.35269 DYNA INTERN> 88.30055 102.12813 0.00000 40.37904 31.97524 DYNA EXTERN> -151.85556 -487.09769 0.00000 -266.28797 0.00000 DYNA PRESS> 0.00000 -120.23513 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 -409.68930 254.27145 -663.96075 307.95479 DYNA PROP> 20.74770 -407.53868 261.05455 2.15062 396.84380 DYNA INTERN> 79.23210 97.57263 0.00000 40.94876 38.09563 DYNA EXTERN> -165.10159 -486.04602 0.00000 -268.66226 0.00000 DYNA PRESS> 0.00000 -264.56253 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 -409.73203 233.64243 -643.37446 282.97045 DYNA PROP> 20.60814 -407.66293 240.21462 2.06910 -236.57002 DYNA INTERN> 79.52658 116.88707 0.00000 35.05247 36.08005 DYNA EXTERN> -153.55924 -486.01149 0.00000 -271.34990 0.00000 DYNA PRESS> 0.00000 157.71335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73203 233.64243 -643.37446 282.97045 DYNA PROP> 20.60814 -407.74394 240.21462 1.98809 -236.57002 DYNA INTERN> 79.52658 116.88707 0.00000 35.05247 36.08005 DYNA EXTERN> -153.55924 -486.01149 0.00000 -271.34990 0.00000 DYNA PRESS> 0.00000 157.71335 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 -409.85546 246.83316 -656.68862 298.94608 DYNA PROP> 20.37652 -407.69238 253.32282 2.16308 -81.65838 DYNA INTERN> 69.51721 101.93495 0.00000 39.62852 36.87812 DYNA EXTERN> -160.12482 -470.31121 0.00000 -274.21139 0.00000 DYNA PRESS> 0.00000 54.43892 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 -409.56365 236.65903 -646.22268 286.62392 DYNA PROP> 21.16180 -407.66672 243.58152 1.89693 515.39936 DYNA INTERN> 83.16184 106.46664 0.00000 38.62971 31.20037 DYNA EXTERN> -160.44725 -471.38729 0.00000 -273.84671 0.00000 DYNA PRESS> 0.00000 -343.59957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.56365 236.65903 -646.22268 286.62392 DYNA PROP> 21.16180 -406.65331 243.58152 2.91034 515.39936 DYNA INTERN> 83.16184 106.46664 0.00000 38.62971 31.20037 DYNA EXTERN> -160.44725 -471.38729 0.00000 -273.84671 0.00000 DYNA PRESS> 0.00000 -343.59957 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 -409.89131 231.20660 -641.09791 280.02035 DYNA PROP> 20.98709 -407.78184 237.83143 2.10947 1004.11571 DYNA INTERN> 94.56791 108.89119 0.00000 34.14154 31.85511 DYNA EXTERN> -168.60071 -462.97177 0.00000 -278.98118 0.00000 DYNA PRESS> 0.00000 -669.41047 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 -410.34971 243.04872 -653.39843 294.36265 DYNA PROP> 20.29364 -407.90028 249.30235 2.44943 -144.50294 DYNA INTERN> 75.34726 97.92226 0.00000 41.31192 37.84061 DYNA EXTERN> -150.23106 -477.74385 0.00000 -277.84557 0.00000 DYNA PRESS> 0.00000 96.33529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.92823 241.37816 -651.30639 292.33938 AVER PROP> 20.83091 -407.67062 248.14781 2.25761 243.44072 AVER INTERN> 79.94763 107.60967 0.00000 35.77202 34.37942 AVER EXTERN> -157.11896 -479.51015 0.00000 -272.38601 0.00000 AVER PRESS> 0.00000 -162.29381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1672.00000 0.35564 8.15770 8.35119 9.88000 FLUC PROP> 0.58801 0.14210 7.98561 0.35980 279.47375 FLUC INTERN> 6.16150 7.01847 0.00000 4.32109 3.77553 FLUC EXTERN> 5.51285 8.15248 0.00000 3.29970 0.00000 FLUC PRESS> 0.00000 186.31583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.50243754E-05 -5.50243754E-05 E AT STEP 0 : -407.64308 -407.64308 CORR. COEFFICIENT : -0.11178014 -0.11178014 VELOCITIES HAVE BEEN SCALED - 1.04135 OLD TEMPERATURE - 294.3626 NEW TEMPERATURE - 319.2086 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2633653 VELOCITY : 8.16232787E-15 -6.79296993E-17 -2.72639509E-04 ANGULAR MOMENTUM : 392.02885 208.25774 2.08852623E-10 KINETIC ENERGY : 1.30719503E-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> 836000 1672.00000 -390.09996 263.29848 -653.39843 318.88766 DYNA PROP> 20.29364 -388.01230 269.55808 2.08765 -142.07748 DYNA INTERN> 75.34726 97.92226 0.00000 41.31192 37.84061 DYNA EXTERN> -150.23106 -477.74385 0.00000 -277.84557 0.00000 DYNA PRESS> 0.00000 94.71832 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 -390.10624 249.82870 -639.93495 302.57406 DYNA PROP> 19.62401 -387.02312 255.77956 3.08313 198.11062 DYNA INTERN> 69.59872 114.88592 0.00000 34.84716 43.81230 DYNA EXTERN> -160.17263 -468.81393 0.00000 -274.09248 0.00000 DYNA PRESS> 0.00000 -132.07375 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 -388.61553 227.28352 -615.89905 275.26900 DYNA PROP> 21.60553 -386.96976 234.78511 1.64577 207.56115 DYNA INTERN> 84.70320 127.22872 0.00000 34.47655 41.62919 DYNA EXTERN> -154.50443 -479.02432 0.00000 -270.40795 0.00000 DYNA PRESS> 0.00000 -138.37410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.61553 227.28352 -615.89905 275.26900 DYNA PROP> 21.60553 -384.95585 234.78511 3.65968 207.56115 DYNA INTERN> 84.70320 127.22872 0.00000 34.47655 41.62919 DYNA EXTERN> -154.50443 -479.02432 0.00000 -270.40795 0.00000 DYNA PRESS> 0.00000 -138.37410 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 -389.53081 259.99806 -649.52887 314.89043 DYNA PROP> 20.74947 -387.06147 266.87104 2.46934 443.28225 DYNA INTERN> 89.63772 118.03772 0.00000 27.76459 35.21299 DYNA EXTERN> -161.70702 -485.59131 0.00000 -272.88356 0.00000 DYNA PRESS> 0.00000 -295.52150 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 -388.68214 248.98067 -637.66281 301.54699 DYNA PROP> 21.81580 -387.03649 256.68999 1.64564 -553.88949 DYNA INTERN> 87.82711 110.78297 0.00000 33.80301 31.95463 DYNA EXTERN> -140.15458 -492.09018 0.00000 -269.78576 0.00000 DYNA PRESS> 0.00000 369.25966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97543 OLD TEMPERATURE - 301.5470 NEW TEMPERATURE - 286.9110 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2933456 VELOCITY : -5.71064023E-15 8.78035556E-16 -2.90687541E-03 ANGULAR MOMENTUM : 27.518403 33.682139 2.33265769E-11 KINETIC ENERGY : 1.48598917E-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> 836400 1672.80000 -400.78415 236.87866 -637.66281 286.88993 DYNA PROP> 21.81580 -398.21707 244.58404 2.56708 -555.51226 DYNA INTERN> 87.82711 110.78297 0.00000 33.80301 31.95463 DYNA EXTERN> -140.15458 -492.09018 0.00000 -269.78576 0.00000 DYNA PRESS> 0.00000 370.34151 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 -401.93643 249.54916 -651.48559 302.23550 DYNA PROP> 20.40632 -399.38904 256.33525 2.54739 241.07530 DYNA INTERN> 75.32867 108.43666 0.00000 45.84586 37.39909 DYNA EXTERN> -165.48816 -479.51198 0.00000 -273.49574 0.00000 DYNA PRESS> 0.00000 -160.71686 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 -401.90293 251.57922 -653.48215 304.69415 DYNA PROP> 20.96155 -399.20552 258.25388 2.69742 184.42430 DYNA INTERN> 80.93152 101.69255 0.00000 42.16750 34.71033 DYNA EXTERN> -156.33630 -483.93176 0.00000 -272.71599 0.00000 DYNA PRESS> 0.00000 -122.94953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.90293 251.57922 -653.48215 304.69415 DYNA PROP> 20.96155 -399.35651 258.25388 2.54643 184.42430 DYNA INTERN> 80.93152 101.69255 0.00000 42.16750 34.71033 DYNA EXTERN> -156.33630 -483.93176 0.00000 -272.71599 0.00000 DYNA PRESS> 0.00000 -122.94953 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 -401.39933 244.04225 -645.44158 295.56594 DYNA PROP> 21.19796 -399.17469 251.11828 2.22464 716.10775 DYNA INTERN> 85.22041 105.69628 0.00000 40.30837 34.78860 DYNA EXTERN> -158.35891 -481.18070 0.00000 -271.91563 0.00000 DYNA PRESS> 0.00000 -477.40517 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 -401.52593 245.94683 -647.47276 297.87262 DYNA PROP> 21.49654 -399.24299 253.02293 2.28295 409.43766 DYNA INTERN> 87.42671 106.95093 0.00000 29.95727 37.57567 DYNA EXTERN> -164.53150 -473.16754 0.00000 -271.68430 0.00000 DYNA PRESS> 0.00000 -272.95844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.52593 245.94683 -647.47276 297.87262 DYNA PROP> 21.49654 -400.30229 253.02293 1.22364 409.43766 DYNA INTERN> 87.42671 106.95093 0.00000 29.95727 37.57567 DYNA EXTERN> -164.53150 -473.16754 0.00000 -271.68430 0.00000 DYNA PRESS> 0.00000 -272.95844 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 -402.00864 255.18243 -657.19108 309.05810 DYNA PROP> 20.50018 -399.19360 261.78705 2.81505 178.68180 DYNA INTERN> 78.97975 106.86891 0.00000 38.88351 35.06250 DYNA EXTERN> -164.12363 -480.57771 0.00000 -272.28441 0.00000 DYNA PRESS> 0.00000 -119.12120 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 -400.97957 245.59163 -646.57120 297.44244 DYNA PROP> 21.67060 -399.18595 253.04800 1.79362 -127.56562 DYNA INTERN> 76.70792 106.99444 0.00000 40.63524 38.25713 DYNA EXTERN> -163.78056 -474.54507 0.00000 -270.84029 0.00000 DYNA PRESS> 0.00000 85.04374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.68154 247.23038 -643.91192 299.42716 AVER PROP> 21.05024 -394.37238 254.16322 2.30916 248.42999 AVER INTERN> 82.18997 109.43108 0.00000 35.84419 34.96371 AVER EXTERN> -156.67545 -477.30414 0.00000 -272.36128 0.00000 AVER PRESS> 0.00000 -165.61999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1674.00000 6.01390 9.21762 9.54504 11.16370 FLUC PROP> 0.59810 5.98673 9.03314 0.37576 274.20326 FLUC INTERN> 6.00193 7.34261 0.00000 4.82912 3.92532 FLUC EXTERN> 7.01982 8.70107 0.00000 2.70786 0.00000 FLUC PRESS> 0.00000 182.80218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74552009E-02 -1.74552009E-02 E AT STEP 0 : -385.63605 -385.63605 CORR. COEFFICIENT : -0.84167448 -0.84167448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97957 245.59163 -646.57120 297.44244 DYNA PROP> 21.67060 -400.00340 253.04800 0.97617 -127.56562 DYNA INTERN> 76.70792 106.99444 0.00000 40.63524 38.25713 DYNA EXTERN> -163.78056 -474.54507 0.00000 -270.84029 0.00000 DYNA PRESS> 0.00000 85.04374 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 -401.33165 243.20271 -644.53436 294.54915 DYNA PROP> 21.33023 -399.03285 250.42509 2.29880 181.34089 DYNA INTERN> 81.77089 110.08760 0.00000 31.30868 33.65802 DYNA EXTERN> -145.23559 -487.72428 0.00000 -268.39968 0.00000 DYNA PRESS> 0.00000 -120.89393 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 -401.09792 242.61999 -643.71790 293.84340 DYNA PROP> 21.78092 -399.31928 250.16071 1.77863 588.62232 DYNA INTERN> 86.45075 103.00798 0.00000 38.66920 33.87532 DYNA EXTERN> -146.79928 -486.12264 0.00000 -272.79924 0.00000 DYNA PRESS> 0.00000 -392.41488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99073 OLD TEMPERATURE - 293.8434 NEW TEMPERATURE - 288.4193 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2905656 VELOCITY : -1.73509876E-14 -1.25240451E-14 -1.40109793E-03 ANGULAR MOMENTUM : 42.971999 78.973750 9.12963233E-11 KINETIC ENERGY : 3.45223056E-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> 837200 1674.40000 -405.58983 238.12807 -643.71790 288.40312 DYNA PROP> 21.78092 -403.07331 245.66726 2.51653 588.01116 DYNA INTERN> 86.45075 103.00798 0.00000 38.66920 33.87532 DYNA EXTERN> -146.79928 -486.12264 0.00000 -272.79924 0.00000 DYNA PRESS> 0.00000 -392.00744 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 -407.34600 259.23794 -666.58394 313.96983 DYNA PROP> 18.88737 -403.84882 265.11409 3.49718 413.54622 DYNA INTERN> 67.90424 87.82252 0.00000 41.42395 38.91948 DYNA EXTERN> -145.85374 -483.09135 0.00000 -273.70905 0.00000 DYNA PRESS> 0.00000 -275.69748 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 -406.06320 238.76453 -644.82772 289.17395 DYNA PROP> 21.04288 -403.94859 245.73886 2.11461 178.68581 DYNA INTERN> 83.10120 103.80969 0.00000 39.42405 39.61452 DYNA EXTERN> -149.89433 -489.33324 0.00000 -271.54961 0.00000 DYNA PRESS> 0.00000 -119.12387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.06320 238.76453 -644.82772 289.17395 DYNA PROP> 21.04288 -403.12702 245.73886 2.93618 178.68581 DYNA INTERN> 83.10120 103.80969 0.00000 39.42405 39.61452 DYNA EXTERN> -149.89433 -489.33324 0.00000 -271.54961 0.00000 DYNA PRESS> 0.00000 -119.12387 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 -406.39657 249.90223 -656.29881 302.66311 DYNA PROP> 20.10359 -403.89087 256.73410 2.50570 314.89654 DYNA INTERN> 81.01370 106.32887 0.00000 40.68446 31.98393 DYNA EXTERN> -149.66388 -494.97524 0.00000 -271.67064 0.00000 DYNA PRESS> 0.00000 -209.93102 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 -406.35223 247.09769 -653.44992 299.26646 DYNA PROP> 20.81433 -403.80167 253.96829 2.55055 346.87887 DYNA INTERN> 79.00662 103.31338 0.00000 35.09816 33.96757 DYNA EXTERN> -158.56403 -473.11034 0.00000 -273.16129 0.00000 DYNA PRESS> 0.00000 -231.25258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.35223 247.09769 -653.44992 299.26646 DYNA PROP> 20.81433 -404.27417 253.96829 2.07806 346.87887 DYNA INTERN> 79.00662 103.31338 0.00000 35.09816 33.96757 DYNA EXTERN> -158.56403 -473.11034 0.00000 -273.16129 0.00000 DYNA PRESS> 0.00000 -231.25258 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 -406.01295 248.17166 -654.18461 300.56717 DYNA PROP> 21.91154 -403.89699 255.22519 2.11596 -36.12407 DYNA INTERN> 93.28458 108.95955 0.00000 32.17774 32.68219 DYNA EXTERN> -157.14242 -491.40472 0.00000 -272.74153 0.00000 DYNA PRESS> 0.00000 24.08271 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 -405.97079 264.31152 -670.28231 320.11458 DYNA PROP> 20.94874 -403.79529 271.24079 2.17549 -62.06988 DYNA INTERN> 80.27664 96.41459 0.00000 33.87856 30.99190 DYNA EXTERN> -159.15106 -486.88179 0.00000 -265.81114 0.00000 DYNA PRESS> 0.00000 41.37992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99116 OLD TEMPERATURE - 320.1146 NEW TEMPERATURE - 314.4810 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.3245651 VELOCITY : 7.45919077E-15 2.24770915E-15 -1.58122161E-03 ANGULAR MOMENTUM : 74.522525 -16.344200 1.27693667E-10 KINETIC ENERGY : 4.39691723E-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> 837800 1675.60000 -410.63316 259.64914 -670.28231 314.46785 DYNA PROP> 20.94874 -408.32270 266.57733 2.31046 -62.56976 DYNA INTERN> 80.27664 96.41459 0.00000 33.87856 30.99190 DYNA EXTERN> -159.15106 -486.88179 0.00000 -265.81114 0.00000 DYNA PRESS> 0.00000 41.71317 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 -410.98458 261.35806 -672.34265 316.53757 DYNA PROP> 20.21707 -408.40977 267.92622 2.57482 316.01121 DYNA INTERN> 83.48841 98.62346 0.00000 29.44025 33.20281 DYNA EXTERN> -160.81185 -489.94923 0.00000 -266.33649 0.00000 DYNA PRESS> 0.00000 -210.67414 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 -410.30742 244.09799 -654.40541 295.63345 DYNA PROP> 21.25186 -408.32989 251.06012 1.97753 565.43047 DYNA INTERN> 88.61903 106.94844 0.00000 39.93619 29.45250 DYNA EXTERN> -169.11115 -481.18499 0.00000 -269.06543 0.00000 DYNA PRESS> 0.00000 -376.95365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.15793 247.27187 -653.42980 299.47741 AVER PROP> 20.92256 -403.85358 254.18268 2.30434 260.53659 AVER INTERN> 81.33043 107.72349 0.00000 34.82485 34.93155 AVER EXTERN> -158.79175 -482.66452 0.00000 -270.78383 0.00000 AVER PRESS> 0.00000 -173.69106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1676.00000 2.92197 8.95265 9.22542 10.84279 FLUC PROP> 0.67611 2.92577 8.72003 0.43909 261.10635 FLUC INTERN> 6.63816 7.20226 0.00000 4.44811 4.17497 FLUC EXTERN> 7.27072 5.15957 0.00000 2.82788 0.00000 FLUC PRESS> 0.00000 174.07090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.83180042E-03 -8.83180042E-03 E AT STEP 0 : -399.43327 -399.43327 CORR. COEFFICIENT : -0.87140232 -0.87140232 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30742 244.09799 -654.40541 295.63345 DYNA PROP> 21.25186 -407.94782 251.06012 2.35960 565.43047 DYNA INTERN> 88.61903 106.94844 0.00000 39.93619 29.45250 DYNA EXTERN> -169.11115 -481.18499 0.00000 -269.06543 0.00000 DYNA PRESS> 0.00000 -376.95365 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 -410.64532 254.34170 -664.98702 308.03987 DYNA PROP> 20.85720 -408.37189 261.20540 2.27343 303.96439 DYNA INTERN> 75.70183 107.09534 0.00000 35.98375 28.47472 DYNA EXTERN> -158.68306 -482.43046 0.00000 -271.12913 0.00000 DYNA PRESS> 0.00000 -202.64293 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 -410.43514 246.65518 -657.09031 298.73052 DYNA PROP> 21.35427 -408.38081 253.62641 2.05432 168.91935 DYNA INTERN> 72.71093 110.93401 0.00000 35.13627 38.81054 DYNA EXTERN> -156.89467 -487.70706 0.00000 -270.08034 0.00000 DYNA PRESS> 0.00000 -112.61290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43514 246.65518 -657.09031 298.73052 DYNA PROP> 21.35427 -405.48081 253.62641 4.95432 168.91935 DYNA INTERN> 72.71093 110.93401 0.00000 35.13627 38.81054 DYNA EXTERN> -156.89467 -487.70706 0.00000 -270.08034 0.00000 DYNA PRESS> 0.00000 -112.61290 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 -410.61086 237.37330 -647.98416 287.48900 DYNA PROP> 21.09717 -408.47422 244.19300 2.13663 395.56537 DYNA INTERN> 75.38611 109.75498 0.00000 35.00247 40.76548 DYNA EXTERN> -164.02509 -474.71669 0.00000 -270.15142 0.00000 DYNA PRESS> 0.00000 -263.71025 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 -410.75374 234.95517 -645.70890 284.56033 DYNA PROP> 20.74342 -408.45217 241.67102 2.30156 412.40300 DYNA INTERN> 82.58067 108.16328 0.00000 44.41623 31.60469 DYNA EXTERN> -160.13857 -482.44273 0.00000 -269.89247 0.00000 DYNA PRESS> 0.00000 -274.93534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.75374 234.95517 -645.70890 284.56033 DYNA PROP> 20.74342 -408.75894 241.67102 1.99479 412.40300 DYNA INTERN> 82.58067 108.16328 0.00000 44.41623 31.60469 DYNA EXTERN> -160.13857 -482.44273 0.00000 -269.89247 0.00000 DYNA PRESS> 0.00000 -274.93534 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 -410.38801 239.19342 -649.58143 289.69339 DYNA PROP> 21.27206 -408.51778 246.22957 1.87023 268.36193 DYNA INTERN> 87.42203 107.56784 0.00000 44.62302 32.99751 DYNA EXTERN> -179.90379 -473.77979 0.00000 -268.50825 0.00000 DYNA PRESS> 0.00000 -178.90795 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 -410.87313 241.81904 -652.69217 292.87335 DYNA PROP> 21.01398 -408.46828 248.66895 2.40485 341.32452 DYNA INTERN> 77.01249 120.56698 0.00000 32.09556 31.10329 DYNA EXTERN> -165.21243 -476.64512 0.00000 -271.61295 0.00000 DYNA PRESS> 0.00000 -227.54968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.87313 241.81904 -652.69217 292.87335 DYNA PROP> 21.01398 -408.05647 248.66895 2.81666 341.32452 DYNA INTERN> 77.01249 120.56698 0.00000 32.09556 31.10329 DYNA EXTERN> -165.21243 -476.64512 0.00000 -271.61295 0.00000 DYNA PRESS> 0.00000 -227.54968 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 -410.95182 243.30104 -654.25286 294.66824 DYNA PROP> 20.72872 -408.56992 249.98534 2.38190 455.90054 DYNA INTERN> 76.77284 107.55998 0.00000 33.35787 40.99505 DYNA EXTERN> -160.65087 -481.40360 0.00000 -270.88413 0.00000 DYNA PRESS> 0.00000 -303.93369 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 -410.45345 235.47409 -645.92754 285.18881 DYNA PROP> 21.09252 -408.47737 242.33458 1.97608 531.24486 DYNA INTERN> 77.09859 106.22872 0.00000 38.01081 38.75558 DYNA EXTERN> -152.17417 -483.52428 0.00000 -270.32278 0.00000 DYNA PRESS> 0.00000 -354.16324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03421 OLD TEMPERATURE - 285.1888 NEW TEMPERATURE - 305.0376 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0914094 VELOCITY : -9.84955388E-15 3.28663582E-15 6.78658120E-03 ANGULAR MOMENTUM : 80.662190 -231.44126 -2.00032787E-10 KINETIC ENERGY : 8.09962494E-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> 838800 1677.60000 -394.19377 251.73376 -645.92754 304.88133 DYNA PROP> 21.09252 -391.90835 258.59928 2.28542 533.44343 DYNA INTERN> 77.09859 106.22872 0.00000 38.01081 38.75558 DYNA EXTERN> -152.17417 -483.52428 0.00000 -270.32278 0.00000 DYNA PRESS> 0.00000 -355.62896 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 -393.63786 248.89449 -642.53235 301.44261 DYNA PROP> 21.42690 -391.90855 256.36187 1.72931 615.35512 DYNA INTERN> 86.77557 106.79956 0.00000 37.02997 34.71748 DYNA EXTERN> -166.11573 -470.19111 0.00000 -271.54809 0.00000 DYNA PRESS> 0.00000 -410.23674 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 -393.26017 240.06121 -633.32138 290.74440 DYNA PROP> 22.50780 -391.78254 247.67244 1.47763 376.72944 DYNA INTERN> 91.31299 114.59318 0.00000 32.07960 30.66965 DYNA EXTERN> -165.42900 -469.73360 0.00000 -266.81420 0.00000 DYNA PRESS> 0.00000 -251.15296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.37978 243.36907 -650.74885 294.75063 AVER PROP> 20.90666 -405.10443 250.19619 2.27534 246.61378 AVER INTERN> 79.40830 107.50638 0.00000 36.81842 35.68146 AVER EXTERN> -161.13824 -479.39887 0.00000 -269.62630 0.00000 AVER PRESS> 0.00000 -164.40919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1678.00000 6.64548 8.62792 9.07606 10.44950 FLUC PROP> 0.58765 6.65962 8.47904 0.34702 261.73882 FLUC INTERN> 6.03455 7.08649 0.00000 3.68178 3.74601 FLUC EXTERN> 6.75204 5.71288 0.00000 1.98635 0.00000 FLUC PRESS> 0.00000 174.49254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.58700299E-02 1.58700299E-02 E AT STEP 0 : -413.04738 -413.04738 CORR. COEFFICIENT : 0.68791955 0.68791955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.26017 240.06121 -633.32138 290.74440 DYNA PROP> 22.50780 -390.35214 247.67244 2.90803 376.72944 DYNA INTERN> 91.31299 114.59318 0.00000 32.07960 30.66965 DYNA EXTERN> -165.42900 -469.73360 0.00000 -266.81420 0.00000 DYNA PRESS> 0.00000 -251.15296 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 -394.24023 244.40758 -638.64781 296.00840 DYNA PROP> 21.27488 -391.73744 251.31282 2.50279 362.71374 DYNA INTERN> 84.73625 105.05605 0.00000 34.73793 41.52262 DYNA EXTERN> -157.27681 -477.71763 0.00000 -269.70625 0.00000 DYNA PRESS> 0.00000 -241.80916 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 -394.53248 261.51746 -656.04994 316.73062 DYNA PROP> 20.47063 -391.72292 267.89000 2.80955 390.39087 DYNA INTERN> 79.65095 112.45421 0.00000 34.31960 33.32352 DYNA EXTERN> -166.60926 -483.12207 0.00000 -266.06689 0.00000 DYNA PRESS> 0.00000 -260.26058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98430 OLD TEMPERATURE - 316.7306 NEW TEMPERATURE - 306.8628 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0910482 VELOCITY : 5.85357037E-16 8.87126519E-16 7.79695639E-04 ANGULAR MOMENTUM : 108.17964 -102.48289 6.65422341E-11 KINETIC ENERGY : 1.06908693E-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> 839200 1678.40000 -402.69860 253.35134 -656.04994 306.84042 DYNA PROP> 20.47063 -400.57412 259.72183 2.12448 389.41107 DYNA INTERN> 79.65095 112.45421 0.00000 34.31960 33.32352 DYNA EXTERN> -166.60926 -483.12207 0.00000 -266.06689 0.00000 DYNA PRESS> 0.00000 -259.60738 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 -402.14446 244.45737 -646.60184 296.06870 DYNA PROP> 21.00059 -399.97610 251.21189 2.16836 -414.41349 DYNA INTERN> 73.48674 101.53168 0.00000 36.03439 38.21381 DYNA EXTERN> -148.73230 -481.72212 0.00000 -265.41403 0.00000 DYNA PRESS> 0.00000 276.27566 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 -402.61444 258.20960 -660.82404 312.72439 DYNA PROP> 20.64636 -400.07195 264.83797 2.54249 -57.60108 DYNA INTERN> 83.62700 99.22908 0.00000 30.06665 31.77849 DYNA EXTERN> -152.40462 -486.48970 0.00000 -266.63094 0.00000 DYNA PRESS> 0.00000 38.40072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.61444 258.20960 -660.82404 312.72439 DYNA PROP> 20.64636 -401.06640 264.83797 1.54804 -57.60108 DYNA INTERN> 83.62700 99.22908 0.00000 30.06665 31.77849 DYNA EXTERN> -152.40462 -486.48970 0.00000 -266.63094 0.00000 DYNA PRESS> 0.00000 38.40072 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 -402.45288 252.75980 -655.21268 306.12398 DYNA PROP> 20.62806 -400.18873 259.59765 2.26415 321.83231 DYNA INTERN> 71.16322 122.50274 0.00000 37.63463 31.95076 DYNA EXTERN> -167.64497 -483.23860 0.00000 -267.58045 0.00000 DYNA PRESS> 0.00000 -214.55487 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 -402.31883 253.70665 -656.02548 307.27074 DYNA PROP> 21.75764 -400.18420 260.67592 2.13463 439.01896 DYNA INTERN> 84.33588 107.10317 0.00000 36.91035 35.53821 DYNA EXTERN> -167.12144 -487.22574 0.00000 -265.56590 0.00000 DYNA PRESS> 0.00000 -292.67931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31883 253.70665 -656.02548 307.27074 DYNA PROP> 21.75764 -399.35580 260.67592 2.96303 439.01896 DYNA INTERN> 84.33588 107.10317 0.00000 36.91035 35.53821 DYNA EXTERN> -167.12144 -487.22574 0.00000 -265.56590 0.00000 DYNA PRESS> 0.00000 -292.67931 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 -402.55320 258.05773 -660.61093 312.54044 DYNA PROP> 20.76064 -400.23912 264.77057 2.31409 273.48056 DYNA INTERN> 78.94098 113.05466 0.00000 25.62592 39.75087 DYNA EXTERN> -170.36957 -480.39626 0.00000 -267.21753 0.00000 DYNA PRESS> 0.00000 -182.32037 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 -402.64732 250.64284 -653.29016 303.56008 DYNA PROP> 20.58521 -399.91788 257.18503 2.72945 98.34618 DYNA INTERN> 78.48348 109.37582 0.00000 36.95294 29.47408 DYNA EXTERN> -163.37568 -484.04154 0.00000 -260.15924 0.00000 DYNA PRESS> 0.00000 -65.56412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98912 OLD TEMPERATURE - 303.5601 NEW TEMPERATURE - 296.9902 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0739416 VELOCITY : 8.52637677E-15 2.24243766E-16 2.11613142E-03 ANGULAR MOMENTUM : 233.94177 -286.00114 1.55594891E-11 KINETIC ENERGY : 7.87495498E-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> 839800 1679.60000 -408.18262 245.10754 -653.29016 296.85613 DYNA PROP> 20.58521 -405.99851 251.64836 2.18411 97.73287 DYNA INTERN> 78.48348 109.37582 0.00000 36.95294 29.47408 DYNA EXTERN> -163.37568 -484.04154 0.00000 -260.15924 0.00000 DYNA PRESS> 0.00000 -65.15525 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 -407.79315 230.91769 -638.71084 279.67044 DYNA PROP> 21.94397 -405.83212 238.17402 1.96103 -217.25360 DYNA INTERN> 76.95445 103.58039 0.00000 45.16957 44.67289 DYNA EXTERN> -164.36620 -476.86611 0.00000 -267.85583 0.00000 DYNA PRESS> 0.00000 144.83573 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 -408.07157 251.93392 -660.00549 305.12374 DYNA PROP> 20.98234 -405.76529 258.72690 2.30628 356.07709 DYNA INTERN> 75.47637 110.75965 0.00000 32.31295 38.24247 DYNA EXTERN> -170.45853 -477.39596 0.00000 -268.94244 0.00000 DYNA PRESS> 0.00000 -237.38472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.84555 247.06643 -648.91198 299.22860 AVER PROP> 21.08919 -399.55906 253.92444 2.28650 265.84795 AVER INTERN> 81.78404 110.19287 0.00000 34.70725 35.85245 AVER EXTERN> -161.20072 -483.55211 0.00000 -266.69577 0.00000 AVER PRESS> 0.00000 -177.23197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1680.00000 4.48344 9.68061 9.90548 11.72444 FLUC PROP> 0.68871 4.48119 9.47810 0.43445 284.12845 FLUC INTERN> 6.44824 7.55855 0.00000 5.07256 4.03470 FLUC EXTERN> 6.74520 5.52643 0.00000 2.32498 0.00000 FLUC PRESS> 0.00000 189.41897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.35125755E-02 -1.35125755E-02 E AT STEP 0 : -392.79601 -392.79601 CORR. COEFFICIENT : -0.87047100 -0.87047100 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.07157 251.93392 -660.00549 305.12374 DYNA PROP> 20.98234 -405.85408 258.72690 2.21749 356.07709 DYNA INTERN> 75.47637 110.75965 0.00000 32.31295 38.24247 DYNA EXTERN> -170.45853 -477.39596 0.00000 -268.94244 0.00000 DYNA PRESS> 0.00000 -237.38472 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 -407.04620 228.09840 -635.14460 276.25592 DYNA PROP> 21.72751 -405.87362 235.90104 1.17258 198.55492 DYNA INTERN> 81.85578 111.27065 0.00000 33.81119 39.59553 DYNA EXTERN> -144.63820 -491.91711 0.00000 -265.12243 0.00000 DYNA PRESS> 0.00000 -132.36995 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 -407.79471 233.22246 -641.01717 282.46181 DYNA PROP> 20.69565 -405.74398 240.17511 2.05073 52.06097 DYNA INTERN> 75.50122 122.83307 0.00000 45.37997 33.66358 DYNA EXTERN> -160.22754 -492.96341 0.00000 -265.20407 0.00000 DYNA PRESS> 0.00000 -34.70731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.79471 233.22246 -641.01717 282.46181 DYNA PROP> 20.69565 -405.37907 240.17511 2.41564 52.06097 DYNA INTERN> 75.50122 122.83307 0.00000 45.37997 33.66358 DYNA EXTERN> -160.22754 -492.96341 0.00000 -265.20407 0.00000 DYNA PRESS> 0.00000 -34.70731 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 -407.62445 243.66130 -651.28575 295.10456 DYNA PROP> 21.52343 -405.75205 250.52044 1.87240 268.62660 DYNA INTERN> 86.63826 105.21461 0.00000 42.75183 33.07467 DYNA EXTERN> -168.80209 -480.64403 0.00000 -269.51899 0.00000 DYNA PRESS> 0.00000 -179.08440 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 -407.84583 245.81293 -653.65876 297.71045 DYNA PROP> 20.54733 -405.69927 252.52928 2.14657 -328.41551 DYNA INTERN> 73.04942 116.08862 0.00000 28.36744 33.98164 DYNA EXTERN> -144.99187 -492.81542 0.00000 -267.33860 0.00000 DYNA PRESS> 0.00000 218.94367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.84583 245.81293 -653.65876 297.71045 DYNA PROP> 20.54733 -405.84501 252.52928 2.00083 -328.41551 DYNA INTERN> 73.04942 116.08862 0.00000 28.36744 33.98164 DYNA EXTERN> -144.99187 -492.81542 0.00000 -267.33860 0.00000 DYNA PRESS> 0.00000 218.94367 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 -407.49534 236.18497 -643.68031 286.04978 DYNA PROP> 21.26453 -405.48093 243.15008 2.01441 416.56600 DYNA INTERN> 86.81177 103.42093 0.00000 34.79214 37.41250 DYNA EXTERN> -156.34071 -484.89391 0.00000 -264.88302 0.00000 DYNA PRESS> 0.00000 -277.71067 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 -408.15765 250.75147 -658.90912 303.69164 DYNA PROP> 20.92026 -405.62116 257.34150 2.53649 755.14018 DYNA INTERN> 89.27851 106.56918 0.00000 41.47914 29.31378 DYNA EXTERN> -176.60348 -481.29880 0.00000 -267.64746 0.00000 DYNA PRESS> 0.00000 -503.42679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.15765 250.75147 -658.90912 303.69164 DYNA PROP> 20.92026 -406.19013 257.34150 1.96752 755.14018 DYNA INTERN> 89.27851 106.56918 0.00000 41.47914 29.31378 DYNA EXTERN> -176.60348 -481.29880 0.00000 -267.64746 0.00000 DYNA PRESS> 0.00000 -503.42679 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 -408.20869 252.78323 -660.99191 306.15236 DYNA PROP> 20.18156 -405.76547 259.17338 2.44321 202.98296 DYNA INTERN> 79.25960 105.71902 0.00000 38.23449 35.88603 DYNA EXTERN> -173.74360 -479.02095 0.00000 -267.32650 0.00000 DYNA PRESS> 0.00000 -135.32197 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 -408.35444 248.21299 -656.56744 300.61723 DYNA PROP> 20.22039 -405.57652 254.54775 2.77793 445.51547 DYNA INTERN> 74.13255 116.66530 0.00000 33.68987 32.16224 DYNA EXTERN> -175.28231 -472.72178 0.00000 -265.21330 0.00000 DYNA PRESS> 0.00000 -297.01031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.35444 248.21299 -656.56744 300.61723 DYNA PROP> 20.22039 -403.71835 254.54775 4.63609 445.51547 DYNA INTERN> 74.13255 116.66530 0.00000 33.68987 32.16224 DYNA EXTERN> -175.28231 -472.72178 0.00000 -265.21330 0.00000 DYNA PRESS> 0.00000 -297.01031 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 -408.30369 250.91108 -659.21478 303.88496 DYNA PROP> 20.52926 -405.69990 257.37094 2.60379 58.23593 DYNA INTERN> 74.16743 103.41798 0.00000 30.52791 38.79108 DYNA EXTERN> -165.38613 -474.48168 0.00000 -266.25137 0.00000 DYNA PRESS> 0.00000 -38.82395 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 -408.28700 250.73632 -659.02332 303.67330 DYNA PROP> 20.29265 -405.75116 257.54368 2.53584 557.90062 DYNA INTERN> 75.09302 111.34009 0.00000 36.40296 31.00067 DYNA EXTERN> -163.87563 -480.37101 0.00000 -268.61342 0.00000 DYNA PRESS> 0.00000 -371.93375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.93637 245.49571 -653.43207 297.32625 AVER PROP> 20.77592 -405.68732 252.24309 2.24905 244.24077 AVER INTERN> 79.89908 107.97266 0.00000 37.10439 35.23668 AVER EXTERN> -162.05130 -485.20901 0.00000 -266.38458 0.00000 AVER PRESS> 0.00000 -162.82718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1682.00000 0.37678 8.32511 8.58196 10.08276 FLUC PROP> 0.60464 0.10218 8.10295 0.39540 271.66554 FLUC INTERN> 6.20968 6.38815 0.00000 4.52290 3.86066 FLUC EXTERN> 7.37725 6.84957 0.00000 1.83898 0.00000 FLUC PRESS> 0.00000 181.11036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.75010707E-05 9.75010707E-05 E AT STEP 0 : -405.73612 -405.73612 CORR. COEFFICIENT : 0.27545004 0.27545004 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.28700 250.73632 -659.02332 303.67330 DYNA PROP> 20.29265 -406.50930 257.54368 1.77770 557.90062 DYNA INTERN> 75.09302 111.34009 0.00000 36.40296 31.00067 DYNA EXTERN> -163.87563 -480.37101 0.00000 -268.61342 0.00000 DYNA PRESS> 0.00000 -371.93375 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 -408.09868 252.27161 -660.37030 305.53273 DYNA PROP> 20.72572 -405.62557 259.33191 2.47311 175.00987 DYNA INTERN> 81.99523 105.51336 0.00000 33.75889 24.63959 DYNA EXTERN> -155.65856 -484.09973 0.00000 -266.51907 0.00000 DYNA PRESS> 0.00000 -116.67325 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 -408.07971 243.57233 -651.65204 294.99680 DYNA PROP> 21.29843 -405.75763 250.72895 2.32208 43.98885 DYNA INTERN> 76.06388 114.65923 0.00000 38.50165 37.26146 DYNA EXTERN> -162.18677 -488.34300 0.00000 -267.60849 0.00000 DYNA PRESS> 0.00000 -29.32590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.07971 243.57233 -651.65204 294.99680 DYNA PROP> 21.29843 -406.77094 250.72895 1.30877 43.98885 DYNA INTERN> 76.06388 114.65923 0.00000 38.50165 37.26146 DYNA EXTERN> -162.18677 -488.34300 0.00000 -267.60849 0.00000 DYNA PRESS> 0.00000 -29.32590 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 -407.85705 234.34336 -642.20041 283.81936 DYNA PROP> 21.98425 -405.76738 242.01400 2.08967 19.95304 DYNA INTERN> 87.73611 106.73008 0.00000 38.93278 28.90936 DYNA EXTERN> -164.93977 -473.27076 0.00000 -266.29822 0.00000 DYNA PRESS> 0.00000 -13.30203 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 -408.07075 246.47774 -654.54849 298.51562 DYNA PROP> 21.23144 -405.88785 254.03325 2.18290 329.77726 DYNA INTERN> 79.07474 102.27747 0.00000 37.69643 43.85327 DYNA EXTERN> -168.78261 -482.18300 0.00000 -266.48480 0.00000 DYNA PRESS> 0.00000 -219.85150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.07075 246.47774 -654.54849 298.51562 DYNA PROP> 21.23144 -406.40621 254.03325 1.66454 329.77726 DYNA INTERN> 79.07474 102.27747 0.00000 37.69643 43.85327 DYNA EXTERN> -168.78261 -482.18300 0.00000 -266.48480 0.00000 DYNA PRESS> 0.00000 -219.85150 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 -408.17625 239.67419 -647.85044 290.27566 DYNA PROP> 21.54381 -405.84139 247.06477 2.33486 436.23943 DYNA INTERN> 75.96143 109.45738 0.00000 38.04045 35.23481 DYNA EXTERN> -158.52993 -481.35432 0.00000 -266.66028 0.00000 DYNA PRESS> 0.00000 -290.82629 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 -408.15638 242.65558 -650.81196 293.88651 DYNA PROP> 21.61557 -405.90459 250.09338 2.25179 80.01591 DYNA INTERN> 79.67499 110.57219 0.00000 40.45408 29.93252 DYNA EXTERN> -163.88250 -478.87449 0.00000 -268.68875 0.00000 DYNA PRESS> 0.00000 -53.34394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.15638 242.65558 -650.81196 293.88651 DYNA PROP> 21.61557 -407.51998 250.09338 0.63640 80.01591 DYNA INTERN> 79.67499 110.57219 0.00000 40.45408 29.93252 DYNA EXTERN> -163.88250 -478.87449 0.00000 -268.68875 0.00000 DYNA PRESS> 0.00000 -53.34394 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 -408.87568 244.63416 -653.50984 296.28282 DYNA PROP> 20.71263 -406.02576 251.32925 2.84992 541.71605 DYNA INTERN> 77.42280 115.60682 0.00000 37.99508 34.99410 DYNA EXTERN> -150.98808 -498.60104 0.00000 -269.93952 0.00000 DYNA PRESS> 0.00000 -361.14403 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 -408.29695 246.41999 -654.71694 298.44568 DYNA PROP> 21.54333 -406.01489 253.80462 2.28205 416.93829 DYNA INTERN> 89.69711 109.08494 0.00000 29.61325 35.58277 DYNA EXTERN> -168.26204 -480.99806 0.00000 -269.43490 0.00000 DYNA PRESS> 0.00000 -277.95886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.29695 246.41999 -654.71694 298.44568 DYNA PROP> 21.54333 -405.54025 253.80462 2.75670 416.93829 DYNA INTERN> 89.69711 109.08494 0.00000 29.61325 35.58277 DYNA EXTERN> -168.26204 -480.99806 0.00000 -269.43490 0.00000 DYNA PRESS> 0.00000 -277.95886 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 -408.25552 250.02397 -658.27949 302.81055 DYNA PROP> 21.39813 -405.81340 257.32361 2.44212 327.90987 DYNA INTERN> 81.62257 103.90862 0.00000 32.10590 30.67510 DYNA EXTERN> -148.58884 -490.60255 0.00000 -267.40029 0.00000 DYNA PRESS> 0.00000 -218.60658 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 -408.31197 244.78025 -653.09222 296.45975 DYNA PROP> 21.82290 -405.83277 251.94254 2.47919 150.48771 DYNA INTERN> 82.13716 110.18287 0.00000 33.40244 31.90891 DYNA EXTERN> -162.91272 -476.85328 0.00000 -270.95761 0.00000 DYNA PRESS> 0.00000 -100.32514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.25828 244.44992 -652.70820 296.05968 AVER PROP> 21.33639 -405.84433 251.69419 2.41395 255.40319 AVER INTERN> 81.92659 108.01728 0.00000 35.56243 35.12495 AVER EXTERN> -161.13083 -484.08697 0.00000 -268.12164 0.00000 AVER PRESS> 0.00000 -170.26879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1684.00000 0.43743 8.46841 8.74732 10.25632 FLUC PROP> 0.69453 0.12084 8.20666 0.46198 261.33997 FLUC INTERN> 6.53297 7.03052 0.00000 3.56342 4.06527 FLUC EXTERN> 7.00248 6.61846 0.00000 2.11621 0.00000 FLUC PRESS> 0.00000 174.22665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.84433300E-04 -1.84433300E-04 E AT STEP 0 : -405.75203 -405.75203 CORR. COEFFICIENT : -0.44057497 -0.44057497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.31197 244.78025 -653.09222 296.45975 DYNA PROP> 21.82290 -408.51321 251.94254 -0.20124 150.48771 DYNA INTERN> 82.13716 110.18287 0.00000 33.40244 31.90891 DYNA EXTERN> -162.91272 -476.85328 0.00000 -270.95761 0.00000 DYNA PRESS> 0.00000 -100.32514 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 -407.29438 230.00730 -637.30168 278.56784 DYNA PROP> 22.45236 -405.79191 238.16199 1.50247 -36.03247 DYNA INTERN> 89.36327 105.52564 0.00000 37.94422 30.42910 DYNA EXTERN> -148.45091 -480.71254 0.00000 -271.40047 0.00000 DYNA PRESS> 0.00000 24.02164 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 -408.76162 254.32999 -663.09161 308.02569 DYNA PROP> 20.48260 -405.71047 261.18381 3.05115 139.06249 DYNA INTERN> 75.57930 103.73407 0.00000 36.79512 38.99363 DYNA EXTERN> -153.88774 -495.34273 0.00000 -268.96327 0.00000 DYNA PRESS> 0.00000 -92.70833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.76162 254.32999 -663.09161 308.02569 DYNA PROP> 20.48260 -404.28569 261.18381 4.47593 139.06249 DYNA INTERN> 75.57930 103.73407 0.00000 36.79512 38.99363 DYNA EXTERN> -153.88774 -495.34273 0.00000 -268.96327 0.00000 DYNA PRESS> 0.00000 -92.70833 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 -408.68748 247.03443 -655.72190 299.18984 DYNA PROP> 21.09918 -405.73315 253.92685 2.95433 316.53510 DYNA INTERN> 78.65836 115.14409 0.00000 33.88940 33.19630 DYNA EXTERN> -157.49416 -487.37602 0.00000 -271.73987 0.00000 DYNA PRESS> 0.00000 -211.02340 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 -408.40114 248.00947 -656.41061 300.37074 DYNA PROP> 20.86937 -405.72306 255.21572 2.67809 89.33597 DYNA INTERN> 82.67580 99.16600 0.00000 37.48021 31.76157 DYNA EXTERN> -158.24442 -479.63719 0.00000 -269.61257 0.00000 DYNA PRESS> 0.00000 -59.55731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.40114 248.00947 -656.41061 300.37074 DYNA PROP> 20.86937 -405.40494 255.21572 2.99620 89.33597 DYNA INTERN> 82.67580 99.16600 0.00000 37.48021 31.76157 DYNA EXTERN> -158.24442 -479.63719 0.00000 -269.61257 0.00000 DYNA PRESS> 0.00000 -59.55731 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 -408.25189 240.47947 -648.73137 291.25097 DYNA PROP> 21.81792 -405.67191 247.77860 2.57998 315.18820 DYNA INTERN> 88.36678 98.18146 0.00000 38.20568 34.76504 DYNA EXTERN> -158.14520 -487.27394 0.00000 -262.83118 0.00000 DYNA PRESS> 0.00000 -210.12547 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 -407.72332 238.71488 -646.43819 289.11381 DYNA PROP> 22.09064 -405.69209 246.48097 2.03122 164.58361 DYNA INTERN> 90.08401 119.59288 0.00000 31.44586 28.35550 DYNA EXTERN> -152.30125 -502.11658 0.00000 -261.49861 0.00000 DYNA PRESS> 0.00000 -109.72240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.72332 238.71488 -646.43819 289.11381 DYNA PROP> 22.09064 -406.22711 246.48097 1.49621 164.58361 DYNA INTERN> 90.08401 119.59288 0.00000 31.44586 28.35550 DYNA EXTERN> -152.30125 -502.11658 0.00000 -261.49861 0.00000 DYNA PRESS> 0.00000 -109.72240 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 -407.77173 236.44314 -644.21487 286.36245 DYNA PROP> 22.42144 -405.79085 244.19988 1.98089 112.35740 DYNA INTERN> 87.79408 112.74360 0.00000 34.76484 42.81365 DYNA EXTERN> -160.23330 -493.83081 0.00000 -268.26693 0.00000 DYNA PRESS> 0.00000 -74.90493 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 -408.22191 243.11972 -651.34163 294.44864 DYNA PROP> 21.75829 -405.82559 250.34411 2.39632 183.40934 DYNA INTERN> 84.62208 107.77641 0.00000 39.23023 30.02441 DYNA EXTERN> -159.35917 -483.55184 0.00000 -270.08375 0.00000 DYNA PRESS> 0.00000 -122.27289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.22191 243.11972 -651.34163 294.44864 DYNA PROP> 21.75829 -404.73150 250.34411 3.49041 183.40934 DYNA INTERN> 84.62208 107.77641 0.00000 39.23023 30.02441 DYNA EXTERN> -159.35917 -483.55184 0.00000 -270.08375 0.00000 DYNA PRESS> 0.00000 -122.27289 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 -407.81067 231.51894 -639.32961 280.39863 DYNA PROP> 21.76372 -405.75520 239.16192 2.05547 522.35422 DYNA INTERN> 86.13807 120.38255 0.00000 34.58116 36.22186 DYNA EXTERN> -173.18147 -473.20997 0.00000 -270.26181 0.00000 DYNA PRESS> 0.00000 -348.23615 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 -407.74150 240.78348 -648.52498 291.61915 DYNA PROP> 22.07981 -405.86896 248.69856 1.87254 96.32370 DYNA INTERN> 86.71323 108.22433 0.00000 26.80988 35.59802 DYNA EXTERN> -152.40231 -485.09442 0.00000 -268.37370 0.00000 DYNA PRESS> 0.00000 -64.21580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.17218 245.71786 -653.89004 297.59531 AVER PROP> 21.52289 -405.73157 253.03985 2.44061 241.27999 AVER INTERN> 83.85000 108.00480 0.00000 34.15767 33.24756 AVER EXTERN> -158.02235 -486.53270 0.00000 -268.59502 0.00000 AVER PRESS> 0.00000 -160.85333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1686.00000 0.38274 8.12467 8.37281 9.84000 FLUC PROP> 0.63247 0.07849 7.88587 0.41174 234.56097 FLUC INTERN> 6.19805 7.15191 0.00000 4.47830 3.48311 FLUC EXTERN> 6.46583 7.64351 0.00000 3.41058 0.00000 FLUC PRESS> 0.00000 156.37398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.37437211E-05 5.37437211E-05 E AT STEP 0 : -405.75847 -405.75847 CORR. COEFFICIENT : 0.19765272 0.19765272 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.74150 240.78348 -648.52498 291.61915 DYNA PROP> 22.07981 -406.54149 248.69856 1.20001 96.32370 DYNA INTERN> 86.71323 108.22433 0.00000 26.80988 35.59802 DYNA EXTERN> -152.40231 -485.09442 0.00000 -268.37370 0.00000 DYNA PRESS> 0.00000 -64.21580 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 -408.04733 233.68681 -641.73414 283.02419 DYNA PROP> 21.67605 -405.89763 241.32952 2.14970 419.47163 DYNA INTERN> 82.50691 110.67098 0.00000 33.66124 42.37755 DYNA EXTERN> -161.63636 -476.99950 0.00000 -272.31497 0.00000 DYNA PRESS> 0.00000 -279.64775 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 -408.44251 241.33510 -649.77761 292.28724 DYNA PROP> 20.95099 -405.86892 248.38825 2.57358 50.21207 DYNA INTERN> 82.38465 113.55158 0.00000 28.78475 29.73768 DYNA EXTERN> -147.88312 -483.51970 0.00000 -272.83346 0.00000 DYNA PRESS> 0.00000 -33.47471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.44251 241.33510 -649.77761 292.28724 DYNA PROP> 20.95099 -405.73888 248.38825 2.70362 50.21207 DYNA INTERN> 82.38465 113.55158 0.00000 28.78475 29.73768 DYNA EXTERN> -147.88312 -483.51970 0.00000 -272.83346 0.00000 DYNA PRESS> 0.00000 -33.47471 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 -407.58396 220.50770 -628.09166 267.06262 DYNA PROP> 22.42287 -405.95664 228.38581 1.62732 -83.61027 DYNA INTERN> 85.46522 115.44048 0.00000 37.89089 34.85401 DYNA EXTERN> -153.31569 -472.49577 0.00000 -275.93080 0.00000 DYNA PRESS> 0.00000 55.74018 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 -408.04671 231.14771 -639.19442 279.94902 DYNA PROP> 21.48720 -405.75978 238.47843 2.28693 409.71724 DYNA INTERN> 93.94288 119.42698 0.00000 32.75761 32.62380 DYNA EXTERN> -169.71577 -480.31002 0.00000 -267.91991 0.00000 DYNA PRESS> 0.00000 -273.14483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04671 231.14771 -639.19442 279.94902 DYNA PROP> 21.48720 -406.37058 238.47843 1.67613 409.71724 DYNA INTERN> 93.94288 119.42698 0.00000 32.75761 32.62380 DYNA EXTERN> -169.71577 -480.31002 0.00000 -267.91991 0.00000 DYNA PRESS> 0.00000 -273.14483 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 -407.56829 240.07711 -647.64540 290.76365 DYNA PROP> 22.34897 -405.74125 247.93279 1.82704 104.63279 DYNA INTERN> 86.55545 114.34205 0.00000 27.79439 33.60329 DYNA EXTERN> -158.36692 -480.96968 0.00000 -270.60399 0.00000 DYNA PRESS> 0.00000 -69.75520 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 -408.48752 246.22899 -654.71651 298.21436 DYNA PROP> 20.80346 -405.69394 253.11318 2.79358 79.09807 DYNA INTERN> 73.94093 108.64654 0.00000 37.98456 33.94625 DYNA EXTERN> -161.93364 -475.34334 0.00000 -271.95781 0.00000 DYNA PRESS> 0.00000 -52.73205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.48752 246.22899 -654.71651 298.21436 DYNA PROP> 20.80346 -404.26076 253.11318 4.22676 79.09807 DYNA INTERN> 73.94093 108.64654 0.00000 37.98456 33.94625 DYNA EXTERN> -161.93364 -475.34334 0.00000 -271.95781 0.00000 DYNA PRESS> 0.00000 -52.73205 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 -408.25265 227.40185 -635.65450 275.41232 DYNA PROP> 20.72400 -405.65774 234.39231 2.59491 203.20859 DYNA INTERN> 84.37492 114.97078 0.00000 30.41737 39.69382 DYNA EXTERN> -151.99527 -482.38189 0.00000 -270.73423 0.00000 DYNA PRESS> 0.00000 -135.47239 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 -408.12886 256.42714 -664.55600 310.56560 DYNA PROP> 20.69061 -405.78723 263.55149 2.34163 -298.90036 DYNA INTERN> 81.52185 94.91730 0.00000 34.00977 32.79250 DYNA EXTERN> -156.78551 -482.40164 0.00000 -268.61027 0.00000 DYNA PRESS> 0.00000 199.26690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.12886 256.42714 -664.55600 310.56560 DYNA PROP> 20.69061 -406.66222 263.55149 1.46664 -298.90036 DYNA INTERN> 81.52185 94.91730 0.00000 34.00977 32.79250 DYNA EXTERN> -156.78551 -482.40164 0.00000 -268.61027 0.00000 DYNA PRESS> 0.00000 199.26690 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 -407.45833 227.23963 -634.69797 275.21585 DYNA PROP> 21.97004 -405.83499 235.02572 1.62335 218.36220 DYNA INTERN> 84.99639 111.76582 0.00000 35.76274 39.33477 DYNA EXTERN> -157.25017 -481.00152 0.00000 -268.30599 0.00000 DYNA PRESS> 0.00000 -145.57480 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 -408.49278 243.16976 -651.66253 294.50924 DYNA PROP> 20.61901 -405.81768 249.81416 2.67509 255.47289 DYNA INTERN> 75.39519 104.31648 0.00000 44.41497 37.06214 DYNA EXTERN> -149.62938 -490.72183 0.00000 -272.50010 0.00000 DYNA PRESS> 0.00000 -170.31526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.22124 243.06973 -651.29097 294.38809 AVER PROP> 21.24376 -405.82364 250.25864 2.39760 244.51134 AVER INTERN> 81.80409 107.52100 0.00000 34.23351 35.20128 AVER EXTERN> -157.11986 -481.22841 0.00000 -271.70258 0.00000 AVER PRESS> 0.00000 -163.00756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1688.00000 0.41541 8.64430 8.91223 10.46933 FLUC PROP> 0.65977 0.08389 8.38613 0.44635 237.17761 FLUC INTERN> 6.11457 7.19884 0.00000 4.08450 3.88006 FLUC EXTERN> 5.69367 6.05123 0.00000 2.39533 0.00000 FLUC PRESS> 0.00000 158.11841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.15940290E-04 1.15940290E-04 E AT STEP 0 : -405.88167 -405.88167 CORR. COEFFICIENT : 0.39894022 0.39894022 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.49278 243.16976 -651.66253 294.50924 DYNA PROP> 20.61901 -405.83677 249.81416 2.65601 255.47289 DYNA INTERN> 75.39519 104.31648 0.00000 44.41497 37.06214 DYNA EXTERN> -149.62938 -490.72183 0.00000 -272.50010 0.00000 DYNA PRESS> 0.00000 -170.31526 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 -408.18444 246.92889 -655.11333 299.06203 DYNA PROP> 21.45403 -405.80636 254.03346 2.37807 50.40474 DYNA INTERN> 75.09985 104.01197 0.00000 39.38473 37.70258 DYNA EXTERN> -160.97935 -479.67163 0.00000 -270.66149 0.00000 DYNA PRESS> 0.00000 -33.60316 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 -408.04159 237.76496 -645.80655 287.96335 DYNA PROP> 21.12191 -405.88388 244.95799 2.15771 13.52972 DYNA INTERN> 82.03678 105.49078 0.00000 34.66120 34.75111 DYNA EXTERN> -154.48852 -477.44620 0.00000 -270.81169 0.00000 DYNA PRESS> 0.00000 -9.01981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04159 237.76496 -645.80655 287.96335 DYNA PROP> 21.12191 -407.36018 244.95799 0.68141 13.52972 DYNA INTERN> 82.03678 105.49078 0.00000 34.66120 34.75111 DYNA EXTERN> -154.48852 -477.44620 0.00000 -270.81169 0.00000 DYNA PRESS> 0.00000 -9.01981 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 -407.99243 248.69041 -656.68284 301.19544 DYNA PROP> 20.94090 -405.83746 255.96273 2.15497 451.85208 DYNA INTERN> 81.20554 109.89784 0.00000 24.58606 32.44907 DYNA EXTERN> -154.24614 -479.22439 0.00000 -271.35082 0.00000 DYNA PRESS> 0.00000 -301.23472 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 -408.21157 247.81379 -656.02536 300.13375 DYNA PROP> 20.85467 -405.95665 255.04742 2.25491 867.00704 DYNA INTERN> 78.72402 103.98333 0.00000 34.41951 35.59634 DYNA EXTERN> -151.07394 -482.51970 0.00000 -275.15491 0.00000 DYNA PRESS> 0.00000 -578.00469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.21157 247.81379 -656.02536 300.13375 DYNA PROP> 20.85467 -405.91988 255.04742 2.29169 867.00704 DYNA INTERN> 78.72402 103.98333 0.00000 34.41951 35.59634 DYNA EXTERN> -151.07394 -482.51970 0.00000 -275.15491 0.00000 DYNA PRESS> 0.00000 -578.00469 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 -408.16456 246.48488 -654.64944 298.52427 DYNA PROP> 20.78603 -405.69814 253.17287 2.46642 713.46769 DYNA INTERN> 78.57698 101.92269 0.00000 33.58793 38.41023 DYNA EXTERN> -155.72687 -480.93735 0.00000 -270.48306 0.00000 DYNA PRESS> 0.00000 -475.64513 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 -408.17911 245.20404 -653.38316 296.97301 DYNA PROP> 19.93112 -405.62194 251.72199 2.55717 140.61818 DYNA INTERN> 79.30242 105.99296 0.00000 34.84114 34.52426 DYNA EXTERN> -161.72342 -478.18126 0.00000 -268.13924 0.00000 DYNA PRESS> 0.00000 -93.74545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.17911 245.20404 -653.38316 296.97301 DYNA PROP> 19.93112 -405.23075 251.72199 2.94836 140.61818 DYNA INTERN> 79.30242 105.99296 0.00000 34.84114 34.52426 DYNA EXTERN> -161.72342 -478.18126 0.00000 -268.13924 0.00000 DYNA PRESS> 0.00000 -93.74545 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 -408.05598 247.60375 -655.65973 299.87936 DYNA PROP> 20.89252 -405.63336 254.10827 2.42262 106.56275 DYNA INTERN> 85.83705 91.97510 0.00000 28.88504 37.05570 DYNA EXTERN> -146.42627 -484.46877 0.00000 -268.51756 0.00000 DYNA PRESS> 0.00000 -71.04183 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 -408.14142 264.52179 -672.66321 320.36924 DYNA PROP> 19.84111 -405.55032 271.00502 2.59111 123.40826 DYNA INTERN> 74.98687 96.36599 0.00000 34.51247 32.22252 DYNA EXTERN> -160.41815 -483.59538 0.00000 -266.73753 0.00000 DYNA PRESS> 0.00000 -82.27217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.14142 264.52179 -672.66321 320.36924 DYNA PROP> 19.84111 -405.79655 271.00502 2.34487 123.40826 DYNA INTERN> 74.98687 96.36599 0.00000 34.51247 32.22252 DYNA EXTERN> -160.41815 -483.59538 0.00000 -266.73753 0.00000 DYNA PRESS> 0.00000 -82.27217 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 -408.35063 258.18621 -666.53684 312.69605 DYNA PROP> 20.18022 -405.62959 264.69287 2.72104 -232.08162 DYNA INTERN> 64.12186 115.37397 0.00000 36.86014 34.81865 DYNA EXTERN> -171.06134 -477.26607 0.00000 -269.38406 0.00000 DYNA PRESS> 0.00000 154.72108 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 -408.26448 236.34516 -644.60964 286.24379 DYNA PROP> 19.98229 -405.59464 242.81375 2.66984 143.54792 DYNA INTERN> 74.49455 108.18927 0.00000 49.47758 36.53578 DYNA EXTERN> -153.73584 -489.68043 0.00000 -269.89055 0.00000 DYNA PRESS> 0.00000 -95.69861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.03343 243.94240 -651.97583 295.44500 AVER PROP> 20.77088 -405.74401 250.81010 2.28942 262.45400 AVER INTERN> 78.93618 107.85941 0.00000 35.77815 35.86675 AVER EXTERN> -159.19269 -480.77196 0.00000 -270.45166 0.00000 AVER PRESS> 0.00000 -174.96933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1690.00000 0.36124 8.45354 8.64317 10.23830 FLUC PROP> 0.61560 0.10289 8.22019 0.36594 291.06417 FLUC INTERN> 5.97204 6.85533 0.00000 4.89221 3.80092 FLUC EXTERN> 6.68791 7.29434 0.00000 2.64559 0.00000 FLUC PRESS> 0.00000 194.04278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.69346209E-04 2.69346209E-04 E AT STEP 0 : -405.87882 -405.87882 CORR. COEFFICIENT : 0.75566717 0.75566717 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.26448 236.34516 -644.60964 286.24379 DYNA PROP> 19.98229 -405.05871 242.81375 3.20577 143.54792 DYNA INTERN> 74.49455 108.18927 0.00000 49.47758 36.53578 DYNA EXTERN> -153.73584 -489.68043 0.00000 -269.89055 0.00000 DYNA PRESS> 0.00000 -95.69861 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 -408.87516 265.97796 -674.85312 322.13285 DYNA PROP> 19.37854 -405.58639 272.07805 3.28877 207.09409 DYNA INTERN> 65.21675 106.20002 0.00000 39.05203 32.43748 DYNA EXTERN> -162.53818 -486.85503 0.00000 -268.36620 0.00000 DYNA PRESS> 0.00000 -138.06273 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 -407.56446 240.32955 -647.89401 291.06938 DYNA PROP> 21.59487 -405.72136 247.65389 1.84310 636.81854 DYNA INTERN> 85.36488 115.19376 0.00000 31.45329 33.19011 DYNA EXTERN> -161.55693 -484.12754 0.00000 -267.41158 0.00000 DYNA PRESS> 0.00000 -424.54570 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> 845200 1690.40000 -407.56446 240.32955 -647.89401 291.06938 DYNA PROP> 21.59487 -404.64294 247.65389 2.92153 636.81854 DYNA INTERN> 85.36488 115.19376 0.00000 31.45329 33.19011 DYNA EXTERN> -161.55693 -484.12754 0.00000 -267.41158 0.00000 DYNA PRESS> 0.00000 -424.54570 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 -408.17419 240.57985 -648.75404 291.37254 DYNA PROP> 21.18323 -405.82039 247.62103 2.35380 410.09027 DYNA INTERN> 84.74807 108.97323 0.00000 31.68377 37.99096 DYNA EXTERN> -165.61781 -473.59421 0.00000 -272.93805 0.00000 DYNA PRESS> 0.00000 -273.39351 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 -408.20977 244.86396 -653.07373 296.56113 DYNA PROP> 20.90967 -405.82243 252.16852 2.38734 524.00101 DYNA INTERN> 84.59802 121.14932 0.00000 30.95886 28.40800 DYNA EXTERN> -158.93088 -482.39075 0.00000 -276.86631 0.00000 DYNA PRESS> 0.00000 -349.33401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.20977 244.86396 -653.07373 296.56113 DYNA PROP> 20.90967 -406.88466 252.16852 1.32511 524.00101 DYNA INTERN> 84.59802 121.14932 0.00000 30.95886 28.40800 DYNA EXTERN> -158.93088 -482.39075 0.00000 -276.86631 0.00000 DYNA PRESS> 0.00000 -349.33401 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 -408.14483 232.72749 -640.87232 281.86233 DYNA PROP> 21.47447 -405.86292 239.95518 2.28191 -64.80267 DYNA INTERN> 80.69330 114.75184 0.00000 34.75972 34.79612 DYNA EXTERN> -154.72835 -474.55409 0.00000 -276.59085 0.00000 DYNA PRESS> 0.00000 43.20178 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 -407.68242 233.89981 -641.58223 283.28216 DYNA PROP> 21.94514 -405.78242 241.48418 1.90000 334.67375 DYNA INTERN> 91.95904 114.82750 0.00000 26.99316 34.18504 DYNA EXTERN> -147.17175 -483.64279 0.00000 -278.73243 0.00000 DYNA PRESS> 0.00000 -223.11583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68242 233.89981 -641.58223 283.28216 DYNA PROP> 21.94514 -403.03272 241.48418 4.64971 334.67375 DYNA INTERN> 91.95904 114.82750 0.00000 26.99316 34.18504 DYNA EXTERN> -147.17175 -483.64279 0.00000 -278.73243 0.00000 DYNA PRESS> 0.00000 -223.11583 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 -407.92160 242.45345 -650.37504 293.64170 DYNA PROP> 21.39633 -406.08606 250.11506 1.83553 148.16561 DYNA INTERN> 72.86261 111.15158 0.00000 37.21534 37.75404 DYNA EXTERN> -153.35066 -477.21650 0.00000 -278.79145 0.00000 DYNA PRESS> 0.00000 -98.77707 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 -407.90438 236.04465 -643.94903 285.87984 DYNA PROP> 21.74609 -405.83309 243.45960 2.07129 335.52491 DYNA INTERN> 91.51673 111.62799 0.00000 27.23261 34.89155 DYNA EXTERN> -162.66585 -473.80621 0.00000 -272.74584 0.00000 DYNA PRESS> 0.00000 -223.68327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.90438 236.04465 -643.94903 285.87984 DYNA PROP> 21.74609 -406.28177 243.45960 1.62261 335.52491 DYNA INTERN> 91.51673 111.62799 0.00000 27.23261 34.89155 DYNA EXTERN> -162.66585 -473.80621 0.00000 -272.74584 0.00000 DYNA PRESS> 0.00000 -223.68327 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 -408.64166 245.51272 -654.15438 297.34686 DYNA PROP> 20.67664 -405.86851 252.32020 2.77315 200.11155 DYNA INTERN> 75.11711 107.16519 0.00000 36.24138 32.71362 DYNA EXTERN> -153.24042 -474.23818 0.00000 -277.91309 0.00000 DYNA PRESS> 0.00000 -133.40770 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 -408.73385 253.49242 -662.22627 307.01129 DYNA PROP> 20.23061 -405.71401 260.03245 3.01984 437.33474 DYNA INTERN> 72.54539 99.76109 0.00000 40.27758 32.24338 DYNA EXTERN> -151.26370 -479.33439 0.00000 -276.45561 0.00000 DYNA PRESS> 0.00000 -291.55649 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 1692.00000 -408.15822 243.93723 -652.09545 295.43874 AVER PROP> 21.19557 -405.78455 251.05692 2.37367 266.56311 AVER INTERN> 81.28067 109.63147 0.00000 33.48187 33.90946 AVER EXTERN> -157.96294 -478.16148 0.00000 -274.27450 0.00000 AVER PRESS> 0.00000 -177.70874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1692.00000 0.44319 9.44475 9.68643 11.43878 FLUC PROP> 0.70224 0.12460 9.18153 0.45888 240.92457 FLUC INTERN> 6.67827 6.35438 0.00000 4.63839 3.85663 FLUC EXTERN> 6.90878 8.10356 0.00000 4.36287 0.00000 FLUC PRESS> 0.00000 160.61638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.07531285E-04 -3.07531285E-04 E AT STEP 0 : -405.63063 -405.63063 CORR. COEFFICIENT : -0.71251872 -0.71251872 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.73385 253.49242 -662.22627 307.01129 DYNA PROP> 20.23061 -404.56919 260.03245 4.16466 437.33474 DYNA INTERN> 72.54539 99.76109 0.00000 40.27758 32.24338 DYNA EXTERN> -151.26370 -479.33439 0.00000 -276.45561 0.00000 DYNA PRESS> 0.00000 -291.55649 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 -408.26846 247.08899 -655.35745 299.25593 DYNA PROP> 21.15894 -405.85431 254.33152 2.41415 296.61121 DYNA INTERN> 78.64069 105.85433 0.00000 29.42988 35.48067 DYNA EXTERN> -154.91235 -472.37688 0.00000 -277.47378 0.00000 DYNA PRESS> 0.00000 -197.74081 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 -408.82484 248.04151 -656.86635 300.40955 DYNA PROP> 20.60241 -405.77547 254.78252 3.04936 300.66708 DYNA INTERN> 80.09475 95.72867 0.00000 41.85375 37.78458 DYNA EXTERN> -162.03658 -474.07384 0.00000 -276.21769 0.00000 DYNA PRESS> 0.00000 -200.44472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.82484 248.04151 -656.86635 300.40955 DYNA PROP> 20.60241 -406.21121 254.78252 2.61363 300.66708 DYNA INTERN> 80.09475 95.72867 0.00000 41.85375 37.78458 DYNA EXTERN> -162.03658 -474.07384 0.00000 -276.21769 0.00000 DYNA PRESS> 0.00000 -200.44472 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 -407.53287 235.58104 -643.11392 285.31835 DYNA PROP> 22.06935 -405.87651 243.38648 1.65637 64.80663 DYNA INTERN> 85.89081 101.24127 0.00000 38.74062 34.40706 DYNA EXTERN> -152.37524 -478.67391 0.00000 -272.34453 0.00000 DYNA PRESS> 0.00000 -43.20442 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 -408.57733 259.34672 -667.92404 314.10158 DYNA PROP> 20.44126 -405.67956 265.92913 2.89776 297.26382 DYNA INTERN> 80.79821 94.93658 0.00000 34.90041 37.30425 DYNA EXTERN> -159.44952 -485.05376 0.00000 -271.36021 0.00000 DYNA PRESS> 0.00000 -198.17588 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> 846400 1692.80000 -408.57733 259.34672 -667.92404 314.10158 DYNA PROP> 20.44126 -408.17913 265.92913 0.39820 297.26382 DYNA INTERN> 80.79821 94.93658 0.00000 34.90041 37.30425 DYNA EXTERN> -159.44952 -485.05376 0.00000 -271.36021 0.00000 DYNA PRESS> 0.00000 -198.17588 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 -407.61417 236.81546 -644.42963 286.81339 DYNA PROP> 21.34264 -405.78721 244.12975 1.82696 289.08684 DYNA INTERN> 82.48865 114.90920 0.00000 30.00184 33.43237 DYNA EXTERN> -155.74068 -476.66639 0.00000 -272.85462 0.00000 DYNA PRESS> 0.00000 -192.72456 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 -408.23822 233.12149 -641.35971 282.33952 DYNA PROP> 21.01963 -405.70245 239.92021 2.53577 196.96426 DYNA INTERN> 92.34487 108.33555 0.00000 33.49299 27.59173 DYNA EXTERN> -149.44625 -480.46910 0.00000 -273.20951 0.00000 DYNA PRESS> 0.00000 -131.30951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.23822 233.12149 -641.35971 282.33952 DYNA PROP> 21.01963 -405.25027 239.92021 2.98794 196.96426 DYNA INTERN> 92.34487 108.33555 0.00000 33.49299 27.59173 DYNA EXTERN> -149.44625 -480.46910 0.00000 -273.20951 0.00000 DYNA PRESS> 0.00000 -131.30951 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 -408.50016 252.76957 -661.26973 306.13582 DYNA PROP> 20.36161 -405.65882 259.34735 2.84135 160.50201 DYNA INTERN> 75.94229 104.41728 0.00000 36.55815 32.97302 DYNA EXTERN> -148.99065 -491.10358 0.00000 -271.06624 0.00000 DYNA PRESS> 0.00000 -107.00134 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 -408.51580 248.31366 -656.82946 300.73915 DYNA PROP> 20.17682 -405.58735 254.69657 2.92845 -416.96912 DYNA INTERN> 74.08368 109.29789 0.00000 43.16608 31.00273 DYNA EXTERN> -156.42085 -487.14896 0.00000 -270.81002 0.00000 DYNA PRESS> 0.00000 277.97941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.51580 248.31366 -656.82946 300.73915 DYNA PROP> 20.17682 -402.45951 254.69657 6.05629 -416.96912 DYNA INTERN> 74.08368 109.29789 0.00000 43.16608 31.00273 DYNA EXTERN> -156.42085 -487.14896 0.00000 -270.81002 0.00000 DYNA PRESS> 0.00000 277.97941 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 -408.43037 248.13309 -656.56346 300.52046 DYNA PROP> 20.84811 -405.69387 254.88127 2.73650 -167.39691 DYNA INTERN> 80.18246 107.64589 0.00000 31.75634 36.96811 DYNA EXTERN> -164.39704 -478.09076 0.00000 -270.62847 0.00000 DYNA PRESS> 0.00000 111.59794 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 -408.24209 255.64366 -663.88574 309.61670 DYNA PROP> 20.68378 -405.80581 262.46618 2.43627 268.16976 DYNA INTERN> 80.57189 100.05182 0.00000 36.57328 28.96149 DYNA EXTERN> -160.94601 -472.89298 0.00000 -276.20523 0.00000 DYNA PRESS> 0.00000 -178.77984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.10869 243.51464 -651.62333 294.92693 AVER PROP> 21.09553 -405.75699 250.57228 2.35169 242.18479 AVER INTERN> 80.58942 107.59078 0.00000 35.40255 34.68557 AVER EXTERN> -156.34106 -479.89495 0.00000 -273.65563 0.00000 AVER PRESS> 0.00000 -161.45653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1694.00000 0.41578 8.12250 8.38560 9.83737 FLUC PROP> 0.67869 0.09081 7.87407 0.44298 246.34568 FLUC INTERN> 6.60693 6.99807 0.00000 3.83806 4.09342 FLUC EXTERN> 6.45008 6.54897 0.00000 2.33564 0.00000 FLUC PRESS> 0.00000 164.23045 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.42850529E-05 9.42850529E-05 E AT STEP 0 : -405.80418 -405.80418 CORR. COEFFICIENT : 0.29972127 0.29972127 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.24209 255.64366 -663.88574 309.61670 DYNA PROP> 20.68378 -405.76630 262.46618 2.47579 268.16976 DYNA INTERN> 80.57189 100.05182 0.00000 36.57328 28.96149 DYNA EXTERN> -160.94601 -472.89298 0.00000 -276.20523 0.00000 DYNA PRESS> 0.00000 -178.77984 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 -408.07992 254.10132 -662.18124 307.74873 DYNA PROP> 21.12955 -405.75806 261.13943 2.32187 437.10078 DYNA INTERN> 80.71081 103.09478 0.00000 33.29018 33.98855 DYNA EXTERN> -168.06690 -469.68994 0.00000 -275.50872 0.00000 DYNA PRESS> 0.00000 -291.40052 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 -408.04559 236.55066 -644.59624 286.49267 DYNA PROP> 21.26163 -405.87532 243.88039 2.17027 622.91172 DYNA INTERN> 78.06357 104.89302 0.00000 38.76930 47.61169 DYNA EXTERN> -161.52718 -478.54466 0.00000 -273.86198 0.00000 DYNA PRESS> 0.00000 -415.27448 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> 847200 1694.40000 -408.04559 236.55066 -644.59624 286.49267 DYNA PROP> 21.26163 -405.82370 243.88039 2.22189 622.91172 DYNA INTERN> 78.06357 104.89302 0.00000 38.76930 47.61169 DYNA EXTERN> -161.52718 -478.54466 0.00000 -273.86198 0.00000 DYNA PRESS> 0.00000 -415.27448 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 -407.38999 228.47489 -635.86489 276.71190 DYNA PROP> 22.31272 -405.76443 236.36056 1.62556 339.52156 DYNA INTERN> 92.62317 121.70265 0.00000 33.01893 30.72316 DYNA EXTERN> -164.93402 -479.01006 0.00000 -269.98873 0.00000 DYNA PRESS> 0.00000 -226.34771 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 -408.01597 243.44014 -651.45612 294.83671 DYNA PROP> 20.99845 -405.72331 250.54787 2.29266 39.78776 DYNA INTERN> 75.78922 111.75582 0.00000 34.57004 36.14728 DYNA EXTERN> -160.50529 -481.98558 0.00000 -267.22760 0.00000 DYNA PRESS> 0.00000 -26.52518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.01597 243.44014 -651.45612 294.83671 DYNA PROP> 20.99845 -405.60324 250.54787 2.41273 39.78776 DYNA INTERN> 75.78922 111.75582 0.00000 34.57004 36.14728 DYNA EXTERN> -160.50529 -481.98558 0.00000 -267.22760 0.00000 DYNA PRESS> 0.00000 -26.52518 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 -407.84927 245.23783 -653.08710 297.01393 DYNA PROP> 21.84611 -405.64039 252.61706 2.20888 80.46947 DYNA INTERN> 81.84561 109.38222 0.00000 36.76059 38.98642 DYNA EXTERN> -161.80392 -487.49733 0.00000 -270.76069 0.00000 DYNA PRESS> 0.00000 -53.64632 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 -407.53658 238.60373 -646.14031 288.97921 DYNA PROP> 21.95492 -405.64935 246.24432 1.88723 295.90217 DYNA INTERN> 85.14380 117.28069 0.00000 32.41147 34.19324 DYNA EXTERN> -154.01347 -491.18029 0.00000 -269.97576 0.00000 DYNA PRESS> 0.00000 -197.26812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.53658 238.60373 -646.14031 288.97921 DYNA PROP> 21.95492 -405.66046 246.24432 1.87611 295.90217 DYNA INTERN> 85.14380 117.28069 0.00000 32.41147 34.19324 DYNA EXTERN> -154.01347 -491.18029 0.00000 -269.97576 0.00000 DYNA PRESS> 0.00000 -197.26812 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 -408.38082 256.08652 -664.46735 310.15307 DYNA PROP> 21.09509 -405.65040 262.88652 2.73042 530.48097 DYNA INTERN> 84.24600 100.03724 0.00000 33.25453 35.36177 DYNA EXTERN> -157.11081 -490.34151 0.00000 -269.91457 0.00000 DYNA PRESS> 0.00000 -353.65398 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 -408.25339 251.94984 -660.20323 305.14303 DYNA PROP> 20.92846 -405.56383 258.85259 2.68956 13.45558 DYNA INTERN> 78.85487 107.24123 0.00000 38.55148 33.94116 DYNA EXTERN> -156.92495 -495.99550 0.00000 -265.87152 0.00000 DYNA PRESS> 0.00000 -8.97039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.25339 251.94984 -660.20323 305.14303 DYNA PROP> 20.92846 -404.53611 258.85259 3.71728 13.45558 DYNA INTERN> 78.85487 107.24123 0.00000 38.55148 33.94116 DYNA EXTERN> -156.92495 -495.99550 0.00000 -265.87152 0.00000 DYNA PRESS> 0.00000 -8.97039 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 -408.00289 229.77973 -637.78262 278.29222 DYNA PROP> 21.16143 -405.70697 237.12014 2.29592 459.09576 DYNA INTERN> 80.57274 131.64244 0.00000 35.58366 38.17226 DYNA EXTERN> -165.63787 -484.33829 0.00000 -273.77756 0.00000 DYNA PRESS> 0.00000 -306.06384 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 -407.94756 237.84129 -645.78885 288.05579 DYNA PROP> 21.71949 -405.76810 245.16302 2.17946 384.05469 DYNA INTERN> 82.67704 111.81420 0.00000 36.08138 40.47030 DYNA EXTERN> -153.07566 -493.28206 0.00000 -270.47405 0.00000 DYNA PRESS> 0.00000 -256.03646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.05169 244.16341 -652.21511 295.71268 AVER PROP> 21.36196 -405.67675 251.28777 2.37495 241.10824 AVER INTERN> 81.56172 109.66454 0.00000 35.48322 34.94828 AVER EXTERN> -159.30686 -483.97393 0.00000 -270.59208 0.00000 AVER PRESS> 0.00000 -160.73883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1696.00000 0.38183 8.58224 8.83280 10.39418 FLUC PROP> 0.62490 0.09300 8.34075 0.40883 282.72347 FLUC INTERN> 5.90190 7.53585 0.00000 3.41635 3.90083 FLUC EXTERN> 7.12594 7.16059 0.00000 2.51785 0.00000 FLUC PRESS> 0.00000 188.48231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79822098E-04 1.79822098E-04 E AT STEP 0 : -405.76675 -405.76675 CORR. COEFFICIENT : 0.55815450 0.55815450 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94756 237.84129 -645.78885 288.05579 DYNA PROP> 21.71949 -404.02595 245.16302 3.92161 384.05469 DYNA INTERN> 82.67704 111.81420 0.00000 36.08138 40.47030 DYNA EXTERN> -153.07566 -493.28206 0.00000 -270.47405 0.00000 DYNA PRESS> 0.00000 -256.03646 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 -407.75306 234.23313 -641.98619 283.68586 DYNA PROP> 22.23200 -405.86748 241.60695 1.88558 377.73031 DYNA INTERN> 91.44765 98.26429 0.00000 35.17824 39.92734 DYNA EXTERN> -151.11852 -482.13676 0.00000 -273.54844 0.00000 DYNA PRESS> 0.00000 -251.82021 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 -407.65478 249.84531 -657.50010 302.59418 DYNA PROP> 21.20526 -405.64396 257.13920 2.01083 127.63841 DYNA INTERN> 78.87241 104.20174 0.00000 39.97670 32.46834 DYNA EXTERN> -158.93756 -484.34964 0.00000 -269.73208 0.00000 DYNA PRESS> 0.00000 -85.09228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.65478 249.84531 -657.50010 302.59418 DYNA PROP> 21.20526 -404.77256 257.13920 2.88222 127.63841 DYNA INTERN> 78.87241 104.20174 0.00000 39.97670 32.46834 DYNA EXTERN> -158.93756 -484.34964 0.00000 -269.73208 0.00000 DYNA PRESS> 0.00000 -85.09228 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 -407.99971 250.66530 -658.66501 303.58729 DYNA PROP> 20.66358 -405.62599 257.57796 2.37371 794.98715 DYNA INTERN> 80.34321 109.36839 0.00000 34.58654 37.13191 DYNA EXTERN> -170.19103 -472.81911 0.00000 -277.08491 0.00000 DYNA PRESS> 0.00000 -529.99143 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 -407.91857 234.84521 -642.76378 284.42716 DYNA PROP> 21.44912 -405.58729 241.88781 2.33128 351.89096 DYNA INTERN> 90.21444 104.75631 0.00000 36.84070 34.05884 DYNA EXTERN> -159.29229 -476.23476 0.00000 -273.10701 0.00000 DYNA PRESS> 0.00000 -234.59397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.91857 234.84521 -642.76378 284.42716 DYNA PROP> 21.44912 -404.24141 241.88781 3.67716 351.89096 DYNA INTERN> 90.21444 104.75631 0.00000 36.84070 34.05884 DYNA EXTERN> -159.29229 -476.23476 0.00000 -273.10701 0.00000 DYNA PRESS> 0.00000 -234.59397 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 -407.84469 242.79659 -650.64129 294.05729 DYNA PROP> 21.55537 -405.64308 249.93514 2.20162 492.35199 DYNA INTERN> 84.83922 109.93353 0.00000 32.21106 34.86483 DYNA EXTERN> -158.31776 -479.48341 0.00000 -274.68875 0.00000 DYNA PRESS> 0.00000 -328.23466 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 -409.06878 267.91558 -676.98435 324.47955 DYNA PROP> 19.77344 -405.44495 273.75361 3.62382 -416.68978 DYNA INTERN> 70.15958 88.96505 0.00000 27.61341 32.13025 DYNA EXTERN> -143.34757 -484.31780 0.00000 -268.18728 0.00000 DYNA PRESS> 0.00000 277.79318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.06878 267.91558 -676.98435 324.47955 DYNA PROP> 19.77344 -409.11271 273.75361 -0.04393 -416.68978 DYNA INTERN> 70.15958 88.96505 0.00000 27.61341 32.13025 DYNA EXTERN> -143.34757 -484.31780 0.00000 -268.18728 0.00000 DYNA PRESS> 0.00000 277.79318 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 -407.07598 234.34894 -641.42491 283.82611 DYNA PROP> 22.33123 -405.61401 242.18929 1.46197 152.45010 DYNA INTERN> 88.85782 97.05194 0.00000 30.79481 45.57921 DYNA EXTERN> -151.30403 -478.32696 0.00000 -274.07769 0.00000 DYNA PRESS> 0.00000 -101.63340 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 -408.86792 261.90981 -670.77772 317.20580 DYNA PROP> 20.43774 -405.22693 268.34226 3.64099 429.96261 DYNA INTERN> 82.34979 100.94181 0.00000 43.57668 32.83678 DYNA EXTERN> -170.65153 -489.07626 0.00000 -270.75500 0.00000 DYNA PRESS> 0.00000 -286.64174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86792 261.90981 -670.77772 317.20580 DYNA PROP> 20.43774 -406.25286 268.34226 2.61506 429.96261 DYNA INTERN> 82.34979 100.94181 0.00000 43.57668 32.83678 DYNA EXTERN> -170.65153 -489.07626 0.00000 -270.75500 0.00000 DYNA PRESS> 0.00000 -286.64174 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 -407.54224 242.51270 -650.05494 293.71345 DYNA PROP> 21.92235 -405.49993 250.33992 2.04232 593.72187 DYNA INTERN> 80.14692 112.32962 0.00000 25.35459 44.74859 DYNA EXTERN> -165.77378 -479.21109 0.00000 -267.64979 0.00000 DYNA PRESS> 0.00000 -395.81458 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 -407.67791 245.65902 -653.33693 297.52405 DYNA PROP> 21.86144 -405.42998 253.39364 2.24793 350.94258 DYNA INTERN> 86.06919 105.05692 0.00000 39.62330 38.89078 DYNA EXTERN> -167.36206 -482.85352 0.00000 -272.76154 0.00000 DYNA PRESS> 0.00000 -233.96172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.92525 245.86442 -653.78967 297.77281 AVER PROP> 21.27405 -405.55561 252.97794 2.36965 277.57948 AVER INTERN> 81.47298 106.88061 0.00000 35.10461 35.88502 AVER EXTERN> -159.75723 -481.31702 0.00000 -272.05864 0.00000 AVER PRESS> 0.00000 -185.05299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1698.00000 0.40576 8.59633 8.83109 10.41125 FLUC PROP> 0.69938 0.14633 8.40214 0.43246 275.48844 FLUC INTERN> 6.19274 7.02829 0.00000 4.86912 4.13827 FLUC EXTERN> 7.31079 6.38866 0.00000 2.43994 0.00000 FLUC PRESS> 0.00000 183.65896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.22821136E-04 4.22821136E-04 E AT STEP 0 : -405.76723 -405.76723 CORR. COEFFICIENT : 0.83415385 0.83415385 VELOCITIES HAVE BEEN SCALED - 0.99047 OLD TEMPERATURE - 297.5240 NEW TEMPERATURE - 291.8786 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.3659393 VELOCITY : -2.29208442E-14 -1.39205378E-14 2.52129688E-03 ANGULAR MOMENTUM : -462.13586 -37.399858 -1.49022086E-10 KINETIC ENERGY : 1.11792015E-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> 849000 1698.00000 -412.53905 240.79788 -653.33693 291.63660 DYNA PROP> 21.86144 -409.96221 248.53148 2.57684 350.46593 DYNA INTERN> 86.06919 105.05692 0.00000 39.62330 38.89078 DYNA EXTERN> -167.36206 -482.85352 0.00000 -272.76154 0.00000 DYNA PRESS> 0.00000 -233.64395 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 -412.52712 242.05570 -654.58282 293.15998 DYNA PROP> 21.96065 -410.10400 249.49105 2.42312 -114.93049 DYNA INTERN> 93.70053 104.34038 0.00000 40.92337 24.60784 DYNA EXTERN> -164.19952 -482.79427 0.00000 -271.16116 0.00000 DYNA PRESS> 0.00000 76.62033 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 -412.84585 246.21163 -659.05749 298.19333 DYNA PROP> 21.59370 -410.10074 253.28959 2.74511 62.14492 DYNA INTERN> 85.06310 100.68037 0.00000 32.58417 36.01504 DYNA EXTERN> -152.33608 -498.36812 0.00000 -262.69597 0.00000 DYNA PRESS> 0.00000 -41.42995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.84585 246.21163 -659.05749 298.19333 DYNA PROP> 21.59370 -411.03678 253.28959 1.80907 62.14492 DYNA INTERN> 85.06310 100.68037 0.00000 32.58417 36.01504 DYNA EXTERN> -152.33608 -498.36812 0.00000 -262.69597 0.00000 DYNA PRESS> 0.00000 -41.42995 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 -412.32937 246.34823 -658.67760 298.35876 DYNA PROP> 21.80132 -410.15813 253.96754 2.17124 16.88204 DYNA INTERN> 80.64617 110.64737 0.00000 35.00840 33.39121 DYNA EXTERN> -156.21151 -499.84717 0.00000 -262.31207 0.00000 DYNA PRESS> 0.00000 -11.25469 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 -412.52672 243.09512 -655.62184 294.41884 DYNA PROP> 21.26299 -410.02631 250.45701 2.50041 -145.88052 DYNA INTERN> 75.69767 111.84030 0.00000 32.21092 33.80997 DYNA EXTERN> -153.48533 -494.51798 0.00000 -261.17738 0.00000 DYNA PRESS> 0.00000 97.25368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.52672 243.09512 -655.62184 294.41884 DYNA PROP> 21.26299 -410.48339 250.45701 2.04333 -145.88052 DYNA INTERN> 75.69767 111.84030 0.00000 32.21092 33.80997 DYNA EXTERN> -153.48533 -494.51798 0.00000 -261.17738 0.00000 DYNA PRESS> 0.00000 97.25368 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 -412.68043 250.36858 -663.04902 303.22793 DYNA PROP> 21.25683 -410.08435 257.72930 2.59609 326.98615 DYNA INTERN> 69.80109 102.51340 0.00000 42.73106 42.71900 DYNA EXTERN> -166.46165 -489.72958 0.00000 -264.62234 0.00000 DYNA PRESS> 0.00000 -217.99077 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 -412.57852 243.03961 -655.61813 294.35161 DYNA PROP> 21.16981 -410.31277 250.24274 2.26575 153.55999 DYNA INTERN> 71.63755 106.60126 0.00000 34.02611 41.53901 DYNA EXTERN> -151.47481 -489.57633 0.00000 -268.37091 0.00000 DYNA PRESS> 0.00000 -102.37332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.57852 243.03961 -655.61813 294.35161 DYNA PROP> 21.16981 -410.78902 250.24274 1.78950 153.55999 DYNA INTERN> 71.63755 106.60126 0.00000 34.02611 41.53901 DYNA EXTERN> -151.47481 -489.57633 0.00000 -268.37091 0.00000 DYNA PRESS> 0.00000 -102.37332 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 -412.78954 236.06542 -648.85496 285.90499 DYNA PROP> 21.28372 -410.41383 243.23045 2.37571 76.72202 DYNA INTERN> 77.74913 108.71723 0.00000 39.76532 39.21101 DYNA EXTERN> -154.54277 -487.74955 0.00000 -272.00533 0.00000 DYNA PRESS> 0.00000 -51.14801 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 -412.90450 242.39888 -655.30337 293.57561 DYNA PROP> 20.52983 -410.25304 249.19558 2.65145 329.78276 DYNA INTERN> 75.00244 114.49880 0.00000 30.06193 38.51082 DYNA EXTERN> -157.62547 -485.45608 0.00000 -270.29582 0.00000 DYNA PRESS> 0.00000 -219.85517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.90450 242.39888 -655.30337 293.57561 DYNA PROP> 20.52983 -410.31719 249.19558 2.58731 329.78276 DYNA INTERN> 75.00244 114.49880 0.00000 30.06193 38.51082 DYNA EXTERN> -157.62547 -485.45608 0.00000 -270.29582 0.00000 DYNA PRESS> 0.00000 -219.85517 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 -412.67247 242.15310 -654.82557 293.27793 DYNA PROP> 20.77928 -410.34529 249.21920 2.32719 170.77241 DYNA INTERN> 75.10266 105.94093 0.00000 35.48239 36.63376 DYNA EXTERN> -151.45557 -486.66118 0.00000 -269.86856 0.00000 DYNA PRESS> 0.00000 -113.84827 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 -412.24608 225.65219 -637.89827 273.29325 DYNA PROP> 21.84580 -410.26702 233.14711 1.97906 269.81612 DYNA INTERN> 83.31949 114.97111 0.00000 39.80138 37.33928 DYNA EXTERN> -167.67668 -477.28354 0.00000 -268.36931 0.00000 DYNA PRESS> 0.00000 -179.87741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.63089 243.36992 -656.00081 294.75166 AVER PROP> 21.45221 -410.20792 250.63498 2.42298 230.19889 AVER INTERN> 82.67751 106.76453 0.00000 33.94278 35.88688 AVER EXTERN> -161.34903 -485.93662 0.00000 -267.98686 0.00000 AVER PRESS> 0.00000 -153.46593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1700.00000 0.39243 8.15716 8.39493 9.87935 FLUC PROP> 0.69419 0.13196 7.94699 0.41773 258.57626 FLUC INTERN> 6.65160 7.18205 0.00000 4.57864 4.31820 FLUC EXTERN> 6.25632 9.03663 0.00000 3.99137 0.00000 FLUC PRESS> 0.00000 172.38417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.60564920E-04 -2.60564920E-04 E AT STEP 0 : -410.07750 -410.07750 CORR. COEFFICIENT : -0.56999845 -0.56999845 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.24608 225.65219 -637.89827 273.29325 DYNA PROP> 21.84580 -408.22455 233.14711 4.02153 269.81612 DYNA INTERN> 83.31949 114.97111 0.00000 39.80138 37.33928 DYNA EXTERN> -167.67668 -477.28354 0.00000 -268.36931 0.00000 DYNA PRESS> 0.00000 -179.87741 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 -412.82073 247.54496 -660.36569 299.80816 DYNA PROP> 21.03490 -410.25794 254.52213 2.56278 696.35367 DYNA INTERN> 80.70315 97.40233 0.00000 33.46493 40.35626 DYNA EXTERN> -162.92443 -479.30091 0.00000 -270.06704 0.00000 DYNA PRESS> 0.00000 -464.23578 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 -412.02748 233.49582 -645.52330 282.79288 DYNA PROP> 21.72443 -410.06587 241.00620 1.96160 367.91632 DYNA INTERN> 84.14387 111.47598 0.00000 41.73782 38.49438 DYNA EXTERN> -168.02151 -480.82571 0.00000 -272.52813 0.00000 DYNA PRESS> 0.00000 -245.27755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.02748 233.49582 -645.52330 282.79288 DYNA PROP> 21.72443 -408.05564 241.00620 3.97183 367.91632 DYNA INTERN> 84.14387 111.47598 0.00000 41.73782 38.49438 DYNA EXTERN> -168.02151 -480.82571 0.00000 -272.52813 0.00000 DYNA PRESS> 0.00000 -245.27755 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 -412.44127 246.18740 -658.62867 298.16399 DYNA PROP> 20.28903 -409.88445 252.83336 2.55682 -525.98574 DYNA INTERN> 66.67358 112.11020 0.00000 36.50048 33.85589 DYNA EXTERN> -147.44028 -492.70597 0.00000 -267.62257 0.00000 DYNA PRESS> 0.00000 350.65716 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 -411.98129 232.16302 -644.14431 281.17869 DYNA PROP> 21.45552 -410.10046 239.39583 1.88083 87.63058 DYNA INTERN> 87.17805 118.08955 0.00000 33.32926 34.10743 DYNA EXTERN> -168.39733 -478.98627 0.00000 -269.46500 0.00000 DYNA PRESS> 0.00000 -58.42039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.98129 232.16302 -644.14431 281.17869 DYNA PROP> 21.45552 -408.55438 239.39583 3.42691 87.63058 DYNA INTERN> 87.17805 118.08955 0.00000 33.32926 34.10743 DYNA EXTERN> -168.39733 -478.98627 0.00000 -269.46500 0.00000 DYNA PRESS> 0.00000 -58.42039 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 -412.65213 236.15808 -648.81021 286.01721 DYNA PROP> 20.73640 -410.31541 242.92591 2.33672 364.86783 DYNA INTERN> 86.97426 114.19853 0.00000 27.13645 28.32083 DYNA EXTERN> -145.35568 -492.11649 0.00000 -267.96812 0.00000 DYNA PRESS> 0.00000 -243.24522 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 -412.27565 246.58021 -658.85586 298.63973 DYNA PROP> 20.38512 -410.18317 253.43322 2.09248 4.95628 DYNA INTERN> 75.08242 113.91272 0.00000 32.29359 34.76737 DYNA EXTERN> -154.86260 -491.26264 0.00000 -268.78672 0.00000 DYNA PRESS> 0.00000 -3.30419 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.27565 246.58021 -658.85586 298.63973 DYNA PROP> 20.38512 -410.23704 253.43322 2.03861 4.95628 DYNA INTERN> 75.08242 113.91272 0.00000 32.29359 34.76737 DYNA EXTERN> -154.86260 -491.26264 0.00000 -268.78672 0.00000 DYNA PRESS> 0.00000 -3.30419 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 -412.62758 243.84252 -656.47010 295.32404 DYNA PROP> 20.34743 -410.18508 250.45926 2.44250 190.05563 DYNA INTERN> 78.10786 110.57440 0.00000 34.88649 38.36939 DYNA EXTERN> -167.77975 -481.52084 0.00000 -269.10765 0.00000 DYNA PRESS> 0.00000 -126.70375 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 -412.91581 249.79786 -662.71367 302.53670 DYNA PROP> 20.15685 -410.11323 256.21737 2.80258 86.59644 DYNA INTERN> 74.97556 103.69875 0.00000 29.21958 34.56256 DYNA EXTERN> -148.04391 -486.53436 0.00000 -270.59184 0.00000 DYNA PRESS> 0.00000 -57.73096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.91581 249.79786 -662.71367 302.53670 DYNA PROP> 20.15685 -408.02259 256.21737 4.89323 86.59644 DYNA INTERN> 74.97556 103.69875 0.00000 29.21958 34.56256 DYNA EXTERN> -148.04391 -486.53436 0.00000 -270.59184 0.00000 DYNA PRESS> 0.00000 -57.73096 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 -412.16995 233.93315 -646.10309 283.32254 DYNA PROP> 21.78127 -410.15569 241.14125 2.01425 314.67189 DYNA INTERN> 82.50885 110.89884 0.00000 34.57231 39.56036 DYNA EXTERN> -166.76386 -473.86786 0.00000 -273.01172 0.00000 DYNA PRESS> 0.00000 -209.78126 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 -412.39513 243.45591 -655.85104 294.85580 DYNA PROP> 21.01849 -410.15863 250.35545 2.23650 258.59300 DYNA INTERN> 75.74160 109.03699 0.00000 33.86850 36.87178 DYNA EXTERN> -160.27267 -480.71106 0.00000 -270.38619 0.00000 DYNA PRESS> 0.00000 -172.39534 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 1702.00000 -412.45981 242.41025 -654.87006 293.58938 AVER PROP> 20.86257 -410.15645 249.31981 2.30336 251.18652 AVER INTERN> 79.94317 108.40264 0.00000 34.83949 34.58453 AVER EXTERN> -160.58651 -482.34911 0.00000 -269.70428 0.00000 AVER PRESS> 0.00000 -167.45768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1702.00000 0.36205 8.74646 8.96497 10.59306 FLUC PROP> 0.59429 0.11749 8.52052 0.37284 271.65310 FLUC INTERN> 5.88651 7.26059 0.00000 3.74500 4.00078 FLUC EXTERN> 7.72366 7.98998 0.00000 2.03362 0.00000 FLUC PRESS> 0.00000 181.10207 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.86643056E-05 -2.86643056E-05 E AT STEP 0 : -410.14210 -410.14210 CORR. COEFFICIENT : -7.04301437E-02 -7.04301437E-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 -412.39513 243.45591 -655.85104 294.85580 DYNA PROP> 21.01849 -408.79116 250.35545 3.60397 258.59300 DYNA INTERN> 75.74160 109.03699 0.00000 33.86850 36.87178 DYNA EXTERN> -160.27267 -480.71106 0.00000 -270.38619 0.00000 DYNA PRESS> 0.00000 -172.39534 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 -412.70006 246.39957 -659.09963 298.42095 DYNA PROP> 20.54666 -410.30988 253.12580 2.39019 198.01392 DYNA INTERN> 83.66111 104.61399 0.00000 30.81851 30.72728 DYNA EXTERN> -163.97676 -469.03754 0.00000 -275.90622 0.00000 DYNA PRESS> 0.00000 -132.00928 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 -412.71696 241.75395 -654.47092 292.79452 DYNA PROP> 20.49204 -410.30193 248.45108 2.41504 452.40781 DYNA INTERN> 76.27367 108.14637 0.00000 27.60256 41.34464 DYNA EXTERN> -163.42178 -467.19314 0.00000 -277.22324 0.00000 DYNA PRESS> 0.00000 -301.60521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.71696 241.75395 -654.47092 292.79452 DYNA PROP> 20.49204 -413.03493 248.45108 -0.31797 452.40781 DYNA INTERN> 76.27367 108.14637 0.00000 27.60256 41.34464 DYNA EXTERN> -163.42178 -467.19314 0.00000 -277.22324 0.00000 DYNA PRESS> 0.00000 -301.60521 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 -411.79937 232.14652 -643.94589 281.15871 DYNA PROP> 21.40476 -409.97436 239.17437 1.82501 -16.06759 DYNA INTERN> 75.93659 109.36354 0.00000 32.29385 39.11875 DYNA EXTERN> -150.43557 -480.74531 0.00000 -269.47774 0.00000 DYNA PRESS> 0.00000 10.71173 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 -412.32724 235.92873 -648.25597 285.73944 DYNA PROP> 20.37875 -409.86106 242.43600 2.46618 128.18211 DYNA INTERN> 74.56686 115.35400 0.00000 33.06458 33.82202 DYNA EXTERN> -153.95410 -481.81525 0.00000 -269.29408 0.00000 DYNA PRESS> 0.00000 -85.45474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.32724 235.92873 -648.25597 285.73944 DYNA PROP> 20.37875 -411.54789 242.43600 0.77936 128.18211 DYNA INTERN> 74.56686 115.35400 0.00000 33.06458 33.82202 DYNA EXTERN> -153.95410 -481.81525 0.00000 -269.29408 0.00000 DYNA PRESS> 0.00000 -85.45474 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 -412.39062 243.99224 -656.38286 295.50536 DYNA PROP> 20.54143 -410.03101 250.59318 2.35960 168.23431 DYNA INTERN> 80.20939 106.77810 0.00000 30.07489 25.64100 DYNA EXTERN> -154.23422 -474.87319 0.00000 -269.97883 0.00000 DYNA PRESS> 0.00000 -112.15621 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 -412.62809 237.70082 -650.32891 287.88567 DYNA PROP> 20.12495 -410.07541 244.04537 2.55267 595.33694 DYNA INTERN> 79.95584 110.73527 0.00000 34.99116 40.83712 DYNA EXTERN> -173.33553 -470.48261 0.00000 -273.03016 0.00000 DYNA PRESS> 0.00000 -396.89130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.62809 237.70082 -650.32891 287.88567 DYNA PROP> 20.12495 -411.29052 244.04537 1.33757 595.33694 DYNA INTERN> 79.95584 110.73527 0.00000 34.99116 40.83712 DYNA EXTERN> -173.33553 -470.48261 0.00000 -273.03016 0.00000 DYNA PRESS> 0.00000 -396.89130 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 -411.84660 237.07604 -648.92264 287.12898 DYNA PROP> 21.58285 -410.14371 244.09995 1.70288 39.27516 DYNA INTERN> 87.05625 111.37412 0.00000 35.06736 29.01141 DYNA EXTERN> -157.17955 -485.02416 0.00000 -269.22807 0.00000 DYNA PRESS> 0.00000 -26.18344 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 -413.03388 249.09244 -662.12632 301.68235 DYNA PROP> 19.48702 -410.15894 255.28660 2.87494 234.85550 DYNA INTERN> 68.37966 115.58288 0.00000 29.75974 25.01630 DYNA EXTERN> -150.21493 -478.76569 0.00000 -271.88429 0.00000 DYNA PRESS> 0.00000 -156.57033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.03388 249.09244 -662.12632 301.68235 DYNA PROP> 19.48702 -410.68860 255.28660 2.34528 234.85550 DYNA INTERN> 68.37966 115.58288 0.00000 29.75974 25.01630 DYNA EXTERN> -150.21493 -478.76569 0.00000 -271.88429 0.00000 DYNA PRESS> 0.00000 -156.57033 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 -412.49612 245.75384 -658.24995 297.63888 DYNA PROP> 21.02692 -410.29605 252.71398 2.20007 27.07283 DYNA INTERN> 81.71535 107.89233 0.00000 28.45145 31.89310 DYNA EXTERN> -162.21535 -472.10120 0.00000 -273.88563 0.00000 DYNA PRESS> 0.00000 -18.04855 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 -412.78659 244.31866 -657.10524 295.90070 DYNA PROP> 20.40231 -410.37254 251.14776 2.41405 751.25795 DYNA INTERN> 79.75243 109.19561 0.00000 33.82628 30.80706 DYNA EXTERN> -153.01409 -481.84700 0.00000 -275.82554 0.00000 DYNA PRESS> 0.00000 -500.83863 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.39469 243.60711 -656.00180 295.03893 AVER PROP> 20.73290 -410.15145 250.33621 2.24324 244.43721 AVER INTERN> 78.55645 110.61428 0.00000 32.50027 32.95360 AVER EXTERN> -159.78049 -478.71102 0.00000 -272.13489 0.00000 AVER PRESS> 0.00000 -162.95814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1704.00000 0.38488 8.38632 8.61610 10.15689 FLUC PROP> 0.58645 0.18225 8.18933 0.36059 254.09236 FLUC INTERN> 6.18000 6.73390 0.00000 3.76239 4.01742 FLUC EXTERN> 6.57080 5.20984 0.00000 2.49349 0.00000 FLUC PRESS> 0.00000 169.39491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.84382371E-05 -7.84382371E-05 E AT STEP 0 : -410.11219 -410.11219 CORR. COEFFICIENT : -0.12424425 -0.12424425 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.78659 244.31866 -657.10524 295.90070 DYNA PROP> 20.40231 -409.04588 251.14776 3.74071 751.25795 DYNA INTERN> 79.75243 109.19561 0.00000 33.82628 30.80706 DYNA EXTERN> -153.01409 -481.84700 0.00000 -275.82554 0.00000 DYNA PRESS> 0.00000 -500.83863 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 -412.76023 236.64983 -649.41006 286.61278 DYNA PROP> 20.84334 -410.49560 243.47245 2.26463 322.80318 DYNA INTERN> 81.92787 116.64052 0.00000 28.71360 32.21756 DYNA EXTERN> -171.89502 -458.99375 0.00000 -278.02084 0.00000 DYNA PRESS> 0.00000 -215.20212 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 -412.97447 251.19396 -664.16842 304.22756 DYNA PROP> 20.44421 -410.39712 257.71272 2.57735 327.05124 DYNA INTERN> 76.56436 103.37488 0.00000 23.87037 35.21876 DYNA EXTERN> -150.96248 -477.59685 0.00000 -274.63745 0.00000 DYNA PRESS> 0.00000 -218.03416 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> 852200 1704.40000 -412.97447 251.19396 -664.16842 304.22756 DYNA PROP> 20.44421 -409.51409 257.71272 3.46037 327.05124 DYNA INTERN> 76.56436 103.37488 0.00000 23.87037 35.21876 DYNA EXTERN> -150.96248 -477.59685 0.00000 -274.63745 0.00000 DYNA PRESS> 0.00000 -218.03416 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 -412.79753 248.74489 -661.54242 301.26142 DYNA PROP> 21.19401 -410.21088 255.63434 2.58665 160.25964 DYNA INTERN> 85.29274 108.62599 0.00000 31.91327 33.93892 DYNA EXTERN> -161.33055 -488.33624 0.00000 -271.64655 0.00000 DYNA PRESS> 0.00000 -106.83976 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 -412.21113 244.82824 -657.03936 296.51786 DYNA PROP> 21.81672 -410.17507 252.25526 2.03606 434.71145 DYNA INTERN> 81.59038 113.21844 0.00000 24.26273 35.55181 DYNA EXTERN> -165.52216 -473.19105 0.00000 -272.94952 0.00000 DYNA PRESS> 0.00000 -289.80764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.21113 244.82824 -657.03936 296.51786 DYNA PROP> 21.81672 -413.34014 252.25526 -1.12902 434.71145 DYNA INTERN> 81.59038 113.21844 0.00000 24.26273 35.55181 DYNA EXTERN> -165.52216 -473.19105 0.00000 -272.94952 0.00000 DYNA PRESS> 0.00000 -289.80764 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 -412.01573 242.64072 -654.65645 293.86851 DYNA PROP> 21.59384 -410.04027 249.99636 1.97546 89.53407 DYNA INTERN> 80.65030 107.42576 0.00000 26.69661 29.96040 DYNA EXTERN> -165.22676 -460.70148 0.00000 -273.46127 0.00000 DYNA PRESS> 0.00000 -59.68938 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 -413.23128 245.67034 -658.90162 297.53776 DYNA PROP> 19.26584 -409.94582 251.60092 3.28546 -28.24920 DYNA INTERN> 69.67209 111.16346 0.00000 30.66017 32.70288 DYNA EXTERN> -155.91402 -477.76845 0.00000 -269.41775 0.00000 DYNA PRESS> 0.00000 18.83280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.23128 245.67034 -658.90162 297.53776 DYNA PROP> 19.26584 -410.61312 251.60092 2.61816 -28.24920 DYNA INTERN> 69.67209 111.16346 0.00000 30.66017 32.70288 DYNA EXTERN> -155.91402 -477.76845 0.00000 -269.41775 0.00000 DYNA PRESS> 0.00000 18.83280 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 -412.13137 229.16672 -641.29808 277.54979 DYNA PROP> 21.53810 -410.09193 236.25053 2.03944 -179.85678 DYNA INTERN> 76.79072 117.14645 0.00000 33.14468 41.09682 DYNA EXTERN> -155.16573 -484.88487 0.00000 -269.42615 0.00000 DYNA PRESS> 0.00000 119.90452 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 -412.63046 236.55293 -649.18339 286.49542 DYNA PROP> 20.48445 -410.21627 243.32560 2.41419 348.04480 DYNA INTERN> 74.18767 114.53667 0.00000 27.68329 40.90105 DYNA EXTERN> -153.30201 -479.86084 0.00000 -273.32921 0.00000 DYNA PRESS> 0.00000 -232.02987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.63046 236.55293 -649.18339 286.49542 DYNA PROP> 20.48445 -410.13889 243.32560 2.49157 348.04480 DYNA INTERN> 74.18767 114.53667 0.00000 27.68329 40.90105 DYNA EXTERN> -153.30201 -479.86084 0.00000 -273.32921 0.00000 DYNA PRESS> 0.00000 -232.02987 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 -412.28945 245.24097 -657.53043 297.01774 DYNA PROP> 20.62436 -410.27902 252.11761 2.01043 208.13995 DYNA INTERN> 78.34868 109.35145 0.00000 32.23444 33.18155 DYNA EXTERN> -167.05893 -471.25729 0.00000 -272.33033 0.00000 DYNA PRESS> 0.00000 -138.75996 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 -411.94383 227.13328 -639.07711 275.08704 DYNA PROP> 21.51674 -410.29754 234.48562 1.64629 27.59323 DYNA INTERN> 85.04302 119.17761 0.00000 31.09239 33.02223 DYNA EXTERN> -163.43005 -469.42380 0.00000 -274.55853 0.00000 DYNA PRESS> 0.00000 -18.39548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -412.51792 242.62974 -655.14766 293.85521 AVER PROP> 20.89095 -410.22256 249.51498 2.29536 246.89926 AVER INTERN> 79.78943 109.84000 0.00000 31.22996 34.35384 AVER EXTERN> -159.64551 -477.46015 0.00000 -273.25522 0.00000 AVER PRESS> 0.00000 -164.59951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1706.00000 0.38698 8.50051 8.73849 10.29519 FLUC PROP> 0.63829 0.15910 8.29143 0.39249 256.66483 FLUC INTERN> 6.26571 7.44866 0.00000 4.04903 3.72792 FLUC EXTERN> 6.62206 7.68374 0.00000 2.41266 0.00000 FLUC PRESS> 0.00000 171.10989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.75764570E-04 2.75764570E-04 E AT STEP 0 : -410.36058 -410.36058 CORR. COEFFICIENT : 0.50035111 0.50035111 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.94383 227.13328 -639.07711 275.08704 DYNA PROP> 21.51674 -405.82068 234.48562 6.12315 27.59323 DYNA INTERN> 85.04302 119.17761 0.00000 31.09239 33.02223 DYNA EXTERN> -163.43005 -469.42380 0.00000 -274.55853 0.00000 DYNA PRESS> 0.00000 -18.39548 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 -412.17081 236.76255 -648.93336 286.74930 DYNA PROP> 21.31261 -410.07854 243.62286 2.09227 250.92970 DYNA INTERN> 85.00787 95.86345 0.00000 40.21201 38.20282 DYNA EXTERN> -157.90604 -478.26840 0.00000 -272.04507 0.00000 DYNA PRESS> 0.00000 -167.28647 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 -412.55797 242.75454 -655.31251 294.00635 DYNA PROP> 20.65238 -410.13002 249.28773 2.42795 242.63189 DYNA INTERN> 79.87249 103.88428 0.00000 35.68417 28.14115 DYNA EXTERN> -152.17611 -476.58924 0.00000 -274.12923 0.00000 DYNA PRESS> 0.00000 -161.75459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.55797 242.75454 -655.31251 294.00635 DYNA PROP> 20.65238 -409.51648 249.28773 3.04150 242.63189 DYNA INTERN> 79.87249 103.88428 0.00000 35.68417 28.14115 DYNA EXTERN> -152.17611 -476.58924 0.00000 -274.12923 0.00000 DYNA PRESS> 0.00000 -161.75459 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 -412.78709 247.41902 -660.20611 299.65563 DYNA PROP> 20.22040 -410.42612 253.88678 2.36098 1123.42283 DYNA INTERN> 79.96283 103.58926 0.00000 28.42462 39.21660 DYNA EXTERN> -162.79137 -468.79412 0.00000 -279.81392 0.00000 DYNA PRESS> 0.00000 -748.94855 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 -412.17755 228.24466 -640.42221 276.43306 DYNA PROP> 20.98991 -410.46426 235.51634 1.71330 68.68104 DYNA INTERN> 77.57702 111.05998 0.00000 36.73124 40.43301 DYNA EXTERN> -150.30317 -479.02260 0.00000 -276.89768 0.00000 DYNA PRESS> 0.00000 -45.78736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03562 OLD TEMPERATURE - 276.4331 NEW TEMPERATURE - 296.4797 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.9385089 VELOCITY : -1.15707763E-14 -1.01642022E-15 5.69393789E-03 ANGULAR MOMENTUM : -211.91249 245.04643 -5.31612267E-10 KINETIC ENERGY : 5.70148858E-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> 853400 1706.80000 -395.75762 244.66459 -640.42221 296.31967 DYNA PROP> 20.98991 -393.32904 251.94091 2.42857 70.73725 DYNA INTERN> 77.57702 111.05998 0.00000 36.73124 40.43301 DYNA EXTERN> -150.30317 -479.02260 0.00000 -276.89768 0.00000 DYNA PRESS> 0.00000 -47.15817 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 -396.13935 251.50932 -647.64867 304.60950 DYNA PROP> 20.65467 -393.66935 258.21894 2.47000 -145.95216 DYNA INTERN> 74.63066 113.27586 0.00000 34.15892 29.74329 DYNA EXTERN> -157.96223 -467.43030 0.00000 -274.06488 0.00000 DYNA PRESS> 0.00000 97.30144 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 -396.00222 245.47632 -641.47855 297.30278 DYNA PROP> 21.20096 -393.58427 252.51563 2.41795 415.99964 DYNA INTERN> 82.12081 115.25034 0.00000 31.44114 32.26031 DYNA EXTERN> -162.78367 -464.12149 0.00000 -275.64599 0.00000 DYNA PRESS> 0.00000 -277.33309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.00222 245.47632 -641.47855 297.30278 DYNA PROP> 21.20096 -394.60081 252.51563 1.40142 415.99964 DYNA INTERN> 82.12081 115.25034 0.00000 31.44114 32.26031 DYNA EXTERN> -162.78367 -464.12149 0.00000 -275.64599 0.00000 DYNA PRESS> 0.00000 -277.33309 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 -396.11530 248.44595 -644.56125 300.89937 DYNA PROP> 21.59696 -393.49234 255.40426 2.62296 751.55361 DYNA INTERN> 85.08711 116.03739 0.00000 25.15859 37.27837 DYNA EXTERN> -168.06102 -464.39827 0.00000 -275.66341 0.00000 DYNA PRESS> 0.00000 -501.03574 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 -396.60293 262.30575 -658.90868 317.68534 DYNA PROP> 20.74012 -393.57388 268.92272 3.02904 291.98592 DYNA INTERN> 80.21446 100.16142 0.00000 29.98565 37.09265 DYNA EXTERN> -164.76311 -464.72089 0.00000 -276.87885 0.00000 DYNA PRESS> 0.00000 -194.65728 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> 853800 1707.60000 -396.60293 262.30575 -658.90868 317.68534 DYNA PROP> 20.74012 -392.60378 268.92272 3.99915 291.98592 DYNA INTERN> 80.21446 100.16142 0.00000 29.98565 37.09265 DYNA EXTERN> -164.76311 -464.72089 0.00000 -276.87885 0.00000 DYNA PRESS> 0.00000 -194.65728 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 -396.54595 255.99132 -652.53726 310.03776 DYNA PROP> 20.52352 -393.32022 262.42787 3.22572 470.26096 DYNA INTERN> 79.37675 105.31974 0.00000 26.79784 31.29500 DYNA EXTERN> -160.02788 -459.93743 0.00000 -275.36128 0.00000 DYNA PRESS> 0.00000 -313.50730 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 -395.82690 251.51125 -647.33816 304.61184 DYNA PROP> 21.91153 -393.45689 258.78539 2.37001 599.25925 DYNA INTERN> 86.33219 109.64187 0.00000 34.49815 40.61498 DYNA EXTERN> -149.99654 -495.22142 0.00000 -273.20738 0.00000 DYNA PRESS> 0.00000 -399.50617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.54367 244.73170 -647.27537 296.40094 AVER PROP> 21.04205 -400.23709 251.65535 2.30659 276.97411 AVER INTERN> 81.95119 110.00817 0.00000 31.44216 34.83281 AVER EXTERN> -160.15551 -470.14914 0.00000 -275.20505 0.00000 AVER PRESS> 0.00000 -184.64940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1708.00000 8.11652 8.88682 9.25301 10.76306 FLUC PROP> 0.68967 8.17200 8.74985 0.39764 292.91284 FLUC INTERN> 6.91439 6.51772 0.00000 3.62528 4.49671 FLUC EXTERN> 5.89488 7.02515 0.00000 2.22805 0.00000 FLUC PRESS> 0.00000 195.27523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40927400E-02 2.40927400E-02 E AT STEP 0 : -412.29550 -412.29550 CORR. COEFFICIENT : 0.85107311 0.85107311 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.82690 251.51125 -647.33816 304.61184 DYNA PROP> 21.91153 -394.07199 258.78539 1.75492 599.25925 DYNA INTERN> 86.33219 109.64187 0.00000 34.49815 40.61498 DYNA EXTERN> -149.99654 -495.22142 0.00000 -273.20738 0.00000 DYNA PRESS> 0.00000 -399.50617 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 -395.65091 262.81913 -658.47003 318.30710 DYNA PROP> 22.09124 -393.47434 270.28270 2.17657 169.24358 DYNA INTERN> 91.21418 108.18364 0.00000 33.93421 31.31458 DYNA EXTERN> -172.23247 -477.42899 0.00000 -273.45517 0.00000 DYNA PRESS> 0.00000 -112.82905 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 -395.89910 257.23839 -653.13749 311.54813 DYNA PROP> 21.46264 -393.43846 264.51475 2.46064 420.34118 DYNA INTERN> 78.98949 110.71512 0.00000 39.27464 27.54300 DYNA EXTERN> -166.38403 -467.68481 0.00000 -275.59090 0.00000 DYNA PRESS> 0.00000 -280.22745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98041 OLD TEMPERATURE - 311.5481 NEW TEMPERATURE - 299.4605 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.9258915 VELOCITY : -4.91360263E-15 -5.20969026E-15 -2.65443490E-04 ANGULAR MOMENTUM : -64.110719 65.394806 8.81199245E-11 KINETIC ENERGY : 1.23910174E-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> 854200 1708.40000 -405.88590 247.25159 -653.13749 299.45286 DYNA PROP> 21.46264 -403.46148 254.52418 2.42442 418.94703 DYNA INTERN> 78.98949 110.71512 0.00000 39.27464 27.54300 DYNA EXTERN> -166.38403 -467.68481 0.00000 -275.59090 0.00000 DYNA PRESS> 0.00000 -279.29802 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 -406.03404 242.55256 -648.58660 293.76173 DYNA PROP> 21.33145 -403.53516 249.60211 2.49888 -2.62110 DYNA INTERN> 83.08494 114.00415 0.00000 28.18620 31.92454 DYNA EXTERN> -154.09752 -483.12501 0.00000 -268.56390 0.00000 DYNA PRESS> 0.00000 1.74740 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 -406.10539 240.68246 -646.78785 291.49681 DYNA PROP> 21.88879 -403.55588 247.73884 2.54951 -88.75693 DYNA INTERN> 86.38188 105.92859 0.00000 39.20850 27.88200 DYNA EXTERN> -153.39903 -482.79674 0.00000 -269.99304 0.00000 DYNA PRESS> 0.00000 59.17129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.10539 240.68246 -646.78785 291.49681 DYNA PROP> 21.88879 -404.46920 247.73884 1.63619 -88.75693 DYNA INTERN> 86.38188 105.92859 0.00000 39.20850 27.88200 DYNA EXTERN> -153.39903 -482.79674 0.00000 -269.99304 0.00000 DYNA PRESS> 0.00000 59.17129 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 -405.36504 224.71090 -630.07594 272.15323 DYNA PROP> 22.27469 -403.61931 232.49601 1.74573 379.08419 DYNA INTERN> 90.63942 117.94598 0.00000 34.24840 35.72209 DYNA EXTERN> -161.22874 -475.13093 0.00000 -272.27218 0.00000 DYNA PRESS> 0.00000 -252.72279 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 -405.66628 238.73243 -644.39871 289.13507 DYNA PROP> 22.41800 -403.65055 246.40808 2.01573 -213.29951 DYNA INTERN> 91.85379 100.68266 0.00000 36.69981 31.01841 DYNA EXTERN> -150.06048 -485.42185 0.00000 -269.17105 0.00000 DYNA PRESS> 0.00000 142.19967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66628 238.73243 -644.39871 289.13507 DYNA PROP> 22.41800 -403.23560 246.40808 2.43068 -213.29951 DYNA INTERN> 91.85379 100.68266 0.00000 36.69981 31.01841 DYNA EXTERN> -150.06048 -485.42185 0.00000 -269.17105 0.00000 DYNA PRESS> 0.00000 142.19967 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 -406.23784 245.50466 -651.74250 297.33709 DYNA PROP> 21.68821 -403.63137 252.64713 2.60647 175.45341 DYNA INTERN> 89.60978 105.58822 0.00000 36.50353 36.50986 DYNA EXTERN> -163.57891 -486.45336 0.00000 -269.92162 0.00000 DYNA PRESS> 0.00000 -116.96894 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 -406.22742 252.54443 -658.77186 305.86315 DYNA PROP> 21.18439 -403.35646 259.55795 2.87097 -58.15957 DYNA INTERN> 82.28078 105.86189 0.00000 36.50591 29.58530 DYNA EXTERN> -160.71335 -483.95920 0.00000 -268.33318 0.00000 DYNA PRESS> 0.00000 38.77304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.22742 252.54443 -658.77186 305.86315 DYNA PROP> 21.18439 -404.81085 259.55795 1.41657 -58.15957 DYNA INTERN> 82.28078 105.86189 0.00000 36.50591 29.58530 DYNA EXTERN> -160.71335 -483.95920 0.00000 -268.33318 0.00000 DYNA PRESS> 0.00000 38.77304 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 -406.23075 247.92410 -654.15485 300.26734 DYNA PROP> 21.92983 -403.57250 255.05036 2.65825 604.56088 DYNA INTERN> 92.47163 98.46172 0.00000 38.17985 36.34145 DYNA EXTERN> -165.87240 -483.64062 0.00000 -270.09646 0.00000 DYNA PRESS> 0.00000 -403.04058 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 -406.36134 249.71685 -656.07820 302.43860 DYNA PROP> 21.97973 -403.71575 256.91634 2.64560 108.41089 DYNA INTERN> 83.28364 96.26214 0.00000 40.51821 31.63853 DYNA EXTERN> -158.23545 -475.72468 0.00000 -273.82059 0.00000 DYNA PRESS> 0.00000 -72.27392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.96181 246.42431 -650.38612 298.45091 AVER PROP> 21.68088 -401.54057 253.68806 2.42124 244.25768 AVER INTERN> 85.60597 109.39910 0.00000 33.23815 32.44350 AVER EXTERN> -160.31142 -479.55407 0.00000 -271.20735 0.00000 AVER PRESS> 0.00000 -162.83845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1710.00000 4.08610 8.90798 8.66447 10.78868 FLUC PROP> 0.64337 4.06925 8.68891 0.41017 242.62694 FLUC INTERN> 6.24542 6.92361 0.00000 3.77512 3.68641 FLUC EXTERN> 6.55057 5.56805 0.00000 2.03402 0.00000 FLUC PRESS> 0.00000 161.75129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.72559053E-03 -9.72559053E-03 E AT STEP 0 : -396.67292 -396.67292 CORR. COEFFICIENT : -0.68993982 -0.68993982 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.36134 249.71685 -656.07820 302.43860 DYNA PROP> 21.97973 -405.28347 256.91634 1.07787 108.41089 DYNA INTERN> 83.28364 96.26214 0.00000 40.51821 31.63853 DYNA EXTERN> -158.23545 -475.72468 0.00000 -273.82059 0.00000 DYNA PRESS> 0.00000 -72.27392 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 -406.65411 251.80873 -658.46284 304.97213 DYNA PROP> 21.78089 -403.90159 259.00576 2.75251 363.16356 DYNA INTERN> 87.10738 95.13668 0.00000 35.36861 31.81566 DYNA EXTERN> -158.17912 -476.83699 0.00000 -272.87505 0.00000 DYNA PRESS> 0.00000 -242.10904 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 -405.67417 227.73938 -633.41355 275.82110 DYNA PROP> 23.29397 -404.00762 236.19820 1.66655 610.30953 DYNA INTERN> 103.60816 106.04903 0.00000 31.52170 37.20821 DYNA EXTERN> -161.37853 -473.53661 0.00000 -276.88551 0.00000 DYNA PRESS> 0.00000 -406.87302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67417 227.73938 -633.41355 275.82110 DYNA PROP> 23.29397 -404.36880 236.19820 1.30537 610.30953 DYNA INTERN> 103.60816 106.04903 0.00000 31.52170 37.20821 DYNA EXTERN> -161.37853 -473.53661 0.00000 -276.88551 0.00000 DYNA PRESS> 0.00000 -406.87302 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 -406.95355 263.68096 -670.63451 319.35089 DYNA PROP> 21.24198 -403.53929 270.66436 3.41425 48.79477 DYNA INTERN> 80.98540 94.96949 0.00000 30.63682 31.29182 DYNA EXTERN> -158.83030 -477.70958 0.00000 -271.97816 0.00000 DYNA PRESS> 0.00000 -32.52985 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 -405.82572 236.27448 -642.10020 286.15819 DYNA PROP> 23.24988 -403.64230 244.22308 2.18342 28.88426 DYNA INTERN> 102.10952 104.43772 0.00000 35.98084 32.68220 DYNA EXTERN> -155.90622 -489.73852 0.00000 -271.66573 0.00000 DYNA PRESS> 0.00000 -19.25617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82572 236.27448 -642.10020 286.15819 DYNA PROP> 23.24988 -402.71915 244.22308 3.10657 28.88426 DYNA INTERN> 102.10952 104.43772 0.00000 35.98084 32.68220 DYNA EXTERN> -155.90622 -489.73852 0.00000 -271.66573 0.00000 DYNA PRESS> 0.00000 -19.25617 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 -406.20192 248.22194 -654.42387 300.62807 DYNA PROP> 22.01954 -403.56371 255.42893 2.63821 396.40922 DYNA INTERN> 87.26422 94.07077 0.00000 31.71366 34.34408 DYNA EXTERN> -152.95664 -477.72130 0.00000 -271.13865 0.00000 DYNA PRESS> 0.00000 -264.27281 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 -406.53857 254.93087 -661.46944 308.75343 DYNA PROP> 20.59524 -403.32569 261.53108 3.21288 379.01221 DYNA INTERN> 71.99499 109.65003 0.00000 34.91674 33.45540 DYNA EXTERN> -160.83386 -480.83344 0.00000 -269.81931 0.00000 DYNA PRESS> 0.00000 -252.67481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53857 254.93087 -661.46944 308.75343 DYNA PROP> 20.59524 -405.70203 261.53108 0.83654 379.01221 DYNA INTERN> 71.99499 109.65003 0.00000 34.91674 33.45540 DYNA EXTERN> -160.83386 -480.83344 0.00000 -269.81931 0.00000 DYNA PRESS> 0.00000 -252.67481 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 -405.58903 246.98076 -652.56979 299.12485 DYNA PROP> 21.56210 -403.35232 254.21600 2.23670 168.75552 DYNA INTERN> 81.32970 94.97057 0.00000 35.97866 38.09375 DYNA EXTERN> -153.27429 -481.04853 0.00000 -268.61965 0.00000 DYNA PRESS> 0.00000 -112.50368 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 -406.30294 253.87773 -660.18067 307.47794 DYNA PROP> 20.24946 -403.56567 260.51544 2.73727 -120.32292 DYNA INTERN> 75.93787 93.54403 0.00000 40.26161 33.86279 DYNA EXTERN> -153.83913 -476.27634 0.00000 -273.67149 0.00000 DYNA PRESS> 0.00000 80.21528 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.30294 253.87773 -660.18067 307.47794 DYNA PROP> 20.24946 -403.36951 260.51544 2.93343 -120.32292 DYNA INTERN> 75.93787 93.54403 0.00000 40.26161 33.86279 DYNA EXTERN> -153.83913 -476.27634 0.00000 -273.67149 0.00000 DYNA PRESS> 0.00000 80.21528 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 -405.17320 234.77830 -639.95150 284.34613 DYNA PROP> 22.17806 -403.46987 242.49200 1.70332 295.59876 DYNA INTERN> 105.36901 108.80009 0.00000 35.10249 28.97840 DYNA EXTERN> -161.74839 -487.85508 0.00000 -268.59802 0.00000 DYNA PRESS> 0.00000 -197.06584 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 -406.07453 256.78126 -662.85578 310.99448 DYNA PROP> 21.21129 -403.22425 263.70234 2.85027 421.00955 DYNA INTERN> 79.16784 105.00209 0.00000 29.13752 34.68719 DYNA EXTERN> -161.41555 -483.86001 0.00000 -265.57486 0.00000 DYNA PRESS> 0.00000 -280.67304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.04898 242.97932 -649.02830 294.27860 AVER PROP> 21.87561 -403.58747 250.35910 2.46151 249.30520 AVER INTERN> 86.77870 104.95232 0.00000 35.08384 34.74981 AVER EXTERN> -159.63161 -479.28653 0.00000 -271.67483 0.00000 AVER PRESS> 0.00000 -166.20347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1712.00000 0.44581 8.31541 8.59211 10.07101 FLUC PROP> 0.73514 0.14997 8.04845 0.44016 273.45559 FLUC INTERN> 6.95038 6.92320 0.00000 3.43839 4.40247 FLUC EXTERN> 5.56501 6.00577 0.00000 2.58017 0.00000 FLUC PRESS> 0.00000 182.30373 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.82546288E-04 3.82546288E-04 E AT STEP 0 : -403.77894 -403.77894 CORR. COEFFICIENT : 0.73638172 0.73638172 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.07453 256.78126 -662.85578 310.99448 DYNA PROP> 21.21129 -400.33739 263.70234 5.73713 421.00955 DYNA INTERN> 79.16784 105.00209 0.00000 29.13752 34.68719 DYNA EXTERN> -161.41555 -483.86001 0.00000 -265.57486 0.00000 DYNA PRESS> 0.00000 -280.67304 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 -406.11800 268.10664 -674.22464 324.71095 DYNA PROP> 21.40605 -403.35866 275.03102 2.75934 301.39735 DYNA INTERN> 94.00306 87.84113 0.00000 27.78274 34.59041 DYNA EXTERN> -163.94697 -485.06431 0.00000 -269.43069 0.00000 DYNA PRESS> 0.00000 -200.93157 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 -406.22815 248.55440 -654.78254 301.03071 DYNA PROP> 21.00293 -403.39708 255.47036 2.83107 408.59584 DYNA INTERN> 79.18297 105.85424 0.00000 34.22257 37.13594 DYNA EXTERN> -155.64357 -485.09213 0.00000 -270.44256 0.00000 DYNA PRESS> 0.00000 -272.39723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.22815 248.55440 -654.78254 301.03071 DYNA PROP> 21.00293 -403.90220 255.47036 2.32595 408.59584 DYNA INTERN> 79.18297 105.85424 0.00000 34.22257 37.13594 DYNA EXTERN> -155.64357 -485.09213 0.00000 -270.44256 0.00000 DYNA PRESS> 0.00000 -272.39723 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 -406.47920 246.14557 -652.62477 298.11332 DYNA PROP> 20.93367 -403.38018 253.15326 3.09902 280.75768 DYNA INTERN> 84.95882 102.69637 0.00000 28.01745 39.16538 DYNA EXTERN> -155.77942 -478.23614 0.00000 -273.44723 0.00000 DYNA PRESS> 0.00000 -187.17178 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 -406.15806 257.35216 -663.51022 311.68591 DYNA PROP> 21.63807 -403.52109 264.73072 2.63697 438.62276 DYNA INTERN> 84.85170 109.25023 0.00000 37.28946 28.23646 DYNA EXTERN> -170.73761 -479.10381 0.00000 -273.29665 0.00000 DYNA PRESS> 0.00000 -292.41517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15806 257.35216 -663.51022 311.68591 DYNA PROP> 21.63807 -405.42484 264.73072 0.73322 438.62276 DYNA INTERN> 84.85170 109.25023 0.00000 37.28946 28.23646 DYNA EXTERN> -170.73761 -479.10381 0.00000 -273.29665 0.00000 DYNA PRESS> 0.00000 -292.41517 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 -405.37471 228.58503 -633.95973 276.84529 DYNA PROP> 21.59301 -403.34850 236.22807 2.02620 509.85578 DYNA INTERN> 81.83510 122.02069 0.00000 37.35118 37.65900 DYNA EXTERN> -160.07833 -481.43179 0.00000 -271.31559 0.00000 DYNA PRESS> 0.00000 -339.90386 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 -406.21484 246.72510 -652.93994 298.81520 DYNA PROP> 21.53495 -403.46484 253.81601 2.75000 -127.25416 DYNA INTERN> 81.40111 111.94677 0.00000 30.95766 34.49699 DYNA EXTERN> -155.18431 -486.38448 0.00000 -270.17368 0.00000 DYNA PRESS> 0.00000 84.83611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.21484 246.72510 -652.93994 298.81520 DYNA PROP> 21.53495 -405.41316 253.81601 0.80168 -127.25416 DYNA INTERN> 81.40111 111.94677 0.00000 30.95766 34.49699 DYNA EXTERN> -155.18431 -486.38448 0.00000 -270.17368 0.00000 DYNA PRESS> 0.00000 84.83611 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 -406.51594 247.83284 -654.34879 300.15682 DYNA PROP> 21.10706 -403.52459 254.62295 2.99136 135.25690 DYNA INTERN> 88.99012 104.64738 0.00000 36.03770 30.94802 DYNA EXTERN> -156.46113 -485.36644 0.00000 -273.14443 0.00000 DYNA PRESS> 0.00000 -90.17126 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 -405.91055 253.45285 -659.36340 306.96336 DYNA PROP> 21.31841 -403.55738 260.65186 2.35317 124.46979 DYNA INTERN> 84.02086 105.24712 0.00000 29.23209 37.38834 DYNA EXTERN> -145.93821 -498.72975 0.00000 -270.58385 0.00000 DYNA PRESS> 0.00000 -82.97986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.91055 253.45285 -659.36340 306.96336 DYNA PROP> 21.31841 -404.23115 260.65186 1.67940 124.46979 DYNA INTERN> 84.02086 105.24712 0.00000 29.23209 37.38834 DYNA EXTERN> -145.93821 -498.72975 0.00000 -270.58385 0.00000 DYNA PRESS> 0.00000 -82.97986 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 -405.66989 230.26026 -635.93015 278.87421 DYNA PROP> 21.82676 -403.49915 237.85345 2.17074 675.94370 DYNA INTERN> 90.47153 110.06952 0.00000 34.23801 37.66359 DYNA EXTERN> -154.87523 -476.39749 0.00000 -277.10008 0.00000 DYNA PRESS> 0.00000 -450.62914 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 -406.15218 250.27448 -656.42667 303.11395 DYNA PROP> 21.69770 -403.80432 257.29192 2.34786 257.38783 DYNA INTERN> 82.63265 101.96028 0.00000 36.90437 33.27886 DYNA EXTERN> -154.85093 -476.76147 0.00000 -279.59043 0.00000 DYNA PRESS> 0.00000 -171.59189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.88063 245.06844 -650.94907 296.80878 AVER PROP> 21.58712 -403.44146 252.39093 2.43917 234.34507 AVER INTERN> 85.48189 109.28117 0.00000 32.22477 34.85744 AVER EXTERN> -157.43947 -483.72183 0.00000 -271.63306 0.00000 AVER PRESS> 0.00000 -156.23005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1714.00000 0.44431 8.66131 8.95425 10.48993 FLUC PROP> 0.72030 0.11319 8.36785 0.47149 262.72340 FLUC INTERN> 6.62401 6.79009 0.00000 3.27971 3.85001 FLUC EXTERN> 6.44505 6.41234 0.00000 3.21036 0.00000 FLUC PRESS> 0.00000 175.14894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.89387899E-04 -2.89387899E-04 E AT STEP 0 : -403.29662 -403.29662 CORR. COEFFICIENT : -0.73802860 -0.73802860 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15218 250.27448 -656.42667 303.11395 DYNA PROP> 21.69770 -405.34289 257.29192 0.80929 257.38783 DYNA INTERN> 82.63265 101.96028 0.00000 36.90437 33.27886 DYNA EXTERN> -154.85093 -476.76147 0.00000 -279.59043 0.00000 DYNA PRESS> 0.00000 -171.59189 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 -406.02623 240.57340 -646.59963 291.36472 DYNA PROP> 20.94988 -403.72316 247.40840 2.30307 -83.80031 DYNA INTERN> 90.70414 99.12153 0.00000 35.07417 34.92185 DYNA EXTERN> -158.49608 -466.84769 0.00000 -281.07755 0.00000 DYNA PRESS> 0.00000 55.86687 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 -405.92842 244.52480 -650.45323 296.15037 DYNA PROP> 21.31108 -403.76774 251.46491 2.16069 546.41564 DYNA INTERN> 87.95655 116.49160 0.00000 27.21269 33.40680 DYNA EXTERN> -158.01330 -476.78350 0.00000 -280.72406 0.00000 DYNA PRESS> 0.00000 -364.27709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92842 244.52480 -650.45323 296.15037 DYNA PROP> 21.31108 -406.20570 251.46491 -0.27727 546.41564 DYNA INTERN> 87.95655 116.49160 0.00000 27.21269 33.40680 DYNA EXTERN> -158.01330 -476.78350 0.00000 -280.72406 0.00000 DYNA PRESS> 0.00000 -364.27709 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 -406.20099 245.62693 -651.82792 297.48518 DYNA PROP> 20.38200 -403.49808 251.94293 2.70292 71.25661 DYNA INTERN> 77.78735 102.72474 0.00000 36.15555 34.91348 DYNA EXTERN> -145.67658 -480.34169 0.00000 -277.39079 0.00000 DYNA PRESS> 0.00000 -47.50440 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 -406.13921 257.58486 -663.72407 311.96774 DYNA PROP> 20.37958 -403.47524 264.25980 2.66396 588.72793 DYNA INTERN> 76.82728 105.40733 0.00000 35.97474 31.93803 DYNA EXTERN> -157.16556 -484.88546 0.00000 -271.82043 0.00000 DYNA PRESS> 0.00000 -392.48529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.13921 257.58486 -663.72407 311.96774 DYNA PROP> 20.37958 -405.74484 264.25980 0.39437 588.72793 DYNA INTERN> 76.82728 105.40733 0.00000 35.97474 31.93803 DYNA EXTERN> -157.16556 -484.88546 0.00000 -271.82043 0.00000 DYNA PRESS> 0.00000 -392.48529 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 -405.65434 245.90666 -651.56100 297.82397 DYNA PROP> 21.74775 -403.53959 253.00363 2.11475 323.34598 DYNA INTERN> 92.38327 99.79160 0.00000 27.48508 36.83297 DYNA EXTERN> -160.81150 -474.08306 0.00000 -273.15935 0.00000 DYNA PRESS> 0.00000 -215.56399 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 -405.52207 236.66143 -642.18350 286.62683 DYNA PROP> 21.16157 -403.58220 243.71484 1.93988 -93.51586 DYNA INTERN> 83.24125 110.32918 0.00000 32.73015 38.36659 DYNA EXTERN> -147.06998 -488.86069 0.00000 -270.92000 0.00000 DYNA PRESS> 0.00000 62.34390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52207 236.66143 -642.18350 286.62683 DYNA PROP> 21.16157 -403.85943 243.71484 1.66265 -93.51586 DYNA INTERN> 83.24125 110.32918 0.00000 32.73015 38.36659 DYNA EXTERN> -147.06998 -488.86069 0.00000 -270.92000 0.00000 DYNA PRESS> 0.00000 62.34390 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 -405.85346 241.79308 -647.64654 292.84191 DYNA PROP> 20.37874 -403.39778 248.49501 2.45568 330.87286 DYNA INTERN> 77.27176 107.07854 0.00000 38.39701 39.15314 DYNA EXTERN> -156.38387 -482.80273 0.00000 -270.36038 0.00000 DYNA PRESS> 0.00000 -220.58191 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 -405.81497 242.67292 -648.48788 293.90750 DYNA PROP> 20.81332 -403.37314 249.34943 2.44183 219.70511 DYNA INTERN> 81.20707 97.44529 0.00000 38.52166 35.89594 DYNA EXTERN> -168.37403 -462.02646 0.00000 -271.15735 0.00000 DYNA PRESS> 0.00000 -146.47008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.81497 242.67292 -648.48788 293.90750 DYNA PROP> 20.81332 -403.99823 249.34943 1.81674 219.70511 DYNA INTERN> 81.20707 97.44529 0.00000 38.52166 35.89594 DYNA EXTERN> -168.37403 -462.02646 0.00000 -271.15735 0.00000 DYNA PRESS> 0.00000 -146.47008 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 -406.18749 265.95425 -672.14174 322.10413 DYNA PROP> 20.13033 -403.23852 272.42827 2.94897 314.61771 DYNA INTERN> 75.18518 107.67184 0.00000 31.32067 29.87201 DYNA EXTERN> -171.90824 -475.58093 0.00000 -268.70227 0.00000 DYNA PRESS> 0.00000 -209.74514 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 -404.82749 222.41244 -627.23992 269.36951 DYNA PROP> 23.14983 -403.41851 230.38208 1.40897 324.26077 DYNA INTERN> 91.09070 117.38954 0.00000 35.04713 36.32484 DYNA EXTERN> -157.34856 -477.47510 0.00000 -272.26848 0.00000 DYNA PRESS> 0.00000 -216.17385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.81923 242.59917 -648.41840 293.81819 AVER PROP> 21.00568 -403.53025 249.46548 2.28897 268.20437 AVER INTERN> 82.69444 108.25558 0.00000 34.17295 33.29398 AVER EXTERN> -156.62699 -476.01778 0.00000 -274.19058 0.00000 AVER PRESS> 0.00000 -178.80291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1716.00000 0.43971 8.78672 9.06343 10.64183 FLUC PROP> 0.70870 0.16232 8.53557 0.44951 248.84313 FLUC INTERN> 6.58027 7.13858 0.00000 4.51133 3.95754 FLUC EXTERN> 6.80846 7.40521 0.00000 4.50552 0.00000 FLUC PRESS> 0.00000 165.89542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.75286847E-04 4.75286847E-04 E AT STEP 0 : -403.76813 -403.76813 CORR. COEFFICIENT : 0.84527596 0.84527596 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.82749 222.41244 -627.23992 269.36951 DYNA PROP> 23.14983 -400.80352 230.38208 4.02397 324.26077 DYNA INTERN> 91.09070 117.38954 0.00000 35.04713 36.32484 DYNA EXTERN> -157.34856 -477.47510 0.00000 -272.26848 0.00000 DYNA PRESS> 0.00000 -216.17385 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 -406.09829 251.63659 -657.73488 304.76364 DYNA PROP> 20.84586 -403.52978 258.47148 2.56851 535.78949 DYNA INTERN> 85.32463 100.05199 0.00000 32.95895 34.30367 DYNA EXTERN> -159.85319 -477.07131 0.00000 -273.44961 0.00000 DYNA PRESS> 0.00000 -357.19299 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 -405.36054 228.31803 -633.67857 276.52192 DYNA PROP> 22.14519 -403.52766 235.78643 1.83288 362.97699 DYNA INTERN> 91.34377 114.40165 0.00000 33.02558 36.64129 DYNA EXTERN> -160.53088 -474.34395 0.00000 -274.21602 0.00000 DYNA PRESS> 0.00000 -241.98466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.36054 228.31803 -633.67857 276.52192 DYNA PROP> 22.14519 -401.75514 235.78643 3.60540 362.97699 DYNA INTERN> 91.34377 114.40165 0.00000 33.02558 36.64129 DYNA EXTERN> -160.53088 -474.34395 0.00000 -274.21602 0.00000 DYNA PRESS> 0.00000 -241.98466 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 -405.49633 221.72025 -627.21657 268.53118 DYNA PROP> 22.46487 -403.42616 229.11594 2.07016 58.76427 DYNA INTERN> 98.25624 108.87167 0.00000 33.63043 31.85629 DYNA EXTERN> -158.45267 -471.81768 0.00000 -269.56084 0.00000 DYNA PRESS> 0.00000 -39.17618 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 -405.23441 244.81268 -650.04710 296.49903 DYNA PROP> 22.56902 -403.45195 252.58064 1.78246 100.24828 DYNA INTERN> 89.71308 99.92444 0.00000 30.79608 37.76129 DYNA EXTERN> -165.96571 -470.09553 0.00000 -272.18075 0.00000 DYNA PRESS> 0.00000 -66.83219 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> 858400 1716.80000 -405.23441 244.81268 -650.04710 296.49903 DYNA PROP> 22.56902 -405.21971 252.58064 0.01471 100.24828 DYNA INTERN> 89.71308 99.92444 0.00000 30.79608 37.76129 DYNA EXTERN> -165.96571 -470.09553 0.00000 -272.18075 0.00000 DYNA PRESS> 0.00000 -66.83219 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 -406.24018 259.35605 -665.59623 314.11288 DYNA PROP> 21.19211 -403.54970 266.40384 2.69048 576.68906 DYNA INTERN> 88.32717 104.05437 0.00000 26.78869 27.09062 DYNA EXTERN> -164.33193 -473.22966 0.00000 -274.29550 0.00000 DYNA PRESS> 0.00000 -384.45937 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 -405.53766 237.23514 -642.77280 287.32167 DYNA PROP> 22.56106 -403.63129 244.95664 1.90638 -349.53908 DYNA INTERN> 77.98691 118.06142 0.00000 36.32355 31.13344 DYNA EXTERN> -154.16218 -476.13720 0.00000 -275.97873 0.00000 DYNA PRESS> 0.00000 233.02605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.53766 237.23514 -642.77280 287.32167 DYNA PROP> 22.56106 -402.38528 244.95664 3.15238 -349.53908 DYNA INTERN> 77.98691 118.06142 0.00000 36.32355 31.13344 DYNA EXTERN> -154.16218 -476.13720 0.00000 -275.97873 0.00000 DYNA PRESS> 0.00000 233.02605 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 -405.96315 241.24505 -647.20820 292.17818 DYNA PROP> 21.46005 -403.53683 248.51110 2.42631 -250.71540 DYNA INTERN> 70.74663 114.99737 0.00000 32.95657 36.93300 DYNA EXTERN> -151.55599 -476.08288 0.00000 -275.20290 0.00000 DYNA PRESS> 0.00000 167.14360 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 -405.92176 252.87299 -658.79475 306.26108 DYNA PROP> 21.42180 -403.33461 260.16191 2.58715 755.62449 DYNA INTERN> 82.92934 106.33189 0.00000 33.37692 33.48502 DYNA EXTERN> -163.12412 -478.58709 0.00000 -273.20673 0.00000 DYNA PRESS> 0.00000 -503.74966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92176 252.87299 -658.79475 306.26108 DYNA PROP> 21.42180 -403.04607 260.16191 2.87569 755.62449 DYNA INTERN> 82.92934 106.33189 0.00000 33.37692 33.48502 DYNA EXTERN> -163.12412 -478.58709 0.00000 -273.20673 0.00000 DYNA PRESS> 0.00000 -503.74966 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 -406.33632 257.40247 -663.73880 311.74685 DYNA PROP> 20.87481 -403.50391 264.23079 2.83241 197.49905 DYNA INTERN> 76.00682 95.17289 0.00000 36.27847 33.61420 DYNA EXTERN> -150.99664 -477.75196 0.00000 -276.06257 0.00000 DYNA PRESS> 0.00000 -131.66603 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 -405.30404 235.46678 -640.77082 285.17996 DYNA PROP> 22.65225 -403.46941 243.45110 1.83463 213.51899 DYNA INTERN> 88.56863 107.46221 0.00000 36.61709 34.80228 DYNA EXTERN> -159.16340 -478.23477 0.00000 -270.82285 0.00000 DYNA PRESS> 0.00000 -142.34599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.87646 243.99692 -649.87338 295.51104 AVER PROP> 21.60335 -403.48314 251.17739 2.39332 249.80603 AVER INTERN> 83.49541 107.60823 0.00000 33.22666 33.86085 AVER EXTERN> -156.65047 -478.32620 0.00000 -273.08785 0.00000 AVER PRESS> 0.00000 -166.53735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1718.00000 0.43324 8.89675 9.18135 10.77508 FLUC PROP> 0.72220 0.09055 8.65747 0.46717 254.51902 FLUC INTERN> 6.59195 6.72210 0.00000 3.63090 3.65491 FLUC EXTERN> 7.02718 5.41882 0.00000 2.12088 0.00000 FLUC PRESS> 0.00000 169.67934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.98221760E-05 -2.98221760E-05 E AT STEP 0 : -403.46821 -403.46821 CORR. COEFFICIENT : -9.50787236E-02 -9.50787236E-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> 859000 1718.00000 -405.30404 235.46678 -640.77082 285.17996 DYNA PROP> 22.65225 -402.24744 243.45110 3.05660 213.51899 DYNA INTERN> 88.56863 107.46221 0.00000 36.61709 34.80228 DYNA EXTERN> -159.16340 -478.23477 0.00000 -270.82285 0.00000 DYNA PRESS> 0.00000 -142.34599 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 -405.23844 239.66265 -644.90109 290.26169 DYNA PROP> 23.18075 -403.55513 247.74033 1.68331 -5.22914 DYNA INTERN> 89.24908 110.00215 0.00000 33.90776 34.36229 DYNA EXTERN> -150.45959 -487.15247 0.00000 -274.81032 0.00000 DYNA PRESS> 0.00000 3.48609 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 -406.02146 257.03296 -663.05442 311.29933 DYNA PROP> 21.26745 -403.47429 263.98838 2.54717 -42.85435 DYNA INTERN> 77.99925 108.77695 0.00000 27.20591 29.11676 DYNA EXTERN> -151.31825 -478.62695 0.00000 -276.20809 0.00000 DYNA PRESS> 0.00000 28.56957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.02146 257.03296 -663.05442 311.29933 DYNA PROP> 21.26745 -407.28948 263.98838 -1.26802 -42.85435 DYNA INTERN> 77.99925 108.77695 0.00000 27.20591 29.11676 DYNA EXTERN> -151.31825 -478.62695 0.00000 -276.20809 0.00000 DYNA PRESS> 0.00000 28.56957 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 -405.71287 244.09016 -649.80303 295.62396 DYNA PROP> 21.63408 -403.47021 251.28139 2.24266 467.28678 DYNA INTERN> 80.32842 110.48913 0.00000 31.67296 36.17909 DYNA EXTERN> -162.36902 -471.97193 0.00000 -274.13169 0.00000 DYNA PRESS> 0.00000 -311.52452 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 -406.14941 242.68737 -648.83678 293.92501 DYNA PROP> 19.91816 -403.47902 249.19261 2.67039 350.15768 DYNA INTERN> 72.78730 121.52009 0.00000 28.67153 33.19584 DYNA EXTERN> -166.53784 -462.61910 0.00000 -275.85460 0.00000 DYNA PRESS> 0.00000 -233.43845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.14941 242.68737 -648.83678 293.92501 DYNA PROP> 19.91816 -404.54928 249.19261 1.60013 350.15768 DYNA INTERN> 72.78730 121.52009 0.00000 28.67153 33.19584 DYNA EXTERN> -166.53784 -462.61910 0.00000 -275.85460 0.00000 DYNA PRESS> 0.00000 -233.43845 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 -406.17562 258.69663 -664.87225 313.31424 DYNA PROP> 19.70337 -403.49376 265.12569 2.68186 203.95322 DYNA INTERN> 66.17731 115.96327 0.00000 32.09417 29.24755 DYNA EXTERN> -162.80432 -472.82260 0.00000 -272.72763 0.00000 DYNA PRESS> 0.00000 -135.96881 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 -405.96464 244.58647 -650.55112 296.22506 DYNA PROP> 20.87661 -403.47058 251.37501 2.49406 85.13357 DYNA INTERN> 82.52551 96.38156 0.00000 43.26680 26.38098 DYNA EXTERN> -150.13602 -476.50967 0.00000 -272.46028 0.00000 DYNA PRESS> 0.00000 -56.75572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.96464 244.58647 -650.55112 296.22506 DYNA PROP> 20.87661 -403.42196 251.37501 2.54269 85.13357 DYNA INTERN> 82.52551 96.38156 0.00000 43.26680 26.38098 DYNA EXTERN> -150.13602 -476.50967 0.00000 -272.46028 0.00000 DYNA PRESS> 0.00000 -56.75572 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 -405.79800 254.05546 -659.85345 307.69319 DYNA PROP> 21.51684 -403.47517 261.08522 2.32283 362.19368 DYNA INTERN> 86.76294 105.02184 0.00000 30.28093 34.05830 DYNA EXTERN> -156.01527 -490.93045 0.00000 -269.03174 0.00000 DYNA PRESS> 0.00000 -241.46245 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 -405.56766 251.13329 -656.70095 304.15408 DYNA PROP> 21.06579 -403.40661 258.05901 2.16105 203.68046 DYNA INTERN> 85.72308 102.65185 0.00000 33.37003 29.76934 DYNA EXTERN> -165.39687 -471.93684 0.00000 -270.88155 0.00000 DYNA PRESS> 0.00000 -135.78697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56766 251.13329 -656.70095 304.15408 DYNA PROP> 21.06579 -404.93422 258.05901 0.63344 203.68046 DYNA INTERN> 85.72308 102.65185 0.00000 33.37003 29.76934 DYNA EXTERN> -165.39687 -471.93684 0.00000 -270.88155 0.00000 DYNA PRESS> 0.00000 -135.78697 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 -405.95403 256.12264 -662.07667 310.19681 DYNA PROP> 20.60420 -403.40513 262.70060 2.54891 134.14052 DYNA INTERN> 73.47309 105.83624 0.00000 38.74168 31.16453 DYNA EXTERN> -156.90879 -485.27743 0.00000 -269.10599 0.00000 DYNA PRESS> 0.00000 -89.42701 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 -404.88569 224.58769 -629.47338 272.00401 DYNA PROP> 22.39714 -403.50207 232.37730 1.38362 441.22301 DYNA INTERN> 89.23707 114.12012 0.00000 41.88608 36.86501 DYNA EXTERN> -167.68572 -472.30655 0.00000 -271.58940 0.00000 DYNA PRESS> 0.00000 -294.14867 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.77170 244.59200 -650.36371 296.23176 AVER PROP> 21.17629 -403.44170 251.58166 2.33001 262.91242 AVER INTERN> 81.11419 109.03798 0.00000 33.79103 34.37811 AVER EXTERN> -158.12462 -477.99199 0.00000 -272.56841 0.00000 AVER PRESS> 0.00000 -175.27494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1720.00000 0.35872 9.26576 9.47797 11.22200 FLUC PROP> 0.66470 0.06017 9.03635 0.38202 240.57047 FLUC INTERN> 6.42099 6.31917 0.00000 4.04852 4.01038 FLUC EXTERN> 6.93954 7.88676 0.00000 2.71025 0.00000 FLUC PRESS> 0.00000 160.38031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.56509456E-05 4.56509456E-05 E AT STEP 0 : -403.46455 -403.46455 CORR. COEFFICIENT : 0.21902296 0.21902296 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88569 224.58769 -629.47338 272.00401 DYNA PROP> 22.39714 -401.30692 232.37730 3.57877 441.22301 DYNA INTERN> 89.23707 114.12012 0.00000 41.88608 36.86501 DYNA EXTERN> -167.68572 -472.30655 0.00000 -271.58940 0.00000 DYNA PRESS> 0.00000 -294.14867 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 -406.11476 253.56583 -659.68059 307.10019 DYNA PROP> 20.61735 -403.41891 260.43008 2.69586 432.38565 DYNA INTERN> 72.21352 108.18494 0.00000 39.66090 36.68997 DYNA EXTERN> -149.12833 -496.67145 0.00000 -270.63013 0.00000 DYNA PRESS> 0.00000 -288.25710 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 -405.42000 233.95813 -639.37813 283.35280 DYNA PROP> 21.48257 -403.34764 241.42412 2.07236 242.75988 DYNA INTERN> 81.96822 114.02211 0.00000 36.15199 39.33246 DYNA EXTERN> -165.50820 -474.83745 0.00000 -270.50726 0.00000 DYNA PRESS> 0.00000 -161.83992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.42000 233.95813 -639.37813 283.35280 DYNA PROP> 21.48257 -401.86442 241.42412 3.55558 242.75988 DYNA INTERN> 81.96822 114.02211 0.00000 36.15199 39.33246 DYNA EXTERN> -165.50820 -474.83745 0.00000 -270.50726 0.00000 DYNA PRESS> 0.00000 -161.83992 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 -405.69585 239.21917 -644.91502 289.72458 DYNA PROP> 21.75599 -403.40659 246.42848 2.28925 -74.48548 DYNA INTERN> 86.05122 99.44026 0.00000 38.34058 37.43271 DYNA EXTERN> -147.06107 -489.52976 0.00000 -269.58896 0.00000 DYNA PRESS> 0.00000 49.65699 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 -405.44143 235.76829 -641.20972 285.54513 DYNA PROP> 21.34894 -403.33240 242.88937 2.10903 -641.39645 DYNA INTERN> 85.08312 111.31141 0.00000 31.73239 34.80294 DYNA EXTERN> -161.35487 -476.08721 0.00000 -266.69751 0.00000 DYNA PRESS> 0.00000 427.59763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.44143 235.76829 -641.20972 285.54513 DYNA PROP> 21.34894 -403.60495 242.88937 1.83648 -641.39645 DYNA INTERN> 85.08312 111.31141 0.00000 31.73239 34.80294 DYNA EXTERN> -161.35487 -476.08721 0.00000 -266.69751 0.00000 DYNA PRESS> 0.00000 427.59763 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 -405.24459 249.97094 -655.21553 302.74633 DYNA PROP> 21.86693 -403.43289 257.37423 1.81169 658.17340 DYNA INTERN> 88.33080 109.17185 0.00000 32.61290 35.59980 DYNA EXTERN> -168.05835 -481.31988 0.00000 -271.55265 0.00000 DYNA PRESS> 0.00000 -438.78227 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 -405.14534 237.29218 -642.43752 287.39075 DYNA PROP> 22.34961 -403.42130 244.83884 1.72404 671.24326 DYNA INTERN> 88.97887 115.71780 0.00000 33.55789 36.70514 DYNA EXTERN> -162.89054 -483.23644 0.00000 -271.27025 0.00000 DYNA PRESS> 0.00000 -447.49551 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> 860600 1721.20000 -405.14534 237.29218 -642.43752 287.39075 DYNA PROP> 22.34961 -402.37256 244.83884 2.77278 671.24326 DYNA INTERN> 88.97887 115.71780 0.00000 33.55789 36.70514 DYNA EXTERN> -162.89054 -483.23644 0.00000 -271.27025 0.00000 DYNA PRESS> 0.00000 -447.49551 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 -404.79058 228.60478 -633.39536 276.86922 DYNA PROP> 22.10484 -403.21427 236.22327 1.57631 416.81213 DYNA INTERN> 84.48098 110.93866 0.00000 38.72642 41.32048 DYNA EXTERN> -161.00617 -481.38938 0.00000 -266.46635 0.00000 DYNA PRESS> 0.00000 -277.87475 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 -404.99452 243.76193 -648.75645 295.22643 DYNA PROP> 21.90059 -403.44493 251.35957 1.54959 369.45109 DYNA INTERN> 90.01316 104.90291 0.00000 32.16692 27.94505 DYNA EXTERN> -160.52154 -474.28292 0.00000 -268.98003 0.00000 DYNA PRESS> 0.00000 -246.30073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99452 243.76193 -648.75645 295.22643 DYNA PROP> 21.90059 -404.06313 251.35957 0.93139 369.45109 DYNA INTERN> 90.01316 104.90291 0.00000 32.16692 27.94505 DYNA EXTERN> -160.52154 -474.28292 0.00000 -268.98003 0.00000 DYNA PRESS> 0.00000 -246.30073 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 -405.32870 223.96079 -629.28949 271.24476 DYNA PROP> 21.91379 -403.27464 231.16934 2.05406 246.44522 DYNA INTERN> 89.57405 109.61005 0.00000 35.25521 44.27559 DYNA EXTERN> -157.39662 -478.98589 0.00000 -271.62189 0.00000 DYNA PRESS> 0.00000 -164.29681 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 -405.74509 248.25644 -654.00154 300.66985 DYNA PROP> 21.28223 -403.34335 255.26045 2.40175 508.77670 DYNA INTERN> 93.55390 97.08500 0.00000 37.98948 27.69545 DYNA EXTERN> -157.03916 -477.40421 0.00000 -275.88200 0.00000 DYNA PRESS> 0.00000 -339.18447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.70203 245.37413 -651.07615 297.17901 AVER PROP> 21.28675 -403.36423 252.38557 2.33779 232.26379 AVER INTERN> 81.26296 108.07779 0.00000 35.24824 35.08974 AVER EXTERN> -157.96570 -483.04619 0.00000 -269.74300 0.00000 AVER PRESS> 0.00000 -154.84252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1722.00000 0.41100 8.53923 8.80683 10.34208 FLUC PROP> 0.69556 0.07057 8.27830 0.44617 281.71500 FLUC INTERN> 6.81145 6.58140 0.00000 3.85096 4.05715 FLUC EXTERN> 6.65513 6.69743 0.00000 1.88944 0.00000 FLUC PRESS> 0.00000 187.81000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.02323736E-06 8.02323736E-06 E AT STEP 0 : -403.36825 -403.36825 CORR. COEFFICIENT : 3.28179804E-02 3.28179804E-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> 861000 1722.00000 -405.74509 248.25644 -654.00154 300.66985 DYNA PROP> 21.28223 -402.12926 255.26045 3.61584 508.77670 DYNA INTERN> 93.55390 97.08500 0.00000 37.98948 27.69545 DYNA EXTERN> -157.03916 -477.40421 0.00000 -275.88200 0.00000 DYNA PRESS> 0.00000 -339.18447 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 -405.98784 249.11764 -655.10548 301.71288 DYNA PROP> 21.10660 -403.26510 255.92688 2.72273 201.43273 DYNA INTERN> 82.10759 110.44483 0.00000 28.97754 30.06295 DYNA EXTERN> -151.47562 -481.55997 0.00000 -273.66280 0.00000 DYNA PRESS> 0.00000 -134.28849 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 -405.82658 249.36363 -655.19020 302.01080 DYNA PROP> 21.00727 -403.44150 256.38633 2.38508 124.92148 DYNA INTERN> 79.09325 112.96026 0.00000 34.05508 35.48441 DYNA EXTERN> -160.74717 -480.51910 0.00000 -275.51694 0.00000 DYNA PRESS> 0.00000 -83.28099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82658 249.36363 -655.19020 302.01080 DYNA PROP> 21.00727 -402.05424 256.38633 3.77234 124.92148 DYNA INTERN> 79.09325 112.96026 0.00000 34.05508 35.48441 DYNA EXTERN> -160.74717 -480.51910 0.00000 -275.51694 0.00000 DYNA PRESS> 0.00000 -83.28099 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 -406.25958 241.89898 -648.15856 292.97017 DYNA PROP> 20.95423 -403.48793 248.52687 2.77165 248.02083 DYNA INTERN> 84.24250 106.56081 0.00000 35.94714 31.81994 DYNA EXTERN> -157.90646 -471.35336 0.00000 -277.46914 0.00000 DYNA PRESS> 0.00000 -165.34722 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 -405.36676 234.50687 -639.87363 284.01739 DYNA PROP> 22.71341 -403.77498 242.07711 1.59178 293.83353 DYNA INTERN> 83.85853 112.90701 0.00000 30.16360 42.34497 DYNA EXTERN> -152.89790 -477.16329 0.00000 -279.08655 0.00000 DYNA PRESS> 0.00000 -195.88902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.36676 234.50687 -639.87363 284.01739 DYNA PROP> 22.71341 -402.82650 242.07711 2.54026 293.83353 DYNA INTERN> 83.85853 112.90701 0.00000 30.16360 42.34497 DYNA EXTERN> -152.89790 -477.16329 0.00000 -279.08655 0.00000 DYNA PRESS> 0.00000 -195.88902 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 -406.16530 243.12481 -649.29011 294.45480 DYNA PROP> 21.59914 -403.60603 250.05764 2.55927 560.97371 DYNA INTERN> 84.98260 114.23080 0.00000 34.65138 35.79395 DYNA EXTERN> -164.16682 -473.31805 0.00000 -281.46397 0.00000 DYNA PRESS> 0.00000 -373.98247 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 -405.22266 227.81115 -633.03381 275.90803 DYNA PROP> 22.63881 -403.72661 235.61445 1.49605 659.26793 DYNA INTERN> 93.23790 113.92583 0.00000 29.45233 38.64227 DYNA EXTERN> -157.28649 -470.21425 0.00000 -280.79139 0.00000 DYNA PRESS> 0.00000 -439.51196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22266 227.81115 -633.03381 275.90803 DYNA PROP> 22.63881 -400.79828 235.61445 4.42438 659.26793 DYNA INTERN> 93.23790 113.92583 0.00000 29.45233 38.64227 DYNA EXTERN> -157.28649 -470.21425 0.00000 -280.79139 0.00000 DYNA PRESS> 0.00000 -439.51196 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 -406.35500 248.62845 -654.98345 301.12040 DYNA PROP> 20.46639 -403.46681 255.17354 2.88819 -157.30518 DYNA INTERN> 75.82013 107.81911 0.00000 31.24334 31.52614 DYNA EXTERN> -148.17237 -476.99494 0.00000 -276.22486 0.00000 DYNA PRESS> 0.00000 104.87012 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 -405.43448 234.65875 -640.09323 284.20133 DYNA PROP> 22.56473 -403.55470 242.24036 1.87978 -11.46759 DYNA INTERN> 93.07051 110.90790 0.00000 34.24545 30.47992 DYNA EXTERN> -150.61661 -486.71939 0.00000 -271.46102 0.00000 DYNA PRESS> 0.00000 7.64506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43448 234.65875 -640.09323 284.20133 DYNA PROP> 22.56473 -404.06677 242.24036 1.36770 -11.46759 DYNA INTERN> 93.07051 110.90790 0.00000 34.24545 30.47992 DYNA EXTERN> -150.61661 -486.71939 0.00000 -271.46102 0.00000 DYNA PRESS> 0.00000 7.64506 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 -405.88645 249.16755 -655.05400 301.77332 DYNA PROP> 20.65559 -403.59199 256.31878 2.29446 335.89785 DYNA INTERN> 78.99075 110.79634 0.00000 34.83216 40.63340 DYNA EXTERN> -152.04765 -492.80453 0.00000 -275.45448 0.00000 DYNA PRESS> 0.00000 -223.93190 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 -405.68587 229.96218 -635.64805 278.51319 DYNA PROP> 21.32689 -403.49664 237.22738 2.18923 109.53382 DYNA INTERN> 82.54391 102.98613 0.00000 39.42350 43.86288 DYNA EXTERN> -142.23317 -487.02857 0.00000 -275.20273 0.00000 DYNA PRESS> 0.00000 -73.02255 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 1724.00000 -405.90088 244.45299 -650.35386 296.06339 AVER PROP> 21.33741 -403.54730 251.51403 2.35357 264.89559 AVER INTERN> 82.35286 110.44036 0.00000 32.06936 32.99710 AVER EXTERN> -156.93279 -474.61584 0.00000 -276.66492 0.00000 AVER PRESS> 0.00000 -176.59706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1724.00000 0.42087 8.47234 8.75208 10.26107 FLUC PROP> 0.70937 0.10712 8.20658 0.45132 239.87433 FLUC INTERN> 6.48839 6.65316 0.00000 3.51897 3.91869 FLUC EXTERN> 6.43965 7.00769 0.00000 2.80649 0.00000 FLUC PRESS> 0.00000 159.91622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27913323E-04 -1.27913323E-04 E AT STEP 0 : -403.48328 -403.48328 CORR. COEFFICIENT : -0.34472481 -0.34472481 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.68587 229.96218 -635.64805 278.51319 DYNA PROP> 21.32689 -401.98552 237.22738 3.70035 109.53382 DYNA INTERN> 82.54391 102.98613 0.00000 39.42350 43.86288 DYNA EXTERN> -142.23317 -487.02857 0.00000 -275.20273 0.00000 DYNA PRESS> 0.00000 -73.02255 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 -405.47728 228.94083 -634.41811 277.27621 DYNA PROP> 21.72144 -403.50654 236.23231 1.97074 290.51166 DYNA INTERN> 78.38951 115.24226 0.00000 34.23789 40.46150 DYNA EXTERN> -151.68892 -477.73750 0.00000 -273.32284 0.00000 DYNA PRESS> 0.00000 -193.67444 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 -405.92181 249.89534 -655.81715 302.65476 DYNA PROP> 21.10800 -403.50912 256.84653 2.41268 78.65277 DYNA INTERN> 79.30885 102.78889 0.00000 36.71264 33.03860 DYNA EXTERN> -153.22249 -483.09943 0.00000 -271.34421 0.00000 DYNA PRESS> 0.00000 -52.43518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92181 249.89534 -655.81715 302.65476 DYNA PROP> 21.10800 -406.45328 256.84653 -0.53147 78.65277 DYNA INTERN> 79.30885 102.78889 0.00000 36.71264 33.03860 DYNA EXTERN> -153.22249 -483.09943 0.00000 -271.34421 0.00000 DYNA PRESS> 0.00000 -52.43518 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 -405.20763 237.61102 -642.81865 287.77691 DYNA PROP> 22.27798 -403.37481 245.03100 1.83282 354.09654 DYNA INTERN> 87.32984 112.80747 0.00000 35.11910 36.92369 DYNA EXTERN> -163.11476 -478.10522 0.00000 -273.77878 0.00000 DYNA PRESS> 0.00000 -236.06436 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 -405.79196 235.16261 -640.95457 284.81157 DYNA PROP> 21.70384 -403.48146 242.21826 2.31049 309.41568 DYNA INTERN> 88.38051 106.89822 0.00000 35.12634 33.21167 DYNA EXTERN> -154.96483 -472.54570 0.00000 -277.06078 0.00000 DYNA PRESS> 0.00000 -206.27712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79196 235.16261 -640.95457 284.81157 DYNA PROP> 21.70384 -403.69209 242.21826 2.09987 309.41568 DYNA INTERN> 88.38051 106.89822 0.00000 35.12634 33.21167 DYNA EXTERN> -154.96483 -472.54570 0.00000 -277.06078 0.00000 DYNA PRESS> 0.00000 -206.27712 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 -405.78669 245.14823 -650.93492 296.90542 DYNA PROP> 21.62855 -403.27176 252.06952 2.51493 363.36089 DYNA INTERN> 91.77249 98.32917 0.00000 38.56152 33.10265 DYNA EXTERN> -162.63743 -474.76505 0.00000 -275.29826 0.00000 DYNA PRESS> 0.00000 -242.24059 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 -405.81598 250.90240 -656.71838 303.87444 DYNA PROP> 21.13677 -403.12670 257.70048 2.68927 -257.60592 DYNA INTERN> 82.86153 100.67385 0.00000 38.89368 33.29221 DYNA EXTERN> -159.03396 -480.42772 0.00000 -272.97796 0.00000 DYNA PRESS> 0.00000 171.73728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.81598 250.90240 -656.71838 303.87444 DYNA PROP> 21.13677 -403.87142 257.70048 1.94456 -257.60592 DYNA INTERN> 82.86153 100.67385 0.00000 38.89368 33.29221 DYNA EXTERN> -159.03396 -480.42772 0.00000 -272.97796 0.00000 DYNA PRESS> 0.00000 171.73728 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 -405.73037 243.82914 -649.55951 295.30783 DYNA PROP> 21.52011 -403.28696 250.92947 2.44341 201.41216 DYNA INTERN> 87.62330 109.91170 0.00000 31.33615 36.47601 DYNA EXTERN> -154.96384 -485.83110 0.00000 -274.11172 0.00000 DYNA PRESS> 0.00000 -134.27477 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 -405.41780 246.43810 -651.85590 298.46761 DYNA PROP> 21.37108 -403.23320 253.71635 2.18459 -41.41702 DYNA INTERN> 75.48835 113.18415 0.00000 33.77701 28.68599 DYNA EXTERN> -149.81758 -483.91571 0.00000 -269.25811 0.00000 DYNA PRESS> 0.00000 27.61135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41780 246.43810 -651.85590 298.46761 DYNA PROP> 21.37108 -405.41034 253.71635 0.00746 -41.41702 DYNA INTERN> 75.48835 113.18415 0.00000 33.77701 28.68599 DYNA EXTERN> -149.81758 -483.91571 0.00000 -269.25811 0.00000 DYNA PRESS> 0.00000 27.61135 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 -405.65459 254.58317 -660.23776 308.33232 DYNA PROP> 21.15814 -403.13939 261.33419 2.51520 442.53615 DYNA INTERN> 88.05981 104.02792 0.00000 32.81766 27.72029 DYNA EXTERN> -164.42320 -479.87884 0.00000 -268.56140 0.00000 DYNA PRESS> 0.00000 -295.02410 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 -405.36625 243.06888 -648.43513 294.38706 DYNA PROP> 21.48354 -402.93896 250.09287 2.42729 59.79710 DYNA INTERN> 81.46867 113.90890 0.00000 27.28400 36.09048 DYNA EXTERN> -164.42550 -473.49813 0.00000 -269.26354 0.00000 DYNA PRESS> 0.00000 -39.86474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.65495 244.51180 -650.16675 296.13462 AVER PROP> 21.40296 -403.30160 251.57341 2.35335 245.42754 AVER INTERN> 83.00275 108.31975 0.00000 34.14082 34.24060 AVER EXTERN> -157.10240 -479.70453 0.00000 -273.06375 0.00000 AVER PRESS> 0.00000 -163.61836 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1726.00000 0.38751 8.35700 8.57366 10.12138 FLUC PROP> 0.61003 0.16607 8.14113 0.39162 278.72341 FLUC INTERN> 6.32656 6.67818 0.00000 3.94235 3.47047 FLUC EXTERN> 6.88362 6.99008 0.00000 2.98846 0.00000 FLUC PRESS> 0.00000 185.81561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.14964198E-04 5.14964198E-04 E AT STEP 0 : -403.55934 -403.55934 CORR. COEFFICIENT : 0.89514574 0.89514574 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.36625 243.06888 -648.43513 294.38706 DYNA PROP> 21.48354 -403.22701 250.09287 2.13923 59.79710 DYNA INTERN> 81.46867 113.90890 0.00000 27.28400 36.09048 DYNA EXTERN> -164.42550 -473.49813 0.00000 -269.26354 0.00000 DYNA PRESS> 0.00000 -39.86474 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 -404.93976 242.73192 -647.67168 293.97897 DYNA PROP> 21.41773 -403.12965 250.23186 1.81011 352.39328 DYNA INTERN> 77.13333 119.24741 0.00000 30.34780 35.79007 DYNA EXTERN> -160.47875 -478.15335 0.00000 -271.55820 0.00000 DYNA PRESS> 0.00000 -234.92886 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 -405.21651 234.97726 -640.19376 284.58709 DYNA PROP> 22.13121 -403.25835 242.48484 1.95816 660.07654 DYNA INTERN> 101.64213 104.38340 0.00000 38.88023 29.96212 DYNA EXTERN> -157.15119 -481.84238 0.00000 -276.06807 0.00000 DYNA PRESS> 0.00000 -440.05102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21651 234.97726 -640.19376 284.58709 DYNA PROP> 22.13121 -403.79997 242.48484 1.41653 660.07654 DYNA INTERN> 101.64213 104.38340 0.00000 38.88023 29.96212 DYNA EXTERN> -157.15119 -481.84238 0.00000 -276.06807 0.00000 DYNA PRESS> 0.00000 -440.05102 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 -405.71381 262.14610 -667.85991 317.49198 DYNA PROP> 21.54548 -403.29946 269.18600 2.41435 524.02496 DYNA INTERN> 88.45137 100.31216 0.00000 29.03057 30.56501 DYNA EXTERN> -158.34872 -484.85623 0.00000 -273.01406 0.00000 DYNA PRESS> 0.00000 -349.34997 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 -405.06315 252.77452 -657.83767 306.14181 DYNA PROP> 21.94979 -402.98227 260.02289 2.08089 -22.03756 DYNA INTERN> 80.99920 109.19414 0.00000 37.23538 34.22449 DYNA EXTERN> -163.14726 -488.91446 0.00000 -267.42916 0.00000 DYNA PRESS> 0.00000 14.69170 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06315 252.77452 -657.83767 306.14181 DYNA PROP> 21.94979 -402.81865 260.02289 2.24450 -22.03756 DYNA INTERN> 80.99920 109.19414 0.00000 37.23538 34.22449 DYNA EXTERN> -163.14726 -488.91446 0.00000 -267.42916 0.00000 DYNA PRESS> 0.00000 14.69170 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 -405.22611 236.96930 -642.19541 286.99970 DYNA PROP> 22.17499 -403.11631 244.31695 2.10980 52.90359 DYNA INTERN> 84.33699 110.90557 0.00000 38.90903 42.18936 DYNA EXTERN> -158.72422 -489.11745 0.00000 -270.69469 0.00000 DYNA PRESS> 0.00000 -35.26906 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 -405.37164 251.38177 -656.75341 304.45502 DYNA PROP> 21.66492 -403.00719 258.37229 2.36445 -57.94618 DYNA INTERN> 84.64599 111.86726 0.00000 31.82830 30.30772 DYNA EXTERN> -151.65919 -495.97423 0.00000 -267.76925 0.00000 DYNA PRESS> 0.00000 38.63078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.37164 251.38177 -656.75341 304.45502 DYNA PROP> 21.66492 -403.13780 258.37229 2.23383 -57.94618 DYNA INTERN> 84.64599 111.86726 0.00000 31.82830 30.30772 DYNA EXTERN> -151.65919 -495.97423 0.00000 -267.76925 0.00000 DYNA PRESS> 0.00000 38.63078 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 -406.00898 267.53392 -673.54289 324.01731 DYNA PROP> 20.56855 -402.88993 273.97861 3.11905 468.20992 DYNA INTERN> 80.75486 95.14044 0.00000 33.35230 28.42824 DYNA EXTERN> -156.24078 -489.81225 0.00000 -265.16570 0.00000 DYNA PRESS> 0.00000 -312.13995 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 -406.15700 248.87872 -655.03571 301.42351 DYNA PROP> 20.45068 -403.01379 255.39464 3.14321 401.36106 DYNA INTERN> 76.45042 111.00521 0.00000 34.69921 35.53436 DYNA EXTERN> -162.05946 -477.51828 0.00000 -273.14717 0.00000 DYNA PRESS> 0.00000 -267.57404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15700 248.87872 -655.03571 301.42351 DYNA PROP> 20.45068 -404.03068 255.39464 2.12631 401.36106 DYNA INTERN> 76.45042 111.00521 0.00000 34.69921 35.53436 DYNA EXTERN> -162.05946 -477.51828 0.00000 -273.14717 0.00000 DYNA PRESS> 0.00000 -267.57404 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 -405.94800 255.57521 -661.52322 309.53381 DYNA PROP> 21.01777 -403.17864 262.41656 2.76936 319.46659 DYNA INTERN> 82.09951 103.17342 0.00000 33.68182 35.08189 DYNA EXTERN> -154.67880 -486.70226 0.00000 -274.17880 0.00000 DYNA PRESS> 0.00000 -212.97773 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 -405.79565 239.15756 -644.95320 289.64996 DYNA PROP> 21.21887 -403.23118 246.28651 2.56446 823.83983 DYNA INTERN> 85.47421 105.67746 0.00000 35.47882 39.50641 DYNA EXTERN> -145.44113 -490.67206 0.00000 -274.97691 0.00000 DYNA PRESS> 0.00000 -549.22655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.46999 246.50915 -651.97914 298.55366 AVER PROP> 21.46407 -403.09975 253.61945 2.37024 262.35700 AVER INTERN> 84.49222 108.03561 0.00000 33.44258 35.45895 AVER EXTERN> -158.19574 -484.32898 0.00000 -270.88378 0.00000 AVER PRESS> 0.00000 -174.90467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1728.00000 0.36112 7.81208 8.04521 9.46141 FLUC PROP> 0.57122 0.12010 7.59840 0.37051 259.69234 FLUC INTERN> 6.09733 6.74201 0.00000 4.65561 3.93925 FLUC EXTERN> 5.49208 7.98619 0.00000 3.34392 0.00000 FLUC PRESS> 0.00000 173.12822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.74669193E-05 -7.74669193E-05 E AT STEP 0 : -403.06098 -403.06098 CORR. COEFFICIENT : -0.18620063 -0.18620063 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.79565 239.15756 -644.95320 289.64996 DYNA PROP> 21.21887 -403.53283 246.28651 2.26281 823.83983 DYNA INTERN> 85.47421 105.67746 0.00000 35.47882 39.50641 DYNA EXTERN> -145.44113 -490.67206 0.00000 -274.97691 0.00000 DYNA PRESS> 0.00000 -549.22655 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 -405.43485 233.77028 -639.20513 283.12529 DYNA PROP> 21.01106 -403.19172 241.01957 2.24313 240.62200 DYNA INTERN> 88.44861 110.17451 0.00000 37.82445 36.04200 DYNA EXTERN> -150.88586 -488.78626 0.00000 -272.02258 0.00000 DYNA PRESS> 0.00000 -160.41467 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 -405.60833 244.09162 -649.69995 295.62573 DYNA PROP> 20.53632 -403.05494 251.03713 2.55338 212.63384 DYNA INTERN> 78.35244 123.41219 0.00000 28.48287 38.35148 DYNA EXTERN> -168.49700 -478.43559 0.00000 -271.36635 0.00000 DYNA PRESS> 0.00000 -141.75589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.60833 244.09162 -649.69995 295.62573 DYNA PROP> 20.53632 -404.12665 251.03713 1.48167 212.63384 DYNA INTERN> 78.35244 123.41219 0.00000 28.48287 38.35148 DYNA EXTERN> -168.49700 -478.43559 0.00000 -271.36635 0.00000 DYNA PRESS> 0.00000 -141.75589 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 -406.05476 248.06389 -654.11865 300.43665 DYNA PROP> 20.76883 -403.08010 254.73959 2.97465 546.17077 DYNA INTERN> 80.09080 109.96548 0.00000 30.88317 28.64066 DYNA EXTERN> -152.80170 -479.00892 0.00000 -271.88814 0.00000 DYNA PRESS> 0.00000 -364.11385 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 -406.15279 252.39807 -658.55086 305.68589 DYNA PROP> 20.54713 -403.15329 259.15049 2.99950 109.39966 DYNA INTERN> 68.23940 130.15482 0.00000 27.98011 34.23322 DYNA EXTERN> -158.17659 -490.53054 0.00000 -270.45128 0.00000 DYNA PRESS> 0.00000 -72.93311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15279 252.39807 -658.55086 305.68589 DYNA PROP> 20.54713 -403.93580 259.15049 2.21698 109.39966 DYNA INTERN> 68.23940 130.15482 0.00000 27.98011 34.23322 DYNA EXTERN> -158.17659 -490.53054 0.00000 -270.45128 0.00000 DYNA PRESS> 0.00000 -72.93311 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 -406.00825 251.93027 -657.93852 305.11932 DYNA PROP> 20.49905 -403.06501 258.48982 2.94324 193.86508 DYNA INTERN> 86.57778 97.75886 0.00000 37.40497 32.67682 DYNA EXTERN> -160.04821 -484.63800 0.00000 -267.67075 0.00000 DYNA PRESS> 0.00000 -129.24339 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 -406.25381 259.22913 -665.48294 313.95917 DYNA PROP> 20.75354 -403.17008 265.73899 3.08373 283.51129 DYNA INTERN> 78.43084 99.25455 0.00000 36.34454 28.56533 DYNA EXTERN> -155.24435 -482.68132 0.00000 -270.15253 0.00000 DYNA PRESS> 0.00000 -189.00753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.25381 259.22913 -665.48294 313.95917 DYNA PROP> 20.75354 -404.82372 265.73899 1.43009 283.51129 DYNA INTERN> 78.43084 99.25455 0.00000 36.34454 28.56533 DYNA EXTERN> -155.24435 -482.68132 0.00000 -270.15253 0.00000 DYNA PRESS> 0.00000 -189.00753 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 -404.95872 242.07733 -647.03605 293.18617 DYNA PROP> 22.30670 -403.22842 249.69966 1.73030 730.94708 DYNA INTERN> 93.99991 104.75699 0.00000 37.62077 41.57014 DYNA EXTERN> -170.33495 -484.41288 0.00000 -270.23604 0.00000 DYNA PRESS> 0.00000 -487.29805 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 -405.50677 248.42249 -653.92926 300.87096 DYNA PROP> 21.74443 -403.15130 255.57541 2.35546 -2.08606 DYNA INTERN> 85.40923 110.73317 0.00000 32.13569 29.95803 DYNA EXTERN> -160.72247 -484.10512 0.00000 -267.33780 0.00000 DYNA PRESS> 0.00000 1.39071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99300 OLD TEMPERATURE - 300.8710 NEW TEMPERATURE - 296.6751 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9861006 VELOCITY : -9.93629682E-16 -2.31112494E-15 5.07112978E-03 ANGULAR MOMENTUM : 58.036497 -701.92755 7.59703253E-10 KINETIC ENERGY : 4.52243423E-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> 864800 1729.60000 -409.62648 244.30278 -653.92926 295.88147 DYNA PROP> 21.74443 -407.24139 251.45429 2.38509 -2.53431 DYNA INTERN> 85.40923 110.73317 0.00000 32.13569 29.95803 DYNA EXTERN> -160.72247 -484.10512 0.00000 -267.33780 0.00000 DYNA PRESS> 0.00000 1.68954 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 -408.45776 233.96271 -642.42047 283.35834 DYNA PROP> 23.01435 -407.47137 242.17457 0.98640 287.41802 DYNA INTERN> 89.86643 103.46441 0.00000 39.35890 35.28694 DYNA EXTERN> -161.37444 -478.44315 0.00000 -270.57955 0.00000 DYNA PRESS> 0.00000 -191.61202 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 -409.94719 254.10276 -664.04996 307.75049 DYNA PROP> 21.26115 -407.36875 261.12683 2.57844 151.73614 DYNA INTERN> 82.86118 105.24682 0.00000 32.80918 29.92201 DYNA EXTERN> -158.88177 -485.88024 0.00000 -270.12713 0.00000 DYNA PRESS> 0.00000 -101.15743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.35745 245.72099 -652.07845 297.59911 AVER PROP> 21.41827 -403.98013 252.85247 2.37732 247.30020 AVER INTERN> 82.31698 106.94753 0.00000 34.54555 35.66822 AVER EXTERN> -158.35063 -483.34664 0.00000 -269.85945 0.00000 AVER PRESS> 0.00000 -164.86680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1730.00000 1.74998 9.64842 9.74416 11.68545 FLUC PROP> 0.79837 1.68617 9.33848 0.52931 240.86230 FLUC INTERN> 6.44788 7.37046 0.00000 3.58498 4.10674 FLUC EXTERN> 6.74763 6.35624 0.00000 2.29059 0.00000 FLUC PRESS> 0.00000 160.57487 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.07473273E-03 -4.07473273E-03 E AT STEP 0 : -401.94073 -401.94073 CORR. COEFFICIENT : -0.69759984 -0.69759984 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.94719 254.10276 -664.04996 307.75049 DYNA PROP> 21.26115 -407.39290 261.12683 2.55429 151.73614 DYNA INTERN> 82.86118 105.24682 0.00000 32.80918 29.92201 DYNA EXTERN> -158.88177 -485.88024 0.00000 -270.12713 0.00000 DYNA PRESS> 0.00000 -101.15743 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 -409.44304 243.17858 -652.62161 294.51992 DYNA PROP> 22.28517 -407.49508 250.82333 1.94795 460.24654 DYNA INTERN> 87.68771 96.70487 0.00000 38.50949 36.27570 DYNA EXTERN> -152.39303 -488.39497 0.00000 -271.01139 0.00000 DYNA PRESS> 0.00000 -306.83102 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 -409.04215 226.69720 -635.73936 274.55890 DYNA PROP> 22.78275 -407.25563 234.33713 1.78653 -105.72666 DYNA INTERN> 87.35588 105.56872 0.00000 35.92932 33.29132 DYNA EXTERN> -150.08414 -479.07913 0.00000 -268.72132 0.00000 DYNA PRESS> 0.00000 70.48444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.04215 226.69720 -635.73936 274.55890 DYNA PROP> 22.78275 -406.24315 234.33713 2.79900 -105.72666 DYNA INTERN> 87.35588 105.56872 0.00000 35.92932 33.29132 DYNA EXTERN> -150.08414 -479.07913 0.00000 -268.72132 0.00000 DYNA PRESS> 0.00000 70.48444 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 -409.31188 233.76055 -643.07243 283.11350 DYNA PROP> 22.38410 -407.18833 241.18503 2.12355 477.85795 DYNA INTERN> 91.03029 113.97910 0.00000 39.48556 27.10167 DYNA EXTERN> -161.74463 -485.91172 0.00000 -267.01270 0.00000 DYNA PRESS> 0.00000 -318.57196 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 -409.38222 241.17948 -650.56170 292.09876 DYNA PROP> 21.91220 -407.28164 248.73591 2.10058 -125.92226 DYNA INTERN> 76.57422 108.99776 0.00000 36.97123 37.77932 DYNA EXTERN> -169.45872 -468.35022 0.00000 -273.07529 0.00000 DYNA PRESS> 0.00000 83.94817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.38222 241.17948 -650.56170 292.09876 DYNA PROP> 21.91220 -404.99717 248.73591 4.38504 -125.92226 DYNA INTERN> 76.57422 108.99776 0.00000 36.97123 37.77932 DYNA EXTERN> -169.45872 -468.35022 0.00000 -273.07529 0.00000 DYNA PRESS> 0.00000 83.94817 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 -409.83713 249.14867 -658.98580 301.75046 DYNA PROP> 21.41455 -407.24964 256.18998 2.58749 154.98865 DYNA INTERN> 80.66030 100.52369 0.00000 38.99643 26.70339 DYNA EXTERN> -150.29478 -482.16181 0.00000 -273.41303 0.00000 DYNA PRESS> 0.00000 -103.32577 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 -409.67167 245.83156 -655.50323 297.73302 DYNA PROP> 20.92419 -407.04880 252.55462 2.62287 176.79366 DYNA INTERN> 70.89341 114.04461 0.00000 36.71674 33.06003 DYNA EXTERN> -166.23549 -472.92568 0.00000 -271.05685 0.00000 DYNA PRESS> 0.00000 -117.86244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.67167 245.83156 -655.50323 297.73302 DYNA PROP> 20.92419 -405.85744 252.55462 3.81422 176.79366 DYNA INTERN> 70.89341 114.04461 0.00000 36.71674 33.06003 DYNA EXTERN> -166.23549 -472.92568 0.00000 -271.05685 0.00000 DYNA PRESS> 0.00000 -117.86244 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 -409.26494 254.00074 -663.26568 307.62692 DYNA PROP> 21.45809 -407.34627 261.15498 1.91867 256.50121 DYNA INTERN> 78.82597 91.34527 0.00000 40.81406 39.96711 DYNA EXTERN> -159.85597 -481.21841 0.00000 -273.14370 0.00000 DYNA PRESS> 0.00000 -171.00081 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 -409.49298 245.39679 -654.88977 297.20645 DYNA PROP> 20.86348 -407.20953 252.42448 2.28345 -55.09103 DYNA INTERN> 85.37091 112.57746 0.00000 31.47577 29.26980 DYNA EXTERN> -154.89566 -488.91216 0.00000 -269.77588 0.00000 DYNA PRESS> 0.00000 36.72735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.49298 245.39679 -654.88977 297.20645 DYNA PROP> 20.86348 -404.82723 252.42448 4.66575 -55.09103 DYNA INTERN> 85.37091 112.57746 0.00000 31.47577 29.26980 DYNA EXTERN> -154.89566 -488.91216 0.00000 -269.77588 0.00000 DYNA PRESS> 0.00000 36.72735 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 -409.94285 252.22656 -662.16941 305.47817 DYNA PROP> 19.88879 -407.21052 258.63806 2.73233 262.97425 DYNA INTERN> 71.45578 111.78063 0.00000 28.59454 40.53215 DYNA EXTERN> -166.31541 -476.03847 0.00000 -272.17862 0.00000 DYNA PRESS> 0.00000 -175.31617 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 -410.10052 249.01297 -659.11350 301.58611 DYNA PROP> 19.68074 -407.13992 255.11911 2.96060 339.64215 DYNA INTERN> 81.89319 98.41257 0.00000 30.66286 33.84069 DYNA EXTERN> -162.30771 -468.18027 0.00000 -273.43483 0.00000 DYNA PRESS> 0.00000 -226.42810 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.61245 241.71843 -651.33089 292.75150 AVER PROP> 21.38231 -407.25693 248.78195 2.35553 240.90386 AVER INTERN> 81.47193 106.18734 0.00000 35.45513 34.79019 AVER EXTERN> -158.20113 -480.02369 0.00000 -271.01064 0.00000 AVER PRESS> 0.00000 -160.60257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1732.00000 0.40753 8.39602 8.63682 10.16864 FLUC PROP> 0.71801 0.10319 8.13369 0.42739 232.39164 FLUC INTERN> 6.54235 6.51270 0.00000 3.87441 3.81810 FLUC EXTERN> 6.04088 5.66623 0.00000 2.14280 0.00000 FLUC PRESS> 0.00000 154.92776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39302761E-04 1.39302761E-04 E AT STEP 0 : -407.32665 -407.32665 CORR. COEFFICIENT : 0.38968930 0.38968930 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.10052 249.01297 -659.11350 301.58611 DYNA PROP> 19.68074 -405.85956 255.11911 4.24096 339.64215 DYNA INTERN> 81.89319 98.41257 0.00000 30.66286 33.84069 DYNA EXTERN> -162.30771 -468.18027 0.00000 -273.43483 0.00000 DYNA PRESS> 0.00000 -226.42810 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 -409.68453 257.94948 -667.63401 312.40934 DYNA PROP> 21.54451 -407.20685 264.88297 2.47768 944.06727 DYNA INTERN> 89.39023 96.20704 0.00000 27.05813 32.28253 DYNA EXTERN> -152.97516 -490.70227 0.00000 -268.89451 0.00000 DYNA PRESS> 0.00000 -629.37818 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 -409.98480 257.00713 -666.99193 311.26804 DYNA PROP> 20.78481 -407.04570 263.58847 2.93910 276.11342 DYNA INTERN> 74.48979 103.89358 0.00000 30.59187 32.93623 DYNA EXTERN> -163.54513 -475.30593 0.00000 -270.05233 0.00000 DYNA PRESS> 0.00000 -184.07561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98480 257.00713 -666.99193 311.26804 DYNA PROP> 20.78481 -407.23215 263.58847 2.75265 276.11342 DYNA INTERN> 74.48979 103.89358 0.00000 30.59187 32.93623 DYNA EXTERN> -163.54513 -475.30593 0.00000 -270.05233 0.00000 DYNA PRESS> 0.00000 -184.07561 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 -408.81959 229.76704 -638.58662 278.27685 DYNA PROP> 22.49999 -407.07052 237.50088 1.74907 242.59267 DYNA INTERN> 80.38619 113.01352 0.00000 28.86627 43.16532 DYNA EXTERN> -155.92266 -479.80591 0.00000 -268.28936 0.00000 DYNA PRESS> 0.00000 -161.72845 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 -409.16485 227.02740 -636.19224 274.95881 DYNA PROP> 21.91321 -407.02383 234.28180 2.14102 -67.61323 DYNA INTERN> 85.96519 116.19035 0.00000 28.49509 39.84236 DYNA EXTERN> -158.79103 -479.29735 0.00000 -268.59686 0.00000 DYNA PRESS> 0.00000 45.07549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.16485 227.02740 -636.19224 274.95881 DYNA PROP> 21.91321 -408.95462 234.28180 0.21022 -67.61323 DYNA INTERN> 85.96519 116.19035 0.00000 28.49509 39.84236 DYNA EXTERN> -158.79103 -479.29735 0.00000 -268.59686 0.00000 DYNA PRESS> 0.00000 45.07549 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 -409.47984 262.16514 -671.64497 317.51504 DYNA PROP> 21.38290 -407.05433 269.20401 2.42551 174.54112 DYNA INTERN> 81.67674 96.06654 0.00000 29.60617 38.09577 DYNA EXTERN> -170.97084 -477.50601 0.00000 -268.61335 0.00000 DYNA PRESS> 0.00000 -116.36075 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 -409.74022 247.96022 -657.70044 300.31109 DYNA PROP> 21.54623 -406.96839 254.83223 2.77183 269.03254 DYNA INTERN> 84.92419 103.19516 0.00000 34.69111 28.55436 DYNA EXTERN> -164.94515 -479.34193 0.00000 -264.77817 0.00000 DYNA PRESS> 0.00000 -179.35503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.74022 247.96022 -657.70044 300.31109 DYNA PROP> 21.54623 -409.16398 254.83223 0.57624 269.03254 DYNA INTERN> 84.92419 103.19516 0.00000 34.69111 28.55436 DYNA EXTERN> -164.94515 -479.34193 0.00000 -264.77817 0.00000 DYNA PRESS> 0.00000 -179.35503 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 -409.71262 248.43672 -658.14934 300.88819 DYNA PROP> 21.10758 -406.87570 255.36107 2.83692 300.56344 DYNA INTERN> 73.66003 102.75850 0.00000 35.21383 40.20413 DYNA EXTERN> -162.19816 -482.18839 0.00000 -265.59928 0.00000 DYNA PRESS> 0.00000 -200.37562 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 -409.63556 249.66361 -659.29917 302.37412 DYNA PROP> 20.97194 -406.92107 256.47566 2.71449 -123.71247 DYNA INTERN> 79.08449 101.90525 0.00000 34.63654 35.35950 DYNA EXTERN> -161.54004 -481.22391 0.00000 -267.52100 0.00000 DYNA PRESS> 0.00000 82.47498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.63556 249.66361 -659.29917 302.37412 DYNA PROP> 20.97194 -407.24243 256.47566 2.39313 -123.71247 DYNA INTERN> 79.08449 101.90525 0.00000 34.63654 35.35950 DYNA EXTERN> -161.54004 -481.22391 0.00000 -267.52100 0.00000 DYNA PRESS> 0.00000 82.47498 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 -409.11107 236.93147 -646.04254 286.95389 DYNA PROP> 22.26704 -406.98136 244.32593 2.12971 812.87046 DYNA INTERN> 97.89959 96.47872 0.00000 27.47038 43.29422 DYNA EXTERN> -165.08905 -474.30696 0.00000 -271.78945 0.00000 DYNA PRESS> 0.00000 -541.91364 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 -409.57605 235.90762 -645.48367 285.71388 DYNA PROP> 20.95323 -407.17783 242.95001 2.39822 483.06653 DYNA INTERN> 86.72046 99.66707 0.00000 38.33000 46.37355 DYNA EXTERN> -154.37447 -490.60023 0.00000 -271.60006 0.00000 DYNA PRESS> 0.00000 -322.04436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.40380 245.34076 -654.74457 297.13860 AVER PROP> 21.49397 -407.03555 252.44867 2.36825 259.99989 AVER INTERN> 82.91759 103.94141 0.00000 33.33225 35.73412 AVER EXTERN> -161.36708 -481.19292 0.00000 -268.10993 0.00000 AVER PRESS> 0.00000 -173.33326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1734.00000 0.36634 8.52780 8.74257 10.32824 FLUC PROP> 0.60304 0.11978 8.31613 0.38749 303.87700 FLUC INTERN> 6.15185 6.64177 0.00000 3.75094 4.32245 FLUC EXTERN> 5.89816 7.01003 0.00000 2.53842 0.00000 FLUC PRESS> 0.00000 202.58467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.64768961E-04 2.64768961E-04 E AT STEP 0 : -407.16807 -407.16807 CORR. COEFFICIENT : 0.63809566 0.63809566 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57605 235.90762 -645.48367 285.71388 DYNA PROP> 20.95323 -406.71776 242.95001 2.85829 483.06653 DYNA INTERN> 86.72046 99.66707 0.00000 38.33000 46.37355 DYNA EXTERN> -154.37447 -490.60023 0.00000 -271.60006 0.00000 DYNA PRESS> 0.00000 -322.04436 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 -408.68291 235.37026 -644.05317 285.06306 DYNA PROP> 22.85642 -407.19213 243.50790 1.49078 176.16409 DYNA INTERN> 90.50027 107.36449 0.00000 27.79937 38.63878 DYNA EXTERN> -153.66472 -486.21943 0.00000 -268.47193 0.00000 DYNA PRESS> 0.00000 -117.44273 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 -409.57525 221.55609 -631.13134 268.33236 DYNA PROP> 22.01440 -407.28546 229.11686 2.28979 303.04904 DYNA INTERN> 94.60971 114.43739 0.00000 33.47164 34.72861 DYNA EXTERN> -163.38490 -471.92564 0.00000 -273.06815 0.00000 DYNA PRESS> 0.00000 -202.03269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57525 221.55609 -631.13134 268.33236 DYNA PROP> 22.01440 -405.67865 229.11686 3.89660 303.04904 DYNA INTERN> 94.60971 114.43739 0.00000 33.47164 34.72861 DYNA EXTERN> -163.38490 -471.92564 0.00000 -273.06815 0.00000 DYNA PRESS> 0.00000 -202.03269 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 -408.44327 218.73956 -627.18283 264.92118 DYNA PROP> 23.03478 -407.22675 227.09995 1.21652 219.62992 DYNA INTERN> 88.35330 114.96972 0.00000 26.93248 48.54157 DYNA EXTERN> -161.79203 -474.52522 0.00000 -269.66265 0.00000 DYNA PRESS> 0.00000 -146.41995 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 -409.63556 234.90044 -644.53599 284.49405 DYNA PROP> 20.93258 -407.07026 242.21215 2.56529 184.65474 DYNA INTERN> 81.44389 111.56002 0.00000 32.43855 36.05866 DYNA EXTERN> -165.74737 -470.78818 0.00000 -269.50155 0.00000 DYNA PRESS> 0.00000 -123.10316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.63556 234.90044 -644.53599 284.49405 DYNA PROP> 20.93258 -409.86227 242.21215 -0.22672 184.65474 DYNA INTERN> 81.44389 111.56002 0.00000 32.43855 36.05866 DYNA EXTERN> -165.74737 -470.78818 0.00000 -269.50155 0.00000 DYNA PRESS> 0.00000 -123.10316 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 -408.11101 225.75157 -633.86258 273.41361 DYNA PROP> 23.01729 -407.16909 234.39433 0.94193 443.88967 DYNA INTERN> 89.94951 119.80793 0.00000 24.76943 34.06856 DYNA EXTERN> -165.86066 -463.55793 0.00000 -273.03942 0.00000 DYNA PRESS> 0.00000 -295.92645 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 -409.93593 240.79176 -650.72769 291.62918 DYNA PROP> 21.00727 -407.16057 247.76541 2.77536 575.66735 DYNA INTERN> 84.36664 113.67377 0.00000 31.73682 27.40602 DYNA EXTERN> -163.86592 -469.37939 0.00000 -274.66563 0.00000 DYNA PRESS> 0.00000 -383.77823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.93593 240.79176 -650.72769 291.62918 DYNA PROP> 21.00727 -410.30045 247.76541 -0.36452 575.66735 DYNA INTERN> 84.36664 113.67377 0.00000 31.73682 27.40602 DYNA EXTERN> -163.86592 -469.37939 0.00000 -274.66563 0.00000 DYNA PRESS> 0.00000 -383.77823 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 -409.61516 241.56143 -651.17659 292.56135 DYNA PROP> 21.86938 -407.13581 249.00429 2.47934 288.45285 DYNA INTERN> 79.27834 110.99893 0.00000 29.90439 37.87974 DYNA EXTERN> -154.14487 -483.05848 0.00000 -272.03463 0.00000 DYNA PRESS> 0.00000 -192.30190 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 -409.39579 235.93276 -645.32856 285.74433 DYNA PROP> 21.45006 -407.18466 243.30660 2.21113 74.83224 DYNA INTERN> 83.35066 105.80528 0.00000 43.94772 35.43450 DYNA EXTERN> -165.01916 -478.02324 0.00000 -270.82431 0.00000 DYNA PRESS> 0.00000 -49.88816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.39579 235.93276 -645.32856 285.74433 DYNA PROP> 21.45006 -407.72486 243.30660 1.67093 74.83224 DYNA INTERN> 83.35066 105.80528 0.00000 43.94772 35.43450 DYNA EXTERN> -165.01916 -478.02324 0.00000 -270.82431 0.00000 DYNA PRESS> 0.00000 -49.88816 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 -409.39842 247.20754 -656.60596 299.39950 DYNA PROP> 21.56806 -407.22687 254.52349 2.17155 397.13650 DYNA INTERN> 82.48735 107.19350 0.00000 34.98638 36.82130 DYNA EXTERN> -171.67686 -472.38979 0.00000 -274.02784 0.00000 DYNA PRESS> 0.00000 -264.75767 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 -409.50762 241.13031 -650.63792 292.03921 DYNA PROP> 21.21073 -407.11756 248.05702 2.39006 -198.43121 DYNA INTERN> 78.23606 115.92659 0.00000 33.42544 33.35854 DYNA EXTERN> -165.89265 -472.70437 0.00000 -272.98753 0.00000 DYNA PRESS> 0.00000 132.28747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.55872 242.11770 -651.67642 293.23506 AVER PROP> 21.56351 -407.13200 249.39890 2.42672 258.49523 AVER INTERN> 82.66511 106.46971 0.00000 31.95740 36.38739 AVER EXTERN> -162.25644 -475.35684 0.00000 -271.54273 0.00000 AVER PRESS> 0.00000 -172.33015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1736.00000 0.47734 8.91057 9.22798 10.79183 FLUC PROP> 0.77775 0.08984 8.59836 0.51571 245.39464 FLUC INTERN> 6.45011 6.70718 0.00000 3.70544 4.03402 FLUC EXTERN> 5.99541 7.56883 0.00000 1.84487 0.00000 FLUC PRESS> 0.00000 163.59642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.90300011E-05 6.90300011E-05 E AT STEP 0 : -407.16655 -407.16655 CORR. COEFFICIENT : 0.22181394 0.22181394 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.50762 241.13031 -650.63792 292.03921 DYNA PROP> 21.21073 -407.78038 248.05702 1.72724 -198.43121 DYNA INTERN> 78.23606 115.92659 0.00000 33.42544 33.35854 DYNA EXTERN> -165.89265 -472.70437 0.00000 -272.98753 0.00000 DYNA PRESS> 0.00000 132.28747 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 -409.96961 249.02768 -658.99728 301.60392 DYNA PROP> 20.50821 -407.01624 255.31940 2.95337 225.25112 DYNA INTERN> 68.33659 106.86723 0.00000 40.56060 35.86873 DYNA EXTERN> -171.77872 -463.83476 0.00000 -275.01695 0.00000 DYNA PRESS> 0.00000 -150.16742 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 -409.73826 247.70218 -657.44045 299.99858 DYNA PROP> 20.78357 -407.08961 254.30539 2.64865 465.57429 DYNA INTERN> 76.73189 109.68441 0.00000 36.48262 34.34468 DYNA EXTERN> -153.99354 -489.61252 0.00000 -271.07798 0.00000 DYNA PRESS> 0.00000 -310.38286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73826 247.70218 -657.44045 299.99858 DYNA PROP> 20.78357 -409.92400 254.30539 -0.18574 465.57429 DYNA INTERN> 76.73189 109.68441 0.00000 36.48262 34.34468 DYNA EXTERN> -153.99354 -489.61252 0.00000 -271.07798 0.00000 DYNA PRESS> 0.00000 -310.38286 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 -409.63566 240.95115 -650.58681 291.82223 DYNA PROP> 20.64951 -407.08446 247.60333 2.55120 670.83306 DYNA INTERN> 74.69109 109.52071 0.00000 37.14082 43.48246 DYNA EXTERN> -156.08251 -481.89826 0.00000 -277.44112 0.00000 DYNA PRESS> 0.00000 -447.22204 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 -409.66575 249.58498 -659.25073 302.27888 DYNA PROP> 21.44218 -407.10383 256.41597 2.56192 -228.52587 DYNA INTERN> 85.97337 93.61540 0.00000 39.40219 36.89285 DYNA EXTERN> -155.61573 -486.96030 0.00000 -272.55851 0.00000 DYNA PRESS> 0.00000 152.35058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.66575 249.58498 -659.25073 302.27888 DYNA PROP> 21.44218 -404.04738 256.41597 5.61837 -228.52587 DYNA INTERN> 85.97337 93.61540 0.00000 39.40219 36.89285 DYNA EXTERN> -155.61573 -486.96030 0.00000 -272.55851 0.00000 DYNA PRESS> 0.00000 152.35058 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 -409.90813 238.02282 -647.93095 288.27565 DYNA PROP> 20.62253 -406.91642 244.41821 2.99171 274.08233 DYNA INTERN> 75.90535 101.73486 0.00000 45.66074 46.18972 DYNA EXTERN> -153.03943 -497.12357 0.00000 -267.25861 0.00000 DYNA PRESS> 0.00000 -182.72155 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 -409.72357 256.23550 -665.95907 310.33350 DYNA PROP> 20.97081 -406.96562 262.91249 2.75795 94.92620 DYNA INTERN> 74.67963 95.28649 0.00000 46.40745 32.94399 DYNA EXTERN> -161.77802 -484.59821 0.00000 -268.90040 0.00000 DYNA PRESS> 0.00000 -63.28413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.72357 256.23550 -665.95907 310.33350 DYNA PROP> 20.97081 -408.54684 262.91249 1.17673 94.92620 DYNA INTERN> 74.67963 95.28649 0.00000 46.40745 32.94399 DYNA EXTERN> -161.77802 -484.59821 0.00000 -268.90040 0.00000 DYNA PRESS> 0.00000 -63.28413 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 -409.05876 250.07349 -659.13225 302.87053 DYNA PROP> 20.92744 -406.86231 257.14415 2.19645 -109.93143 DYNA INTERN> 73.53022 102.91114 0.00000 42.47804 34.13071 DYNA EXTERN> -158.40911 -486.37682 0.00000 -267.39644 0.00000 DYNA PRESS> 0.00000 73.28762 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 -409.90553 243.06642 -652.97195 294.38408 DYNA PROP> 19.76431 -406.81472 249.25063 3.09081 561.33122 DYNA INTERN> 78.58804 116.46537 0.00000 34.84591 31.13405 DYNA EXTERN> -165.45902 -479.89527 0.00000 -268.65102 0.00000 DYNA PRESS> 0.00000 -374.22081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90553 243.06642 -652.97195 294.38408 DYNA PROP> 19.76431 -406.11194 249.25063 3.79359 561.33122 DYNA INTERN> 78.58804 116.46537 0.00000 34.84591 31.13405 DYNA EXTERN> -165.45902 -479.89527 0.00000 -268.65102 0.00000 DYNA PRESS> 0.00000 -374.22081 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 -409.40138 247.26926 -656.67064 299.47425 DYNA PROP> 21.22124 -407.09516 253.94765 2.30622 315.80588 DYNA INTERN> 79.51347 97.56640 0.00000 39.99061 34.58413 DYNA EXTERN> -155.39505 -479.55860 0.00000 -273.37159 0.00000 DYNA PRESS> 0.00000 -210.53725 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 -410.48130 258.03654 -668.51784 312.51478 DYNA PROP> 19.63254 -406.99282 263.84758 3.48848 -193.10918 DYNA INTERN> 65.94472 93.65789 0.00000 47.56370 32.86283 DYNA EXTERN> -157.21982 -477.03439 0.00000 -274.29276 0.00000 DYNA PRESS> 0.00000 128.73946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.35826 243.51720 -652.87546 294.93003 AVER PROP> 21.18579 -407.04446 250.45482 2.31380 244.40966 AVER INTERN> 81.05562 104.67676 0.00000 37.06964 37.50810 AVER EXTERN> -161.52703 -480.04094 0.00000 -271.61761 0.00000 AVER PRESS> 0.00000 -162.93977 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1738.00000 0.40076 8.63096 8.88341 10.45318 FLUC PROP> 0.66442 0.10865 8.38487 0.42504 257.55530 FLUC INTERN> 6.64561 6.46172 0.00000 4.29622 4.33127 FLUC EXTERN> 6.65870 7.69455 0.00000 3.51897 0.00000 FLUC PRESS> 0.00000 171.70353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.12832011E-04 1.12832011E-04 E AT STEP 0 : -407.10094 -407.10094 CORR. COEFFICIENT : 0.29979265 0.29979265 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.48130 258.03654 -668.51784 312.51478 DYNA PROP> 19.63254 -407.43816 263.84758 3.04314 -193.10918 DYNA INTERN> 65.94472 93.65789 0.00000 47.56370 32.86283 DYNA EXTERN> -157.21982 -477.03439 0.00000 -274.29276 0.00000 DYNA PRESS> 0.00000 128.73946 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 -409.46851 232.48374 -641.95226 281.56713 DYNA PROP> 21.22512 -407.10986 239.18046 2.35865 201.43495 DYNA INTERN> 78.74452 111.90980 0.00000 43.88068 35.73813 DYNA EXTERN> -156.26254 -478.80990 0.00000 -277.15294 0.00000 DYNA PRESS> 0.00000 -134.28997 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 -408.89141 238.29498 -647.18638 288.60526 DYNA PROP> 21.26437 -407.05810 245.41057 1.83330 219.12304 DYNA INTERN> 79.70918 109.42151 0.00000 40.33822 35.54530 DYNA EXTERN> -155.25312 -478.05507 0.00000 -278.89240 0.00000 DYNA PRESS> 0.00000 -146.08203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04488 OLD TEMPERATURE - 288.6053 NEW TEMPERATURE - 315.0915 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.1341304 VELOCITY : 1.21066381E-14 1.77952966E-14 8.82397581E-03 ANGULAR MOMENTUM : 1448.8499 -624.08288 8.91700517E-11 KINETIC ENERGY : 0.13692774 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.43444 257.75194 -647.18638 312.17010 DYNA PROP> 21.26437 -387.05857 264.87372 2.37587 222.01917 DYNA INTERN> 79.70918 109.42151 0.00000 40.33822 35.54530 DYNA EXTERN> -155.25312 -478.05507 0.00000 -278.89240 0.00000 DYNA PRESS> 0.00000 -148.01278 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 -388.95673 232.58153 -621.53826 281.68556 DYNA PROP> 21.48282 -386.91506 239.87831 2.04167 558.16243 DYNA INTERN> 80.25830 132.93221 0.00000 36.13507 38.07693 DYNA EXTERN> -172.18828 -461.52602 0.00000 -275.22648 0.00000 DYNA PRESS> 0.00000 -372.10828 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 -388.59758 233.85337 -622.45095 283.22592 DYNA PROP> 22.36931 -386.90155 241.58456 1.69603 168.43985 DYNA INTERN> 91.73231 106.89959 0.00000 39.04265 40.07132 DYNA EXTERN> -159.07927 -473.16061 0.00000 -267.95694 0.00000 DYNA PRESS> 0.00000 -112.29323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.59758 233.85337 -622.45095 283.22592 DYNA PROP> 22.36931 -386.83784 241.58456 1.75974 168.43985 DYNA INTERN> 91.73231 106.89959 0.00000 39.04265 40.07132 DYNA EXTERN> -159.07927 -473.16061 0.00000 -267.95694 0.00000 DYNA PRESS> 0.00000 -112.29323 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 -389.70397 258.41626 -648.12023 312.97467 DYNA PROP> 20.90744 -386.86845 265.24271 2.83552 279.51180 DYNA INTERN> 80.59211 98.18179 0.00000 42.18769 30.07210 DYNA EXTERN> -157.41637 -472.75968 0.00000 -268.97786 0.00000 DYNA PRESS> 0.00000 -186.34120 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 -389.55097 254.53468 -644.08565 308.27359 DYNA PROP> 21.45914 -387.10729 261.62670 2.44367 406.40510 DYNA INTERN> 87.07068 103.96890 0.00000 33.88267 36.17547 DYNA EXTERN> -157.13201 -472.42867 0.00000 -275.62269 0.00000 DYNA PRESS> 0.00000 -270.93673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.55097 254.53468 -644.08565 308.27359 DYNA PROP> 21.45914 -388.32538 261.62670 1.22559 406.40510 DYNA INTERN> 87.07068 103.96890 0.00000 33.88267 36.17547 DYNA EXTERN> -157.13201 -472.42867 0.00000 -275.62269 0.00000 DYNA PRESS> 0.00000 -270.93673 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 -389.02750 238.69218 -627.71968 289.08632 DYNA PROP> 22.55713 -387.28787 246.47856 1.73964 544.77598 DYNA INTERN> 96.47490 108.05752 0.00000 39.02833 43.54651 DYNA EXTERN> -154.89332 -482.32488 0.00000 -277.60873 0.00000 DYNA PRESS> 0.00000 -363.18398 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 -389.33545 241.48786 -630.82331 292.47224 DYNA PROP> 21.72362 -387.20932 248.79271 2.12613 54.48215 DYNA INTERN> 83.03471 118.67642 0.00000 40.06532 37.75072 DYNA EXTERN> -160.16949 -479.74110 0.00000 -270.43988 0.00000 DYNA PRESS> 0.00000 -36.32143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99227 OLD TEMPERATURE - 292.4722 NEW TEMPERATURE - 287.9658 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2002542 VELOCITY : 2.37198389E-15 6.43993752E-15 -2.43261440E-03 ANGULAR MOMENTUM : 77.043744 49.353772 -5.57799416E-11 KINETIC ENERGY : 1.04066118E-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> 869800 1739.60000 -393.07513 237.74818 -630.82331 287.94303 DYNA PROP> 21.72362 -390.64486 245.05221 2.43026 54.02781 DYNA INTERN> 83.03471 118.67642 0.00000 40.06532 37.75072 DYNA EXTERN> -160.16949 -479.74110 0.00000 -270.43988 0.00000 DYNA PRESS> 0.00000 -36.01854 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 -393.35558 249.15825 -642.51384 301.76206 DYNA PROP> 20.94070 -390.87376 256.02917 2.48182 -260.19061 DYNA INTERN> 77.89329 113.15482 0.00000 40.78531 37.27939 DYNA EXTERN> -163.07010 -480.34512 0.00000 -268.21143 0.00000 DYNA PRESS> 0.00000 173.46041 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 -392.49873 244.10766 -636.60640 295.64516 DYNA PROP> 23.06473 -390.96814 252.00958 1.53059 166.34256 DYNA INTERN> 93.60854 107.71270 0.00000 30.95725 41.70569 DYNA EXTERN> -166.41430 -474.13379 0.00000 -270.04248 0.00000 DYNA PRESS> 0.00000 -110.89504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.15592 246.80264 -640.95857 298.90912 AVER PROP> 21.37174 -391.80453 253.86267 2.35140 241.68085 AVER INTERN> 82.38078 109.28735 0.00000 37.46164 38.16438 AVER EXTERN> -159.91202 -475.24682 0.00000 -273.09386 0.00000 AVER PRESS> 0.00000 -161.12057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1740.00000 7.77007 10.34681 9.85327 12.53129 FLUC PROP> 0.64687 7.81021 10.23523 0.37445 238.10296 FLUC INTERN> 5.97774 7.54500 0.00000 4.55539 4.78439 FLUC EXTERN> 7.38504 5.59849 0.00000 3.96437 0.00000 FLUC PRESS> 0.00000 158.73531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.54459159E-02 1.54459159E-02 E AT STEP 0 : -399.53521 -399.53521 CORR. COEFFICIENT : 0.57090040 0.57090040 VELOCITIES HAVE BEEN SCALED - 0.98996 OLD TEMPERATURE - 295.6452 NEW TEMPERATURE - 289.7361 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.1944754 VELOCITY : 8.81129009E-16 1.14773414E-15 1.13655754E-04 ANGULAR MOMENTUM : 54.636964 -36.312150 1.23647736E-11 KINETIC ENERGY : 2.27167218E-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> 870000 1740.00000 -397.38164 239.22475 -636.60640 289.73134 DYNA PROP> 23.06473 -394.74767 247.12574 2.63397 165.82341 DYNA INTERN> 93.60854 107.71270 0.00000 30.95725 41.70569 DYNA EXTERN> -166.41430 -474.13379 0.00000 -270.04248 0.00000 DYNA PRESS> 0.00000 -110.54894 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 -398.66742 260.03634 -658.70377 314.93680 DYNA PROP> 19.41466 -395.57958 266.36134 3.08784 25.65908 DYNA INTERN> 66.89489 114.98107 0.00000 31.91429 37.05342 DYNA EXTERN> -162.13277 -479.73122 0.00000 -267.68345 0.00000 DYNA PRESS> 0.00000 -17.10605 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 -397.90523 233.65981 -631.56503 282.99149 DYNA PROP> 21.99473 -395.78513 240.94323 2.12009 578.45837 DYNA INTERN> 93.26340 115.41113 0.00000 31.74902 36.53220 DYNA EXTERN> -159.89690 -477.09926 0.00000 -271.52463 0.00000 DYNA PRESS> 0.00000 -385.63891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98535 OLD TEMPERATURE - 282.9915 NEW TEMPERATURE - 274.7584 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.2074879 VELOCITY : -4.41801886E-15 -2.25834684E-15 -2.96327884E-03 ANGULAR MOMENTUM : 1.1641646 -34.723206 6.09262908E-11 KINETIC ENERGY : 1.54421529E-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> 870200 1740.40000 -404.71956 226.84547 -631.56503 274.73847 DYNA PROP> 21.99473 -402.29500 234.12670 2.42456 577.57317 DYNA INTERN> 93.26340 115.41113 0.00000 31.74902 36.53220 DYNA EXTERN> -159.89690 -477.09926 0.00000 -271.52463 0.00000 DYNA PRESS> 0.00000 -385.04878 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 -405.28229 249.43495 -654.71725 302.09718 DYNA PROP> 20.44140 -402.60864 255.97488 2.67366 150.01088 DYNA INTERN> 85.08112 95.18919 0.00000 39.80005 38.81835 DYNA EXTERN> -166.23638 -477.78377 0.00000 -269.58580 0.00000 DYNA PRESS> 0.00000 -100.00726 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 -404.79220 231.14113 -635.93333 279.94105 DYNA PROP> 21.28063 -402.58144 238.06114 2.21076 -74.82436 DYNA INTERN> 86.59633 106.72513 0.00000 31.31067 40.30619 DYNA EXTERN> -163.66510 -470.10920 0.00000 -267.09735 0.00000 DYNA PRESS> 0.00000 49.88291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79220 231.14113 -635.93333 279.94105 DYNA PROP> 21.28063 -403.17427 238.06114 1.61793 -74.82436 DYNA INTERN> 86.59633 106.72513 0.00000 31.31067 40.30619 DYNA EXTERN> -163.66510 -470.10920 0.00000 -267.09735 0.00000 DYNA PRESS> 0.00000 49.88291 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 -405.38316 248.12021 -653.50337 300.50486 DYNA PROP> 20.23349 -402.61888 254.61428 2.76428 154.96923 DYNA INTERN> 79.21033 105.65934 0.00000 38.23460 41.19099 DYNA EXTERN> -164.71626 -486.44159 0.00000 -266.64079 0.00000 DYNA PRESS> 0.00000 -103.31282 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 -405.03745 244.07422 -649.11167 295.60465 DYNA PROP> 21.30949 -402.82165 251.10020 2.21581 624.92465 DYNA INTERN> 72.91528 126.85316 0.00000 31.90645 33.53572 DYNA EXTERN> -165.84841 -475.46028 0.00000 -273.01360 0.00000 DYNA PRESS> 0.00000 -416.61643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03745 244.07422 -649.11167 295.60465 DYNA PROP> 21.30949 -402.33941 251.10020 2.69804 624.92465 DYNA INTERN> 72.91528 126.85316 0.00000 31.90645 33.53572 DYNA EXTERN> -165.84841 -475.46028 0.00000 -273.01360 0.00000 DYNA PRESS> 0.00000 -416.61643 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 -405.27092 239.08426 -644.35518 289.56118 DYNA PROP> 21.21044 -402.91440 245.95482 2.35652 201.46492 DYNA INTERN> 89.11158 103.29969 0.00000 42.38324 33.37955 DYNA EXTERN> -174.06407 -466.02382 0.00000 -272.44134 0.00000 DYNA PRESS> 0.00000 -134.30994 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 -405.27723 241.67802 -646.95525 292.70256 DYNA PROP> 20.80406 -402.96099 248.43224 2.31624 293.08012 DYNA INTERN> 82.12245 115.61572 0.00000 35.90207 32.10920 DYNA EXTERN> -152.48398 -491.32035 0.00000 -268.90035 0.00000 DYNA PRESS> 0.00000 -195.38675 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> 870800 1741.60000 -405.27723 241.67802 -646.95525 292.70256 DYNA PROP> 20.80406 -402.28998 248.43224 2.98725 293.08012 DYNA INTERN> 82.12245 115.61572 0.00000 35.90207 32.10920 DYNA EXTERN> -152.48398 -491.32035 0.00000 -268.90035 0.00000 DYNA PRESS> 0.00000 -195.38675 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 -404.36603 240.50252 -644.86855 291.27888 DYNA PROP> 21.64573 -402.81741 248.10249 1.54862 118.82417 DYNA INTERN> 97.04399 105.25469 0.00000 40.22372 37.37077 DYNA EXTERN> -173.79964 -485.45493 0.00000 -265.50715 0.00000 DYNA PRESS> 0.00000 -79.21611 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 -404.90025 250.30658 -655.20683 303.15283 DYNA PROP> 20.72493 -402.70709 257.10924 2.19316 95.87450 DYNA INTERN> 77.63602 115.25058 0.00000 33.50006 36.90726 DYNA EXTERN> -167.65728 -487.53813 0.00000 -263.30534 0.00000 DYNA PRESS> 0.00000 -63.91633 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.66856 244.27266 -647.94122 295.84499 AVER PROP> 20.97858 -401.36709 251.17308 2.30147 266.16356 AVER INTERN> 81.91131 108.18273 0.00000 36.36784 37.72645 AVER EXTERN> -163.48907 -479.58326 0.00000 -269.05722 0.00000 AVER PRESS> 0.00000 -177.44237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1742.00000 2.80434 9.23192 8.79536 11.18102 FLUC PROP> 0.65391 2.80418 9.04970 0.41327 253.74443 FLUC INTERN> 6.62889 6.40963 0.00000 4.59695 4.12057 FLUC EXTERN> 5.88198 6.79926 0.00000 3.07093 0.00000 FLUC PRESS> 0.00000 169.16295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.89313496E-03 -6.89313496E-03 E AT STEP 0 : -397.91707 -397.91707 CORR. COEFFICIENT : -0.70961090 -0.70961090 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90025 250.30658 -655.20683 303.15283 DYNA PROP> 20.72493 -400.85351 257.10924 4.04674 95.87450 DYNA INTERN> 77.63602 115.25058 0.00000 33.50006 36.90726 DYNA EXTERN> -167.65728 -487.53813 0.00000 -263.30534 0.00000 DYNA PRESS> 0.00000 -63.91633 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 -405.20819 254.83227 -660.04046 308.63401 DYNA PROP> 19.96597 -402.73603 261.23456 2.47216 13.49471 DYNA INTERN> 63.37220 105.85172 0.00000 29.95011 48.63030 DYNA EXTERN> -151.98914 -486.83877 0.00000 -269.01687 0.00000 DYNA PRESS> 0.00000 -8.99647 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 -404.69813 244.87905 -649.57719 296.57941 DYNA PROP> 21.51401 -402.58525 251.74071 2.11288 270.23520 DYNA INTERN> 81.59713 111.90129 0.00000 34.10041 40.05877 DYNA EXTERN> -174.12485 -470.76834 0.00000 -272.34161 0.00000 DYNA PRESS> 0.00000 -180.15680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69813 244.87905 -649.57719 296.57941 DYNA PROP> 21.51401 -401.15172 251.74071 3.54641 270.23520 DYNA INTERN> 81.59713 111.90129 0.00000 34.10041 40.05877 DYNA EXTERN> -174.12485 -470.76834 0.00000 -272.34161 0.00000 DYNA PRESS> 0.00000 -180.15680 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 -405.15667 243.62341 -648.78008 295.05866 DYNA PROP> 19.91115 -402.62037 249.99912 2.53630 483.02578 DYNA INTERN> 69.50525 101.10616 0.00000 50.94269 35.00573 DYNA EXTERN> -163.57214 -467.48228 0.00000 -274.28550 0.00000 DYNA PRESS> 0.00000 -322.01718 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 -404.42768 233.21473 -637.64241 282.45244 DYNA PROP> 21.80138 -402.88775 240.67679 1.53993 638.32809 DYNA INTERN> 91.29893 106.04988 0.00000 41.39096 35.01857 DYNA EXTERN> -170.96188 -465.14336 0.00000 -275.29552 0.00000 DYNA PRESS> 0.00000 -425.55206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.42768 233.21473 -637.64241 282.45244 DYNA PROP> 21.80138 -402.64927 240.67679 1.77841 638.32809 DYNA INTERN> 91.29893 106.04988 0.00000 41.39096 35.01857 DYNA EXTERN> -170.96188 -465.14336 0.00000 -275.29552 0.00000 DYNA PRESS> 0.00000 -425.55206 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 -405.27199 252.91967 -658.19167 306.31762 DYNA PROP> 20.37883 -402.72611 259.32341 2.54589 -250.42300 DYNA INTERN> 80.69112 109.92987 0.00000 34.76124 32.85894 DYNA EXTERN> -165.21155 -479.62056 0.00000 -271.60074 0.00000 DYNA PRESS> 0.00000 166.94867 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 -405.10716 232.32825 -637.43541 281.37880 DYNA PROP> 20.58773 -402.65429 238.88032 2.45287 135.10176 DYNA INTERN> 76.81618 113.89254 0.00000 36.85881 34.27711 DYNA EXTERN> -158.01350 -470.37060 0.00000 -270.89595 0.00000 DYNA PRESS> 0.00000 -90.06784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.10716 232.32825 -637.43541 281.37880 DYNA PROP> 20.58773 -401.58437 238.88032 3.52279 135.10176 DYNA INTERN> 76.81618 113.89254 0.00000 36.85881 34.27711 DYNA EXTERN> -158.01350 -470.37060 0.00000 -270.89595 0.00000 DYNA PRESS> 0.00000 -90.06784 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 -404.05347 231.17952 -635.23299 279.98755 DYNA PROP> 22.09019 -402.86530 238.84376 1.18817 -111.07501 DYNA INTERN> 77.81952 119.11132 0.00000 39.06858 41.48505 DYNA EXTERN> -167.42964 -476.20318 0.00000 -269.08463 0.00000 DYNA PRESS> 0.00000 74.05001 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 -405.06779 244.44349 -649.51128 296.05188 DYNA PROP> 20.88266 -402.78371 250.98351 2.28409 518.77591 DYNA INTERN> 82.71296 108.47752 0.00000 40.42752 42.15785 DYNA EXTERN> -174.36867 -474.38587 0.00000 -274.53259 0.00000 DYNA PRESS> 0.00000 -345.85060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06779 244.44349 -649.51128 296.05188 DYNA PROP> 20.88266 -401.25881 250.98351 3.80898 518.77591 DYNA INTERN> 82.71296 108.47752 0.00000 40.42752 42.15785 DYNA EXTERN> -174.36867 -474.38587 0.00000 -274.53259 0.00000 DYNA PRESS> 0.00000 -345.85060 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 -405.08900 249.81208 -654.90108 302.55392 DYNA PROP> 20.61858 -402.75523 256.34010 2.33378 17.22745 DYNA INTERN> 76.12494 104.96742 0.00000 39.73018 35.00589 DYNA EXTERN> -154.18944 -487.38917 0.00000 -269.15090 0.00000 DYNA PRESS> 0.00000 -11.48497 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 -404.76821 234.47629 -639.24450 283.98035 DYNA PROP> 21.16235 -402.85924 241.42670 1.90897 -299.99406 DYNA INTERN> 75.41157 116.27933 0.00000 37.15110 40.14924 DYNA EXTERN> -173.84858 -459.66153 0.00000 -274.72564 0.00000 DYNA PRESS> 0.00000 199.99604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.97889 243.89159 -648.87048 295.38347 AVER PROP> 20.80574 -402.74582 250.59378 2.23307 232.05434 AVER INTERN> 78.82541 108.41708 0.00000 37.71687 37.86115 AVER EXTERN> -163.01898 -476.79045 0.00000 -271.88155 0.00000 AVER PRESS> 0.00000 -154.70289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1744.00000 0.36704 8.44519 8.67160 10.22819 FLUC PROP> 0.63374 0.08652 8.22985 0.38992 284.09586 FLUC INTERN> 6.32111 6.30589 0.00000 4.51700 4.22476 FLUC EXTERN> 6.44772 7.26506 0.00000 2.63018 0.00000 FLUC PRESS> 0.00000 189.39724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21222972E-04 -1.21222972E-04 E AT STEP 0 : -402.68515 -402.68515 CORR. COEFFICIENT : -0.40446676 -0.40446676 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.76821 234.47629 -639.24450 283.98035 DYNA PROP> 21.16235 -403.38306 241.42670 1.38515 -299.99406 DYNA INTERN> 75.41157 116.27933 0.00000 37.15110 40.14924 DYNA EXTERN> -173.84858 -459.66153 0.00000 -274.72564 0.00000 DYNA PRESS> 0.00000 199.99604 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 -405.28231 247.56439 -652.84671 299.83170 DYNA PROP> 20.73675 -402.88115 254.26997 2.40116 199.64013 DYNA INTERN> 76.33932 109.26729 0.00000 35.85525 33.65101 DYNA EXTERN> -162.55029 -472.42277 0.00000 -272.98652 0.00000 DYNA PRESS> 0.00000 -133.09342 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 -405.69155 245.53728 -651.22883 297.37660 DYNA PROP> 20.54629 -402.92513 251.96538 2.76642 636.74152 DYNA INTERN> 85.79466 102.07584 0.00000 32.67881 35.75077 DYNA EXTERN> -162.97890 -470.41888 0.00000 -274.13112 0.00000 DYNA PRESS> 0.00000 -424.49435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.69155 245.53728 -651.22883 297.37660 DYNA PROP> 20.54629 -404.86568 251.96538 0.82587 636.74152 DYNA INTERN> 85.79466 102.07584 0.00000 32.67881 35.75077 DYNA EXTERN> -162.97890 -470.41888 0.00000 -274.13112 0.00000 DYNA PRESS> 0.00000 -424.49435 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 -405.56016 245.21185 -650.77201 296.98247 DYNA PROP> 20.77358 -402.94022 252.03873 2.61994 -223.55853 DYNA INTERN> 68.20605 111.12378 0.00000 35.99928 38.51192 DYNA EXTERN> -154.01059 -479.57328 0.00000 -271.02916 0.00000 DYNA PRESS> 0.00000 149.03902 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 -405.91035 264.48732 -670.39767 320.32749 DYNA PROP> 20.60930 -403.00181 271.15732 2.90854 139.08042 DYNA INTERN> 72.15077 100.58491 0.00000 35.94545 30.60281 DYNA EXTERN> -157.51106 -478.01356 0.00000 -274.15700 0.00000 DYNA PRESS> 0.00000 -92.72028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.91035 264.48732 -670.39767 320.32749 DYNA PROP> 20.60930 -404.70426 271.15732 1.20610 139.08042 DYNA INTERN> 72.15077 100.58491 0.00000 35.94545 30.60281 DYNA EXTERN> -157.51106 -478.01356 0.00000 -274.15700 0.00000 DYNA PRESS> 0.00000 -92.72028 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 -405.55856 246.18269 -651.74125 298.15828 DYNA PROP> 21.47688 -403.25662 253.38252 2.30194 -63.73816 DYNA INTERN> 78.53976 115.45040 0.00000 33.26505 33.92638 DYNA EXTERN> -164.41656 -469.34968 0.00000 -279.15660 0.00000 DYNA PRESS> 0.00000 42.49211 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 -404.87943 222.35113 -627.23057 269.29526 DYNA PROP> 22.17493 -403.25705 230.30359 1.62238 428.65658 DYNA INTERN> 80.49223 120.16973 0.00000 38.23707 36.59782 DYNA EXTERN> -154.95753 -470.14429 0.00000 -277.62560 0.00000 DYNA PRESS> 0.00000 -285.77105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03653 OLD TEMPERATURE - 269.2953 NEW TEMPERATURE - 289.3269 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.6199125 VELOCITY : 6.33709599E-15 -6.72920692E-15 -1.24056906E-02 ANGULAR MOMENTUM : -150.63460 -133.70232 1.59756179E-10 KINETIC ENERGY : 0.27064792 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.64763 238.58294 -627.23057 288.95402 DYNA PROP> 22.17493 -385.99374 246.54086 2.65388 430.74719 DYNA INTERN> 80.49223 120.16973 0.00000 38.23707 36.59782 DYNA EXTERN> -154.95753 -470.14429 0.00000 -277.62560 0.00000 DYNA PRESS> 0.00000 -287.16479 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 -389.66533 249.72696 -639.39230 302.45084 DYNA PROP> 20.52697 -386.51095 256.62163 3.15439 341.01324 DYNA INTERN> 80.38312 114.75913 0.00000 31.19833 38.17283 DYNA EXTERN> -154.49820 -474.35973 0.00000 -275.04778 0.00000 DYNA PRESS> 0.00000 -227.34216 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 -388.87120 237.68417 -626.55538 287.86550 DYNA PROP> 21.86544 -386.68354 245.34454 2.18767 147.72729 DYNA INTERN> 74.33149 117.16441 0.00000 36.72743 40.91000 DYNA EXTERN> -152.55354 -468.75292 0.00000 -274.38224 0.00000 DYNA PRESS> 0.00000 -98.48486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.87120 237.68417 -626.55538 287.86550 DYNA PROP> 21.86544 -386.83858 245.34454 2.03263 147.72729 DYNA INTERN> 74.33149 117.16441 0.00000 36.72743 40.91000 DYNA EXTERN> -152.55354 -468.75292 0.00000 -274.38224 0.00000 DYNA PRESS> 0.00000 -98.48486 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 -389.72657 248.97772 -638.70429 301.54341 DYNA PROP> 20.79965 -386.56675 255.71947 3.15982 437.26903 DYNA INTERN> 80.18476 115.21721 0.00000 37.90346 35.86575 DYNA EXTERN> -156.62785 -477.48867 0.00000 -273.75895 0.00000 DYNA PRESS> 0.00000 -291.51269 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 -388.82885 248.59930 -637.42815 301.08510 DYNA PROP> 22.07282 -386.57553 256.19773 2.25332 319.00498 DYNA INTERN> 81.35452 123.04944 0.00000 34.59994 34.07989 DYNA EXTERN> -164.28809 -473.64431 0.00000 -272.57954 0.00000 DYNA PRESS> 0.00000 -212.66999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.86364 243.72817 -642.59181 295.18554 AVER PROP> 21.52770 -396.47016 250.90671 2.39348 267.86160 AVER INTERN> 82.21474 109.54943 0.00000 36.99310 36.37831 AVER EXTERN> -158.97454 -474.11380 0.00000 -274.63905 0.00000 AVER PRESS> 0.00000 -178.57440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1746.00000 7.97530 8.51212 9.12420 10.30925 FLUC PROP> 0.69465 8.03018 8.36988 0.41131 264.53431 FLUC INTERN> 6.36021 7.11551 0.00000 3.70610 4.75252 FLUC EXTERN> 5.81934 6.03725 0.00000 2.18234 0.00000 FLUC PRESS> 0.00000 176.35621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34405923E-02 2.34405923E-02 E AT STEP 0 : -408.20218 -408.20218 CORR. COEFFICIENT : 0.84266003 0.84266003 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -388.82885 248.59930 -637.42815 301.08510 DYNA PROP> 22.07282 -384.98895 256.19773 3.83989 319.00498 DYNA INTERN> 81.35452 123.04944 0.00000 34.59994 34.07989 DYNA EXTERN> -164.28809 -473.64431 0.00000 -272.57954 0.00000 DYNA PRESS> 0.00000 -212.66999 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 -389.08940 249.73747 -638.82688 302.46357 DYNA PROP> 21.97362 -386.58102 257.13643 2.50838 57.14171 DYNA INTERN> 87.52354 105.08674 0.00000 39.42090 31.62987 DYNA EXTERN> -156.77528 -478.21570 0.00000 -267.49696 0.00000 DYNA PRESS> 0.00000 -38.09447 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 -388.99792 245.04655 -634.04447 296.78227 DYNA PROP> 21.59470 -386.42581 252.35150 2.57211 687.33483 DYNA INTERN> 88.87378 118.57749 0.00000 40.22447 32.22649 DYNA EXTERN> -173.86552 -466.62863 0.00000 -273.45255 0.00000 DYNA PRESS> 0.00000 -458.22322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97405 OLD TEMPERATURE - 296.7823 NEW TEMPERATURE - 281.5809 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.6136926 VELOCITY : -1.68081814E-15 -1.12621886E-14 2.87570353E-03 ANGULAR MOMENTUM : -27.918257 40.534780 2.38134255E-11 KINETIC ENERGY : 1.45429004E-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> 873200 1746.40000 -401.56584 232.47863 -634.04447 281.56093 DYNA PROP> 21.59470 -399.13062 239.78109 2.43522 686.09834 DYNA INTERN> 88.87378 118.57749 0.00000 40.22447 32.22649 DYNA EXTERN> -173.86552 -466.62863 0.00000 -273.45255 0.00000 DYNA PRESS> 0.00000 -457.39890 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 -401.82185 254.22086 -656.04271 307.89352 DYNA PROP> 19.91723 -399.31443 260.99657 2.50742 86.09907 DYNA INTERN> 68.06557 117.13473 0.00000 38.41382 35.13827 DYNA EXTERN> -173.40625 -466.67533 0.00000 -274.71353 0.00000 DYNA PRESS> 0.00000 -57.39938 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 -400.98343 230.23071 -631.21414 278.83842 DYNA PROP> 22.32064 -399.33774 237.96926 1.64569 440.02670 DYNA INTERN> 86.39746 113.56297 0.00000 40.41738 44.06890 DYNA EXTERN> -164.27941 -474.51696 0.00000 -276.86448 0.00000 DYNA PRESS> 0.00000 -293.35113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.98343 230.23071 -631.21414 278.83842 DYNA PROP> 22.32064 -396.19662 237.96926 4.78680 440.02670 DYNA INTERN> 86.39746 113.56297 0.00000 40.41738 44.06890 DYNA EXTERN> -164.27941 -474.51696 0.00000 -276.86448 0.00000 DYNA PRESS> 0.00000 -293.35113 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 -400.68429 225.14372 -625.82801 272.67743 DYNA PROP> 22.52473 -399.26875 233.02110 1.41554 529.72806 DYNA INTERN> 85.44086 120.82464 0.00000 42.91960 44.84929 DYNA EXTERN> -171.50008 -472.70181 0.00000 -275.66051 0.00000 DYNA PRESS> 0.00000 -353.15204 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 -401.80597 255.08163 -656.88760 308.93601 DYNA PROP> 20.35349 -398.95694 261.57722 2.84903 193.07458 DYNA INTERN> 73.31729 96.86339 0.00000 36.27266 40.34874 DYNA EXTERN> -156.05261 -475.51144 0.00000 -272.12562 0.00000 DYNA PRESS> 0.00000 -128.71638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80597 255.08163 -656.88760 308.93601 DYNA PROP> 20.35349 -400.47315 261.57722 1.33282 193.07458 DYNA INTERN> 73.31729 96.86339 0.00000 36.27266 40.34874 DYNA EXTERN> -156.05261 -475.51144 0.00000 -272.12562 0.00000 DYNA PRESS> 0.00000 -128.71638 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 -401.22005 244.46793 -645.68798 296.08149 DYNA PROP> 21.50061 -399.08045 251.71965 2.13960 303.09866 DYNA INTERN> 87.38419 101.49982 0.00000 36.81499 36.73073 DYNA EXTERN> -152.28925 -483.02920 0.00000 -272.79926 0.00000 DYNA PRESS> 0.00000 -202.06577 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 -401.33240 242.88685 -644.21925 294.16660 DYNA PROP> 20.94909 -398.97471 249.94039 2.35768 541.06468 DYNA INTERN> 78.33821 110.60429 0.00000 36.39289 32.52651 DYNA EXTERN> -147.40921 -484.39139 0.00000 -270.28056 0.00000 DYNA PRESS> 0.00000 -360.70979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.33240 242.88685 -644.21925 294.16660 DYNA PROP> 20.94909 -397.95432 249.94039 3.37808 541.06468 DYNA INTERN> 78.33821 110.60429 0.00000 36.39289 32.52651 DYNA EXTERN> -147.40921 -484.39139 0.00000 -270.28056 0.00000 DYNA PRESS> 0.00000 -360.70979 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 -401.47719 238.44757 -639.92476 288.79008 DYNA PROP> 21.33944 -399.08140 245.41996 2.39579 232.60193 DYNA INTERN> 83.82987 105.84237 0.00000 35.65711 38.80890 DYNA EXTERN> -163.52954 -466.41784 0.00000 -274.11563 0.00000 DYNA PRESS> 0.00000 -155.06795 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 -401.42262 239.85995 -641.28257 290.50065 DYNA PROP> 20.53575 -398.83495 246.57704 2.58767 107.43496 DYNA INTERN> 80.12505 113.72280 0.00000 30.92927 39.48736 DYNA EXTERN> -161.23133 -475.09840 0.00000 -269.21732 0.00000 DYNA PRESS> 0.00000 -71.62330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.96635 245.35507 -644.32141 297.15592 AVER PROP> 21.30774 -396.60487 252.44116 2.36148 249.70077 AVER INTERN> 81.31277 107.49478 0.00000 37.23737 36.92626 AVER EXTERN> -159.73464 -475.04303 0.00000 -272.51492 0.00000 AVER PRESS> 0.00000 -166.46718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1748.00000 4.98533 9.21269 8.33438 11.15773 FLUC PROP> 0.73104 5.02576 9.08257 0.41169 254.22951 FLUC INTERN> 6.71383 7.39152 0.00000 4.64702 4.10293 FLUC EXTERN> 7.32522 5.45309 0.00000 2.33942 0.00000 FLUC PRESS> 0.00000 169.48634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.18061061E-02 -1.18061061E-02 E AT STEP 0 : -390.69591 -390.69591 CORR. COEFFICIENT : -0.67813159 -0.67813159 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.42262 239.85995 -641.28257 290.50065 DYNA PROP> 20.53575 -400.51229 246.57704 0.91033 107.43496 DYNA INTERN> 80.12505 113.72280 0.00000 30.92927 39.48736 DYNA EXTERN> -161.23133 -475.09840 0.00000 -269.21732 0.00000 DYNA PRESS> 0.00000 -71.62330 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 -401.84122 259.77893 -661.62014 314.62504 DYNA PROP> 19.95526 -398.88910 266.08437 2.95211 497.16902 DYNA INTERN> 81.76688 94.33233 0.00000 45.38337 30.96344 DYNA EXTERN> -160.31723 -485.89917 0.00000 -267.84978 0.00000 DYNA PRESS> 0.00000 -331.44601 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 -401.03195 243.37924 -644.41119 294.76294 DYNA PROP> 21.44516 -399.05680 250.66553 1.97516 296.96477 DYNA INTERN> 87.84683 102.01298 0.00000 32.48459 36.60914 DYNA EXTERN> -156.73986 -479.64744 0.00000 -266.97743 0.00000 DYNA PRESS> 0.00000 -197.97652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.03195 243.37924 -644.41119 294.76294 DYNA PROP> 21.44516 -400.64449 250.66553 0.38746 296.96477 DYNA INTERN> 87.84683 102.01298 0.00000 32.48459 36.60914 DYNA EXTERN> -156.73986 -479.64744 0.00000 -266.97743 0.00000 DYNA PRESS> 0.00000 -197.97652 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 -401.18782 246.63116 -647.81898 298.70143 DYNA PROP> 21.26415 -398.97304 253.59071 2.21478 155.78991 DYNA INTERN> 80.28472 105.99777 0.00000 41.95152 35.11032 DYNA EXTERN> -163.41709 -482.80316 0.00000 -264.94306 0.00000 DYNA PRESS> 0.00000 -103.85994 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 -401.66437 251.64626 -653.31063 304.77535 DYNA PROP> 20.73342 -399.08059 258.28650 2.58378 299.38525 DYNA INTERN> 73.38379 118.05909 0.00000 30.72570 40.51435 DYNA EXTERN> -177.21535 -468.30464 0.00000 -270.47357 0.00000 DYNA PRESS> 0.00000 -199.59016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99283 OLD TEMPERATURE - 304.7754 NEW TEMPERATURE - 300.4179 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.5685946 VELOCITY : 2.55096223E-15 -1.06907205E-15 7.98005928E-04 ANGULAR MOMENTUM : 151.92199 172.00870 3.02192475E-11 KINETIC ENERGY : 1.11988917E-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> 874400 1748.80000 -405.31375 247.99687 -653.31063 300.35548 DYNA PROP> 20.73342 -403.10225 254.63631 2.21150 298.96917 DYNA INTERN> 73.38379 118.05909 0.00000 30.72570 40.51435 DYNA EXTERN> -177.21535 -468.30464 0.00000 -270.47357 0.00000 DYNA PRESS> 0.00000 -199.31278 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 -405.54461 243.14209 -648.68670 294.47572 DYNA PROP> 20.03775 -402.83076 249.67770 2.71386 270.98243 DYNA INTERN> 75.06085 105.45954 0.00000 33.98010 32.89058 DYNA EXTERN> -156.55773 -464.18824 0.00000 -275.33180 0.00000 DYNA PRESS> 0.00000 -180.65496 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 -405.21531 248.56717 -653.78248 301.04619 DYNA PROP> 21.58483 -402.75082 255.65085 2.46449 351.13307 DYNA INTERN> 85.76583 102.42540 0.00000 41.32205 30.13888 DYNA EXTERN> -166.99987 -472.81890 0.00000 -273.61588 0.00000 DYNA PRESS> 0.00000 -234.08872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.21531 248.56717 -653.78248 301.04619 DYNA PROP> 21.58483 -402.58243 255.65085 2.63288 351.13307 DYNA INTERN> 85.76583 102.42540 0.00000 41.32205 30.13888 DYNA EXTERN> -166.99987 -472.81890 0.00000 -273.61588 0.00000 DYNA PRESS> 0.00000 -234.08872 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 -404.83319 240.78683 -645.62002 291.62321 DYNA PROP> 21.10670 -402.64365 247.99139 2.18955 -286.33397 DYNA INTERN> 80.86351 109.74873 0.00000 30.72841 34.49611 DYNA EXTERN> -159.23968 -476.69224 0.00000 -265.52486 0.00000 DYNA PRESS> 0.00000 190.88932 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 -405.10929 251.53665 -656.64595 304.64260 DYNA PROP> 21.37973 -402.60050 258.68444 2.50879 27.67045 DYNA INTERN> 79.91014 105.28854 0.00000 35.14663 33.94956 DYNA EXTERN> -161.93894 -482.90537 0.00000 -266.09649 0.00000 DYNA PRESS> 0.00000 -18.44697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.10929 251.53665 -656.64595 304.64260 DYNA PROP> 21.37973 -405.44508 258.68444 -0.33578 27.67045 DYNA INTERN> 79.91014 105.28854 0.00000 35.14663 33.94956 DYNA EXTERN> -161.93894 -482.90537 0.00000 -266.09649 0.00000 DYNA PRESS> 0.00000 -18.44697 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 -404.64165 242.01562 -646.65727 293.11144 DYNA PROP> 22.63285 -402.67884 249.74792 1.96281 543.88993 DYNA INTERN> 90.78042 109.78025 0.00000 27.27690 33.67323 DYNA EXTERN> -166.04120 -475.03056 0.00000 -267.09633 0.00000 DYNA PRESS> 0.00000 -362.59329 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 -405.83253 252.77603 -658.60857 306.14365 DYNA PROP> 20.35017 -402.55647 259.24552 3.27607 536.61979 DYNA INTERN> 84.38216 98.34964 0.00000 31.26006 39.18944 DYNA EXTERN> -153.33536 -493.72859 0.00000 -264.72592 0.00000 DYNA PRESS> 0.00000 -357.74653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.55643 245.12344 -648.67987 296.87539 AVER PROP> 21.21734 -401.20093 252.18457 2.35550 256.21577 AVER INTERN> 81.33088 106.62942 0.00000 35.60800 37.29758 AVER EXTERN> -162.51812 -478.05549 0.00000 -268.97214 0.00000 AVER PRESS> 0.00000 -170.81051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1750.00000 1.87743 8.49080 8.38659 10.28343 FLUC PROP> 0.62429 1.81416 8.25244 0.38814 264.55413 FLUC INTERN> 6.77758 6.86316 0.00000 4.45860 4.44357 FLUC EXTERN> 7.27334 7.29370 0.00000 3.57660 0.00000 FLUC PRESS> 0.00000 176.36942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.24868917E-03 -5.24868917E-03 E AT STEP 0 : -398.57396 -398.57396 CORR. COEFFICIENT : -0.83518606 -0.83518606 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.83253 252.77603 -658.60857 306.14365 DYNA PROP> 20.35017 -400.63437 259.24552 5.19816 536.61979 DYNA INTERN> 84.38216 98.34964 0.00000 31.26006 39.18944 DYNA EXTERN> -153.33536 -493.72859 0.00000 -264.72592 0.00000 DYNA PRESS> 0.00000 -357.74653 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 -405.63906 245.51619 -651.15525 297.35106 DYNA PROP> 20.55100 -402.63277 252.10540 3.00630 -300.60185 DYNA INTERN> 66.37416 116.39806 0.00000 45.59918 41.97789 DYNA EXTERN> -171.53264 -482.97114 0.00000 -267.00076 0.00000 DYNA PRESS> 0.00000 200.40124 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 -405.55589 241.94018 -647.49607 293.02006 DYNA PROP> 20.36282 -402.63703 248.45906 2.91886 546.84978 DYNA INTERN> 81.23004 107.45295 0.00000 38.05733 38.53114 DYNA EXTERN> -172.79191 -469.38746 0.00000 -270.58816 0.00000 DYNA PRESS> 0.00000 -364.56652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55589 241.94018 -647.49607 293.02006 DYNA PROP> 20.36282 -406.00574 248.45906 -0.44985 546.84978 DYNA INTERN> 81.23004 107.45295 0.00000 38.05733 38.53114 DYNA EXTERN> -172.79191 -469.38746 0.00000 -270.58816 0.00000 DYNA PRESS> 0.00000 -364.56652 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 -404.71409 243.12814 -647.84222 294.45883 DYNA PROP> 21.37476 -402.62672 250.23757 2.08737 315.68237 DYNA INTERN> 82.61217 104.30084 0.00000 36.32118 38.27130 DYNA EXTERN> -159.15023 -483.97392 0.00000 -266.22356 0.00000 DYNA PRESS> 0.00000 -210.45491 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 -405.03075 244.57187 -649.60262 296.20738 DYNA PROP> 21.05797 -402.52528 251.44162 2.50547 308.21895 DYNA INTERN> 83.49641 106.94075 0.00000 32.89175 37.69457 DYNA EXTERN> -168.58147 -475.73834 0.00000 -266.30629 0.00000 DYNA PRESS> 0.00000 -205.47930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03075 244.57187 -649.60262 296.20738 DYNA PROP> 21.05797 -402.06230 251.44162 2.96845 308.21895 DYNA INTERN> 83.49641 106.94075 0.00000 32.89175 37.69457 DYNA EXTERN> -168.58147 -475.73834 0.00000 -266.30629 0.00000 DYNA PRESS> 0.00000 -205.47930 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 -404.35765 228.25122 -632.60887 276.44101 DYNA PROP> 22.52972 -402.78940 235.93965 1.56825 -286.96243 DYNA INTERN> 85.38158 112.69873 0.00000 37.49948 37.72458 DYNA EXTERN> -162.04644 -474.95711 0.00000 -268.90968 0.00000 DYNA PRESS> 0.00000 191.30828 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 -405.51777 247.82249 -653.34027 300.14429 DYNA PROP> 20.43037 -402.60178 254.02167 2.91599 363.08250 DYNA INTERN> 81.02295 111.05024 0.00000 36.44637 30.96102 DYNA EXTERN> -173.71934 -466.72272 0.00000 -272.37878 0.00000 DYNA PRESS> 0.00000 -242.05500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51777 247.82249 -653.34027 300.14429 DYNA PROP> 20.43037 -401.95022 254.02167 3.56755 363.08250 DYNA INTERN> 81.02295 111.05024 0.00000 36.44637 30.96102 DYNA EXTERN> -173.71934 -466.72272 0.00000 -272.37878 0.00000 DYNA PRESS> 0.00000 -242.05500 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 -405.52671 253.46830 -658.99500 306.98207 DYNA PROP> 20.72696 -402.81058 259.85758 2.71613 628.49317 DYNA INTERN> 77.07806 98.52991 0.00000 32.68330 41.60308 DYNA EXTERN> -172.99210 -464.13643 0.00000 -271.76083 0.00000 DYNA PRESS> 0.00000 -418.99545 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 -405.02726 234.63091 -639.65817 284.16762 DYNA PROP> 21.21137 -402.62711 241.24866 2.40015 268.91556 DYNA INTERN> 87.39353 102.19581 0.00000 36.25823 37.15909 DYNA EXTERN> -153.11318 -484.69895 0.00000 -264.85270 0.00000 DYNA PRESS> 0.00000 -179.27704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.02726 234.63091 -639.65817 284.16762 DYNA PROP> 21.21137 -405.62620 241.24866 -0.59893 268.91556 DYNA INTERN> 87.39353 102.19581 0.00000 36.25823 37.15909 DYNA EXTERN> -153.11318 -484.69895 0.00000 -264.85270 0.00000 DYNA PRESS> 0.00000 -179.27704 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 -405.03372 242.20479 -647.23851 293.34054 DYNA PROP> 21.18025 -402.72938 248.97435 2.30435 -172.70940 DYNA INTERN> 77.47023 104.09008 0.00000 33.30069 40.23688 DYNA EXTERN> -165.18108 -470.58545 0.00000 -266.56987 0.00000 DYNA PRESS> 0.00000 115.13960 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 -404.93968 241.56234 -646.50202 292.56246 DYNA PROP> 21.55029 -402.74577 248.67270 2.19391 254.81484 DYNA INTERN> 83.04951 110.11247 0.00000 30.50590 45.14717 DYNA EXTERN> -160.29275 -489.33934 0.00000 -265.68499 0.00000 DYNA PRESS> 0.00000 -169.87656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.98942 243.79729 -648.78671 295.26926 AVER PROP> 21.27571 -402.67366 250.74987 2.31576 250.71694 AVER INTERN> 81.26164 105.31748 0.00000 35.96834 39.06094 AVER EXTERN> -166.07282 -476.13658 0.00000 -268.18572 0.00000 AVER PRESS> 0.00000 -167.14463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1752.00000 0.35716 8.43002 8.65463 10.20982 FLUC PROP> 0.58892 0.09972 8.22188 0.37804 262.06614 FLUC INTERN> 6.12118 7.04901 0.00000 4.31037 4.15084 FLUC EXTERN> 7.05135 7.75648 0.00000 2.56364 0.00000 FLUC PRESS> 0.00000 174.71076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.03527337E-04 -1.03527337E-04 E AT STEP 0 : -402.62184 -402.62184 CORR. COEFFICIENT : -0.29971038 -0.29971038 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.93968 241.56234 -646.50202 292.56246 DYNA PROP> 21.55029 -403.30736 248.67270 1.63232 254.81484 DYNA INTERN> 83.04951 110.11247 0.00000 30.50590 45.14717 DYNA EXTERN> -160.29275 -489.33934 0.00000 -265.68499 0.00000 DYNA PRESS> 0.00000 -169.87656 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 -405.11790 244.26839 -649.38628 295.83982 DYNA PROP> 21.18968 -402.51667 250.99151 2.60123 34.82768 DYNA INTERN> 79.90267 99.92866 0.00000 42.13794 37.42890 DYNA EXTERN> -164.53595 -483.18111 0.00000 -261.06740 0.00000 DYNA PRESS> 0.00000 -23.21845 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 -404.73021 237.00749 -641.73770 287.04595 DYNA PROP> 21.51687 -402.54447 244.01363 2.18574 215.78329 DYNA INTERN> 83.13089 112.02053 0.00000 31.96055 37.72402 DYNA EXTERN> -165.47710 -477.41713 0.00000 -263.67947 0.00000 DYNA PRESS> 0.00000 -143.85553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73021 237.00749 -641.73770 287.04595 DYNA PROP> 21.51687 -402.79959 244.01363 1.93062 215.78329 DYNA INTERN> 83.13089 112.02053 0.00000 31.96055 37.72402 DYNA EXTERN> -165.47710 -477.41713 0.00000 -263.67947 0.00000 DYNA PRESS> 0.00000 -143.85553 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 -405.08146 254.18383 -659.26529 307.84866 DYNA PROP> 21.82558 -402.70973 261.18255 2.37173 80.17305 DYNA INTERN> 87.17972 96.22762 0.00000 33.10826 35.51243 DYNA EXTERN> -156.19077 -490.85894 0.00000 -264.24361 0.00000 DYNA PRESS> 0.00000 -53.44870 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 -404.62987 248.22186 -652.85173 300.62797 DYNA PROP> 22.13259 -402.71224 255.60571 1.91763 338.76291 DYNA INTERN> 85.07729 111.98247 0.00000 37.80348 35.34867 DYNA EXTERN> -174.48818 -480.34348 0.00000 -268.23197 0.00000 DYNA PRESS> 0.00000 -225.84194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.62987 248.22186 -652.85173 300.62797 DYNA PROP> 22.13259 -403.69599 255.60571 0.93389 338.76291 DYNA INTERN> 85.07729 111.98247 0.00000 37.80348 35.34867 DYNA EXTERN> -174.48818 -480.34348 0.00000 -268.23197 0.00000 DYNA PRESS> 0.00000 -225.84194 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 -405.30576 256.28519 -661.59095 310.39368 DYNA PROP> 21.11391 -402.68606 263.32150 2.61970 639.50550 DYNA INTERN> 80.31478 115.14767 0.00000 32.24749 32.52041 DYNA EXTERN> -175.63992 -475.63995 0.00000 -270.54145 0.00000 DYNA PRESS> 0.00000 -426.33700 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 -405.09109 251.27531 -656.36640 304.32608 DYNA PROP> 21.44642 -402.72968 258.43212 2.36142 413.82742 DYNA INTERN> 90.84054 107.27390 0.00000 36.36482 29.06367 DYNA EXTERN> -164.69123 -484.16141 0.00000 -271.05670 0.00000 DYNA PRESS> 0.00000 -275.88495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.09109 251.27531 -656.36640 304.32608 DYNA PROP> 21.44642 -404.97096 258.43212 0.12013 413.82742 DYNA INTERN> 90.84054 107.27390 0.00000 36.36482 29.06367 DYNA EXTERN> -164.69123 -484.16141 0.00000 -271.05670 0.00000 DYNA PRESS> 0.00000 -275.88495 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 -404.54713 242.84729 -647.39442 294.11869 DYNA PROP> 22.10158 -402.63141 250.33410 1.91572 -160.12651 DYNA INTERN> 83.08175 112.70842 0.00000 35.79739 34.19628 DYNA EXTERN> -154.56155 -492.91246 0.00000 -265.70424 0.00000 DYNA PRESS> 0.00000 106.75101 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 -405.08519 246.70453 -651.78973 298.79030 DYNA PROP> 21.85466 -402.65399 253.89574 2.43120 -352.99618 DYNA INTERN> 83.47950 102.87509 0.00000 33.59759 39.60181 DYNA EXTERN> -177.39024 -469.24852 0.00000 -264.70496 0.00000 DYNA PRESS> 0.00000 235.33078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08519 246.70453 -651.78973 298.79030 DYNA PROP> 21.85466 -405.58495 253.89574 -0.49975 -352.99618 DYNA INTERN> 83.47950 102.87509 0.00000 33.59759 39.60181 DYNA EXTERN> -177.39024 -469.24852 0.00000 -264.70496 0.00000 DYNA PRESS> 0.00000 235.33078 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 -404.48601 237.07626 -641.56227 287.12924 DYNA PROP> 22.33978 -402.69851 244.61883 1.78750 629.14630 DYNA INTERN> 91.64728 104.07466 0.00000 38.44419 42.27099 DYNA EXTERN> -177.75150 -467.63686 0.00000 -272.61104 0.00000 DYNA PRESS> 0.00000 -419.43087 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 -405.22762 242.14385 -647.37147 293.26674 DYNA PROP> 20.98576 -402.61357 249.07236 2.61405 -340.69329 DYNA INTERN> 73.72879 103.13328 0.00000 51.64039 34.58753 DYNA EXTERN> -168.80198 -473.54441 0.00000 -268.11506 0.00000 DYNA PRESS> 0.00000 227.12886 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.99657 246.47440 -651.47097 298.51158 AVER PROP> 21.56357 -402.62744 253.57901 2.36914 253.17144 AVER INTERN> 84.12477 107.62527 0.00000 35.99879 37.16087 AVER EXTERN> -168.68371 -480.45156 0.00000 -267.24540 0.00000 AVER PRESS> 0.00000 -168.78096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1754.00000 0.39983 8.33359 8.58162 10.09303 FLUC PROP> 0.63782 0.08740 8.08042 0.42681 277.66843 FLUC INTERN> 6.51767 7.28390 0.00000 3.74117 4.32129 FLUC EXTERN> 6.43658 6.24562 0.00000 2.98763 0.00000 FLUC PRESS> 0.00000 185.11229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.54306727E-05 -3.54306727E-05 E AT STEP 0 : -402.60970 -402.60970 CORR. COEFFICIENT : -0.11702844 -0.11702844 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22762 242.14385 -647.37147 293.26674 DYNA PROP> 20.98576 -401.32180 249.07236 3.90582 -340.69329 DYNA INTERN> 73.72879 103.13328 0.00000 51.64039 34.58753 DYNA EXTERN> -168.80198 -473.54441 0.00000 -268.11506 0.00000 DYNA PRESS> 0.00000 227.12886 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 -405.60042 264.75141 -670.35183 320.64734 DYNA PROP> 20.78582 -402.50867 271.33846 3.09175 53.41910 DYNA INTERN> 78.61386 97.06642 0.00000 37.32650 31.55875 DYNA EXTERN> -173.13362 -474.68968 0.00000 -267.09406 0.00000 DYNA PRESS> 0.00000 -35.61273 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 -404.45674 234.85258 -639.30932 284.43609 DYNA PROP> 22.60759 -402.55787 242.37095 1.89887 162.25011 DYNA INTERN> 95.87255 99.53454 0.00000 44.89766 36.40199 DYNA EXTERN> -172.62423 -477.76765 0.00000 -265.62417 0.00000 DYNA PRESS> 0.00000 -108.16674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.45674 234.85258 -639.30932 284.43609 DYNA PROP> 22.60759 -404.11137 242.37095 0.34537 162.25011 DYNA INTERN> 95.87255 99.53454 0.00000 44.89766 36.40199 DYNA EXTERN> -172.62423 -477.76765 0.00000 -265.62417 0.00000 DYNA PRESS> 0.00000 -108.16674 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 -404.91354 241.37768 -646.29122 292.33881 DYNA PROP> 22.09491 -402.65402 248.57410 2.25952 299.41135 DYNA INTERN> 91.91810 106.85987 0.00000 42.06120 36.16992 DYNA EXTERN> -171.73194 -483.52801 0.00000 -268.04037 0.00000 DYNA PRESS> 0.00000 -199.60757 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 -405.44404 252.37012 -657.81416 305.65204 DYNA PROP> 20.64126 -402.60143 258.97069 2.84260 146.02425 DYNA INTERN> 75.20489 105.77978 0.00000 37.96195 34.52195 DYNA EXTERN> -164.93432 -477.81448 0.00000 -268.53393 0.00000 DYNA PRESS> 0.00000 -97.34950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.44404 252.37012 -657.81416 305.65204 DYNA PROP> 20.64126 -401.28826 258.97069 4.15578 146.02425 DYNA INTERN> 75.20489 105.77978 0.00000 37.96195 34.52195 DYNA EXTERN> -164.93432 -477.81448 0.00000 -268.53393 0.00000 DYNA PRESS> 0.00000 -97.34950 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 -404.87325 228.73988 -633.61312 277.03283 DYNA PROP> 22.01867 -402.73344 236.07417 2.13980 -175.08471 DYNA INTERN> 84.33126 120.48794 0.00000 32.14517 42.66422 DYNA EXTERN> -163.06868 -483.95294 0.00000 -266.22010 0.00000 DYNA PRESS> 0.00000 116.72314 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 -405.82584 261.63969 -667.46553 316.87866 DYNA PROP> 20.74987 -402.67687 268.04806 3.14897 186.64935 DYNA INTERN> 78.29780 103.40895 0.00000 30.64835 36.40400 DYNA EXTERN> -169.40994 -477.67164 0.00000 -269.14305 0.00000 DYNA PRESS> 0.00000 -124.43290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82584 261.63969 -667.46553 316.87866 DYNA PROP> 20.74987 -403.32610 268.04806 2.49974 186.64935 DYNA INTERN> 78.29780 103.40895 0.00000 30.64835 36.40400 DYNA EXTERN> -169.40994 -477.67164 0.00000 -269.14305 0.00000 DYNA PRESS> 0.00000 -124.43290 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 -405.25724 246.08614 -651.34338 298.04135 DYNA PROP> 21.38250 -402.60177 252.95338 2.65547 317.20312 DYNA INTERN> 81.82794 114.27932 0.00000 41.03008 33.42001 DYNA EXTERN> -171.50850 -481.11020 0.00000 -269.28203 0.00000 DYNA PRESS> 0.00000 -211.46874 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 -405.41959 233.32749 -638.74707 282.58901 DYNA PROP> 21.02904 -402.68732 240.06587 2.73227 59.81705 DYNA INTERN> 81.10344 121.90878 0.00000 34.71070 39.07250 DYNA EXTERN> -166.64232 -473.37883 0.00000 -275.52135 0.00000 DYNA PRESS> 0.00000 -39.87803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.41959 233.32749 -638.74707 282.58901 DYNA PROP> 21.02904 -402.56320 240.06587 2.85639 59.81705 DYNA INTERN> 81.10344 121.90878 0.00000 34.71070 39.07250 DYNA EXTERN> -166.64232 -473.37883 0.00000 -275.52135 0.00000 DYNA PRESS> 0.00000 -39.87803 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 -404.68961 240.89599 -645.58561 291.75542 DYNA PROP> 22.64242 -402.68583 248.48414 2.00378 60.00507 DYNA INTERN> 92.13350 109.74292 0.00000 25.27848 36.28584 DYNA EXTERN> -164.40144 -471.22280 0.00000 -273.40210 0.00000 DYNA PRESS> 0.00000 -40.00338 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 -404.98178 248.29119 -653.27297 300.71194 DYNA PROP> 22.16590 -402.68368 255.74511 2.29810 25.89875 DYNA INTERN> 92.34878 102.08117 0.00000 40.32770 32.54145 DYNA EXTERN> -177.02385 -474.89145 0.00000 -268.65676 0.00000 DYNA PRESS> 0.00000 -17.26583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.00925 246.10849 -651.11774 298.06841 AVER PROP> 21.65806 -402.63236 253.24315 2.37689 249.05641 AVER INTERN> 84.05100 109.24749 0.00000 34.69498 37.73568 AVER EXTERN> -167.57995 -480.12554 0.00000 -269.14141 0.00000 AVER PRESS> 0.00000 -166.03761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1756.00000 0.33337 8.32442 8.51961 10.08192 FLUC PROP> 0.58699 0.08953 8.14122 0.35399 282.70365 FLUC INTERN> 6.32785 6.41466 0.00000 5.13994 4.19023 FLUC EXTERN> 6.28421 7.29536 0.00000 3.15540 0.00000 FLUC PRESS> 0.00000 188.46910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.31311588E-04 -1.31311588E-04 E AT STEP 0 : -402.56664 -402.56664 CORR. COEFFICIENT : -0.42340603 -0.42340603 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.98178 248.29119 -653.27297 300.71194 DYNA PROP> 22.16590 -404.10470 255.74511 0.87708 25.89875 DYNA INTERN> 92.34878 102.08117 0.00000 40.32770 32.54145 DYNA EXTERN> -177.02385 -474.89145 0.00000 -268.65676 0.00000 DYNA PRESS> 0.00000 -17.26583 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 -404.73780 233.36461 -638.10241 282.63397 DYNA PROP> 22.81153 -402.66411 241.22152 2.07368 335.53366 DYNA INTERN> 86.95552 115.19126 0.00000 30.11295 37.88676 DYNA EXTERN> -163.85771 -473.78539 0.00000 -270.60580 0.00000 DYNA PRESS> 0.00000 -223.68910 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 -403.92422 236.35341 -640.27763 286.25378 DYNA PROP> 23.52787 -402.56879 244.78961 1.35543 471.16820 DYNA INTERN> 87.61390 118.04496 0.00000 35.05369 41.63598 DYNA EXTERN> -171.34421 -485.99742 0.00000 -265.28453 0.00000 DYNA PRESS> 0.00000 -314.11213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92422 236.35341 -640.27763 286.25378 DYNA PROP> 23.52787 -402.09231 244.78961 1.83191 471.16820 DYNA INTERN> 87.61390 118.04496 0.00000 35.05369 41.63598 DYNA EXTERN> -171.34421 -485.99742 0.00000 -265.28453 0.00000 DYNA PRESS> 0.00000 -314.11213 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 -405.11187 245.93132 -651.04319 297.85383 DYNA PROP> 21.47490 -402.34582 253.07237 2.76606 -11.60240 DYNA INTERN> 80.74919 111.32848 0.00000 35.07814 37.51919 DYNA EXTERN> -180.49825 -465.85853 0.00000 -269.36141 0.00000 DYNA PRESS> 0.00000 7.73493 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 -405.55702 253.94943 -659.50645 307.56478 DYNA PROP> 20.90797 -402.43088 260.79814 3.12614 68.44437 DYNA INTERN> 73.56678 116.39827 0.00000 33.92999 33.80967 DYNA EXTERN> -159.33963 -492.24439 0.00000 -265.62716 0.00000 DYNA PRESS> 0.00000 -45.62958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55702 253.94943 -659.50645 307.56478 DYNA PROP> 20.90797 -402.80444 260.79814 2.75258 68.44437 DYNA INTERN> 73.56678 116.39827 0.00000 33.92999 33.80967 DYNA EXTERN> -159.33963 -492.24439 0.00000 -265.62716 0.00000 DYNA PRESS> 0.00000 -45.62958 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 -404.51836 227.21210 -631.73046 275.18250 DYNA PROP> 22.49600 -402.46852 234.78449 2.04984 312.05000 DYNA INTERN> 88.89372 103.68393 0.00000 49.59914 38.61669 DYNA EXTERN> -159.48307 -487.88201 0.00000 -265.15886 0.00000 DYNA PRESS> 0.00000 -208.03333 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 -404.81097 249.84282 -654.65378 302.59116 DYNA PROP> 21.67470 -402.60734 257.29800 2.20363 58.31263 DYNA INTERN> 78.17421 112.66363 0.00000 39.72032 36.90650 DYNA EXTERN> -164.74034 -489.59539 0.00000 -267.78270 0.00000 DYNA PRESS> 0.00000 -38.87508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81097 249.84282 -654.65378 302.59116 DYNA PROP> 21.67470 -403.54214 257.29800 1.26882 58.31263 DYNA INTERN> 78.17421 112.66363 0.00000 39.72032 36.90650 DYNA EXTERN> -164.74034 -489.59539 0.00000 -267.78270 0.00000 DYNA PRESS> 0.00000 -38.87508 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 -405.00237 257.27902 -662.28139 311.59734 DYNA PROP> 20.69089 -402.59161 264.45522 2.41076 469.78226 DYNA INTERN> 84.12864 113.87876 0.00000 33.70747 30.89566 DYNA EXTERN> -167.86782 -484.42298 0.00000 -272.60112 0.00000 DYNA PRESS> 0.00000 -313.18817 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 -404.26138 238.95615 -643.21753 289.40603 DYNA PROP> 21.86818 -402.62547 246.57856 1.63591 89.38683 DYNA INTERN> 77.16421 123.88599 0.00000 43.20385 33.56048 DYNA EXTERN> -162.89725 -492.50165 0.00000 -265.63316 0.00000 DYNA PRESS> 0.00000 -59.59122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.26138 238.95615 -643.21753 289.40603 DYNA PROP> 21.86818 -402.52256 246.57856 1.73883 89.38683 DYNA INTERN> 77.16421 123.88599 0.00000 43.20385 33.56048 DYNA EXTERN> -162.89725 -492.50165 0.00000 -265.63316 0.00000 DYNA PRESS> 0.00000 -59.59122 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 -404.43350 238.59357 -643.02707 288.96690 DYNA PROP> 21.90894 -402.59924 246.07729 1.83426 422.19536 DYNA INTERN> 91.22416 108.49908 0.00000 34.56519 38.06151 DYNA EXTERN> -152.84300 -491.10885 0.00000 -271.42515 0.00000 DYNA PRESS> 0.00000 -281.46357 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 -405.65353 249.56785 -655.22138 302.25813 DYNA PROP> 19.49390 -402.59268 255.73401 3.06086 290.64384 DYNA INTERN> 68.54328 115.11416 0.00000 40.48464 40.86241 DYNA EXTERN> -163.29461 -483.84571 0.00000 -273.08554 0.00000 DYNA PRESS> 0.00000 -193.76256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.97605 246.82961 -651.80566 298.94178 AVER PROP> 21.66677 -402.55585 254.08771 2.42020 252.94288 AVER INTERN> 82.78039 110.45570 0.00000 37.02806 35.63228 AVER EXTERN> -165.74781 -483.42941 0.00000 -268.52487 0.00000 AVER PRESS> 0.00000 -168.62859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1758.00000 0.36289 7.84736 8.09807 9.50414 FLUC PROP> 0.66857 0.09115 7.62838 0.38803 244.14783 FLUC INTERN> 6.33892 7.26395 0.00000 5.64241 4.21665 FLUC EXTERN> 6.78060 6.79772 0.00000 2.55710 0.00000 FLUC PRESS> 0.00000 162.76522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.41109415E-05 -6.41109415E-05 E AT STEP 0 : -402.52376 -402.52376 CORR. COEFFICIENT : -0.20304716 -0.20304716 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.65353 249.56785 -655.22138 302.25813 DYNA PROP> 19.49390 -404.67049 255.73401 0.98305 290.64384 DYNA INTERN> 68.54328 115.11416 0.00000 40.48464 40.86241 DYNA EXTERN> -163.29461 -483.84571 0.00000 -273.08554 0.00000 DYNA PRESS> 0.00000 -193.76256 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 -404.57009 246.80671 -651.37680 298.91404 DYNA PROP> 21.47809 -402.59601 253.90010 1.97409 578.32207 DYNA INTERN> 76.40353 110.96158 0.00000 34.17005 42.53492 DYNA EXTERN> -169.70956 -476.19746 0.00000 -269.53987 0.00000 DYNA PRESS> 0.00000 -385.54805 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 -404.64901 250.16162 -654.81063 302.97726 DYNA PROP> 21.36004 -402.68721 257.21860 1.96180 370.97453 DYNA INTERN> 86.48181 113.87832 0.00000 24.98062 35.95513 DYNA EXTERN> -163.85836 -484.65437 0.00000 -267.59377 0.00000 DYNA PRESS> 0.00000 -247.31635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.64901 250.16162 -654.81063 302.97726 DYNA PROP> 21.36004 -402.17881 257.21860 2.47019 370.97453 DYNA INTERN> 86.48181 113.87832 0.00000 24.98062 35.95513 DYNA EXTERN> -163.85836 -484.65437 0.00000 -267.59377 0.00000 DYNA PRESS> 0.00000 -247.31635 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 -405.10623 236.47790 -641.58413 286.40456 DYNA PROP> 20.84821 -402.48826 243.06019 2.61796 153.54181 DYNA INTERN> 86.66391 110.60580 0.00000 37.80725 42.23930 DYNA EXTERN> -178.40004 -473.93692 0.00000 -266.56343 0.00000 DYNA PRESS> 0.00000 -102.36121 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 -404.53428 240.20094 -644.73522 290.91362 DYNA PROP> 21.99362 -402.57194 247.60698 1.96234 142.15491 DYNA INTERN> 78.27270 121.75179 0.00000 30.92860 38.77691 DYNA EXTERN> -167.38312 -480.38464 0.00000 -266.69745 0.00000 DYNA PRESS> 0.00000 -94.76994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53428 240.20094 -644.73522 290.91362 DYNA PROP> 21.99362 -404.47453 247.60698 0.05975 142.15491 DYNA INTERN> 78.27270 121.75179 0.00000 30.92860 38.77691 DYNA EXTERN> -167.38312 -480.38464 0.00000 -266.69745 0.00000 DYNA PRESS> 0.00000 -94.76994 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 -404.83366 258.31730 -663.15096 312.85482 DYNA PROP> 21.06346 -402.32447 265.25231 2.50919 108.77125 DYNA INTERN> 81.33517 108.60590 0.00000 33.18558 31.14807 DYNA EXTERN> -171.33790 -480.95345 0.00000 -265.13432 0.00000 DYNA PRESS> 0.00000 -72.51417 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 -405.25489 257.76086 -663.01576 312.18091 DYNA PROP> 20.98308 -402.50388 264.39646 2.75101 -200.21325 DYNA INTERN> 73.75739 99.38645 0.00000 31.77729 45.29927 DYNA EXTERN> -162.16260 -485.36340 0.00000 -265.71016 0.00000 DYNA PRESS> 0.00000 133.47550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25489 257.76086 -663.01576 312.18091 DYNA PROP> 20.98308 -401.40254 264.39646 3.85236 -200.21325 DYNA INTERN> 73.75739 99.38645 0.00000 31.77729 45.29927 DYNA EXTERN> -162.16260 -485.36340 0.00000 -265.71016 0.00000 DYNA PRESS> 0.00000 133.47550 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 -404.82648 245.63470 -650.46118 297.49460 DYNA PROP> 21.59519 -402.67928 252.98851 2.14720 552.26782 DYNA INTERN> 80.72878 103.98095 0.00000 33.58471 38.94137 DYNA EXTERN> -159.62952 -482.56410 0.00000 -265.50339 0.00000 DYNA PRESS> 0.00000 -368.17855 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 -404.18658 250.28586 -654.47244 303.12774 DYNA PROP> 22.72982 -402.78003 258.35507 1.40655 648.39709 DYNA INTERN> 95.30224 101.45053 0.00000 33.77376 32.83602 DYNA EXTERN> -169.36084 -479.29444 0.00000 -269.17970 0.00000 DYNA PRESS> 0.00000 -432.26472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.18658 250.28586 -654.47244 303.12774 DYNA PROP> 22.72982 -401.68573 258.35507 2.50085 648.39709 DYNA INTERN> 95.30224 101.45053 0.00000 33.77376 32.83602 DYNA EXTERN> -169.36084 -479.29444 0.00000 -269.17970 0.00000 DYNA PRESS> 0.00000 -432.26472 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 -404.25625 222.35927 -626.61552 269.30512 DYNA PROP> 23.04123 -402.73320 230.35274 1.52305 -144.01450 DYNA INTERN> 93.74742 103.88188 0.00000 36.37317 37.50511 DYNA EXTERN> -150.30030 -481.06594 0.00000 -266.75686 0.00000 DYNA PRESS> 0.00000 96.00966 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 -405.57606 252.66616 -658.24222 306.01058 DYNA PROP> 21.01472 -402.67048 259.62814 2.90558 85.54394 DYNA INTERN> 74.37284 113.91941 0.00000 34.12720 40.48847 DYNA EXTERN> -170.63109 -480.73733 0.00000 -269.78171 0.00000 DYNA PRESS> 0.00000 -57.02930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.92308 246.62009 -651.54317 298.68803 AVER PROP> 21.38627 -402.58343 253.63819 2.33965 247.17781 AVER INTERN> 81.79207 108.44383 0.00000 33.88505 38.56047 AVER EXTERN> -166.61449 -480.04782 0.00000 -267.56227 0.00000 AVER PRESS> 0.00000 -164.78521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1760.00000 0.37390 8.11980 8.35560 9.83410 FLUC PROP> 0.67957 0.09968 7.88591 0.39535 244.18197 FLUC INTERN> 6.80511 7.05078 0.00000 4.30996 4.51692 FLUC EXTERN> 6.45208 5.35889 0.00000 2.10226 0.00000 FLUC PRESS> 0.00000 162.78798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.31021447E-05 -6.31021447E-05 E AT STEP 0 : -402.55185 -402.55185 CORR. COEFFICIENT : -0.18274880 -0.18274880 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.57606 252.66616 -658.24222 306.01058 DYNA PROP> 21.01472 -402.59305 259.62814 2.98301 85.54394 DYNA INTERN> 74.37284 113.91941 0.00000 34.12720 40.48847 DYNA EXTERN> -170.63109 -480.73733 0.00000 -269.78171 0.00000 DYNA PRESS> 0.00000 -57.02930 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 -404.86092 253.50411 -658.36503 307.02545 DYNA PROP> 22.28116 -402.64412 261.06169 2.21680 454.59078 DYNA INTERN> 88.38955 102.17503 0.00000 29.57880 35.00080 DYNA EXTERN> -158.00191 -484.46692 0.00000 -271.04038 0.00000 DYNA PRESS> 0.00000 -303.06052 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 -405.02055 253.00872 -658.02927 306.42546 DYNA PROP> 22.68536 -402.53925 260.48868 2.48130 116.05598 DYNA INTERN> 81.58929 103.72021 0.00000 29.56495 43.51907 DYNA EXTERN> -167.45770 -482.03140 0.00000 -266.93369 0.00000 DYNA PRESS> 0.00000 -77.37066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.02055 253.00872 -658.02927 306.42546 DYNA PROP> 22.68536 -400.48656 260.48868 4.53399 116.05598 DYNA INTERN> 81.58929 103.72021 0.00000 29.56495 43.51907 DYNA EXTERN> -167.45770 -482.03140 0.00000 -266.93369 0.00000 DYNA PRESS> 0.00000 -77.37066 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 -405.18360 246.92438 -652.10798 299.05656 DYNA PROP> 22.35642 -402.67826 254.24790 2.50534 75.83335 DYNA INTERN> 80.80552 110.10242 0.00000 43.11610 31.38577 DYNA EXTERN> -181.39357 -463.41984 0.00000 -272.70439 0.00000 DYNA PRESS> 0.00000 -50.55557 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 -404.92120 239.98397 -644.90518 290.65085 DYNA PROP> 22.33885 -402.58393 247.42536 2.33727 158.83085 DYNA INTERN> 80.93960 116.52613 0.00000 32.14886 40.64917 DYNA EXTERN> -175.04930 -475.88335 0.00000 -264.23628 0.00000 DYNA PRESS> 0.00000 -105.88723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92120 239.98397 -644.90518 290.65085 DYNA PROP> 22.33885 -401.02621 247.42536 3.89500 158.83085 DYNA INTERN> 80.93960 116.52613 0.00000 32.14886 40.64917 DYNA EXTERN> -175.04930 -475.88335 0.00000 -264.23628 0.00000 DYNA PRESS> 0.00000 -105.88723 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 -404.48848 244.85897 -649.34745 296.55509 DYNA PROP> 23.68273 -402.70154 252.95341 1.78693 378.06515 DYNA INTERN> 92.93918 100.81740 0.00000 34.89075 39.86459 DYNA EXTERN> -168.25958 -482.93978 0.00000 -266.66002 0.00000 DYNA PRESS> 0.00000 -252.04343 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 -404.85725 245.15597 -650.01322 296.91479 DYNA PROP> 22.76456 -402.65898 252.82072 2.19827 274.64723 DYNA INTERN> 90.80804 108.70182 0.00000 31.66677 38.26492 DYNA EXTERN> -175.56658 -479.45855 0.00000 -264.42965 0.00000 DYNA PRESS> 0.00000 -183.09815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.85725 245.15597 -650.01322 296.91479 DYNA PROP> 22.76456 -400.80051 252.82072 4.05675 274.64723 DYNA INTERN> 90.80804 108.70182 0.00000 31.66677 38.26492 DYNA EXTERN> -175.56658 -479.45855 0.00000 -264.42965 0.00000 DYNA PRESS> 0.00000 -183.09815 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 -406.09783 252.84738 -658.94521 306.23006 DYNA PROP> 21.19802 -402.75682 259.53456 3.34101 265.66177 DYNA INTERN> 76.61878 94.50844 0.00000 31.26663 49.12919 DYNA EXTERN> -163.46134 -476.87614 0.00000 -270.13077 0.00000 DYNA PRESS> 0.00000 -177.10784 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 -404.96278 251.91486 -656.87764 305.10066 DYNA PROP> 22.72520 -402.53919 259.63071 2.42359 362.17475 DYNA INTERN> 86.73193 102.41358 0.00000 31.83823 38.85092 DYNA EXTERN> -178.06736 -475.72351 0.00000 -262.92143 0.00000 DYNA PRESS> 0.00000 -241.44983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96278 251.91486 -656.87764 305.10066 DYNA PROP> 22.72520 -402.06127 259.63071 2.90151 362.17475 DYNA INTERN> 86.73193 102.41358 0.00000 31.83823 38.85092 DYNA EXTERN> -178.06736 -475.72351 0.00000 -262.92143 0.00000 DYNA PRESS> 0.00000 -241.44983 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 -405.27003 244.88378 -650.15381 296.58514 DYNA PROP> 21.63212 -402.56671 252.13049 2.70332 297.37353 DYNA INTERN> 87.75503 103.70871 0.00000 35.25586 39.56240 DYNA EXTERN> -174.73955 -474.91915 0.00000 -266.77711 0.00000 DYNA PRESS> 0.00000 -198.24902 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 -404.80090 239.36676 -644.16766 289.90333 DYNA PROP> 22.65150 -402.56237 247.11066 2.23852 340.67239 DYNA INTERN> 86.83606 106.09716 0.00000 35.99721 42.37259 DYNA EXTERN> -169.33523 -480.89935 0.00000 -265.23610 0.00000 DYNA PRESS> 0.00000 -227.11493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.08812 245.82112 -650.90924 297.72038 AVER PROP> 22.17459 -402.60947 253.26051 2.47865 261.15197 AVER INTERN> 85.70305 105.35730 0.00000 35.91258 37.99994 AVER EXTERN> -170.26862 -478.49175 0.00000 -267.12174 0.00000 AVER PRESS> 0.00000 -174.10132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1762.00000 0.42593 8.71352 9.01463 10.55318 FLUC PROP> 0.67497 0.09353 8.42396 0.45623 267.78729 FLUC INTERN> 6.18222 6.48974 0.00000 4.13147 4.55034 FLUC EXTERN> 5.99828 5.84113 0.00000 2.99539 0.00000 FLUC PRESS> 0.00000 178.52486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50568903E-05 1.50568903E-05 E AT STEP 0 : -402.61700 -402.61700 CORR. COEFFICIENT : 4.64742241E-02 4.64742241E-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> 881000 1762.00000 -404.80090 239.36676 -644.16766 289.90333 DYNA PROP> 22.65150 -403.42694 247.11066 1.37396 340.67239 DYNA INTERN> 86.83606 106.09716 0.00000 35.99721 42.37259 DYNA EXTERN> -169.33523 -480.89935 0.00000 -265.23610 0.00000 DYNA PRESS> 0.00000 -227.11493 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 -405.18750 247.95904 -653.14654 300.30966 DYNA PROP> 21.96339 -402.61281 255.25794 2.57469 520.08872 DYNA INTERN> 92.12335 98.32457 0.00000 40.85110 32.19354 DYNA EXTERN> -175.47974 -470.68840 0.00000 -270.47096 0.00000 DYNA PRESS> 0.00000 -346.72581 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 -405.24438 242.41047 -647.65485 293.58964 DYNA PROP> 21.84442 -402.61567 249.62165 2.62870 -36.49004 DYNA INTERN> 89.83480 95.47564 0.00000 32.47840 45.10575 DYNA EXTERN> -173.42190 -470.87610 0.00000 -266.25143 0.00000 DYNA PRESS> 0.00000 24.32669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24438 242.41047 -647.65485 293.58964 DYNA PROP> 21.84442 -401.14237 249.62165 4.10200 -36.49004 DYNA INTERN> 89.83480 95.47564 0.00000 32.47840 45.10575 DYNA EXTERN> -173.42190 -470.87610 0.00000 -266.25143 0.00000 DYNA PRESS> 0.00000 24.32669 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 -404.26306 229.84902 -634.11208 278.37615 DYNA PROP> 22.31291 -402.41853 237.80777 1.84453 401.69771 DYNA INTERN> 85.48180 112.02562 0.00000 34.67312 42.87111 DYNA EXTERN> -176.24005 -468.16681 0.00000 -264.75688 0.00000 DYNA PRESS> 0.00000 -267.79848 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 -405.05028 249.46416 -654.51444 302.13255 DYNA PROP> 21.71050 -402.44531 256.54608 2.60496 217.32816 DYNA INTERN> 80.87044 113.58349 0.00000 34.78836 34.88167 DYNA EXTERN> -172.79358 -479.06077 0.00000 -266.78405 0.00000 DYNA PRESS> 0.00000 -144.88544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.05028 249.46416 -654.51444 302.13255 DYNA PROP> 21.71050 -406.23809 256.54608 -1.18781 217.32816 DYNA INTERN> 80.87044 113.58349 0.00000 34.78836 34.88167 DYNA EXTERN> -172.79358 -479.06077 0.00000 -266.78405 0.00000 DYNA PRESS> 0.00000 -144.88544 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 -405.35907 245.29313 -650.65220 297.08092 DYNA PROP> 22.19035 -402.66373 252.39044 2.69534 592.40308 DYNA INTERN> 91.35513 105.62859 0.00000 30.95738 36.82247 DYNA EXTERN> -170.08692 -474.05781 0.00000 -271.27104 0.00000 DYNA PRESS> 0.00000 -394.93539 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 -405.06519 235.54983 -640.61501 285.28054 DYNA PROP> 21.61346 -402.48047 242.66971 2.58472 152.75578 DYNA INTERN> 80.35686 109.55184 0.00000 38.97426 34.26116 DYNA EXTERN> -159.98079 -478.56403 0.00000 -265.21432 0.00000 DYNA PRESS> 0.00000 -101.83718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06519 235.54983 -640.61501 285.28054 DYNA PROP> 21.61346 -402.34534 242.66971 2.71985 152.75578 DYNA INTERN> 80.35686 109.55184 0.00000 38.97426 34.26116 DYNA EXTERN> -159.98079 -478.56403 0.00000 -265.21432 0.00000 DYNA PRESS> 0.00000 -101.83718 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 -404.98764 247.63389 -652.62153 299.91587 DYNA PROP> 21.88474 -402.53342 254.95768 2.45422 423.35288 DYNA INTERN> 85.33369 107.34565 0.00000 31.13104 41.36892 DYNA EXTERN> -169.96028 -481.59679 0.00000 -266.24376 0.00000 DYNA PRESS> 0.00000 -282.23526 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 -405.61098 242.90885 -648.51984 294.19325 DYNA PROP> 21.29982 -402.60344 249.73223 3.00754 145.73625 DYNA INTERN> 85.42710 111.00552 0.00000 35.98254 40.82487 DYNA EXTERN> -172.88430 -481.34473 0.00000 -267.53085 0.00000 DYNA PRESS> 0.00000 -97.15750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.61098 242.90885 -648.51984 294.19325 DYNA PROP> 21.29982 -404.25968 249.73223 1.35131 145.73625 DYNA INTERN> 85.42710 111.00552 0.00000 35.98254 40.82487 DYNA EXTERN> -172.88430 -481.34473 0.00000 -267.53085 0.00000 DYNA PRESS> 0.00000 -97.15750 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 -404.52300 236.32130 -640.84430 286.21490 DYNA PROP> 22.93955 -402.59634 244.44056 1.92665 244.10481 DYNA INTERN> 83.25337 120.71227 0.00000 30.09871 42.33144 DYNA EXTERN> -173.77563 -482.23955 0.00000 -261.22491 0.00000 DYNA PRESS> 0.00000 -162.73654 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 -405.51165 244.54045 -650.05211 296.16932 DYNA PROP> 21.46246 -402.43665 251.45673 3.07500 239.36435 DYNA INTERN> 84.84324 102.72061 0.00000 37.98631 35.53336 DYNA EXTERN> -173.64376 -475.37104 0.00000 -262.12083 0.00000 DYNA PRESS> 0.00000 -159.57623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.98993 245.06344 -650.05337 296.80273 AVER PROP> 22.01494 -402.52846 252.44549 2.46147 252.30598 AVER INTERN> 85.98315 106.04098 0.00000 34.79336 36.96908 AVER EXTERN> -171.53909 -476.13761 0.00000 -266.16324 0.00000 AVER PRESS> 0.00000 -168.20399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1764.00000 0.42399 8.61053 8.88373 10.42843 FLUC PROP> 0.65928 0.10624 8.34774 0.44947 248.53588 FLUC INTERN> 6.22682 6.93736 0.00000 4.38262 4.06309 FLUC EXTERN> 6.05209 6.66226 0.00000 2.78275 0.00000 FLUC PRESS> 0.00000 165.69058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.07529518E-04 1.07529518E-04 E AT STEP 0 : -402.58228 -402.58228 CORR. COEFFICIENT : 0.29218253 0.29218253 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51165 244.54045 -650.05211 296.16932 DYNA PROP> 21.46246 -403.58708 251.45673 1.92457 239.36435 DYNA INTERN> 84.84324 102.72061 0.00000 37.98631 35.53336 DYNA EXTERN> -173.64376 -475.37104 0.00000 -262.12083 0.00000 DYNA PRESS> 0.00000 -159.57623 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 -405.16738 241.57664 -646.74402 292.57977 DYNA PROP> 21.90670 -402.34233 248.78226 2.82505 763.99046 DYNA INTERN> 87.13457 106.78705 0.00000 42.01780 30.47042 DYNA EXTERN> -166.61283 -486.06413 0.00000 -260.47690 0.00000 DYNA PRESS> 0.00000 -509.32697 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 -405.12357 245.00013 -650.12370 296.72605 DYNA PROP> 21.75883 -402.35571 252.06678 2.76786 465.00320 DYNA INTERN> 91.28671 97.73122 0.00000 38.48067 35.79611 DYNA EXTERN> -170.50404 -478.98576 0.00000 -263.92861 0.00000 DYNA PRESS> 0.00000 -310.00214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12357 245.00013 -650.12370 296.72605 DYNA PROP> 21.75883 -402.94824 252.06678 2.17533 465.00320 DYNA INTERN> 91.28671 97.73122 0.00000 38.48067 35.79611 DYNA EXTERN> -170.50404 -478.98576 0.00000 -263.92861 0.00000 DYNA PRESS> 0.00000 -310.00214 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 -404.98009 241.81637 -646.79646 292.87011 DYNA PROP> 21.20878 -402.50491 248.96749 2.47518 16.88932 DYNA INTERN> 81.75953 108.18585 0.00000 36.37709 40.65503 DYNA EXTERN> -161.53843 -483.56095 0.00000 -268.67458 0.00000 DYNA PRESS> 0.00000 -11.25954 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 -404.87296 250.52979 -655.40276 303.42317 DYNA PROP> 22.06771 -402.67475 257.81455 2.19821 456.60386 DYNA INTERN> 91.95880 98.27397 0.00000 36.65383 35.16505 DYNA EXTERN> -174.10669 -476.49366 0.00000 -266.85406 0.00000 DYNA PRESS> 0.00000 -304.40257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87296 250.52979 -655.40276 303.42317 DYNA PROP> 22.06771 -402.10972 257.81455 2.76324 456.60386 DYNA INTERN> 91.95880 98.27397 0.00000 36.65383 35.16505 DYNA EXTERN> -174.10669 -476.49366 0.00000 -266.85406 0.00000 DYNA PRESS> 0.00000 -304.40257 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 -404.44528 237.46248 -641.90776 287.59701 DYNA PROP> 22.67160 -402.59276 245.41225 1.85251 196.90257 DYNA INTERN> 82.82632 113.04774 0.00000 29.37868 42.52887 DYNA EXTERN> -166.41937 -477.12573 0.00000 -266.14426 0.00000 DYNA PRESS> 0.00000 -131.26838 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 -405.64650 255.71119 -661.35769 309.69849 DYNA PROP> 20.27673 -402.48985 262.26506 3.15665 116.29166 DYNA INTERN> 75.78489 103.21590 0.00000 31.77648 41.20774 DYNA EXTERN> -174.14096 -469.60776 0.00000 -269.59398 0.00000 DYNA PRESS> 0.00000 -77.52777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64650 255.71119 -661.35769 309.69849 DYNA PROP> 20.27673 -403.58096 262.26506 2.06554 116.29166 DYNA INTERN> 75.78489 103.21590 0.00000 31.77648 41.20774 DYNA EXTERN> -174.14096 -469.60776 0.00000 -269.59398 0.00000 DYNA PRESS> 0.00000 -77.52777 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 -404.54365 248.55053 -653.09418 301.02603 DYNA PROP> 22.01662 -402.41967 255.90783 2.12398 23.70789 DYNA INTERN> 86.54578 100.65888 0.00000 38.89645 33.78791 DYNA EXTERN> -169.04757 -477.40265 0.00000 -266.53299 0.00000 DYNA PRESS> 0.00000 -15.80526 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 -404.21728 229.16967 -633.38695 277.55336 DYNA PROP> 22.29542 -402.33976 236.68482 1.87753 117.45442 DYNA INTERN> 85.51709 100.98671 0.00000 35.19137 47.32133 DYNA EXTERN> -160.76266 -476.15063 0.00000 -265.49015 0.00000 DYNA PRESS> 0.00000 -78.30294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.21728 229.16967 -633.38695 277.55336 DYNA PROP> 22.29542 -400.25062 236.68482 3.96666 117.45442 DYNA INTERN> 85.51709 100.98671 0.00000 35.19137 47.32133 DYNA EXTERN> -160.76266 -476.15063 0.00000 -265.49015 0.00000 DYNA PRESS> 0.00000 -78.30294 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 -404.66116 243.55993 -648.22109 294.98179 DYNA PROP> 21.30263 -402.26560 250.57163 2.39556 442.22178 DYNA INTERN> 83.20638 97.41273 0.00000 41.81739 35.87220 DYNA EXTERN> -178.22259 -463.26007 0.00000 -265.04714 0.00000 DYNA PRESS> 0.00000 -294.81452 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 -404.95733 245.54792 -650.50525 297.38949 DYNA PROP> 21.10697 -402.29742 252.43024 2.65991 325.83188 DYNA INTERN> 78.59092 98.24296 0.00000 33.04069 42.81758 DYNA EXTERN> -163.59222 -474.43864 0.00000 -265.16655 0.00000 DYNA PRESS> 0.00000 -217.22125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.84525 243.59577 -648.44102 295.02519 AVER PROP> 21.78949 -402.43202 250.83633 2.41323 247.99159 AVER INTERN> 85.62464 104.09862 0.00000 36.40641 37.96738 AVER EXTERN> -170.52033 -476.47234 0.00000 -265.54539 0.00000 AVER PRESS> 0.00000 -165.32773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1766.00000 0.38821 8.92483 9.18622 10.80909 FLUC PROP> 0.63622 0.15312 8.68838 0.38940 262.65298 FLUC INTERN> 6.45080 6.85601 0.00000 4.52126 4.61723 FLUC EXTERN> 6.40441 6.53452 0.00000 2.90831 0.00000 FLUC PRESS> 0.00000 175.10199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39492589E-04 1.39492589E-04 E AT STEP 0 : -402.50183 -402.50183 CORR. COEFFICIENT : 0.26299033 0.26299033 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95733 245.54792 -650.50525 297.38949 DYNA PROP> 21.10697 -403.38769 252.43024 1.56964 325.83188 DYNA INTERN> 78.59092 98.24296 0.00000 33.04069 42.81758 DYNA EXTERN> -163.59222 -474.43864 0.00000 -265.16655 0.00000 DYNA PRESS> 0.00000 -217.22125 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 -404.06519 232.41465 -636.47984 281.48344 DYNA PROP> 23.06382 -402.40445 240.32234 1.66075 443.29323 DYNA INTERN> 97.28240 100.07053 0.00000 35.02661 38.31914 DYNA EXTERN> -168.95812 -473.52968 0.00000 -264.69072 0.00000 DYNA PRESS> 0.00000 -295.52882 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 -405.18049 252.74250 -657.92299 306.10304 DYNA PROP> 21.61088 -402.52584 259.66785 2.65465 76.79976 DYNA INTERN> 90.85659 99.61608 0.00000 27.98191 36.29655 DYNA EXTERN> -161.86246 -484.77580 0.00000 -266.03587 0.00000 DYNA PRESS> 0.00000 -51.19984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18049 252.74250 -657.92299 306.10304 DYNA PROP> 21.61088 -401.48799 259.66785 3.69250 76.79976 DYNA INTERN> 90.85659 99.61608 0.00000 27.98191 36.29655 DYNA EXTERN> -161.86246 -484.77580 0.00000 -266.03587 0.00000 DYNA PRESS> 0.00000 -51.19984 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 -404.88485 246.75389 -651.63873 298.85007 DYNA PROP> 21.17342 -402.58559 253.65704 2.29926 36.28729 DYNA INTERN> 77.70101 110.63738 0.00000 40.87078 40.00263 DYNA EXTERN> -173.97406 -481.00996 0.00000 -265.86651 0.00000 DYNA PRESS> 0.00000 -24.19153 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 -405.17610 255.54533 -660.72143 309.49762 DYNA PROP> 21.26273 -402.54962 262.33560 2.62648 46.73202 DYNA INTERN> 83.61920 93.04822 0.00000 38.68191 33.61904 DYNA EXTERN> -162.73084 -481.35727 0.00000 -265.60169 0.00000 DYNA PRESS> 0.00000 -31.15468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.17610 255.54533 -660.72143 309.49762 DYNA PROP> 21.26273 -401.32552 262.33560 3.85058 46.73202 DYNA INTERN> 83.61920 93.04822 0.00000 38.68191 33.61904 DYNA EXTERN> -162.73084 -481.35727 0.00000 -265.60169 0.00000 DYNA PRESS> 0.00000 -31.15468 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 -404.80302 245.03030 -649.83332 296.76259 DYNA PROP> 21.75645 -402.62717 252.14026 2.17584 409.44536 DYNA INTERN> 79.55366 98.50162 0.00000 33.68925 49.19092 DYNA EXTERN> -174.49615 -465.34570 0.00000 -270.92693 0.00000 DYNA PRESS> 0.00000 -272.96357 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 -405.08520 258.16915 -663.25434 312.67539 DYNA PROP> 20.59875 -402.38183 264.71233 2.70336 402.52045 DYNA INTERN> 69.81791 107.78375 0.00000 35.98617 36.69767 DYNA EXTERN> -161.98750 -486.67993 0.00000 -264.87241 0.00000 DYNA PRESS> 0.00000 -268.34697 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08520 258.16915 -663.25434 312.67539 DYNA PROP> 20.59875 -401.57398 264.71233 3.51121 402.52045 DYNA INTERN> 69.81791 107.78375 0.00000 35.98617 36.69767 DYNA EXTERN> -161.98750 -486.67993 0.00000 -264.87241 0.00000 DYNA PRESS> 0.00000 -268.34697 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 -404.44963 249.49145 -653.94108 302.16561 DYNA PROP> 21.24264 -402.35620 256.55210 2.09343 670.41094 DYNA INTERN> 82.36506 113.21270 0.00000 31.83882 38.94256 DYNA EXTERN> -181.98784 -472.79182 0.00000 -265.52055 0.00000 DYNA PRESS> 0.00000 -446.94062 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 -404.29342 236.90947 -641.20289 286.92724 DYNA PROP> 21.87158 -402.42415 244.04421 1.86927 282.59326 DYNA INTERN> 87.18036 103.38313 0.00000 37.01249 38.27955 DYNA EXTERN> -174.91668 -465.44795 0.00000 -266.69380 0.00000 DYNA PRESS> 0.00000 -188.39551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.29342 236.90947 -641.20289 286.92724 DYNA PROP> 21.87158 -401.84591 244.04421 2.44751 282.59326 DYNA INTERN> 87.18036 103.38313 0.00000 37.01249 38.27955 DYNA EXTERN> -174.91668 -465.44795 0.00000 -266.69380 0.00000 DYNA PRESS> 0.00000 -188.39551 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 -405.10781 255.04650 -660.15430 308.89347 DYNA PROP> 20.75528 -402.51134 261.41064 2.59647 -196.86743 DYNA INTERN> 73.59270 101.73708 0.00000 43.39909 41.51240 DYNA EXTERN> -176.17871 -477.63850 0.00000 -266.57837 0.00000 DYNA PRESS> 0.00000 131.24495 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 -404.87277 234.25348 -639.12625 283.71050 DYNA PROP> 20.49666 -402.74242 241.02826 2.13035 4.23742 DYNA INTERN> 70.53529 119.42108 0.00000 42.19788 39.75725 DYNA EXTERN> -167.81678 -476.66791 0.00000 -266.55307 0.00000 DYNA PRESS> 0.00000 -2.82495 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.81753 245.83786 -650.65539 297.74065 AVER PROP> 21.49363 -402.49091 252.81997 2.32662 248.25759 AVER INTERN> 83.36935 103.78285 0.00000 35.43583 38.19451 AVER EXTERN> -169.84369 -475.71860 0.00000 -265.87564 0.00000 AVER PRESS> 0.00000 -165.50506 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1768.00000 0.37942 8.71779 8.93376 10.55834 FLUC PROP> 0.65651 0.15270 8.50143 0.37838 214.66711 FLUC INTERN> 6.51438 6.63293 0.00000 4.84006 4.21883 FLUC EXTERN> 6.68834 7.48393 0.00000 2.30992 0.00000 FLUC PRESS> 0.00000 143.11141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.44949215E-06 7.44949215E-06 E AT STEP 0 : -402.49464 -402.49464 CORR. COEFFICIENT : 1.40827719E-02 1.40827719E-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> 884000 1768.00000 -404.87277 234.25348 -639.12625 283.71050 DYNA PROP> 20.49666 -405.61651 241.02826 -0.74374 4.23742 DYNA INTERN> 70.53529 119.42108 0.00000 42.19788 39.75725 DYNA EXTERN> -167.81678 -476.66791 0.00000 -266.55307 0.00000 DYNA PRESS> 0.00000 -2.82495 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 -404.53470 243.11009 -647.64478 294.43697 DYNA PROP> 20.64255 -402.48310 249.95564 2.05160 -234.64081 DYNA INTERN> 76.10104 118.45055 0.00000 30.73953 34.83173 DYNA EXTERN> -152.38589 -492.39766 0.00000 -262.98409 0.00000 DYNA PRESS> 0.00000 156.42721 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 -404.93428 247.81677 -652.75105 300.13735 DYNA PROP> 20.55213 -402.47374 254.34111 2.46054 670.02803 DYNA INTERN> 78.96234 101.02585 0.00000 38.93644 42.78426 DYNA EXTERN> -169.34301 -475.41519 0.00000 -269.70175 0.00000 DYNA PRESS> 0.00000 -446.68535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.93428 247.81677 -652.75105 300.13735 DYNA PROP> 20.55213 -401.68262 254.34111 3.25166 670.02803 DYNA INTERN> 78.96234 101.02585 0.00000 38.93644 42.78426 DYNA EXTERN> -169.34301 -475.41519 0.00000 -269.70175 0.00000 DYNA PRESS> 0.00000 -446.68535 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 -404.72067 243.13023 -647.85090 294.46136 DYNA PROP> 20.87464 -402.52573 249.74229 2.19494 299.06369 DYNA INTERN> 79.10936 107.08515 0.00000 38.23916 37.74630 DYNA EXTERN> -169.40644 -472.60842 0.00000 -268.01602 0.00000 DYNA PRESS> 0.00000 -199.37579 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 -405.14271 249.71323 -654.85594 302.43421 DYNA PROP> 20.33563 -402.55930 256.04920 2.58340 553.06017 DYNA INTERN> 77.81684 104.38205 0.00000 27.53334 41.49765 DYNA EXTERN> -171.37815 -461.93795 0.00000 -272.76972 0.00000 DYNA PRESS> 0.00000 -368.70678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14271 249.71323 -654.85594 302.43421 DYNA PROP> 20.33563 -402.15635 256.04920 2.98635 553.06017 DYNA INTERN> 77.81684 104.38205 0.00000 27.53334 41.49765 DYNA EXTERN> -171.37815 -461.93795 0.00000 -272.76972 0.00000 DYNA PRESS> 0.00000 -368.70678 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 -404.85705 244.21784 -649.07489 295.77860 DYNA PROP> 20.86367 -402.44099 250.84564 2.41606 325.25717 DYNA INTERN> 81.27750 101.37649 0.00000 29.39331 39.75849 DYNA EXTERN> -165.02779 -464.87035 0.00000 -270.98255 0.00000 DYNA PRESS> 0.00000 -216.83812 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 -404.54734 243.85353 -648.40087 295.33737 DYNA PROP> 20.81545 -402.37340 250.49741 2.17394 294.43652 DYNA INTERN> 77.41296 116.18290 0.00000 31.93746 34.84484 DYNA EXTERN> -170.33214 -464.43367 0.00000 -274.01321 0.00000 DYNA PRESS> 0.00000 -196.29101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.54734 243.85353 -648.40087 295.33737 DYNA PROP> 20.81545 -403.70753 250.49741 0.83981 294.43652 DYNA INTERN> 77.41296 116.18290 0.00000 31.93746 34.84484 DYNA EXTERN> -170.33214 -464.43367 0.00000 -274.01321 0.00000 DYNA PRESS> 0.00000 -196.29101 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 -404.35938 249.36375 -653.72312 302.01094 DYNA PROP> 20.75319 -402.34259 256.23982 2.01679 10.36662 DYNA INTERN> 75.82921 107.50543 0.00000 35.09337 33.90138 DYNA EXTERN> -170.11023 -465.10622 0.00000 -270.83605 0.00000 DYNA PRESS> 0.00000 -6.91108 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 -404.05888 239.50456 -643.56344 290.07022 DYNA PROP> 20.69317 -402.26384 246.52574 1.79504 -58.97196 DYNA INTERN> 71.07603 111.83982 0.00000 40.16176 43.52810 DYNA EXTERN> -174.21755 -466.47450 0.00000 -269.47708 0.00000 DYNA PRESS> 0.00000 39.31464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05888 239.50456 -643.56344 290.07022 DYNA PROP> 20.69317 -401.58977 246.52574 2.46911 -58.97196 DYNA INTERN> 71.07603 111.83982 0.00000 40.16176 43.52810 DYNA EXTERN> -174.21755 -466.47450 0.00000 -269.47708 0.00000 DYNA PRESS> 0.00000 39.31464 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 -404.01698 240.80208 -644.81905 291.64168 DYNA PROP> 21.81227 -402.33677 247.99897 1.68021 891.13701 DYNA INTERN> 96.91962 111.81596 0.00000 23.16302 32.74112 DYNA EXTERN> -165.86843 -475.10239 0.00000 -268.48794 0.00000 DYNA PRESS> 0.00000 -594.09134 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 -404.71395 259.25718 -663.97113 313.99313 DYNA PROP> 20.99862 -402.33681 265.93707 2.37714 982.94907 DYNA INTERN> 86.42731 96.00340 0.00000 32.55514 39.86804 DYNA EXTERN> -174.21447 -480.02732 0.00000 -264.58323 0.00000 DYNA PRESS> 0.00000 -655.29938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.65665 245.29772 -649.95437 297.08647 AVER PROP> 20.89387 -402.42156 251.99713 2.23510 261.77845 AVER INTERN> 79.76413 106.67545 0.00000 33.51658 38.08368 AVER EXTERN> -167.53009 -471.79255 0.00000 -268.67157 0.00000 AVER PRESS> 0.00000 -174.51896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1770.00000 0.35767 8.01722 8.22509 9.70986 FLUC PROP> 0.58078 0.15313 7.82144 0.35222 292.81790 FLUC INTERN> 6.22483 7.12522 0.00000 3.52429 4.25240 FLUC EXTERN> 6.04220 8.20142 0.00000 2.56268 0.00000 FLUC PRESS> 0.00000 195.21193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.47423732E-04 4.47423732E-04 E AT STEP 0 : -402.64549 -402.64549 CORR. COEFFICIENT : 0.84349160 0.84349160 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.71395 259.25718 -663.97113 313.99313 DYNA PROP> 20.99862 -399.54273 265.93707 5.17122 982.94907 DYNA INTERN> 86.42731 96.00340 0.00000 32.55514 39.86804 DYNA EXTERN> -174.21447 -480.02732 0.00000 -264.58323 0.00000 DYNA PRESS> 0.00000 -655.29938 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 -405.08269 264.26659 -669.34928 320.06017 DYNA PROP> 20.35833 -402.26938 270.54574 2.81331 74.57516 DYNA INTERN> 71.83383 99.88375 0.00000 34.26351 33.94468 DYNA EXTERN> -171.35444 -474.37886 0.00000 -263.54175 0.00000 DYNA PRESS> 0.00000 -49.71678 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 -404.24708 235.13476 -639.38185 284.77785 DYNA PROP> 22.26014 -402.25216 242.38286 1.99492 61.99637 DYNA INTERN> 89.81063 109.01698 0.00000 37.70109 39.25371 DYNA EXTERN> -175.63357 -473.01084 0.00000 -266.51985 0.00000 DYNA PRESS> 0.00000 -41.33092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99254 OLD TEMPERATURE - 284.7778 NEW TEMPERATURE - 280.5449 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6608224 VELOCITY : -3.32517141E-14 -6.31872467E-15 -7.57018616E-03 ANGULAR MOMENTUM : -368.94446 -1040.7110 3.71479965E-10 KINETIC ENERGY : 0.10078037 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.00133 230.38051 -639.38185 279.01985 DYNA PROP> 22.26014 -406.58553 237.62720 2.41580 61.47833 DYNA INTERN> 89.81063 109.01698 0.00000 37.70109 39.25371 DYNA EXTERN> -175.63357 -473.01084 0.00000 -266.51985 0.00000 DYNA PRESS> 0.00000 -40.98555 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 -409.23035 251.79377 -661.02412 304.95401 DYNA PROP> 21.70306 -407.24239 259.07341 1.98796 64.22617 DYNA INTERN> 89.77236 101.59892 0.00000 33.62487 35.36719 DYNA EXTERN> -169.84815 -483.33408 0.00000 -268.20523 0.00000 DYNA PRESS> 0.00000 -42.81745 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 -409.73277 250.33181 -660.06458 303.18338 DYNA PROP> 21.19336 -407.22938 257.11399 2.50339 195.44966 DYNA INTERN> 87.57216 92.20303 0.00000 35.70672 34.31784 DYNA EXTERN> -175.90322 -466.02598 0.00000 -267.93513 0.00000 DYNA PRESS> 0.00000 -130.29978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.73277 250.33181 -660.06458 303.18338 DYNA PROP> 21.19336 -405.88903 257.11399 3.84374 195.44966 DYNA INTERN> 87.57216 92.20303 0.00000 35.70672 34.31784 DYNA EXTERN> -175.90322 -466.02598 0.00000 -267.93513 0.00000 DYNA PRESS> 0.00000 -130.29978 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 -409.26577 233.59176 -642.85753 282.90907 DYNA PROP> 21.82527 -407.29927 240.69213 1.96649 290.87542 DYNA INTERN> 84.29265 108.73939 0.00000 42.04704 40.60167 DYNA EXTERN> -177.93845 -467.58656 0.00000 -273.01326 0.00000 DYNA PRESS> 0.00000 -193.91695 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 -409.90422 240.51065 -650.41486 291.28872 DYNA PROP> 21.03860 -407.30287 247.30942 2.60135 276.99139 DYNA INTERN> 75.24328 110.69864 0.00000 48.04112 40.30018 DYNA EXTERN> -182.60375 -472.93506 0.00000 -269.15927 0.00000 DYNA PRESS> 0.00000 -184.66093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.90422 240.51065 -650.41486 291.28872 DYNA PROP> 21.03860 -406.51435 247.30942 3.38987 276.99139 DYNA INTERN> 75.24328 110.69864 0.00000 48.04112 40.30018 DYNA EXTERN> -182.60375 -472.93506 0.00000 -269.15927 0.00000 DYNA PRESS> 0.00000 -184.66093 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 -409.59150 240.37910 -649.97060 291.12940 DYNA PROP> 21.35698 -407.30079 247.31868 2.29072 409.96692 DYNA INTERN> 82.32766 112.41520 0.00000 32.86051 38.41231 DYNA EXTERN> -165.44558 -480.91069 0.00000 -269.63001 0.00000 DYNA PRESS> 0.00000 -273.31128 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 -409.69106 244.30464 -653.99570 295.88373 DYNA PROP> 21.26438 -407.07798 251.14212 2.61308 48.45661 DYNA INTERN> 81.73566 99.81525 0.00000 40.89901 36.11867 DYNA EXTERN> -175.52562 -471.02723 0.00000 -266.01143 0.00000 DYNA PRESS> 0.00000 -32.30441 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69106 244.30464 -653.99570 295.88373 DYNA PROP> 21.26438 -407.13063 251.14212 2.56043 48.45661 DYNA INTERN> 81.73566 99.81525 0.00000 40.89901 36.11867 DYNA EXTERN> -175.52562 -471.02723 0.00000 -266.01143 0.00000 DYNA PRESS> 0.00000 -32.30441 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 -408.98120 229.57193 -638.55313 278.04055 DYNA PROP> 22.01605 -406.98969 236.89660 1.99152 288.50334 DYNA INTERN> 82.68593 107.48628 0.00000 37.02849 40.11248 DYNA EXTERN> -169.76924 -471.37250 0.00000 -264.72457 0.00000 DYNA PRESS> 0.00000 -192.33556 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 -409.48093 254.48994 -663.97087 308.21941 DYNA PROP> 20.64125 -406.91667 261.08823 2.56425 137.38703 DYNA INTERN> 81.66163 108.59887 0.00000 28.36356 32.64920 DYNA EXTERN> -171.08778 -479.18081 0.00000 -264.97553 0.00000 DYNA PRESS> 0.00000 -91.59135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.49957 244.19062 -652.69019 295.74563 AVER PROP> 21.25376 -406.19031 251.12080 2.30926 239.89687 AVER INTERN> 81.86012 106.33778 0.00000 37.11615 37.66995 AVER EXTERN> -172.23533 -476.30280 0.00000 -267.13607 0.00000 AVER PRESS> 0.00000 -159.93124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1772.00000 1.99677 8.66475 8.47821 10.49411 FLUC PROP> 0.62478 1.94467 8.44682 0.37703 304.76951 FLUC INTERN> 6.41440 6.92470 0.00000 4.60734 3.87035 FLUC EXTERN> 6.86961 6.93904 0.00000 2.72805 0.00000 FLUC PRESS> 0.00000 203.17968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.49744129E-03 -4.49744129E-03 E AT STEP 0 : -403.93934 -403.93934 CORR. COEFFICIENT : -0.66761966 -0.66761966 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.48093 254.48994 -663.97087 308.21941 DYNA PROP> 20.64125 -406.82245 261.08823 2.65848 137.38703 DYNA INTERN> 81.66163 108.59887 0.00000 28.36356 32.64920 DYNA EXTERN> -171.08778 -479.18081 0.00000 -264.97553 0.00000 DYNA PRESS> 0.00000 -91.59135 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 -408.47923 234.35296 -642.83220 283.83099 DYNA PROP> 22.74330 -407.00747 241.88402 1.47176 437.63539 DYNA INTERN> 98.35694 95.70894 0.00000 36.03127 38.36546 DYNA EXTERN> -169.23777 -473.21970 0.00000 -268.83733 0.00000 DYNA PRESS> 0.00000 -291.75693 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 -408.97207 239.22737 -648.19944 289.73451 DYNA PROP> 21.73007 -406.95945 246.15870 2.01261 -256.98549 DYNA INTERN> 83.28823 97.91718 0.00000 42.45055 35.63062 DYNA EXTERN> -165.10698 -477.42893 0.00000 -264.95011 0.00000 DYNA PRESS> 0.00000 171.32366 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> 886200 1772.40000 -408.97207 239.22737 -648.19944 289.73451 DYNA PROP> 21.73007 -407.17714 246.15870 1.79493 -256.98549 DYNA INTERN> 83.28823 97.91718 0.00000 42.45055 35.63062 DYNA EXTERN> -165.10698 -477.42893 0.00000 -264.95011 0.00000 DYNA PRESS> 0.00000 171.32366 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 -409.28415 245.13583 -654.41998 296.89040 DYNA PROP> 21.86349 -407.33924 252.21642 1.94491 621.60623 DYNA INTERN> 88.54614 103.26757 0.00000 35.16147 27.96828 DYNA EXTERN> -163.77133 -472.90462 0.00000 -272.68750 0.00000 DYNA PRESS> 0.00000 -414.40415 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 -409.34511 238.41699 -647.76209 288.75303 DYNA PROP> 21.65970 -407.20184 245.29126 2.14327 23.32960 DYNA INTERN> 79.05248 101.90513 0.00000 34.35145 38.79833 DYNA EXTERN> -166.75934 -461.38550 0.00000 -273.72465 0.00000 DYNA PRESS> 0.00000 -15.55307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.34511 238.41699 -647.76209 288.75303 DYNA PROP> 21.65970 -407.48969 245.29126 1.85541 23.32960 DYNA INTERN> 79.05248 101.90513 0.00000 34.35145 38.79833 DYNA EXTERN> -166.75934 -461.38550 0.00000 -273.72465 0.00000 DYNA PRESS> 0.00000 -15.55307 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 -409.13988 219.31414 -628.45401 265.61707 DYNA PROP> 21.76392 -407.30477 226.65582 1.83511 82.91246 DYNA INTERN> 90.42277 101.89265 0.00000 37.72416 40.07373 DYNA EXTERN> -153.61696 -471.98415 0.00000 -272.96622 0.00000 DYNA PRESS> 0.00000 -55.27497 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 -410.33987 257.14920 -667.48907 311.44011 DYNA PROP> 20.19259 -407.27485 263.20140 3.06502 -191.61954 DYNA INTERN> 69.56547 108.89392 0.00000 34.79316 32.21371 DYNA EXTERN> -170.23024 -471.05568 0.00000 -271.66942 0.00000 DYNA PRESS> 0.00000 127.74636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.33987 257.14920 -667.48907 311.44011 DYNA PROP> 20.19259 -409.51104 263.20140 0.82882 -191.61954 DYNA INTERN> 69.56547 108.89392 0.00000 34.79316 32.21371 DYNA EXTERN> -170.23024 -471.05568 0.00000 -271.66942 0.00000 DYNA PRESS> 0.00000 127.74636 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 -409.39976 241.97627 -651.37603 293.06377 DYNA PROP> 21.04006 -407.09878 248.67791 2.30098 521.46176 DYNA INTERN> 85.72730 96.81714 0.00000 42.96541 31.37445 DYNA EXTERN> -176.68853 -461.74258 0.00000 -269.82923 0.00000 DYNA PRESS> 0.00000 -347.64117 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 -409.12422 240.53782 -649.66204 291.32163 DYNA PROP> 20.77694 -406.86754 247.36771 2.25668 -133.22093 DYNA INTERN> 75.62070 108.81582 0.00000 44.16120 36.08074 DYNA EXTERN> -177.65258 -469.17538 0.00000 -267.51254 0.00000 DYNA PRESS> 0.00000 88.81396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03720 OLD TEMPERATURE - 291.3216 NEW TEMPERATURE - 313.4019 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4240854 VELOCITY : -1.24832818E-14 -1.61181520E-15 5.33071687E-03 ANGULAR MOMENTUM : 46.777145 290.81247 3.31643404E-11 KINETIC ENERGY : 4.99728412E-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> 886800 1773.60000 -391.01934 258.64271 -649.66204 313.24893 DYNA PROP> 20.77694 -388.74409 265.47576 2.27525 -131.40967 DYNA INTERN> 75.62070 108.81582 0.00000 44.16120 36.08074 DYNA EXTERN> -177.65258 -469.17538 0.00000 -267.51254 0.00000 DYNA PRESS> 0.00000 87.60645 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 -391.07706 255.53014 -646.60720 309.47922 DYNA PROP> 21.05077 -388.49885 262.34077 2.57821 194.47317 DYNA INTERN> 84.03506 109.29213 0.00000 33.50994 39.45147 DYNA EXTERN> -180.43329 -461.45152 0.00000 -271.01099 0.00000 DYNA PRESS> 0.00000 -129.64878 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 -391.47866 257.99205 -649.47071 312.46090 DYNA PROP> 20.49401 -388.47054 264.38231 3.00812 -156.44188 DYNA INTERN> 73.76418 103.54098 0.00000 48.47716 38.05773 DYNA EXTERN> -181.63241 -460.84630 0.00000 -270.83204 0.00000 DYNA PRESS> 0.00000 104.29459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.68586 242.58424 -648.27010 293.80010 AVER PROP> 21.27868 -403.40010 249.44149 2.28576 258.89884 AVER INTERN> 82.73611 104.32346 0.00000 37.64579 36.24483 AVER EXTERN> -168.31520 -470.35333 0.00000 -270.55177 0.00000 AVER PRESS> 0.00000 -172.59923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1774.00000 7.41093 8.75965 9.64920 10.60904 FLUC PROP> 0.62389 7.44546 8.59909 0.37732 260.12107 FLUC INTERN> 6.27605 6.60271 0.00000 4.25996 4.20677 FLUC EXTERN> 6.87922 7.01693 0.00000 2.92163 0.00000 FLUC PRESS> 0.00000 173.41405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.77140724E-02 1.77140724E-02 E AT STEP 0 : -412.26599 -412.26599 CORR. COEFFICIENT : 0.68680921 0.68680921 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.47866 257.99205 -649.47071 312.46090 DYNA PROP> 20.49401 -389.17072 264.38231 2.30793 -156.44188 DYNA INTERN> 73.76418 103.54098 0.00000 48.47716 38.05773 DYNA EXTERN> -181.63241 -460.84630 0.00000 -270.83204 0.00000 DYNA PRESS> 0.00000 104.29459 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 -391.19069 252.98266 -644.17335 306.39390 DYNA PROP> 21.33195 -388.54239 260.07548 2.64829 286.57406 DYNA INTERN> 88.73632 103.28064 0.00000 35.56683 37.12602 DYNA EXTERN> -178.22859 -465.62943 0.00000 -265.02514 0.00000 DYNA PRESS> 0.00000 -191.04937 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 -391.10760 255.61431 -646.72190 309.58116 DYNA PROP> 21.11800 -388.66641 262.62336 2.44119 856.40270 DYNA INTERN> 90.51816 103.47192 0.00000 36.11210 41.06923 DYNA EXTERN> -175.81157 -472.17173 0.00000 -269.91002 0.00000 DYNA PRESS> 0.00000 -570.93513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98553 OLD TEMPERATURE - 309.5812 NEW TEMPERATURE - 300.6867 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4165294 VELOCITY : -3.54778164E-14 4.20065644E-15 1.71725440E-03 ANGULAR MOMENTUM : -94.137922 61.247684 1.87236709E-11 KINETIC ENERGY : 5.18599486E-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> 887200 1774.40000 -398.47437 248.24753 -646.72190 300.65907 DYNA PROP> 21.11800 -396.14266 255.25546 2.33171 855.68632 DYNA INTERN> 90.51816 103.47192 0.00000 36.11210 41.06923 DYNA EXTERN> -175.81157 -472.17173 0.00000 -269.91002 0.00000 DYNA PRESS> 0.00000 -570.45755 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 -398.57741 259.07771 -657.65512 313.77578 DYNA PROP> 20.58184 -396.10406 265.79037 2.47335 228.75397 DYNA INTERN> 73.24080 109.96312 0.00000 40.17473 34.06667 DYNA EXTERN> -179.82516 -469.79617 0.00000 -265.47912 0.00000 DYNA PRESS> 0.00000 -152.50265 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 -398.70896 257.14473 -655.85370 311.43470 DYNA PROP> 20.48210 -396.20425 263.79232 2.50472 -186.71393 DYNA INTERN> 67.41127 105.71399 0.00000 35.78180 39.29672 DYNA EXTERN> -166.01273 -470.36721 0.00000 -267.67752 0.00000 DYNA PRESS> 0.00000 124.47595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98695 OLD TEMPERATURE - 311.4347 NEW TEMPERATURE - 303.3563 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4189843 VELOCITY : -3.74838101E-15 8.11665209E-15 -1.11474598E-03 ANGULAR MOMENTUM : -34.602219 38.756716 -1.53823794E-11 KINETIC ENERGY : 2.18531798E-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> 887400 1774.80000 -405.38468 250.46902 -655.85370 303.34956 DYNA PROP> 20.48210 -403.17065 257.11532 2.21403 -187.44893 DYNA INTERN> 67.41127 105.71399 0.00000 35.78180 39.29672 DYNA EXTERN> -166.01273 -470.36721 0.00000 -267.67752 0.00000 DYNA PRESS> 0.00000 124.96595 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 -405.27855 239.22537 -644.50392 289.73209 DYNA PROP> 20.52557 -402.86578 245.71906 2.41277 -251.79118 DYNA INTERN> 73.20477 114.24550 0.00000 38.14143 34.99365 DYNA EXTERN> -153.96545 -486.81154 0.00000 -264.31227 0.00000 DYNA PRESS> 0.00000 167.86079 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 -405.06045 255.80902 -660.86946 309.81697 DYNA PROP> 20.67387 -402.70557 262.32954 2.35488 365.85881 DYNA INTERN> 75.65983 105.98173 0.00000 34.00703 33.42095 DYNA EXTERN> -165.37644 -479.28489 0.00000 -265.27767 0.00000 DYNA PRESS> 0.00000 -243.90587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99269 OLD TEMPERATURE - 309.8170 NEW TEMPERATURE - 305.3018 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4241674 VELOCITY : -1.64982048E-15 6.91177983E-15 -6.12084516E-04 ANGULAR MOMENTUM : -13.267840 34.669630 5.36467255E-12 KINETIC ENERGY : 6.58848552E-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> 887600 1775.20000 -408.79061 252.07885 -660.86946 305.29927 DYNA PROP> 20.67387 -406.61790 258.59859 2.17272 365.42769 DYNA INTERN> 75.65983 105.98173 0.00000 34.00703 33.42095 DYNA EXTERN> -165.37644 -479.28489 0.00000 -265.27767 0.00000 DYNA PRESS> 0.00000 -243.61846 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 -408.87444 239.44031 -648.31475 289.99240 DYNA PROP> 20.57557 -406.82024 246.16015 2.05420 355.95069 DYNA INTERN> 82.00653 110.60626 0.00000 39.52021 41.20062 DYNA EXTERN> -167.83485 -482.49391 0.00000 -271.31961 0.00000 DYNA PRESS> 0.00000 -237.30046 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 -409.20314 249.51536 -658.71850 302.19456 DYNA PROP> 20.57471 -406.80728 256.01055 2.39586 747.19988 DYNA INTERN> 79.75669 105.52645 0.00000 33.62538 37.11993 DYNA EXTERN> -170.61053 -475.69059 0.00000 -268.44583 0.00000 DYNA PRESS> 0.00000 -498.13325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20314 249.51536 -658.71850 302.19456 DYNA PROP> 20.57471 -407.48942 256.01055 1.71372 747.19988 DYNA INTERN> 79.75669 105.52645 0.00000 33.62538 37.11993 DYNA EXTERN> -170.61053 -475.69059 0.00000 -268.44583 0.00000 DYNA PRESS> 0.00000 -498.13325 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 -409.64444 250.28053 -659.92498 303.12128 DYNA PROP> 20.15431 -406.89951 256.49062 2.74493 606.84348 DYNA INTERN> 72.17417 113.29483 0.00000 30.80962 31.73231 DYNA EXTERN> -173.74275 -462.66445 0.00000 -271.52871 0.00000 DYNA PRESS> 0.00000 -404.56232 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 -409.62608 250.32427 -659.95036 303.17426 DYNA PROP> 20.21508 -406.95270 256.61703 2.67339 187.53468 DYNA INTERN> 77.70276 97.66707 0.00000 28.33617 28.10455 DYNA EXTERN> -161.17311 -458.30123 0.00000 -272.28657 0.00000 DYNA PRESS> 0.00000 -125.02312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.51361 247.84708 -650.36070 300.17407 AVER PROP> 21.02942 -400.23917 254.66988 2.27445 240.19519 AVER INTERN> 79.51416 108.09773 0.00000 35.82885 37.05645 AVER EXTERN> -167.59209 -475.48078 0.00000 -267.78500 0.00000 AVER PRESS> 0.00000 -160.13013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1776.00000 6.96250 9.11796 9.70616 11.04300 FLUC PROP> 0.72635 7.02921 9.00465 0.38712 277.23354 FLUC INTERN> 6.82828 7.16895 0.00000 4.06493 3.99302 FLUC EXTERN> 6.78064 9.24540 0.00000 2.65388 0.00000 FLUC PRESS> 0.00000 184.82236 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.27270502E-02 -2.27270502E-02 E AT STEP 0 : -388.86428 -388.86428 CORR. COEFFICIENT : -0.93335190 -0.93335190 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.62608 250.32427 -659.95036 303.17426 DYNA PROP> 20.21508 -407.27749 256.61703 2.34860 187.53468 DYNA INTERN> 77.70276 97.66707 0.00000 28.33617 28.10455 DYNA EXTERN> -161.17311 -458.30123 0.00000 -272.28657 0.00000 DYNA PRESS> 0.00000 -125.02312 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 -408.88051 236.95302 -645.83353 286.97999 DYNA PROP> 21.44256 -407.01189 243.96840 1.86861 193.88978 DYNA INTERN> 79.61313 107.54849 0.00000 32.19540 46.84579 DYNA EXTERN> -173.28431 -466.47583 0.00000 -272.27619 0.00000 DYNA PRESS> 0.00000 -129.25985 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 -409.86797 251.48747 -661.35544 304.58304 DYNA PROP> 20.35105 -406.93353 257.61407 2.93444 499.43388 DYNA INTERN> 81.45102 100.24039 0.00000 27.14714 34.90160 DYNA EXTERN> -160.92894 -471.44705 0.00000 -272.71960 0.00000 DYNA PRESS> 0.00000 -332.95592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.86797 251.48747 -661.35544 304.58304 DYNA PROP> 20.35105 -409.43794 257.61407 0.43003 499.43388 DYNA INTERN> 81.45102 100.24039 0.00000 27.14714 34.90160 DYNA EXTERN> -160.92894 -471.44705 0.00000 -272.71960 0.00000 DYNA PRESS> 0.00000 -332.95592 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 -409.95030 255.94296 -665.89325 309.97919 DYNA PROP> 19.70743 -406.93247 261.97477 3.01782 346.45009 DYNA INTERN> 64.16433 112.86626 0.00000 27.61590 36.94624 DYNA EXTERN> -161.40945 -475.29801 0.00000 -270.77853 0.00000 DYNA PRESS> 0.00000 -230.96673 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 -409.31477 247.55620 -656.87098 299.82178 DYNA PROP> 21.37768 -406.99274 254.32326 2.32204 342.54539 DYNA INTERN> 94.33440 96.82728 0.00000 39.10981 32.91789 DYNA EXTERN> -175.83099 -470.61843 0.00000 -273.61094 0.00000 DYNA PRESS> 0.00000 -228.36360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.31477 247.55620 -656.87098 299.82178 DYNA PROP> 21.37768 -406.60745 254.32326 2.70732 342.54539 DYNA INTERN> 94.33440 96.82728 0.00000 39.10981 32.91789 DYNA EXTERN> -175.83099 -470.61843 0.00000 -273.61094 0.00000 DYNA PRESS> 0.00000 -228.36360 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 -409.19180 253.03285 -662.22465 306.45468 DYNA PROP> 20.80117 -406.80372 259.52372 2.38808 407.55698 DYNA INTERN> 82.30858 100.44368 0.00000 39.28758 30.02073 DYNA EXTERN> -170.57175 -471.56864 0.00000 -272.14482 0.00000 DYNA PRESS> 0.00000 -271.70465 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 -408.84788 240.56154 -649.40942 291.35036 DYNA PROP> 21.04021 -406.72166 247.34614 2.12621 442.53684 DYNA INTERN> 80.88344 111.89358 0.00000 33.31095 41.36726 DYNA EXTERN> -174.96419 -474.92264 0.00000 -266.97781 0.00000 DYNA PRESS> 0.00000 -295.02456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.84788 240.56154 -649.40942 291.35036 DYNA PROP> 21.04021 -406.58242 247.34614 2.26546 442.53684 DYNA INTERN> 80.88344 111.89358 0.00000 33.31095 41.36726 DYNA EXTERN> -174.96419 -474.92264 0.00000 -266.97781 0.00000 DYNA PRESS> 0.00000 -295.02456 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 -409.52916 260.33640 -669.86556 315.30021 DYNA PROP> 20.52983 -406.84196 266.70799 2.68720 307.46466 DYNA INTERN> 76.93708 94.75107 0.00000 37.98908 36.52216 DYNA EXTERN> -168.81869 -480.98584 0.00000 -266.26042 0.00000 DYNA PRESS> 0.00000 -204.97644 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 -409.52259 252.62122 -662.14380 305.95615 DYNA PROP> 21.15372 -406.79023 259.17076 2.73236 713.65681 DYNA INTERN> 85.28314 95.96962 0.00000 40.90627 27.77134 DYNA EXTERN> -163.77817 -480.29426 0.00000 -268.00175 0.00000 DYNA PRESS> 0.00000 -475.77121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.52259 252.62122 -662.14380 305.95615 DYNA PROP> 21.15372 -409.18634 259.17076 0.33625 713.65681 DYNA INTERN> 85.28314 95.96962 0.00000 40.90627 27.77134 DYNA EXTERN> -163.77817 -480.29426 0.00000 -268.00175 0.00000 DYNA PRESS> 0.00000 -475.77121 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 -408.03018 230.17160 -638.20178 278.76683 DYNA PROP> 23.18329 -407.00553 238.24958 1.02465 562.90350 DYNA INTERN> 96.39449 109.03379 0.00000 26.66956 38.46698 DYNA EXTERN> -164.96060 -474.63303 0.00000 -269.17298 0.00000 DYNA PRESS> 0.00000 -375.26900 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 -408.85305 231.23125 -640.08429 280.05019 DYNA PROP> 22.07715 -407.08301 238.51068 1.77004 -65.28312 DYNA INTERN> 84.33639 107.34022 0.00000 34.99813 36.82171 DYNA EXTERN> -160.47824 -468.72655 0.00000 -274.37596 0.00000 DYNA PRESS> 0.00000 43.52208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.16883 244.06457 -653.23340 295.59296 AVER PROP> 21.07060 -406.90567 250.85662 2.26316 263.12044 AVER INTERN> 79.45049 105.04557 0.00000 35.44848 36.42897 AVER EXTERN> -165.59403 -474.15437 0.00000 -269.85850 0.00000 AVER PRESS> 0.00000 -175.41363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1778.00000 0.37423 8.31976 8.54174 10.07628 FLUC PROP> 0.62940 0.11024 8.10259 0.39180 261.24486 FLUC INTERN> 5.73551 6.83934 0.00000 4.65591 3.98050 FLUC EXTERN> 6.71059 6.79930 0.00000 2.79962 0.00000 FLUC PRESS> 0.00000 174.16324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.74550440E-04 1.74550440E-04 E AT STEP 0 : -406.99303 -406.99303 CORR. COEFFICIENT : 0.45709809 0.45709809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85305 231.23125 -640.08429 280.05019 DYNA PROP> 22.07715 -406.97666 238.51068 1.87639 -65.28312 DYNA INTERN> 84.33639 107.34022 0.00000 34.99813 36.82171 DYNA EXTERN> -160.47824 -468.72655 0.00000 -274.37596 0.00000 DYNA PRESS> 0.00000 43.52208 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 -409.56130 243.14874 -652.71004 294.48378 DYNA PROP> 20.31676 -406.91251 249.80230 2.64879 -4.77165 DYNA INTERN> 74.40244 111.49223 0.00000 36.22205 32.39070 DYNA EXTERN> -151.58015 -478.74317 0.00000 -276.89414 0.00000 DYNA PRESS> 0.00000 3.18110 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 -408.52352 222.48391 -631.00744 269.45607 DYNA PROP> 22.24524 -407.00075 229.98353 1.52277 86.84684 DYNA INTERN> 77.52420 115.67027 0.00000 35.81078 35.87824 DYNA EXTERN> -137.88940 -484.00318 0.00000 -273.99836 0.00000 DYNA PRESS> 0.00000 -57.89789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.52352 222.48391 -631.00744 269.45607 DYNA PROP> 22.24524 -406.37715 229.98353 2.14637 86.84684 DYNA INTERN> 77.52420 115.67027 0.00000 35.81078 35.87824 DYNA EXTERN> -137.88940 -484.00318 0.00000 -273.99836 0.00000 DYNA PRESS> 0.00000 -57.89789 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 -409.44050 249.62796 -659.06847 302.33094 DYNA PROP> 21.00569 -406.68607 256.17232 2.75444 239.75084 DYNA INTERN> 81.80653 91.84490 0.00000 44.91972 31.52773 DYNA EXTERN> -153.95505 -484.67771 0.00000 -270.53460 0.00000 DYNA PRESS> 0.00000 -159.83389 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 -409.49940 242.73951 -652.23891 293.98816 DYNA PROP> 20.91361 -406.83326 249.37431 2.66614 456.45536 DYNA INTERN> 75.10711 113.44261 0.00000 36.45579 40.68400 DYNA EXTERN> -172.39222 -471.76788 0.00000 -273.76834 0.00000 DYNA PRESS> 0.00000 -304.30357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.49940 242.73951 -652.23891 293.98816 DYNA PROP> 20.91361 -407.96953 249.37431 1.52987 456.45536 DYNA INTERN> 75.10711 113.44261 0.00000 36.45579 40.68400 DYNA EXTERN> -172.39222 -471.76788 0.00000 -273.76834 0.00000 DYNA PRESS> 0.00000 -304.30357 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 -409.55631 260.17320 -669.72951 315.10255 DYNA PROP> 20.77499 -406.85686 266.74849 2.69946 259.60222 DYNA INTERN> 76.82149 105.32479 0.00000 36.03273 30.02636 DYNA EXTERN> -166.23691 -482.61063 0.00000 -269.08734 0.00000 DYNA PRESS> 0.00000 -173.06815 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 -409.04638 242.62309 -651.66947 293.84716 DYNA PROP> 21.72163 -406.64504 249.50968 2.40134 32.17076 DYNA INTERN> 81.87227 100.94523 0.00000 45.52569 30.21823 DYNA EXTERN> -152.95487 -491.20464 0.00000 -266.07138 0.00000 DYNA PRESS> 0.00000 -21.44717 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.04638 242.62309 -651.66947 293.84716 DYNA PROP> 21.72163 -406.17083 249.50968 2.87555 32.17076 DYNA INTERN> 81.87227 100.94523 0.00000 45.52569 30.21823 DYNA EXTERN> -152.95487 -491.20464 0.00000 -266.07138 0.00000 DYNA PRESS> 0.00000 -21.44717 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 -409.94326 252.81218 -662.75543 306.18742 DYNA PROP> 20.26724 -406.88056 259.14345 3.06270 -171.10453 DYNA INTERN> 70.44896 106.00892 0.00000 38.43425 34.49461 DYNA EXTERN> -153.13654 -490.83826 0.00000 -268.16738 0.00000 DYNA PRESS> 0.00000 114.06969 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 -409.57307 247.13364 -656.70671 299.31000 DYNA PROP> 20.06060 -406.68643 253.53574 2.88664 273.65950 DYNA INTERN> 73.23739 102.52503 0.00000 37.63615 27.32388 DYNA EXTERN> -158.70752 -466.56975 0.00000 -272.15189 0.00000 DYNA PRESS> 0.00000 -182.43967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.57307 247.13364 -656.70671 299.31000 DYNA PROP> 20.06060 -406.35601 253.53574 3.21706 273.65950 DYNA INTERN> 73.23739 102.52503 0.00000 37.63615 27.32388 DYNA EXTERN> -158.70752 -466.56975 0.00000 -272.15189 0.00000 DYNA PRESS> 0.00000 -182.43967 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 -408.60939 232.97669 -641.58609 282.16415 DYNA PROP> 22.18980 -406.69511 240.19104 1.91429 54.41539 DYNA INTERN> 92.80711 98.72333 0.00000 34.25176 35.08382 DYNA EXTERN> -161.58768 -467.30930 0.00000 -273.55514 0.00000 DYNA PRESS> 0.00000 -36.27692 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 -408.45060 228.13076 -636.58136 276.29512 DYNA PROP> 22.19157 -406.66539 235.38807 1.78521 806.16748 DYNA INTERN> 101.01553 101.24661 0.00000 37.70974 35.49491 DYNA EXTERN> -164.68265 -471.40486 0.00000 -275.96064 0.00000 DYNA PRESS> 0.00000 -537.44499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.11688 242.27660 -651.39348 293.42751 AVER PROP> 21.27091 -406.81758 249.17621 2.29930 249.55015 AVER INTERN> 80.76465 103.71795 0.00000 38.73613 34.77506 AVER EXTERN> -161.62826 -476.13619 0.00000 -271.62283 0.00000 AVER PRESS> 0.00000 -166.36677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1780.00000 0.37007 7.78803 8.01769 9.43228 FLUC PROP> 0.61432 0.12250 7.58865 0.38274 248.60157 FLUC INTERN> 5.95239 6.75036 0.00000 4.28311 3.73522 FLUC EXTERN> 6.02599 7.93848 0.00000 3.35046 0.00000 FLUC PRESS> 0.00000 165.73438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.61873354E-04 2.61873354E-04 E AT STEP 0 : -406.94865 -406.94865 CORR. COEFFICIENT : 0.61712322 0.61712322 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.45060 228.13076 -636.58136 276.29512 DYNA PROP> 22.19157 -407.90500 235.38807 0.54559 806.16748 DYNA INTERN> 101.01553 101.24661 0.00000 37.70974 35.49491 DYNA EXTERN> -164.68265 -471.40486 0.00000 -275.96064 0.00000 DYNA PRESS> 0.00000 -537.44499 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 -409.00875 238.68737 -647.69612 289.08050 DYNA PROP> 20.36513 -406.41690 245.09310 2.59185 737.12042 DYNA INTERN> 78.26957 118.49378 0.00000 38.43970 30.01206 DYNA EXTERN> -169.75441 -471.64177 0.00000 -271.51505 0.00000 DYNA PRESS> 0.00000 -491.41361 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 -408.36884 233.59273 -641.96157 282.91025 DYNA PROP> 21.56851 -406.61292 240.71460 1.75591 794.21093 DYNA INTERN> 83.38030 111.45798 0.00000 37.69177 40.13568 DYNA EXTERN> -162.02161 -483.89639 0.00000 -268.70931 0.00000 DYNA PRESS> 0.00000 -529.47396 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03393 OLD TEMPERATURE - 282.9103 NEW TEMPERATURE - 302.4363 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4305605 VELOCITY : 1.63896183E-15 -1.17703987E-14 5.44942806E-03 ANGULAR MOMENTUM : -161.17936 259.81752 6.24503745E-10 KINETIC ENERGY : 5.22233415E-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> 890200 1780.40000 -392.40526 249.55631 -641.96157 302.24416 DYNA PROP> 21.56851 -390.03064 256.68033 2.37462 795.68307 DYNA INTERN> 83.38030 111.45798 0.00000 37.69177 40.13568 DYNA EXTERN> -162.02161 -483.89639 0.00000 -268.70931 0.00000 DYNA PRESS> 0.00000 -530.45538 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 -392.94454 251.75609 -644.70063 304.90837 DYNA PROP> 20.87185 -390.29842 258.31811 2.64612 525.67624 DYNA INTERN> 84.68619 114.71955 0.00000 38.29791 36.05056 DYNA EXTERN> -171.42188 -478.28041 0.00000 -268.75254 0.00000 DYNA PRESS> 0.00000 -350.45083 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 -393.08010 262.60692 -655.68702 318.05009 DYNA PROP> 20.46463 -390.03943 268.94463 3.04068 -281.07079 DYNA INTERN> 82.49572 101.91460 0.00000 35.21696 37.88488 DYNA EXTERN> -166.75829 -483.91621 0.00000 -262.52467 0.00000 DYNA PRESS> 0.00000 187.38053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.08010 262.60692 -655.68702 318.05009 DYNA PROP> 20.46463 -388.83312 268.94463 4.24699 -281.07079 DYNA INTERN> 82.49572 101.91460 0.00000 35.21696 37.88488 DYNA EXTERN> -166.75829 -483.91621 0.00000 -262.52467 0.00000 DYNA PRESS> 0.00000 187.38053 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 -393.00049 262.67746 -655.67795 318.13552 DYNA PROP> 20.93803 -390.19054 269.20910 2.80995 -200.86173 DYNA INTERN> 65.66267 119.14940 0.00000 37.36925 31.88027 DYNA EXTERN> -164.11672 -478.50222 0.00000 -267.12060 0.00000 DYNA PRESS> 0.00000 133.90782 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 -392.17670 243.82899 -636.00569 295.30765 DYNA PROP> 21.46708 -390.12864 251.00437 2.04806 637.09472 DYNA INTERN> 82.84181 112.79431 0.00000 43.39222 35.47746 DYNA EXTERN> -166.84866 -480.71408 0.00000 -262.94875 0.00000 DYNA PRESS> 0.00000 -424.72982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.17670 243.82899 -636.00569 295.30765 DYNA PROP> 21.46708 -389.04177 251.00437 3.13493 637.09472 DYNA INTERN> 82.84181 112.79431 0.00000 43.39222 35.47746 DYNA EXTERN> -166.84866 -480.71408 0.00000 -262.94875 0.00000 DYNA PRESS> 0.00000 -424.72982 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 -392.20247 247.53194 -639.73441 299.79239 DYNA PROP> 21.74517 -390.19916 254.69896 2.00331 226.34989 DYNA INTERN> 84.75645 106.76790 0.00000 33.67221 43.64978 DYNA EXTERN> -156.46805 -488.32667 0.00000 -263.78601 0.00000 DYNA PRESS> 0.00000 -150.89993 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 -392.63234 244.39751 -637.02984 295.99620 DYNA PROP> 21.01815 -390.08494 251.15709 2.54739 131.11906 DYNA INTERN> 75.06677 110.02211 0.00000 37.38871 52.59640 DYNA EXTERN> -170.61960 -477.67170 0.00000 -263.81252 0.00000 DYNA PRESS> 0.00000 -87.41271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98186 OLD TEMPERATURE - 295.9962 NEW TEMPERATURE - 285.3531 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4342880 VELOCITY : 1.36694473E-14 5.38219760E-15 1.27508437E-03 ANGULAR MOMENTUM : -137.35283 -241.24661 1.34605383E-10 KINETIC ENERGY : 2.85917446E-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> 890800 1781.60000 -401.50770 235.52214 -637.02984 285.24701 DYNA PROP> 21.01815 -399.25328 242.28012 2.25442 130.24076 DYNA INTERN> 75.06677 110.02211 0.00000 37.38871 52.59640 DYNA EXTERN> -170.61960 -477.67170 0.00000 -263.81252 0.00000 DYNA PRESS> 0.00000 -86.82718 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 -401.98333 255.79898 -657.78231 309.80482 DYNA PROP> 20.54401 -399.23919 262.21433 2.74414 273.01408 DYNA INTERN> 75.54495 109.88089 0.00000 33.82565 33.03419 DYNA EXTERN> -167.55600 -475.50041 0.00000 -267.01159 0.00000 DYNA PRESS> 0.00000 -182.00939 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 -401.45914 257.84166 -659.30081 312.27876 DYNA PROP> 21.42935 -399.44367 265.10201 2.01547 841.93976 DYNA INTERN> 83.30497 112.91738 0.00000 28.14651 29.92329 DYNA EXTERN> -171.72455 -471.72425 0.00000 -270.14414 0.00000 DYNA PRESS> 0.00000 -561.29317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.57901 247.51096 -645.08997 299.76698 AVER PROP> 21.23341 -395.28545 254.38999 2.29357 236.69897 AVER INTERN> 81.07946 109.63281 0.00000 36.97997 36.63020 AVER EXTERN> -165.14660 -478.02556 0.00000 -266.24026 0.00000 AVER PRESS> 0.00000 -157.79931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1782.00000 6.61486 9.52570 9.84651 11.53682 FLUC PROP> 0.69655 6.63234 9.34178 0.43754 289.15559 FLUC INTERN> 6.58150 5.73097 0.00000 3.97254 4.61541 FLUC EXTERN> 6.28671 5.78257 0.00000 2.72497 0.00000 FLUC PRESS> 0.00000 192.77039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.05288570E-03 7.05288570E-03 E AT STEP 0 : -398.81542 -398.81542 CORR. COEFFICIENT : 0.30697916 0.30697916 VELOCITIES HAVE BEEN SCALED - 0.98902 OLD TEMPERATURE - 312.2788 NEW TEMPERATURE - 305.4571 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4214779 VELOCITY : -1.02551119E-14 -4.04118579E-15 2.40801416E-03 ANGULAR MOMENTUM : -31.466003 -41.014844 -5.36530512E-11 KINETIC ENERGY : 1.01971987E-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> 891000 1782.00000 -407.10504 252.19577 -659.30081 305.44088 DYNA PROP> 21.42935 -404.68366 259.45484 2.42137 841.31972 DYNA INTERN> 83.30497 112.91738 0.00000 28.14651 29.92329 DYNA EXTERN> -171.72455 -471.72425 0.00000 -270.14414 0.00000 DYNA PRESS> 0.00000 -560.87981 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 -407.05228 227.98944 -635.04172 276.12396 DYNA PROP> 22.08305 -405.31941 235.46222 1.73287 -82.53201 DYNA INTERN> 77.90829 120.10858 0.00000 35.47211 37.67478 DYNA EXTERN> -170.74550 -465.13261 0.00000 -270.32737 0.00000 DYNA PRESS> 0.00000 55.02134 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 -407.72206 240.61660 -648.33866 291.41704 DYNA PROP> 21.33512 -405.31851 247.62605 2.40355 477.62970 DYNA INTERN> 86.61134 97.01974 0.00000 37.85275 36.97216 DYNA EXTERN> -169.16897 -461.16585 0.00000 -276.45982 0.00000 DYNA PRESS> 0.00000 -318.41980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.72206 240.61660 -648.33866 291.41704 DYNA PROP> 21.33512 -403.64814 247.62605 4.07391 477.62970 DYNA INTERN> 86.61134 97.01974 0.00000 37.85275 36.97216 DYNA EXTERN> -169.16897 -461.16585 0.00000 -276.45982 0.00000 DYNA PRESS> 0.00000 -318.41980 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 -407.62582 251.22614 -658.85196 304.26654 DYNA PROP> 21.31061 -405.38256 258.22531 2.24325 167.49259 DYNA INTERN> 83.48398 106.90646 0.00000 34.24051 29.64544 DYNA EXTERN> -166.24243 -476.78382 0.00000 -270.10211 0.00000 DYNA PRESS> 0.00000 -111.66172 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 -407.82383 244.33107 -652.15490 295.91573 DYNA PROP> 20.80009 -405.37080 250.98881 2.45303 53.47445 DYNA INTERN> 76.59722 98.61925 0.00000 42.79424 30.67785 DYNA EXTERN> -154.46187 -477.40519 0.00000 -268.97639 0.00000 DYNA PRESS> 0.00000 -35.64963 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> 891400 1782.80000 -407.82383 244.33107 -652.15490 295.91573 DYNA PROP> 20.80009 -406.58398 250.98881 1.23985 53.47445 DYNA INTERN> 76.59722 98.61925 0.00000 42.79424 30.67785 DYNA EXTERN> -154.46187 -477.40519 0.00000 -268.97639 0.00000 DYNA PRESS> 0.00000 -35.64963 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 -407.44814 231.93609 -639.38423 280.90385 DYNA PROP> 20.56289 -405.30022 238.84241 2.14792 239.19538 DYNA INTERN> 73.93429 108.01530 0.00000 49.15609 33.79228 DYNA EXTERN> -159.36940 -475.25249 0.00000 -269.66030 0.00000 DYNA PRESS> 0.00000 -159.46359 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 -407.37298 232.39285 -639.76583 281.45705 DYNA PROP> 21.17416 -405.12646 239.27069 2.24652 -46.50187 DYNA INTERN> 75.49249 115.08250 0.00000 37.02743 37.92178 DYNA EXTERN> -154.48915 -487.44994 0.00000 -263.35095 0.00000 DYNA PRESS> 0.00000 31.00125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.37298 232.39285 -639.76583 281.45705 DYNA PROP> 21.17416 -402.52643 239.27069 4.84655 -46.50187 DYNA INTERN> 75.49249 115.08250 0.00000 37.02743 37.92178 DYNA EXTERN> -154.48915 -487.44994 0.00000 -263.35095 0.00000 DYNA PRESS> 0.00000 31.00125 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 -407.53346 249.40906 -656.94252 302.06582 DYNA PROP> 20.67668 -405.10065 255.98312 2.43281 -26.75462 DYNA INTERN> 72.52622 124.42932 0.00000 33.97594 33.28350 DYNA EXTERN> -162.49132 -490.28503 0.00000 -268.38116 0.00000 DYNA PRESS> 0.00000 17.83641 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 -407.55723 251.41058 -658.96781 304.48991 DYNA PROP> 20.55671 -405.11524 257.92609 2.44199 199.72876 DYNA INTERN> 77.68822 109.89174 0.00000 34.18009 33.53440 DYNA EXTERN> -157.82079 -490.77564 0.00000 -265.66584 0.00000 DYNA PRESS> 0.00000 -133.15250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.55723 251.41058 -658.96781 304.48991 DYNA PROP> 20.55671 -403.67704 257.92609 3.88020 199.72876 DYNA INTERN> 77.68822 109.89174 0.00000 34.18009 33.53440 DYNA EXTERN> -157.82079 -490.77564 0.00000 -265.66584 0.00000 DYNA PRESS> 0.00000 -133.15250 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 -407.27978 235.82484 -643.10463 285.61362 DYNA PROP> 21.20382 -405.16190 242.58834 2.11788 457.68610 DYNA INTERN> 77.48299 103.74365 0.00000 41.66900 38.89730 DYNA EXTERN> -165.88716 -469.57079 0.00000 -269.43961 0.00000 DYNA PRESS> 0.00000 -305.12407 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 -407.94052 265.40374 -673.34426 321.43740 DYNA PROP> 20.70295 -405.21977 271.80708 2.72075 106.79505 DYNA INTERN> 73.56203 92.72663 0.00000 29.01407 36.69831 DYNA EXTERN> -161.24699 -476.42062 0.00000 -267.67770 0.00000 DYNA PRESS> 0.00000 -71.19670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.51980 243.90542 -651.42522 295.40022 AVER PROP> 21.10194 -405.23942 250.74350 2.28038 257.01097 AVER INTERN> 80.10477 105.82343 0.00000 35.86785 36.31764 AVER EXTERN> -164.24746 -475.94389 0.00000 -269.34756 0.00000 AVER PRESS> 0.00000 -171.34065 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1784.00000 0.35281 8.47750 8.68944 10.26733 FLUC PROP> 0.61469 0.08360 8.25942 0.36866 272.15219 FLUC INTERN> 6.08760 6.73761 0.00000 5.33775 4.17850 FLUC EXTERN> 6.43922 8.96217 0.00000 2.88429 0.00000 FLUC PRESS> 0.00000 181.43479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.37942351E-04 1.37942351E-04 E AT STEP 0 : -405.30846 -405.30846 CORR. COEFFICIENT : 0.47632727 0.47632727 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94052 265.40374 -673.34426 321.43740 DYNA PROP> 20.70295 -404.81217 271.80708 3.12835 106.79505 DYNA INTERN> 73.56203 92.72663 0.00000 29.01407 36.69831 DYNA EXTERN> -161.24699 -476.42062 0.00000 -267.67770 0.00000 DYNA PRESS> 0.00000 -71.19670 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 -407.71365 247.91829 -655.63194 300.26031 DYNA PROP> 20.88665 -405.31341 254.53295 2.40024 45.22049 DYNA INTERN> 71.81990 105.98562 0.00000 36.71918 34.50232 DYNA EXTERN> -171.86124 -462.83510 0.00000 -269.96262 0.00000 DYNA PRESS> 0.00000 -30.14700 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 -407.33275 235.53995 -642.87270 285.26858 DYNA PROP> 21.27495 -405.19932 242.36397 2.13343 11.53394 DYNA INTERN> 86.14281 103.58187 0.00000 31.06528 38.07684 DYNA EXTERN> -168.48531 -461.95651 0.00000 -271.29770 0.00000 DYNA PRESS> 0.00000 -7.68929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.33275 235.53995 -642.87270 285.26858 DYNA PROP> 21.27495 -406.03884 242.36397 1.29392 11.53394 DYNA INTERN> 86.14281 103.58187 0.00000 31.06528 38.07684 DYNA EXTERN> -168.48531 -461.95651 0.00000 -271.29770 0.00000 DYNA PRESS> 0.00000 -7.68929 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 -407.89440 252.94966 -660.84406 306.35394 DYNA PROP> 20.08061 -405.19246 259.28947 2.70194 257.57994 DYNA INTERN> 75.32319 109.17318 0.00000 31.34617 33.22708 DYNA EXTERN> -163.71480 -477.25477 0.00000 -268.94412 0.00000 DYNA PRESS> 0.00000 -171.71996 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 -407.68637 241.40525 -649.09162 292.37219 DYNA PROP> 20.20521 -405.34606 247.95868 2.34031 106.07092 DYNA INTERN> 74.35432 109.76558 0.00000 37.48190 34.96537 DYNA EXTERN> -161.62203 -474.47163 0.00000 -269.56512 0.00000 DYNA PRESS> 0.00000 -70.71395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68637 241.40525 -649.09162 292.37219 DYNA PROP> 20.20521 -405.87792 247.95868 1.80845 106.07092 DYNA INTERN> 74.35432 109.76558 0.00000 37.48190 34.96537 DYNA EXTERN> -161.62203 -474.47163 0.00000 -269.56512 0.00000 DYNA PRESS> 0.00000 -70.71395 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 -407.54635 241.02891 -648.57526 291.91640 DYNA PROP> 20.91438 -405.42926 247.81939 2.11709 -60.82183 DYNA INTERN> 81.78800 103.04700 0.00000 36.58651 40.59825 DYNA EXTERN> -165.17623 -469.51450 0.00000 -275.90430 0.00000 DYNA PRESS> 0.00000 40.54789 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 -407.23129 242.36639 -649.59768 293.53626 DYNA PROP> 21.52916 -405.33212 249.41778 1.89917 684.93575 DYNA INTERN> 84.23176 105.43761 0.00000 35.04498 38.35038 DYNA EXTERN> -166.89998 -473.24151 0.00000 -272.52091 0.00000 DYNA PRESS> 0.00000 -456.62383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.23129 242.36639 -649.59768 293.53626 DYNA PROP> 21.52916 -405.53847 249.41778 1.69282 684.93575 DYNA INTERN> 84.23176 105.43761 0.00000 35.04498 38.35038 DYNA EXTERN> -166.89998 -473.24151 0.00000 -272.52091 0.00000 DYNA PRESS> 0.00000 -456.62383 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 -407.50333 244.44918 -651.95251 296.05878 DYNA PROP> 21.09030 -405.21442 250.98352 2.28891 235.17716 DYNA INTERN> 82.55911 107.73455 0.00000 32.24150 29.49419 DYNA EXTERN> -157.44734 -480.84252 0.00000 -265.69200 0.00000 DYNA PRESS> 0.00000 -156.78477 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 -406.39083 224.03857 -630.42940 271.33896 DYNA PROP> 22.16409 -405.04316 231.31629 1.34766 -485.04913 DYNA INTERN> 92.37890 109.24622 0.00000 37.30550 37.37629 DYNA EXTERN> -164.54673 -476.13856 0.00000 -266.05103 0.00000 DYNA PRESS> 0.00000 323.36609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.39083 224.03857 -630.42940 271.33896 DYNA PROP> 22.16409 -402.79269 231.31629 3.59813 -485.04913 DYNA INTERN> 92.37890 109.24622 0.00000 37.30550 37.37629 DYNA EXTERN> -164.54673 -476.13856 0.00000 -266.05103 0.00000 DYNA PRESS> 0.00000 323.36609 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 -407.46699 252.39237 -659.85935 305.67898 DYNA PROP> 20.03495 -405.04514 258.55612 2.42185 569.69631 DYNA INTERN> 77.22755 104.38182 0.00000 34.63627 40.37812 DYNA EXTERN> -179.29857 -465.62009 0.00000 -271.56444 0.00000 DYNA PRESS> 0.00000 -379.79754 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 -407.48835 257.95014 -665.43849 312.41015 DYNA PROP> 19.56070 -404.96749 263.91465 2.52086 586.91395 DYNA INTERN> 74.23976 108.71985 0.00000 34.34560 34.93201 DYNA EXTERN> -166.35269 -482.15897 0.00000 -269.16407 0.00000 DYNA PRESS> 0.00000 -391.27597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.44108 243.82943 -651.27052 295.30819 AVER PROP> 20.88582 -405.22659 250.47415 2.21449 262.35245 AVER INTERN> 80.51278 104.81992 0.00000 35.17460 36.38584 AVER EXTERN> -166.82265 -471.00567 0.00000 -270.33533 0.00000 AVER PRESS> 0.00000 -174.90163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1786.00000 0.37953 8.55567 8.74008 10.36200 FLUC PROP> 0.62390 0.13219 8.33797 0.38100 260.62417 FLUC INTERN> 6.04465 6.09136 0.00000 4.64099 3.74523 FLUC EXTERN> 6.12220 6.14595 0.00000 2.69918 0.00000 FLUC PRESS> 0.00000 173.74945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.02129242E-04 2.02129242E-04 E AT STEP 0 : -405.32776 -405.32776 CORR. COEFFICIENT : 0.44142403 0.44142403 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.48835 257.95014 -665.43849 312.41015 DYNA PROP> 19.56070 -405.73766 263.91465 1.75069 586.91395 DYNA INTERN> 74.23976 108.71985 0.00000 34.34560 34.93201 DYNA EXTERN> -166.35269 -482.15897 0.00000 -269.16407 0.00000 DYNA PRESS> 0.00000 -391.27597 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 -407.04935 243.40501 -650.45436 294.79416 DYNA PROP> 20.85599 -404.85738 249.77581 2.19197 -54.43757 DYNA INTERN> 83.31120 96.97913 0.00000 37.63576 33.64259 DYNA EXTERN> -153.47794 -484.73301 0.00000 -263.81209 0.00000 DYNA PRESS> 0.00000 36.29171 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 -407.19693 255.08298 -662.27990 308.93765 DYNA PROP> 20.12504 -404.71167 261.10614 2.48526 47.83759 DYNA INTERN> 70.81444 99.04961 0.00000 36.40248 41.60381 DYNA EXTERN> -171.46928 -474.75059 0.00000 -263.93037 0.00000 DYNA PRESS> 0.00000 -31.89173 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.19693 255.08298 -662.27990 308.93765 DYNA PROP> 20.12504 -404.66185 261.10614 2.53508 47.83759 DYNA INTERN> 70.81444 99.04961 0.00000 36.40248 41.60381 DYNA EXTERN> -171.46928 -474.75059 0.00000 -263.93037 0.00000 DYNA PRESS> 0.00000 -31.89173 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 -407.24314 247.83879 -655.08194 300.16403 DYNA PROP> 20.42360 -404.94164 254.07002 2.30150 725.90523 DYNA INTERN> 81.41268 108.97178 0.00000 35.05654 36.71296 DYNA EXTERN> -180.93480 -466.48669 0.00000 -269.81441 0.00000 DYNA PRESS> 0.00000 -483.93682 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 -406.61682 241.90755 -648.52436 292.98054 DYNA PROP> 21.60651 -405.17146 248.87259 1.44536 -250.67001 DYNA INTERN> 81.41006 112.65769 0.00000 38.12719 34.28308 DYNA EXTERN> -172.30902 -467.25896 0.00000 -275.43441 0.00000 DYNA PRESS> 0.00000 167.11334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61682 241.90755 -648.52436 292.98054 DYNA PROP> 21.60651 -404.53071 248.87259 2.08610 -250.67001 DYNA INTERN> 81.41006 112.65769 0.00000 38.12719 34.28308 DYNA EXTERN> -172.30902 -467.25896 0.00000 -275.43441 0.00000 DYNA PRESS> 0.00000 167.11334 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 -407.80661 252.56865 -660.37525 305.89248 DYNA PROP> 20.41559 -405.22307 258.78658 2.58353 238.04159 DYNA INTERN> 76.69259 82.79996 0.00000 38.40368 38.61378 DYNA EXTERN> -146.35347 -475.05466 0.00000 -275.47714 0.00000 DYNA PRESS> 0.00000 -158.69439 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 -407.61921 244.00174 -651.62095 295.51687 DYNA PROP> 20.14250 -405.16615 250.30832 2.45306 459.56601 DYNA INTERN> 75.88642 102.85608 0.00000 38.33738 41.19987 DYNA EXTERN> -162.72824 -473.39414 0.00000 -273.77833 0.00000 DYNA PRESS> 0.00000 -306.37734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.61921 244.00174 -651.62095 295.51687 DYNA PROP> 20.14250 -402.97838 250.30832 4.64084 459.56601 DYNA INTERN> 75.88642 102.85608 0.00000 38.33738 41.19987 DYNA EXTERN> -162.72824 -473.39414 0.00000 -273.77833 0.00000 DYNA PRESS> 0.00000 -306.37734 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 -407.26084 238.99402 -646.25487 289.45190 DYNA PROP> 21.37627 -405.27654 245.90855 1.98430 255.64714 DYNA INTERN> 85.01147 104.36447 0.00000 37.59097 36.13680 DYNA EXTERN> -164.71470 -468.54216 0.00000 -276.10171 0.00000 DYNA PRESS> 0.00000 -170.43142 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 -406.90489 243.71110 -650.61599 295.16487 DYNA PROP> 21.39017 -405.01764 250.62202 1.88725 -4.92616 DYNA INTERN> 82.66958 102.91923 0.00000 33.92309 36.84501 DYNA EXTERN> -150.36233 -489.28508 0.00000 -267.32548 0.00000 DYNA PRESS> 0.00000 3.28411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03404 OLD TEMPERATURE - 295.1649 NEW TEMPERATURE - 315.6043 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3966333 VELOCITY : 4.36505768E-14 5.34551809E-15 2.78065196E-03 ANGULAR MOMENTUM : -204.91677 -124.54438 1.04974844E-10 KINETIC ENERGY : 1.35974064E-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> 893800 1787.60000 -390.13075 260.48524 -650.61599 315.48047 DYNA PROP> 21.39017 -387.82671 267.40054 2.30404 -2.85319 DYNA INTERN> 82.66958 102.91923 0.00000 33.92309 36.84501 DYNA EXTERN> -150.36233 -489.28508 0.00000 -267.32548 0.00000 DYNA PRESS> 0.00000 1.90213 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 -390.19651 248.64201 -638.83852 301.13683 DYNA PROP> 20.90309 -387.93696 255.50077 2.25955 -104.56976 DYNA INTERN> 73.65039 113.27294 0.00000 40.08813 37.34627 DYNA EXTERN> -159.68840 -475.00464 0.00000 -268.50323 0.00000 DYNA PRESS> 0.00000 69.71318 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 -389.82994 239.96302 -629.79296 290.62547 DYNA PROP> 21.86749 -388.04130 247.20304 1.78864 93.71211 DYNA INTERN> 90.70874 108.82948 0.00000 29.40552 32.55249 DYNA EXTERN> -151.87451 -468.16369 0.00000 -271.25100 0.00000 DYNA PRESS> 0.00000 -62.47474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.79426 244.08475 -647.87901 295.61741 AVER PROP> 20.68326 -401.61675 250.61852 2.17750 243.08895 AVER INTERN> 80.21577 106.50600 0.00000 37.20252 36.39867 AVER EXTERN> -163.66762 -473.85294 0.00000 -270.68142 0.00000 AVER PRESS> 0.00000 -162.05930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1788.00000 6.79047 8.30211 8.82125 10.05490 FLUC PROP> 0.59416 6.82872 8.16051 0.33481 274.38497 FLUC INTERN> 5.99451 7.23979 0.00000 4.28797 3.91880 FLUC EXTERN> 7.20678 6.40914 0.00000 4.34031 0.00000 FLUC PRESS> 0.00000 182.92331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60171092E-02 1.60171092E-02 E AT STEP 0 : -409.63332 -409.63332 CORR. COEFFICIENT : 0.67710211 0.67710211 VELOCITIES HAVE BEEN SCALED - 0.99111 OLD TEMPERATURE - 290.6255 NEW TEMPERATURE - 285.4810 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3973346 VELOCITY : -9.22606530E-16 -3.38032325E-15 -7.64030161E-04 ANGULAR MOMENTUM : 4.5533231 -6.7709948 -6.25829438E-11 KINETIC ENERGY : 1.02655877E-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> 894000 1788.00000 -394.07870 235.71426 -629.79296 285.47969 DYNA PROP> 21.86749 -391.66776 242.95358 2.41094 93.28969 DYNA INTERN> 90.70874 108.82948 0.00000 29.40552 32.55249 DYNA EXTERN> -151.87451 -468.16369 0.00000 -271.25100 0.00000 DYNA PRESS> 0.00000 -62.19313 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 -395.04027 261.80703 -656.84729 317.08132 DYNA PROP> 19.94922 -392.32563 267.94466 2.71464 300.63156 DYNA INTERN> 69.59666 99.16529 0.00000 37.82744 35.42023 DYNA EXTERN> -164.94058 -459.03153 0.00000 -274.88481 0.00000 DYNA PRESS> 0.00000 -200.42104 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 -395.16516 248.66717 -643.83233 301.16730 DYNA PROP> 20.24992 -392.29533 254.87962 2.86984 271.98575 DYNA INTERN> 79.20262 104.99786 0.00000 37.61015 27.98641 DYNA EXTERN> -158.01431 -462.49675 0.00000 -273.11831 0.00000 DYNA PRESS> 0.00000 -181.32383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.16516 248.66717 -643.83233 301.16730 DYNA PROP> 20.24992 -391.46949 254.87962 3.69567 271.98575 DYNA INTERN> 79.20262 104.99786 0.00000 37.61015 27.98641 DYNA EXTERN> -158.01431 -462.49675 0.00000 -273.11831 0.00000 DYNA PRESS> 0.00000 -181.32383 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 -394.85678 254.76540 -649.62218 308.55302 DYNA PROP> 20.44028 -392.35994 261.17160 2.49684 110.55049 DYNA INTERN> 77.83333 102.05333 0.00000 31.39864 38.25079 DYNA EXTERN> -159.60805 -468.91893 0.00000 -270.63129 0.00000 DYNA PRESS> 0.00000 -73.70033 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 -394.34997 241.90368 -636.25365 292.97585 DYNA PROP> 20.59096 -392.25764 248.46820 2.09233 -64.11716 DYNA INTERN> 75.47860 104.95233 0.00000 42.28308 41.36406 DYNA EXTERN> -169.38046 -463.61111 0.00000 -267.34014 0.00000 DYNA PRESS> 0.00000 42.74477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.34997 241.90368 -636.25365 292.97585 DYNA PROP> 20.59096 -392.91870 248.46820 1.43126 -64.11716 DYNA INTERN> 75.47860 104.95233 0.00000 42.28308 41.36406 DYNA EXTERN> -169.38046 -463.61111 0.00000 -267.34014 0.00000 DYNA PRESS> 0.00000 42.74477 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 -393.90446 237.85544 -631.75990 288.07293 DYNA PROP> 21.09020 -392.12575 244.70928 1.77870 114.98365 DYNA INTERN> 79.84380 124.87826 0.00000 28.76755 42.91059 DYNA EXTERN> -173.22231 -471.93957 0.00000 -262.99821 0.00000 DYNA PRESS> 0.00000 -76.65576 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 -394.64571 265.29302 -659.93874 321.30330 DYNA PROP> 19.96975 -391.86245 271.54865 2.78327 -21.07517 DYNA INTERN> 71.68631 109.30646 0.00000 36.74695 32.13842 DYNA EXTERN> -172.94862 -476.61204 0.00000 -260.25622 0.00000 DYNA PRESS> 0.00000 14.05011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98024 OLD TEMPERATURE - 321.3033 NEW TEMPERATURE - 308.7330 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4386792 VELOCITY : -1.14928087E-14 2.05114863E-16 -1.74293021E-03 ANGULAR MOMENTUM : 28.043870 12.175489 3.42618640E-11 KINETIC ENERGY : 5.34223275E-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> 894600 1789.20000 -405.03163 254.90710 -659.93874 308.72465 DYNA PROP> 19.96975 -402.94825 261.16069 2.08338 -22.13480 DYNA INTERN> 71.68631 109.30646 0.00000 36.74695 32.13842 DYNA EXTERN> -172.94862 -476.61204 0.00000 -260.25622 0.00000 DYNA PRESS> 0.00000 14.75653 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 -404.73409 245.00803 -649.74212 296.73562 DYNA PROP> 21.55241 -402.60098 251.68237 2.13311 284.09741 DYNA INTERN> 80.89857 108.19743 0.00000 41.53529 30.98767 DYNA EXTERN> -167.06958 -480.65411 0.00000 -263.63739 0.00000 DYNA PRESS> 0.00000 -189.39828 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 -404.89738 247.81894 -652.71632 300.13998 DYNA PROP> 20.82676 -402.61949 254.45662 2.27789 256.01426 DYNA INTERN> 82.31594 93.03488 0.00000 42.63180 38.67022 DYNA EXTERN> -169.37715 -474.65358 0.00000 -265.33844 0.00000 DYNA PRESS> 0.00000 -170.67617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.89738 247.81894 -652.71632 300.13998 DYNA PROP> 20.82676 -402.63831 254.45662 2.25907 256.01426 DYNA INTERN> 82.31594 93.03488 0.00000 42.63180 38.67022 DYNA EXTERN> -169.37715 -474.65358 0.00000 -265.33844 0.00000 DYNA PRESS> 0.00000 -170.67617 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 -405.10182 249.78331 -654.88513 302.51908 DYNA PROP> 20.42938 -402.80386 256.27390 2.29796 328.13351 DYNA INTERN> 78.78380 101.42371 0.00000 43.28152 33.32044 DYNA EXTERN> -162.80649 -474.26081 0.00000 -274.62731 0.00000 DYNA PRESS> 0.00000 -218.75567 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 -405.07351 240.06665 -645.14016 290.75098 DYNA PROP> 20.87930 -402.95967 246.75700 2.11384 198.74561 DYNA INTERN> 76.18377 107.46567 0.00000 40.76972 37.31885 DYNA EXTERN> -158.45414 -478.52578 0.00000 -269.89825 0.00000 DYNA PRESS> 0.00000 -132.49708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.64383 246.11428 -644.75811 298.07542 AVER PROP> 20.89186 -396.43316 252.74637 2.21067 256.01068 AVER INTERN> 80.28555 106.10405 0.00000 37.90873 37.00794 AVER EXTERN> -164.37942 -472.87998 0.00000 -268.80496 0.00000 AVER PRESS> 0.00000 -170.67379 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1790.00000 5.11739 9.67125 10.21274 11.71310 FLUC PROP> 0.59643 5.11091 9.47392 0.36636 251.51948 FLUC INTERN> 6.25465 7.03303 0.00000 4.28448 4.09639 FLUC EXTERN> 6.14289 9.38750 0.00000 4.97540 0.00000 FLUC PRESS> 0.00000 167.67965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.49577348E-02 -1.49577348E-02 E AT STEP 0 : -388.94681 -388.94681 CORR. COEFFICIENT : -0.84484375 -0.84484375 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.07351 240.06665 -645.14016 290.75098 DYNA PROP> 20.87930 -403.49495 246.75700 1.57856 198.74561 DYNA INTERN> 76.18377 107.46567 0.00000 40.76972 37.31885 DYNA EXTERN> -158.45414 -478.52578 0.00000 -269.89825 0.00000 DYNA PRESS> 0.00000 -132.49708 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 -404.24121 235.99422 -640.23543 285.81876 DYNA PROP> 22.09231 -402.87337 243.49796 1.36784 -59.32753 DYNA INTERN> 92.25856 105.94750 0.00000 32.91864 32.98627 DYNA EXTERN> -162.26087 -472.79671 0.00000 -269.28880 0.00000 DYNA PRESS> 0.00000 39.55168 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 -405.55935 253.09403 -658.65338 306.52878 DYNA PROP> 19.80151 -402.67451 259.13773 2.88485 -101.19325 DYNA INTERN> 74.54906 106.48826 0.00000 33.48363 34.04206 DYNA EXTERN> -155.29360 -486.31423 0.00000 -265.60857 0.00000 DYNA PRESS> 0.00000 67.46217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55935 253.09403 -658.65338 306.52878 DYNA PROP> 19.80151 -404.89727 259.13773 0.66208 -101.19325 DYNA INTERN> 74.54906 106.48826 0.00000 33.48363 34.04206 DYNA EXTERN> -155.29360 -486.31423 0.00000 -265.60857 0.00000 DYNA PRESS> 0.00000 67.46217 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 -404.84234 249.23052 -654.07286 301.84959 DYNA PROP> 20.55788 -402.70718 255.72415 2.13516 571.67866 DYNA INTERN> 79.73110 98.86338 0.00000 41.15266 31.90868 DYNA EXTERN> -169.09485 -469.21501 0.00000 -267.41882 0.00000 DYNA PRESS> 0.00000 -381.11911 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 -405.00390 246.26953 -651.27343 298.26346 DYNA PROP> 20.26851 -402.77516 252.80950 2.22874 272.46379 DYNA INTERN> 72.11181 120.15732 0.00000 36.01491 37.42292 DYNA EXTERN> -169.91812 -475.62020 0.00000 -271.44206 0.00000 DYNA PRESS> 0.00000 -181.64252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.00390 246.26953 -651.27343 298.26346 DYNA PROP> 20.26851 -402.59597 252.80950 2.40793 272.46379 DYNA INTERN> 72.11181 120.15732 0.00000 36.01491 37.42292 DYNA EXTERN> -169.91812 -475.62020 0.00000 -271.44206 0.00000 DYNA PRESS> 0.00000 -181.64252 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 -405.35782 248.29765 -653.65547 300.71976 DYNA PROP> 19.72602 -402.80896 254.52396 2.54886 -141.57982 DYNA INTERN> 70.78829 116.01563 0.00000 40.52622 29.48737 DYNA EXTERN> -173.41160 -465.56278 0.00000 -271.49860 0.00000 DYNA PRESS> 0.00000 94.38655 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 -405.26160 244.04649 -649.30809 295.57108 DYNA PROP> 20.55637 -402.75903 250.47699 2.50257 376.00444 DYNA INTERN> 81.75026 106.97671 0.00000 32.74927 29.19846 DYNA EXTERN> -157.70974 -473.93414 0.00000 -268.33891 0.00000 DYNA PRESS> 0.00000 -250.66963 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.26160 244.04649 -649.30809 295.57108 DYNA PROP> 20.55637 -404.07604 250.47699 1.18555 376.00444 DYNA INTERN> 81.75026 106.97671 0.00000 32.74927 29.19846 DYNA EXTERN> -157.70974 -473.93414 0.00000 -268.33891 0.00000 DYNA PRESS> 0.00000 -250.66963 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 -405.35821 255.22827 -660.58647 309.11361 DYNA PROP> 19.91216 -402.75225 261.38150 2.60595 448.30711 DYNA INTERN> 72.47400 101.34726 0.00000 30.50301 33.44047 DYNA EXTERN> -149.98508 -481.25005 0.00000 -267.11608 0.00000 DYNA PRESS> 0.00000 -298.87140 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 -404.92418 244.31275 -649.23693 295.89355 DYNA PROP> 20.55639 -402.74971 250.92091 2.17447 169.00557 DYNA INTERN> 78.92087 96.42701 0.00000 36.78440 45.79617 DYNA EXTERN> -163.66710 -472.22341 0.00000 -271.27486 0.00000 DYNA PRESS> 0.00000 -112.67038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92418 244.31275 -649.23693 295.89355 DYNA PROP> 20.55639 -400.37557 250.92091 4.54861 169.00557 DYNA INTERN> 78.92087 96.42701 0.00000 36.78440 45.79617 DYNA EXTERN> -163.66710 -472.22341 0.00000 -271.27486 0.00000 DYNA PRESS> 0.00000 -112.67038 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 -405.24103 244.96470 -650.20573 296.68313 DYNA PROP> 20.70751 -402.83702 251.32779 2.40401 511.40990 DYNA INTERN> 84.14709 96.56389 0.00000 35.76710 40.86355 DYNA EXTERN> -163.10118 -477.25689 0.00000 -267.18929 0.00000 DYNA PRESS> 0.00000 -340.93994 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 -404.80235 246.45364 -651.25599 298.48644 DYNA PROP> 20.43895 -402.67895 252.88631 2.12340 33.31468 DYNA INTERN> 82.87490 108.07390 0.00000 29.07273 38.99265 DYNA EXTERN> -160.64943 -485.95325 0.00000 -263.66750 0.00000 DYNA PRESS> 0.00000 -22.20979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.99165 245.50053 -650.49218 297.33210 AVER PROP> 20.67113 -402.80195 252.06694 2.18970 248.33404 AVER INTERN> 78.63900 108.34954 0.00000 35.39791 36.00976 AVER EXTERN> -164.61511 -475.54851 0.00000 -268.72478 0.00000 AVER PRESS> 0.00000 -165.55603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1792.00000 0.37062 7.97091 8.20945 9.65378 FLUC PROP> 0.59724 0.08570 7.75141 0.39461 272.21863 FLUC INTERN> 6.16274 7.32505 0.00000 4.23763 4.03589 FLUC EXTERN> 8.27975 7.88457 0.00000 2.75249 0.00000 FLUC PRESS> 0.00000 181.47909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.87491795E-06 -5.87491795E-06 E AT STEP 0 : -402.79901 -402.79901 CORR. COEFFICIENT : -1.97882532E-02 -1.97882532E-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> 896000 1792.00000 -404.80235 246.45364 -651.25599 298.48644 DYNA PROP> 20.43895 -400.60077 252.88631 4.20157 33.31468 DYNA INTERN> 82.87490 108.07390 0.00000 29.07273 38.99265 DYNA EXTERN> -160.64943 -485.95325 0.00000 -263.66750 0.00000 DYNA PRESS> 0.00000 -22.20979 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 -404.91581 239.01080 -643.92662 289.47222 DYNA PROP> 20.53142 -402.58865 245.33969 2.32716 235.38572 DYNA INTERN> 78.09800 109.83177 0.00000 40.91484 36.34406 DYNA EXTERN> -161.73286 -486.21566 0.00000 -261.16678 0.00000 DYNA PRESS> 0.00000 -156.92381 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 -404.42303 243.29922 -647.72225 294.66603 DYNA PROP> 21.78927 -402.51925 250.27578 1.90378 449.85355 DYNA INTERN> 86.39624 109.32893 0.00000 28.41625 40.00570 DYNA EXTERN> -177.46643 -469.63431 0.00000 -264.76863 0.00000 DYNA PRESS> 0.00000 -299.90237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.42303 243.29922 -647.72225 294.66603 DYNA PROP> 21.78927 -401.61003 250.27578 2.81300 449.85355 DYNA INTERN> 86.39624 109.32893 0.00000 28.41625 40.00570 DYNA EXTERN> -177.46643 -469.63431 0.00000 -264.76863 0.00000 DYNA PRESS> 0.00000 -299.90237 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 -405.08968 254.47478 -659.56446 308.20104 DYNA PROP> 20.99631 -402.67037 261.10016 2.41931 380.82334 DYNA INTERN> 73.53888 106.56812 0.00000 33.45670 32.70384 DYNA EXTERN> -165.03491 -473.90251 0.00000 -266.89457 0.00000 DYNA PRESS> 0.00000 -253.88223 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 -404.73287 225.69629 -630.42916 273.34666 DYNA PROP> 20.92188 -402.82978 232.69749 1.90309 365.38990 DYNA INTERN> 79.90446 121.28163 0.00000 31.14736 37.30153 DYNA EXTERN> -153.78704 -476.39055 0.00000 -269.88655 0.00000 DYNA PRESS> 0.00000 -243.59327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73287 225.69629 -630.42916 273.34666 DYNA PROP> 20.92188 -402.95891 232.69749 1.77397 365.38990 DYNA INTERN> 79.90446 121.28163 0.00000 31.14736 37.30153 DYNA EXTERN> -153.78704 -476.39055 0.00000 -269.88655 0.00000 DYNA PRESS> 0.00000 -243.59327 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 -405.04496 242.53794 -647.58290 293.74403 DYNA PROP> 21.19718 -402.81893 249.31349 2.22603 407.71163 DYNA INTERN> 86.25838 111.85233 0.00000 29.08670 28.81802 DYNA EXTERN> -161.42492 -471.54100 0.00000 -270.63240 0.00000 DYNA PRESS> 0.00000 -271.80775 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 -404.95151 242.41449 -647.36600 293.59451 DYNA PROP> 20.95093 -402.68243 249.19354 2.26908 -201.45935 DYNA INTERN> 77.07731 112.03656 0.00000 30.09978 33.21089 DYNA EXTERN> -164.82449 -469.79498 0.00000 -265.17107 0.00000 DYNA PRESS> 0.00000 134.30623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95151 242.41449 -647.36600 293.59451 DYNA PROP> 20.95093 -403.36540 249.19354 1.58611 -201.45935 DYNA INTERN> 77.07731 112.03656 0.00000 30.09978 33.21089 DYNA EXTERN> -164.82449 -469.79498 0.00000 -265.17107 0.00000 DYNA PRESS> 0.00000 134.30623 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 -405.21794 258.86287 -664.08081 313.51557 DYNA PROP> 20.14988 -402.66402 265.34483 2.55393 -93.21474 DYNA INTERN> 74.62142 105.67436 0.00000 36.38772 31.80383 DYNA EXTERN> -161.10331 -488.24943 0.00000 -263.21540 0.00000 DYNA PRESS> 0.00000 62.14316 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 -405.14036 240.24576 -645.38612 290.96791 DYNA PROP> 20.93454 -402.48638 246.80386 2.65397 220.83501 DYNA INTERN> 75.31216 112.37556 0.00000 41.35434 34.59115 DYNA EXTERN> -159.87921 -485.21730 0.00000 -263.92281 0.00000 DYNA PRESS> 0.00000 -147.22334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14036 240.24576 -645.38612 290.96791 DYNA PROP> 20.93454 -403.63621 246.80386 1.50415 220.83501 DYNA INTERN> 75.31216 112.37556 0.00000 41.35434 34.59115 DYNA EXTERN> -159.87921 -485.21730 0.00000 -263.92281 0.00000 DYNA PRESS> 0.00000 -147.22334 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 -405.14082 254.59430 -659.73512 308.34580 DYNA PROP> 20.40185 -402.57264 261.23123 2.56818 -24.10343 DYNA INTERN> 71.18982 104.65623 0.00000 52.01884 28.59917 DYNA EXTERN> -161.61857 -490.39522 0.00000 -264.18540 0.00000 DYNA PRESS> 0.00000 16.06895 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 -405.66621 263.64497 -669.31118 319.30730 DYNA PROP> 20.03241 -402.40683 269.92242 3.25938 44.84721 DYNA INTERN> 65.09373 102.32290 0.00000 38.82230 37.81252 DYNA EXTERN> -169.08982 -481.96415 0.00000 -262.30867 0.00000 DYNA PRESS> 0.00000 -29.89814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.88096 244.56852 -649.44947 296.20331 AVER PROP> 20.92546 -402.62836 251.32426 2.25259 248.73271 AVER INTERN> 80.25670 108.46935 0.00000 36.07078 34.64366 AVER EXTERN> -167.17524 -476.32990 0.00000 -265.38482 0.00000 AVER PRESS> 0.00000 -165.82181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1794.00000 0.34068 8.55208 8.73839 10.35765 FLUC PROP> 0.55882 0.12450 8.40991 0.34744 255.92470 FLUC INTERN> 6.13964 7.01963 0.00000 5.81433 4.20854 FLUC EXTERN> 7.14017 8.29255 0.00000 3.00822 0.00000 FLUC PRESS> 0.00000 170.61646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.61168477E-05 4.61168477E-05 E AT STEP 0 : -402.65144 -402.65144 CORR. COEFFICIENT : 0.10693385 0.10693385 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66621 263.64497 -669.31118 319.30730 DYNA PROP> 20.03241 -400.49017 269.92242 5.17604 44.84721 DYNA INTERN> 65.09373 102.32290 0.00000 38.82230 37.81252 DYNA EXTERN> -169.08982 -481.96415 0.00000 -262.30867 0.00000 DYNA PRESS> 0.00000 -29.89814 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 -405.58637 267.83019 -673.41656 324.37614 DYNA PROP> 19.89419 -402.29152 274.04910 3.29485 93.06812 DYNA INTERN> 72.24794 97.72617 0.00000 30.42739 28.45931 DYNA EXTERN> -168.07129 -472.71008 0.00000 -261.49601 0.00000 DYNA PRESS> 0.00000 -62.04541 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 -404.67078 242.13220 -646.80299 293.25263 DYNA PROP> 21.21969 -402.58175 249.09573 2.08903 839.14937 DYNA INTERN> 85.28958 116.36742 0.00000 41.43275 27.41331 DYNA EXTERN> -174.99327 -473.39213 0.00000 -268.92064 0.00000 DYNA PRESS> 0.00000 -559.43291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98391 OLD TEMPERATURE - 293.2526 NEW TEMPERATURE - 283.8928 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4270778 VELOCITY : -2.15292955E-14 1.82739730E-14 -5.40678693E-03 ANGULAR MOMENTUM : -2.8840193 -128.35598 2.51330554E-10 KINETIC ENERGY : 5.14092561E-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> 897200 1794.40000 -412.46499 234.33800 -646.80299 283.81286 DYNA PROP> 21.21969 -410.14061 241.30035 2.32438 838.30983 DYNA INTERN> 85.28958 116.36742 0.00000 41.43275 27.41331 DYNA EXTERN> -174.99327 -473.39213 0.00000 -268.92064 0.00000 DYNA PRESS> 0.00000 -558.87322 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 -412.77167 246.81506 -659.58673 298.92416 DYNA PROP> 20.75709 -410.34298 253.40320 2.42868 109.12416 DYNA INTERN> 65.50775 111.90351 0.00000 33.45610 29.23682 DYNA EXTERN> -174.66062 -458.05213 0.00000 -266.97816 0.00000 DYNA PRESS> 0.00000 -72.74944 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 -412.97706 244.50406 -657.48112 296.12525 DYNA PROP> 20.63953 -410.52884 251.05022 2.44822 169.03446 DYNA INTERN> 77.83658 98.86377 0.00000 37.20154 31.07370 DYNA EXTERN> -161.12454 -472.42054 0.00000 -268.91163 0.00000 DYNA PRESS> 0.00000 -112.68964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.97706 244.50406 -657.48112 296.12525 DYNA PROP> 20.63953 -411.06197 251.05022 1.91509 169.03446 DYNA INTERN> 77.83658 98.86377 0.00000 37.20154 31.07370 DYNA EXTERN> -161.12454 -472.42054 0.00000 -268.91163 0.00000 DYNA PRESS> 0.00000 -112.68964 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 -412.52266 241.89287 -654.41553 292.96276 DYNA PROP> 20.77775 -410.50122 248.76375 2.02144 302.56352 DYNA INTERN> 81.27904 112.80108 0.00000 36.85805 29.42883 DYNA EXTERN> -177.23191 -467.74237 0.00000 -269.80825 0.00000 DYNA PRESS> 0.00000 -201.70901 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 -413.09172 241.62234 -654.71407 292.63512 DYNA PROP> 20.12075 -410.50441 248.06958 2.58731 185.94856 DYNA INTERN> 73.22678 116.68262 0.00000 40.25122 25.42368 DYNA EXTERN> -167.73841 -471.11173 0.00000 -271.44822 0.00000 DYNA PRESS> 0.00000 -123.96570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.09172 241.62234 -654.71407 292.63512 DYNA PROP> 20.12075 -410.71724 248.06958 2.37449 185.94856 DYNA INTERN> 73.22678 116.68262 0.00000 40.25122 25.42368 DYNA EXTERN> -167.73841 -471.11173 0.00000 -271.44822 0.00000 DYNA PRESS> 0.00000 -123.96570 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 -413.09581 238.32346 -651.41927 288.63976 DYNA PROP> 20.00076 -410.68087 244.67995 2.41494 325.29513 DYNA INTERN> 68.27572 112.92397 0.00000 36.43715 37.33598 DYNA EXTERN> -174.77690 -457.95397 0.00000 -273.66121 0.00000 DYNA PRESS> 0.00000 -216.86342 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 -412.72357 231.50686 -644.23043 280.38400 DYNA PROP> 21.18099 -410.59005 238.24155 2.13352 72.75689 DYNA INTERN> 75.72011 118.94532 0.00000 36.74857 38.78645 DYNA EXTERN> -167.90619 -476.76615 0.00000 -269.75855 0.00000 DYNA PRESS> 0.00000 -48.50459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03739 OLD TEMPERATURE - 280.3840 NEW TEMPERATURE - 301.7459 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4582000 VELOCITY : 1.90228411E-15 -2.60582367E-15 -4.16817832E-03 ANGULAR MOMENTUM : 0.22765702 72.924023 4.35124564E-11 KINETIC ENERGY : 3.05531076E-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> 897800 1795.60000 -395.12073 249.10970 -644.23043 301.70326 DYNA PROP> 21.18099 -392.87279 255.84856 2.24793 74.77960 DYNA INTERN> 75.72011 118.94532 0.00000 36.74857 38.78645 DYNA EXTERN> -167.90619 -476.76615 0.00000 -269.75855 0.00000 DYNA PRESS> 0.00000 -49.85307 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 -394.68465 247.44407 -642.12871 299.68596 DYNA PROP> 21.38761 -392.53698 254.40970 2.14767 59.13966 DYNA INTERN> 80.79714 114.24041 0.00000 37.60867 35.04710 DYNA EXTERN> -161.71280 -481.67350 0.00000 -266.43573 0.00000 DYNA PRESS> 0.00000 -39.42644 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 -395.04327 260.52364 -655.56691 315.52697 DYNA PROP> 20.44528 -392.30559 266.97249 2.73768 76.65874 DYNA INTERN> 77.51270 104.47441 0.00000 39.26449 39.76343 DYNA EXTERN> -165.26866 -489.40839 0.00000 -261.90490 0.00000 DYNA PRESS> 0.00000 -51.10582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.58513 244.34556 -651.93069 295.93328 AVER PROP> 20.92346 -405.31793 251.15127 2.26720 253.50044 AVER INTERN> 78.25809 108.31619 0.00000 36.81157 33.72367 AVER EXTERN> -167.71442 -473.11384 0.00000 -268.21195 0.00000 AVER PRESS> 0.00000 -169.00029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1796.00000 7.09532 9.47002 8.91330 11.46939 FLUC PROP> 0.67772 7.11111 9.35114 0.40566 260.07555 FLUC INTERN> 6.68719 6.97879 0.00000 5.11576 4.03404 FLUC EXTERN> 6.87576 7.85679 0.00000 3.42743 0.00000 FLUC PRESS> 0.00000 173.38370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.47422765E-03 9.47422765E-03 E AT STEP 0 : -410.05978 -410.05978 CORR. COEFFICIENT : 0.38460556 0.38460556 VELOCITIES HAVE BEEN SCALED - 0.99067 OLD TEMPERATURE - 315.5270 NEW TEMPERATURE - 309.6649 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4503588 VELOCITY : -5.91930625E-15 -5.76392337E-16 2.29105640E-03 ANGULAR MOMENTUM : 55.474801 35.124367 -8.27479239E-11 KINETIC ENERGY : 9.23069433E-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> 898000 1796.00000 -399.89925 255.66766 -655.56691 309.64578 DYNA PROP> 20.44528 -397.75053 262.11571 2.14871 76.18505 DYNA INTERN> 77.51270 104.47441 0.00000 39.26449 39.76343 DYNA EXTERN> -165.26866 -489.40839 0.00000 -261.90490 0.00000 DYNA PRESS> 0.00000 -50.79004 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 -399.89008 250.80579 -650.69586 303.75743 DYNA PROP> 20.67477 -397.24535 257.30892 2.64472 39.91504 DYNA INTERN> 73.48452 104.20910 0.00000 35.99148 33.64945 DYNA EXTERN> -168.89260 -462.72047 0.00000 -266.41735 0.00000 DYNA PRESS> 0.00000 -26.61002 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 -399.01490 235.43118 -634.44608 285.13685 DYNA PROP> 22.19557 -397.43235 242.88563 1.58255 707.84817 DYNA INTERN> 88.67834 116.33861 0.00000 38.73458 30.95565 DYNA EXTERN> -167.75894 -473.84202 0.00000 -267.55230 0.00000 DYNA PRESS> 0.00000 -471.89878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.01490 235.43118 -634.44608 285.13685 DYNA PROP> 22.19557 -395.31180 242.88563 3.70310 707.84817 DYNA INTERN> 88.67834 116.33861 0.00000 38.73458 30.95565 DYNA EXTERN> -167.75894 -473.84202 0.00000 -267.55230 0.00000 DYNA PRESS> 0.00000 -471.89878 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 -399.28557 233.73920 -633.02476 283.08764 DYNA PROP> 21.42161 -397.47709 241.08326 1.80848 734.04831 DYNA INTERN> 87.85285 111.17501 0.00000 39.13761 32.57026 DYNA EXTERN> -159.69915 -475.62425 0.00000 -268.43709 0.00000 DYNA PRESS> 0.00000 -489.36554 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 -399.58018 242.73944 -642.31963 293.98807 DYNA PROP> 21.32652 -397.52976 249.87067 2.05042 883.39821 DYNA INTERN> 84.64020 109.39092 0.00000 30.21322 37.51790 DYNA EXTERN> -169.49733 -460.72011 0.00000 -273.86443 0.00000 DYNA PRESS> 0.00000 -588.93214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.58018 242.73944 -642.31963 293.98807 DYNA PROP> 21.32652 -394.61575 249.87067 4.96444 883.39821 DYNA INTERN> 84.64020 109.39092 0.00000 30.21322 37.51790 DYNA EXTERN> -169.49733 -460.72011 0.00000 -273.86443 0.00000 DYNA PRESS> 0.00000 -588.93214 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 -400.18244 241.20001 -641.38244 292.12362 DYNA PROP> 20.64680 -397.60233 247.99341 2.58010 25.90375 DYNA INTERN> 77.23878 111.41837 0.00000 42.04868 32.62730 DYNA EXTERN> -158.15349 -477.35804 0.00000 -269.20406 0.00000 DYNA PRESS> 0.00000 -17.26917 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 -399.84214 250.15812 -650.00026 302.97302 DYNA PROP> 21.20842 -397.57758 257.22512 2.26456 -117.70742 DYNA INTERN> 74.04565 103.98803 0.00000 44.29593 33.23905 DYNA EXTERN> -166.15650 -470.83286 0.00000 -268.57956 0.00000 DYNA PRESS> 0.00000 78.47161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.84214 250.15812 -650.00026 302.97302 DYNA PROP> 21.20842 -398.76153 257.22512 1.08062 -117.70742 DYNA INTERN> 74.04565 103.98803 0.00000 44.29593 33.23905 DYNA EXTERN> -166.15650 -470.83286 0.00000 -268.57956 0.00000 DYNA PRESS> 0.00000 78.47161 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 -400.16208 256.95262 -657.11470 311.20202 DYNA PROP> 20.24787 -397.52467 263.69703 2.63742 255.10799 DYNA INTERN> 73.20270 111.67634 0.00000 38.47942 26.51867 DYNA EXTERN> -169.58461 -462.76159 0.00000 -274.64562 0.00000 DYNA PRESS> 0.00000 -170.07199 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 -399.67123 232.67266 -632.34389 281.79593 DYNA PROP> 21.51062 -397.47345 239.73708 2.19778 463.70135 DYNA INTERN> 86.62639 99.61663 0.00000 49.75942 40.27308 DYNA EXTERN> -161.65958 -474.14659 0.00000 -272.81323 0.00000 DYNA PRESS> 0.00000 -309.13423 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> 898800 1797.60000 -399.67123 232.67266 -632.34389 281.79593 DYNA PROP> 21.51062 -397.86831 239.73708 1.80292 463.70135 DYNA INTERN> 86.62639 99.61663 0.00000 49.75942 40.27308 DYNA EXTERN> -161.65958 -474.14659 0.00000 -272.81323 0.00000 DYNA PRESS> 0.00000 -309.13423 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 -400.39613 256.25919 -656.65531 310.36219 DYNA PROP> 20.11281 -397.48715 262.60578 2.90898 61.41636 DYNA INTERN> 84.14703 102.47795 0.00000 35.24444 33.53483 DYNA EXTERN> -172.87177 -469.09461 0.00000 -270.09319 0.00000 DYNA PRESS> 0.00000 -40.94424 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 -399.26733 225.46929 -624.73663 273.07174 DYNA PROP> 21.20035 -397.32012 232.71792 1.94722 446.80489 DYNA INTERN> 76.76022 121.91323 0.00000 36.76450 40.74318 DYNA EXTERN> -172.69580 -461.81960 0.00000 -266.40236 0.00000 DYNA PRESS> 0.00000 -297.86993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.77444 244.58517 -644.35960 296.22348 AVER PROP> 21.15668 -397.46756 251.50545 2.30688 269.11601 AVER INTERN> 80.35421 108.42454 0.00000 37.71893 35.25744 AVER EXTERN> -168.11136 -468.46071 0.00000 -269.54267 0.00000 AVER PRESS> 0.00000 -179.41067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1798.00000 0.40862 8.72803 8.98048 10.57075 FLUC PROP> 0.66407 0.13822 8.51154 0.41518 246.26322 FLUC INTERN> 6.04822 6.82601 0.00000 3.92246 4.17465 FLUC EXTERN> 6.01898 7.98348 0.00000 3.49358 0.00000 FLUC PRESS> 0.00000 164.17548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93427942E-04 -1.93427942E-04 E AT STEP 0 : -397.37075 -397.37075 CORR. COEFFICIENT : -0.40396333 -0.40396333 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.26733 225.46929 -624.73663 273.07174 DYNA PROP> 21.20035 -395.08356 232.71792 4.18377 446.80489 DYNA INTERN> 76.76022 121.91323 0.00000 36.76450 40.74318 DYNA EXTERN> -172.69580 -461.81960 0.00000 -266.40236 0.00000 DYNA PRESS> 0.00000 -297.86993 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 -399.46727 241.26282 -640.73009 292.19970 DYNA PROP> 21.02415 -397.29458 248.29314 2.17268 108.55882 DYNA INTERN> 75.94035 104.12415 0.00000 36.44959 43.69101 DYNA EXTERN> -163.01294 -477.82114 0.00000 -260.10112 0.00000 DYNA PRESS> 0.00000 -72.37255 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 -399.90021 248.43209 -648.33230 300.88258 DYNA PROP> 20.84572 -397.33118 255.12731 2.56903 530.28140 DYNA INTERN> 84.41960 109.70492 0.00000 35.69273 36.56741 DYNA EXTERN> -173.17318 -477.72233 0.00000 -263.82145 0.00000 DYNA PRESS> 0.00000 -353.52093 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.90021 248.43209 -648.33230 300.88258 DYNA PROP> 20.84572 -398.02872 255.12731 1.87150 530.28140 DYNA INTERN> 84.41960 109.70492 0.00000 35.69273 36.56741 DYNA EXTERN> -173.17318 -477.72233 0.00000 -263.82145 0.00000 DYNA PRESS> 0.00000 -353.52093 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 -399.23730 231.88010 -631.11741 280.83604 DYNA PROP> 21.97778 -397.52013 239.41922 1.71717 352.79085 DYNA INTERN> 83.96099 110.12493 0.00000 49.79942 41.70408 DYNA EXTERN> -191.60439 -455.78766 0.00000 -269.31478 0.00000 DYNA PRESS> 0.00000 -235.19390 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 -400.26263 250.69516 -650.95779 303.62345 DYNA PROP> 20.37469 -397.36154 257.29550 2.90109 -8.68327 DYNA INTERN> 77.82153 116.86706 0.00000 35.66715 39.04865 DYNA EXTERN> -174.45876 -482.84468 0.00000 -263.05874 0.00000 DYNA PRESS> 0.00000 5.78885 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.26263 250.69516 -650.95779 303.62345 DYNA PROP> 20.37469 -398.65931 257.29550 1.60332 -8.68327 DYNA INTERN> 77.82153 116.86706 0.00000 35.66715 39.04865 DYNA EXTERN> -174.45876 -482.84468 0.00000 -263.05874 0.00000 DYNA PRESS> 0.00000 5.78885 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 -399.59152 240.77074 -640.36227 291.60373 DYNA PROP> 21.49416 -397.62358 248.13075 1.96794 343.17317 DYNA INTERN> 86.38126 103.12505 0.00000 31.11548 35.23234 DYNA EXTERN> -154.67768 -472.66447 0.00000 -268.87424 0.00000 DYNA PRESS> 0.00000 -228.78211 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 -400.14845 259.56648 -659.71492 314.36773 DYNA PROP> 20.95591 -397.51714 266.29941 2.63130 -100.82261 DYNA INTERN> 81.43737 96.92114 0.00000 33.92311 33.11315 DYNA EXTERN> -173.56717 -463.45977 0.00000 -268.08275 0.00000 DYNA PRESS> 0.00000 67.21507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98497 OLD TEMPERATURE - 314.3677 NEW TEMPERATURE - 304.9905 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5753028 VELOCITY : -2.20279096E-15 -1.01338990E-15 -2.79713812E-03 ANGULAR MOMENTUM : 112.37691 223.91699 1.00592070E-10 KINETIC ENERGY : 1.37591192E-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> 899600 1799.20000 -407.96954 251.74539 -659.71492 304.89541 DYNA PROP> 20.95591 -405.72563 258.47666 2.24391 -101.71276 DYNA INTERN> 81.43737 96.92114 0.00000 33.92311 33.11315 DYNA EXTERN> -173.56717 -463.45977 0.00000 -268.08275 0.00000 DYNA PRESS> 0.00000 67.80851 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 -407.95064 255.56473 -663.51537 309.52111 DYNA PROP> 20.92712 -405.40071 262.40351 2.54994 700.42906 DYNA INTERN> 80.22817 98.76712 0.00000 38.34781 34.18079 DYNA EXTERN> -181.05258 -464.98320 0.00000 -269.00349 0.00000 DYNA PRESS> 0.00000 -466.95271 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 -408.04923 246.65972 -654.70895 298.73603 DYNA PROP> 21.14020 -405.42221 253.33731 2.62702 144.27887 DYNA INTERN> 86.27715 108.01260 0.00000 34.49953 31.17263 DYNA EXTERN> -183.14612 -465.83646 0.00000 -265.68829 0.00000 DYNA PRESS> 0.00000 -96.18591 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> 899800 1799.60000 -408.04923 246.65972 -654.70895 298.73603 DYNA PROP> 21.14020 -404.84247 253.33731 3.20676 144.27887 DYNA INTERN> 86.27715 108.01260 0.00000 34.49953 31.17263 DYNA EXTERN> -183.14612 -465.83646 0.00000 -265.68829 0.00000 DYNA PRESS> 0.00000 -96.18591 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 -407.69190 229.26480 -636.95670 277.66858 DYNA PROP> 21.91794 -405.58185 236.55803 2.11005 -21.60296 DYNA INTERN> 86.02293 107.18513 0.00000 43.25746 35.56970 DYNA EXTERN> -177.14820 -463.63060 0.00000 -268.21311 0.00000 DYNA PRESS> 0.00000 14.40197 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 -407.97785 250.78434 -658.76219 303.73146 DYNA PROP> 20.98358 -405.41981 257.66157 2.55804 357.35569 DYNA INTERN> 82.82847 110.45780 0.00000 33.43148 29.20450 DYNA EXTERN> -179.46960 -469.39859 0.00000 -265.81625 0.00000 DYNA PRESS> 0.00000 -238.23713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.96901 246.13086 -649.09987 298.09551 AVER PROP> 21.18335 -400.64175 253.11153 2.32726 242.18665 AVER INTERN> 80.57500 106.91711 0.00000 38.18109 36.27041 AVER EXTERN> -172.33656 -472.58336 0.00000 -266.12354 0.00000 AVER PRESS> 0.00000 -161.45777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1800.00000 3.97605 8.42048 8.46083 10.19827 FLUC PROP> 0.57315 3.95174 8.21955 0.37226 269.79570 FLUC INTERN> 6.28977 6.70695 0.00000 4.51245 4.35963 FLUC EXTERN> 6.75041 7.00685 0.00000 2.78286 0.00000 FLUC PRESS> 0.00000 179.86380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.17284110E-02 -1.17284110E-02 E AT STEP 0 : -394.77168 -394.77168 CORR. COEFFICIENT : -0.85676226 -0.85676226 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.97785 250.78434 -658.76219 303.73146 DYNA PROP> 20.98358 -404.08274 257.66157 3.89511 357.35569 DYNA INTERN> 82.82847 110.45780 0.00000 33.43148 29.20450 DYNA EXTERN> -179.46960 -469.39859 0.00000 -265.81625 0.00000 DYNA PRESS> 0.00000 -238.23713 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 -407.61893 243.39515 -651.01408 294.78222 DYNA PROP> 21.25355 -405.56901 250.79746 2.04992 117.57320 DYNA INTERN> 79.80139 109.65513 0.00000 40.20215 39.86839 DYNA EXTERN> -164.12102 -491.62568 0.00000 -264.79444 0.00000 DYNA PRESS> 0.00000 -78.38213 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 -407.86111 242.29946 -650.16057 293.45520 DYNA PROP> 21.73925 -405.55057 249.35169 2.31054 472.39841 DYNA INTERN> 91.24359 105.23278 0.00000 38.52641 34.51013 DYNA EXTERN> -173.96977 -477.79549 0.00000 -267.90821 0.00000 DYNA PRESS> 0.00000 -314.93227 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> 900200 1800.40000 -407.86111 242.29946 -650.16057 293.45520 DYNA PROP> 21.73925 -407.07189 249.35169 0.78923 472.39841 DYNA INTERN> 91.24359 105.23278 0.00000 38.52641 34.51013 DYNA EXTERN> -173.96977 -477.79549 0.00000 -267.90821 0.00000 DYNA PRESS> 0.00000 -314.93227 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 -407.60415 238.12076 -645.72490 288.39426 DYNA PROP> 22.17396 -405.64405 245.59461 1.96010 330.84200 DYNA INTERN> 94.51191 99.22677 0.00000 35.53472 36.31935 DYNA EXTERN> -162.17883 -484.48926 0.00000 -264.64955 0.00000 DYNA PRESS> 0.00000 -220.56134 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 -407.71333 252.54081 -660.25414 305.85876 DYNA PROP> 21.60158 -405.44259 259.69756 2.27074 248.54502 DYNA INTERN> 86.01560 104.46927 0.00000 32.10515 33.80089 DYNA EXTERN> -169.85823 -482.04326 0.00000 -264.74355 0.00000 DYNA PRESS> 0.00000 -165.69668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.71333 252.54081 -660.25414 305.85876 DYNA PROP> 21.60158 -407.46129 259.69756 0.25204 248.54502 DYNA INTERN> 86.01560 104.46927 0.00000 32.10515 33.80089 DYNA EXTERN> -169.85823 -482.04326 0.00000 -264.74355 0.00000 DYNA PRESS> 0.00000 -165.69668 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 -407.91098 244.15673 -652.06770 295.70458 DYNA PROP> 21.16345 -405.36375 250.95237 2.54723 77.87718 DYNA INTERN> 77.04327 116.12820 0.00000 30.87209 39.37100 DYNA EXTERN> -174.30871 -473.61980 0.00000 -267.55375 0.00000 DYNA PRESS> 0.00000 -51.91812 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 -407.97611 235.63174 -643.60786 285.37975 DYNA PROP> 20.90526 -405.39836 242.10938 2.57775 132.65402 DYNA INTERN> 75.56059 117.88521 0.00000 38.80642 38.00542 DYNA EXTERN> -169.46710 -477.47012 0.00000 -266.92828 0.00000 DYNA PRESS> 0.00000 -88.43601 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.97611 235.63174 -643.60786 285.37975 DYNA PROP> 20.90526 -406.22605 242.10938 1.75006 132.65402 DYNA INTERN> 75.56059 117.88521 0.00000 38.80642 38.00542 DYNA EXTERN> -169.46710 -477.47012 0.00000 -266.92828 0.00000 DYNA PRESS> 0.00000 -88.43601 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 -407.45157 235.44973 -642.90130 285.15931 DYNA PROP> 21.78377 -405.39764 242.41956 2.05394 844.36742 DYNA INTERN> 93.21690 96.79858 0.00000 32.19513 33.09663 DYNA EXTERN> -162.48981 -466.63039 0.00000 -269.08835 0.00000 DYNA PRESS> 0.00000 -562.91162 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 -408.06152 240.33349 -648.39501 291.07416 DYNA PROP> 20.89562 -405.54903 246.89157 2.51249 539.72808 DYNA INTERN> 80.33880 115.75686 0.00000 39.37205 36.29850 DYNA EXTERN> -176.27634 -470.80155 0.00000 -273.08332 0.00000 DYNA PRESS> 0.00000 -359.81872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03481 OLD TEMPERATURE - 291.0742 NEW TEMPERATURE - 311.6917 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5413744 VELOCITY : -7.53558801E-15 -5.79249046E-16 6.81053640E-03 ANGULAR MOMENTUM : -105.50569 -295.23148 1.22948127E-10 KINETIC ENERGY : 8.15690579E-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> 900800 1801.60000 -391.21045 257.18456 -648.39501 311.48293 DYNA PROP> 20.89562 -389.02166 263.74571 2.18879 541.58186 DYNA INTERN> 80.33880 115.75686 0.00000 39.37205 36.29850 DYNA EXTERN> -176.27634 -470.80155 0.00000 -273.08332 0.00000 DYNA PRESS> 0.00000 -361.05457 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 -390.43465 253.13825 -643.57289 306.58234 DYNA PROP> 21.02789 -388.26458 260.20124 2.17007 619.21716 DYNA INTERN> 77.39554 103.07583 0.00000 35.30129 43.31854 DYNA EXTERN> -166.04235 -467.98599 0.00000 -268.63574 0.00000 DYNA PRESS> 0.00000 -412.81144 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 -390.82476 267.64069 -658.46545 324.14663 DYNA PROP> 20.95713 -388.28976 274.18587 2.53500 11.61489 DYNA INTERN> 80.08423 96.40761 0.00000 38.00860 41.84629 DYNA EXTERN> -174.24146 -465.92761 0.00000 -274.64310 0.00000 DYNA PRESS> 0.00000 -7.74326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.35113 246.14701 -650.49813 298.11506 AVER PROP> 21.24318 -402.02772 253.11868 2.32340 261.45681 AVER INTERN> 81.74382 109.25242 0.00000 35.11867 34.99601 AVER EXTERN> -169.78179 -473.82588 0.00000 -268.00139 0.00000 AVER PRESS> 0.00000 -174.30454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1802.00000 6.87798 8.56326 9.57455 10.37119 FLUC PROP> 0.57787 6.86596 8.41826 0.35986 287.86558 FLUC INTERN> 6.20269 6.47489 0.00000 3.67644 4.21470 FLUC EXTERN> 5.38709 6.91631 0.00000 2.78854 0.00000 FLUC PRESS> 0.00000 191.91039 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.65499725E-02 1.65499725E-02 E AT STEP 0 : -410.31099 -410.31099 CORR. COEFFICIENT : 0.69583274 0.69583274 VELOCITIES HAVE BEEN SCALED - 0.98722 OLD TEMPERATURE - 324.1466 NEW TEMPERATURE - 315.9119 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5398479 VELOCITY : -9.83945281E-15 -5.90641160E-15 -1.95589384E-05 ANGULAR MOMENTUM : 30.509581 32.308768 1.44156729E-11 KINETIC ENERGY : 6.72749474E-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> 901000 1802.00000 -397.62647 260.83898 -658.46545 315.90890 DYNA PROP> 20.95713 -395.44735 267.38244 2.17912 10.83593 DYNA INTERN> 80.08423 96.40761 0.00000 38.00860 41.84629 DYNA EXTERN> -174.24146 -465.92761 0.00000 -274.64310 0.00000 DYNA PRESS> 0.00000 -7.22395 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 -396.51338 237.71231 -634.22569 287.89958 DYNA PROP> 22.71384 -395.23465 245.41287 1.27873 107.25632 DYNA INTERN> 93.71967 111.64143 0.00000 30.83861 37.50446 DYNA EXTERN> -156.67131 -484.15586 0.00000 -267.10269 0.00000 DYNA PRESS> 0.00000 -71.50421 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 -396.94958 224.09921 -621.04879 271.41240 DYNA PROP> 21.83664 -395.24916 231.51838 1.70042 380.13471 DYNA INTERN> 82.02375 108.80039 0.00000 39.59105 44.68918 DYNA EXTERN> -165.32017 -461.05682 0.00000 -269.77616 0.00000 DYNA PRESS> 0.00000 -253.42314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99222 OLD TEMPERATURE - 271.4124 NEW TEMPERATURE - 267.2075 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5472438 VELOCITY : 7.52845413E-15 -1.06665727E-15 -1.88108549E-03 ANGULAR MOMENTUM : 11.460976 39.251383 8.02036209E-11 KINETIC ENERGY : 6.22271447E-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> 901200 1802.40000 -400.42920 220.61959 -621.04879 267.19814 DYNA PROP> 21.83664 -397.95580 228.03811 2.47340 379.74030 DYNA INTERN> 82.02375 108.80039 0.00000 39.59105 44.68918 DYNA EXTERN> -165.32017 -461.05682 0.00000 -269.77616 0.00000 DYNA PRESS> 0.00000 -253.16020 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 -401.12926 248.86317 -649.99243 301.40468 DYNA PROP> 21.04684 -398.63436 255.63223 2.49490 263.79623 DYNA INTERN> 75.43134 113.07777 0.00000 32.73631 39.11740 DYNA EXTERN> -162.61041 -478.69163 0.00000 -269.05320 0.00000 DYNA PRESS> 0.00000 -175.86415 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 -400.61762 259.06181 -659.67943 313.75652 DYNA PROP> 22.00744 -398.44806 266.21719 2.16956 204.39473 DYNA INTERN> 83.61470 107.00558 0.00000 38.45960 31.86073 DYNA EXTERN> -169.38425 -485.85631 0.00000 -265.37947 0.00000 DYNA PRESS> 0.00000 -136.26315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.61762 259.06181 -659.67943 313.75652 DYNA PROP> 22.00744 -397.96727 266.21719 2.65035 204.39473 DYNA INTERN> 83.61470 107.00558 0.00000 38.45960 31.86073 DYNA EXTERN> -169.38425 -485.85631 0.00000 -265.37947 0.00000 DYNA PRESS> 0.00000 -136.26315 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 -399.81732 246.91946 -646.73678 299.05060 DYNA PROP> 22.67195 -398.41446 254.62224 1.40286 293.16297 DYNA INTERN> 95.36566 99.76662 0.00000 27.53687 35.06512 DYNA EXTERN> -167.04514 -477.24242 0.00000 -260.18349 0.00000 DYNA PRESS> 0.00000 -195.44198 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 -400.47809 258.26345 -658.74155 312.78961 DYNA PROP> 20.81055 -398.29975 264.94993 2.17834 99.19197 DYNA INTERN> 83.59971 104.42487 0.00000 33.64156 35.09139 DYNA EXTERN> -183.10584 -468.55720 0.00000 -263.83603 0.00000 DYNA PRESS> 0.00000 -66.12798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98243 OLD TEMPERATURE - 312.7896 NEW TEMPERATURE - 301.8929 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5539019 VELOCITY : 1.72359617E-14 -2.13224129E-15 -1.15302093E-03 ANGULAR MOMENTUM : 25.502750 59.038187 -4.81513597E-11 KINETIC ENERGY : 2.33796063E-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> 901600 1803.20000 -409.48179 249.25976 -658.74155 301.88500 DYNA PROP> 20.81055 -407.25253 255.94489 2.22926 98.43028 DYNA INTERN> 83.59971 104.42487 0.00000 33.64156 35.09139 DYNA EXTERN> -183.10584 -468.55720 0.00000 -263.83603 0.00000 DYNA PRESS> 0.00000 -65.62018 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 -410.13334 245.59585 -655.72919 297.44755 DYNA PROP> 20.63222 -407.81715 252.22211 2.31618 480.76156 DYNA INTERN> 79.23885 108.34393 0.00000 39.41548 29.25323 DYNA EXTERN> -171.91702 -468.94231 0.00000 -271.12135 0.00000 DYNA PRESS> 0.00000 -320.50771 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 -409.80639 236.33132 -646.13770 286.22702 DYNA PROP> 20.64576 -407.64335 243.01530 2.16304 257.06508 DYNA INTERN> 70.22455 117.77263 0.00000 37.26569 42.50911 DYNA EXTERN> -169.63730 -475.23749 0.00000 -269.03490 0.00000 DYNA PRESS> 0.00000 -171.37672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.80639 236.33132 -646.13770 286.22702 DYNA PROP> 20.64576 -407.07021 243.01530 2.73617 257.06508 DYNA INTERN> 70.22455 117.77263 0.00000 37.26569 42.50911 DYNA EXTERN> -169.63730 -475.23749 0.00000 -269.03490 0.00000 DYNA PRESS> 0.00000 -171.37672 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 -409.98554 237.17881 -647.16436 287.25345 DYNA PROP> 20.72207 -407.71156 243.91774 2.27398 11.36017 DYNA INTERN> 77.62759 108.01378 0.00000 39.49064 37.24646 DYNA EXTERN> -162.07568 -481.74594 0.00000 -265.72121 0.00000 DYNA PRESS> 0.00000 -7.57345 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 -410.89013 254.88254 -665.77266 308.69489 DYNA PROP> 18.92733 -407.63280 260.73094 3.25732 81.79867 DYNA INTERN> 67.71763 100.60371 0.00000 42.83562 33.97974 DYNA EXTERN> -169.53812 -471.16825 0.00000 -270.20300 0.00000 DYNA PRESS> 0.00000 -54.53244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.78427 247.30473 -651.08900 299.51721 AVER PROP> 20.93019 -401.52425 254.08066 2.26003 243.90702 AVER INTERN> 80.69194 106.90743 0.00000 36.41656 36.28836 AVER EXTERN> -168.55286 -475.22563 0.00000 -267.61480 0.00000 AVER PRESS> 0.00000 -162.60468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1804.00000 5.17387 9.45990 9.30578 11.45713 FLUC PROP> 0.69435 5.19076 9.28345 0.39572 252.67824 FLUC INTERN> 6.55894 6.84978 0.00000 4.34332 4.18182 FLUC EXTERN> 6.89675 6.90138 0.00000 3.22169 0.00000 FLUC PRESS> 0.00000 168.45216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63638716E-02 -1.63638716E-02 E AT STEP 0 : -393.33413 -393.33413 CORR. COEFFICIENT : -0.91004758 -0.91004758 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.89013 254.88254 -665.77266 308.69489 DYNA PROP> 18.92733 -406.23772 260.73094 4.65241 81.79867 DYNA INTERN> 67.71763 100.60371 0.00000 42.83562 33.97974 DYNA EXTERN> -169.53812 -471.16825 0.00000 -270.20300 0.00000 DYNA PRESS> 0.00000 -54.53244 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 -410.06394 237.34284 -647.40678 287.45211 DYNA PROP> 21.13153 -407.96809 244.25041 2.09585 1018.61468 DYNA INTERN> 88.37812 99.59821 0.00000 38.26431 41.20635 DYNA EXTERN> -167.50967 -474.29220 0.00000 -273.05190 0.00000 DYNA PRESS> 0.00000 -679.07645 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 -409.61376 237.15907 -646.77283 287.22954 DYNA PROP> 21.01029 -407.85810 244.38484 1.75566 272.91643 DYNA INTERN> 79.91271 109.20108 0.00000 40.40531 31.52601 DYNA EXTERN> -165.08237 -474.41463 0.00000 -268.32094 0.00000 DYNA PRESS> 0.00000 -181.94429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.61376 237.15907 -646.77283 287.22954 DYNA PROP> 21.01029 -408.65461 244.38484 0.95915 272.91643 DYNA INTERN> 79.91271 109.20108 0.00000 40.40531 31.52601 DYNA EXTERN> -165.08237 -474.41463 0.00000 -268.32094 0.00000 DYNA PRESS> 0.00000 -181.94429 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 -409.96031 227.45887 -637.41917 275.48137 DYNA PROP> 21.12988 -407.86105 234.60881 2.09926 279.23647 DYNA INTERN> 81.39677 110.40612 0.00000 37.75379 31.81581 DYNA EXTERN> -168.10050 -458.37264 0.00000 -272.31853 0.00000 DYNA PRESS> 0.00000 -186.15765 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 -410.37474 234.09146 -644.46620 283.51427 DYNA PROP> 20.22981 -407.85825 240.82991 2.51649 264.79530 DYNA INTERN> 72.48096 114.13458 0.00000 33.38323 38.93431 DYNA EXTERN> -169.75697 -466.64864 0.00000 -266.99367 0.00000 DYNA PRESS> 0.00000 -176.53020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.37474 234.09146 -644.46620 283.51427 DYNA PROP> 20.22981 -409.97074 240.82991 0.40400 264.79530 DYNA INTERN> 72.48096 114.13458 0.00000 33.38323 38.93431 DYNA EXTERN> -169.75697 -466.64864 0.00000 -266.99367 0.00000 DYNA PRESS> 0.00000 -176.53020 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 -410.52571 243.65935 -654.18506 295.10220 DYNA PROP> 20.48716 -407.88548 250.39407 2.64023 240.56124 DYNA INTERN> 73.14053 102.21227 0.00000 38.62974 27.67053 DYNA EXTERN> -156.98926 -463.81280 0.00000 -275.03606 0.00000 DYNA PRESS> 0.00000 -160.37416 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 -410.06660 234.55403 -644.62063 284.07451 DYNA PROP> 21.47130 -407.96867 241.75766 2.09793 238.71988 DYNA INTERN> 82.80914 110.38772 0.00000 37.78898 32.61137 DYNA EXTERN> -166.94552 -465.45058 0.00000 -275.82172 0.00000 DYNA PRESS> 0.00000 -159.14658 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04343 OLD TEMPERATURE - 284.0745 NEW TEMPERATURE - 309.2831 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6765356 VELOCITY : 2.65339498E-14 4.81404395E-15 -5.45365532E-03 ANGULAR MOMENTUM : 5.6589403 103.20136 -1.85615063E-10 KINETIC ENERGY : 5.23043949E-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> 902600 1805.20000 -389.31393 255.30670 -644.62063 309.20860 DYNA PROP> 21.47130 -386.91013 262.51472 2.40381 241.15098 DYNA INTERN> 82.80914 110.38772 0.00000 37.78898 32.61137 DYNA EXTERN> -166.94552 -465.45058 0.00000 -275.82172 0.00000 DYNA PRESS> 0.00000 -160.76732 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 -388.46706 231.13937 -619.60642 279.93892 DYNA PROP> 21.99519 -386.69335 238.73221 1.77371 118.39955 DYNA INTERN> 98.57184 116.39106 0.00000 33.26080 41.93436 DYNA EXTERN> -175.82048 -459.83097 0.00000 -274.11302 0.00000 DYNA PRESS> 0.00000 -78.93303 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 -389.06436 258.91507 -647.97942 313.57879 DYNA PROP> 20.75874 -386.49950 265.84564 2.56486 368.75516 DYNA INTERN> 76.09090 114.24538 0.00000 34.90174 31.93214 DYNA EXTERN> -175.81191 -458.27695 0.00000 -271.06074 0.00000 DYNA PRESS> 0.00000 -245.83677 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98121 OLD TEMPERATURE - 313.5788 NEW TEMPERATURE - 301.9033 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6702049 VELOCITY : -5.02302563E-15 2.98991688E-15 2.09376323E-03 ANGULAR MOMENTUM : -75.389225 -27.544569 -1.11595277E-10 KINETIC ENERGY : 7.70935323E-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> 902800 1805.60000 -398.72224 249.25718 -647.97942 301.88187 DYNA PROP> 20.75874 -396.41270 256.18413 2.30954 367.35820 DYNA INTERN> 76.09090 114.24538 0.00000 34.90174 31.93214 DYNA EXTERN> -175.81191 -458.27695 0.00000 -271.06074 0.00000 DYNA PRESS> 0.00000 -244.90547 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 -398.22273 252.52453 -650.74726 305.83905 DYNA PROP> 22.17212 -396.34167 260.11736 1.88106 519.67528 DYNA INTERN> 86.31678 108.72679 0.00000 32.39261 35.99173 DYNA EXTERN> -173.96498 -470.60410 0.00000 -269.60608 0.00000 DYNA PRESS> 0.00000 -346.45019 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 -398.37345 243.78384 -642.15730 295.25297 DYNA PROP> 21.69079 -396.36033 251.25731 2.01312 480.46247 DYNA INTERN> 82.78942 121.70594 0.00000 32.23878 36.95440 DYNA EXTERN> -167.23499 -472.81673 0.00000 -275.79413 0.00000 DYNA PRESS> 0.00000 -320.30832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.63041 243.11599 -646.74640 294.44412 AVER PROP> 21.09228 -401.31087 250.08037 2.31953 261.69756 AVER INTERN> 81.22721 106.81661 0.00000 37.38591 34.32067 AVER EXTERN> -167.07804 -467.64562 0.00000 -271.77313 0.00000 AVER PRESS> 0.00000 -174.46504 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1806.00000 8.56917 10.22174 9.75398 12.37982 FLUC PROP> 0.70764 8.59339 10.04736 0.43651 237.85360 FLUC INTERN> 6.41451 6.29369 0.00000 3.81986 3.80503 FLUC EXTERN> 5.64302 6.83358 0.00000 2.55373 0.00000 FLUC PRESS> 0.00000 158.56907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.12229793E-02 2.12229793E-02 E AT STEP 0 : -411.93297 -411.93297 CORR. COEFFICIENT : 0.71293663 0.71293663 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.37345 243.78384 -642.15730 295.25297 DYNA PROP> 21.69079 -395.82207 251.25731 2.55139 480.46247 DYNA INTERN> 82.78942 121.70594 0.00000 32.23878 36.95440 DYNA EXTERN> -167.23499 -472.81673 0.00000 -275.79413 0.00000 DYNA PRESS> 0.00000 -320.30832 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 -397.90578 250.20723 -648.11301 303.03250 DYNA PROP> 22.60298 -396.37209 258.06334 1.53368 -57.03904 DYNA INTERN> 78.87023 108.85674 0.00000 33.48319 40.58715 DYNA EXTERN> -167.67408 -470.70687 0.00000 -271.52936 0.00000 DYNA PRESS> 0.00000 38.02603 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 -398.95033 241.96412 -640.91445 293.04906 DYNA PROP> 20.88162 -396.36005 249.02316 2.59028 242.27234 DYNA INTERN> 78.08507 114.71096 0.00000 39.27277 34.49686 DYNA EXTERN> -150.58223 -490.88255 0.00000 -266.01533 0.00000 DYNA PRESS> 0.00000 -161.51489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.95033 241.96412 -640.91445 293.04906 DYNA PROP> 20.88162 -397.60537 249.02316 1.34496 242.27234 DYNA INTERN> 78.08507 114.71096 0.00000 39.27277 34.49686 DYNA EXTERN> -150.58223 -490.88255 0.00000 -266.01533 0.00000 DYNA PRESS> 0.00000 -161.51489 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 -398.89680 257.90684 -656.80364 312.35770 DYNA PROP> 21.72612 -396.48664 265.10597 2.41016 495.91891 DYNA INTERN> 91.71176 97.11090 0.00000 38.55904 32.49331 DYNA EXTERN> -166.06967 -477.27406 0.00000 -273.33491 0.00000 DYNA PRESS> 0.00000 -330.61260 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 -398.41603 236.48270 -634.89873 286.41037 DYNA PROP> 21.94538 -396.34050 243.89827 2.07553 -80.22538 DYNA INTERN> 77.89694 130.68278 0.00000 36.25860 39.22800 DYNA EXTERN> -161.09923 -489.30464 0.00000 -268.56118 0.00000 DYNA PRESS> 0.00000 53.48359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.41603 236.48270 -634.89873 286.41037 DYNA PROP> 21.94538 -397.62159 243.89827 0.79444 -80.22538 DYNA INTERN> 77.89694 130.68278 0.00000 36.25860 39.22800 DYNA EXTERN> -161.09923 -489.30464 0.00000 -268.56118 0.00000 DYNA PRESS> 0.00000 53.48359 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 -398.11065 238.35007 -636.46073 288.67199 DYNA PROP> 22.83090 -396.36064 246.14819 1.75002 219.72509 DYNA INTERN> 91.37846 108.14680 0.00000 38.83720 36.38863 DYNA EXTERN> -156.46986 -481.32542 0.00000 -273.41652 0.00000 DYNA PRESS> 0.00000 -146.48339 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 -399.01227 247.43704 -646.44931 299.67746 DYNA PROP> 21.22230 -396.33141 254.27027 2.68087 233.23083 DYNA INTERN> 77.78663 110.97932 0.00000 34.98994 39.99778 DYNA EXTERN> -167.29871 -467.60721 0.00000 -275.29706 0.00000 DYNA PRESS> 0.00000 -155.48722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.01227 247.43704 -646.44931 299.67746 DYNA PROP> 21.22230 -398.28241 254.27027 0.72986 233.23083 DYNA INTERN> 77.78663 110.97932 0.00000 34.98994 39.99778 DYNA EXTERN> -167.29871 -467.60721 0.00000 -275.29706 0.00000 DYNA PRESS> 0.00000 -155.48722 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 -398.08751 232.04758 -630.13509 281.03888 DYNA PROP> 21.97200 -396.47070 239.77240 1.61681 661.34278 DYNA INTERN> 85.85780 120.91703 0.00000 29.41944 40.14368 DYNA EXTERN> -164.34600 -466.53432 0.00000 -275.59272 0.00000 DYNA PRESS> 0.00000 -440.89519 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 -399.17790 262.84615 -662.02405 318.33983 DYNA PROP> 20.36449 -396.31061 269.59966 2.86729 504.56751 DYNA INTERN> 75.73571 104.99029 0.00000 35.92069 30.12020 DYNA EXTERN> -160.57110 -474.36531 0.00000 -273.85454 0.00000 DYNA PRESS> 0.00000 -336.37834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.17790 262.84615 -662.02405 318.33983 DYNA PROP> 20.36449 -397.06162 269.59966 2.11628 504.56751 DYNA INTERN> 75.73571 104.99029 0.00000 35.92069 30.12020 DYNA EXTERN> -160.57110 -474.36531 0.00000 -273.85454 0.00000 DYNA PRESS> 0.00000 -336.37834 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 -399.25730 248.04409 -647.30138 300.41266 DYNA PROP> 20.78196 -396.30887 254.70089 2.94843 330.54410 DYNA INTERN> 78.59957 115.55730 0.00000 35.40005 34.34885 DYNA EXTERN> -164.10458 -474.20535 0.00000 -272.89721 0.00000 DYNA PRESS> 0.00000 -220.36273 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 -398.69209 247.80899 -646.50109 300.12794 DYNA PROP> 21.83465 -396.31196 254.85400 2.38013 257.86968 DYNA INTERN> 78.28550 106.62417 0.00000 43.21951 36.33637 DYNA EXTERN> -167.75818 -472.92116 0.00000 -270.28730 0.00000 DYNA PRESS> 0.00000 -171.91312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.72517 247.60582 -646.33099 299.88187 AVER PROP> 21.42437 -396.34649 254.74331 2.37867 250.03752 AVER INTERN> 82.65329 109.60423 0.00000 37.01747 35.26878 AVER EXTERN> -165.20070 -473.28154 0.00000 -272.39253 0.00000 AVER PRESS> 0.00000 -166.69168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1808.00000 0.44479 8.55672 8.86517 10.36326 FLUC PROP> 0.73380 0.07958 8.27477 0.48106 289.42896 FLUC INTERN> 6.44182 6.75327 0.00000 3.66960 3.69975 FLUC EXTERN> 6.50608 8.31676 0.00000 2.89003 0.00000 FLUC PRESS> 0.00000 192.95264 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.53702370E-05 -5.53702370E-05 E AT STEP 0 : -396.31878 -396.31878 CORR. COEFFICIENT : -0.20084942 -0.20084942 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.69209 247.80899 -646.50109 300.12794 DYNA PROP> 21.83465 -398.50322 254.85400 0.18887 257.86968 DYNA INTERN> 78.28550 106.62417 0.00000 43.21951 36.33637 DYNA EXTERN> -167.75818 -472.92116 0.00000 -270.28730 0.00000 DYNA PRESS> 0.00000 -171.91312 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 -399.12980 252.13639 -651.26618 305.36896 DYNA PROP> 21.47845 -396.32705 258.86717 2.80275 -120.38380 DYNA INTERN> 77.44186 115.51981 0.00000 33.66098 32.28475 DYNA EXTERN> -169.80290 -466.65233 0.00000 -273.71835 0.00000 DYNA PRESS> 0.00000 80.25586 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 -399.73316 268.17532 -667.90848 324.79413 DYNA PROP> 20.36649 -396.29804 274.27071 3.43512 229.57635 DYNA INTERN> 79.59194 98.74713 0.00000 27.82570 37.44248 DYNA EXTERN> -155.76306 -486.56594 0.00000 -269.18672 0.00000 DYNA PRESS> 0.00000 -153.05090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98874 OLD TEMPERATURE - 324.7941 NEW TEMPERATURE - 317.5205 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3297150 VELOCITY : -1.28968732E-14 4.86745336E-16 6.99642012E-03 ANGULAR MOMENTUM : -115.07021 -1.3884962 3.52051922E-10 KINETIC ENERGY : 8.60824401E-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> 904200 1808.40000 -405.84685 262.06163 -667.90848 317.38967 DYNA PROP> 20.36649 -403.81476 268.15534 2.03209 228.84436 DYNA INTERN> 79.59194 98.74713 0.00000 27.82570 37.44248 DYNA EXTERN> -155.76306 -486.56594 0.00000 -269.18672 0.00000 DYNA PRESS> 0.00000 -152.56291 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 -404.40363 242.06438 -646.46800 293.17048 DYNA PROP> 22.19291 -402.60710 249.62267 1.79652 404.71283 DYNA INTERN> 87.32047 108.62339 0.00000 33.55844 36.17226 DYNA EXTERN> -173.31066 -466.51342 0.00000 -272.31849 0.00000 DYNA PRESS> 0.00000 -269.80855 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 -405.06167 242.94373 -648.00540 294.23549 DYNA PROP> 20.98513 -402.53188 250.02235 2.52979 38.95711 DYNA INTERN> 77.13904 113.75936 0.00000 37.54295 35.88542 DYNA EXTERN> -168.92569 -476.41754 0.00000 -266.98894 0.00000 DYNA PRESS> 0.00000 -25.97141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06167 242.94373 -648.00540 294.23549 DYNA PROP> 20.98513 -403.86567 250.02235 1.19599 38.95711 DYNA INTERN> 77.13904 113.75936 0.00000 37.54295 35.88542 DYNA EXTERN> -168.92569 -476.41754 0.00000 -266.98894 0.00000 DYNA PRESS> 0.00000 -25.97141 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 -404.97785 240.51051 -645.48835 291.28855 DYNA PROP> 21.72186 -402.62242 247.55283 2.35542 300.25859 DYNA INTERN> 88.90218 109.71468 0.00000 36.51869 37.04041 DYNA EXTERN> -171.66157 -474.92481 0.00000 -271.07794 0.00000 DYNA PRESS> 0.00000 -200.17240 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 -404.87596 242.31237 -647.18832 293.47083 DYNA PROP> 21.64072 -402.62223 249.65854 2.25373 436.34757 DYNA INTERN> 79.07276 116.79262 0.00000 35.68965 35.34906 DYNA EXTERN> -177.25113 -465.56636 0.00000 -271.27491 0.00000 DYNA PRESS> 0.00000 -290.89838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.87596 242.31237 -647.18832 293.47083 DYNA PROP> 21.64072 -401.49467 249.65854 3.38128 436.34757 DYNA INTERN> 79.07276 116.79262 0.00000 35.68965 35.34906 DYNA EXTERN> -177.25113 -465.56636 0.00000 -271.27491 0.00000 DYNA PRESS> 0.00000 -290.89838 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 -405.38211 247.19056 -652.57267 299.37894 DYNA PROP> 20.95998 -402.54448 254.03330 2.83763 557.39616 DYNA INTERN> 76.30064 124.25333 0.00000 34.34340 31.81285 DYNA EXTERN> -174.29302 -475.08643 0.00000 -269.90342 0.00000 DYNA PRESS> 0.00000 -371.59744 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 -405.22478 248.87160 -654.09638 301.41489 DYNA PROP> 20.95205 -402.50365 255.51641 2.72113 -31.00512 DYNA INTERN> 80.42128 104.77415 0.00000 32.51780 33.31744 DYNA EXTERN> -175.14564 -464.09989 0.00000 -265.88152 0.00000 DYNA PRESS> 0.00000 20.67008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.22478 248.87160 -654.09638 301.41489 DYNA PROP> 20.95205 -402.48285 255.51641 2.74193 -31.00512 DYNA INTERN> 80.42128 104.77415 0.00000 32.51780 33.31744 DYNA EXTERN> -175.14564 -464.09989 0.00000 -265.88152 0.00000 DYNA PRESS> 0.00000 20.67008 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 -405.26591 259.78904 -665.05495 314.63729 DYNA PROP> 20.55224 -402.38830 266.37543 2.87761 18.00268 DYNA INTERN> 75.65373 94.56931 0.00000 38.10819 39.11831 DYNA EXTERN> -172.29264 -473.18415 0.00000 -267.02771 0.00000 DYNA PRESS> 0.00000 -12.00179 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 -405.16079 251.28211 -656.44290 304.33432 DYNA PROP> 20.99562 -402.48177 258.14922 2.67902 54.41277 DYNA INTERN> 88.88007 107.13403 0.00000 35.79074 37.07293 DYNA EXTERN> -179.96450 -477.65898 0.00000 -267.69719 0.00000 DYNA PRESS> 0.00000 -36.27518 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.66655 245.83735 -649.50390 297.74003 AVER PROP> 21.48192 -401.28674 252.97740 2.37981 247.15048 AVER INTERN> 83.15532 108.54165 0.00000 35.08977 36.10499 AVER EXTERN> -169.44846 -473.74423 0.00000 -269.20293 0.00000 AVER PRESS> 0.00000 -164.76699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1810.00000 2.50984 9.20217 9.14339 11.14499 FLUC PROP> 0.64552 2.47830 8.97652 0.41584 276.01556 FLUC INTERN> 6.22373 6.77445 0.00000 4.09864 4.38440 FLUC EXTERN> 6.85420 5.71149 0.00000 2.32167 0.00000 FLUC PRESS> 0.00000 184.01037 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.90956697E-03 -5.90956697E-03 E AT STEP 0 : -398.32900 -398.32900 CORR. COEFFICIENT : -0.68835314 -0.68835314 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16079 251.28211 -656.44290 304.33432 DYNA PROP> 20.99562 -406.13595 258.14922 -0.97516 54.41277 DYNA INTERN> 88.88007 107.13403 0.00000 35.79074 37.07293 DYNA EXTERN> -179.96450 -477.65898 0.00000 -267.69719 0.00000 DYNA PRESS> 0.00000 -36.27518 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 -404.61883 249.64762 -654.26644 302.35474 DYNA PROP> 21.70283 -402.41217 256.80443 2.20666 104.42185 DYNA INTERN> 86.79422 105.11047 0.00000 32.97525 30.17198 DYNA EXTERN> -163.43647 -478.92758 0.00000 -266.95432 0.00000 DYNA PRESS> 0.00000 -69.61457 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 -404.66878 244.04698 -648.71576 295.57166 DYNA PROP> 21.93009 -402.53077 251.29637 2.13801 -197.15577 DYNA INTERN> 80.60017 107.92929 0.00000 39.20756 35.32191 DYNA EXTERN> -161.99688 -479.78802 0.00000 -269.98979 0.00000 DYNA PRESS> 0.00000 131.43718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.66878 244.04698 -648.71576 295.57166 DYNA PROP> 21.93009 -400.99428 251.29637 3.67450 -197.15577 DYNA INTERN> 80.60017 107.92929 0.00000 39.20756 35.32191 DYNA EXTERN> -161.99688 -479.78802 0.00000 -269.98979 0.00000 DYNA PRESS> 0.00000 131.43718 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 -405.50349 256.46244 -661.96593 310.60835 DYNA PROP> 20.03815 -402.24247 262.87204 3.26102 356.89967 DYNA INTERN> 76.17504 106.87678 0.00000 32.78415 43.96140 DYNA EXTERN> -170.26478 -486.69545 0.00000 -264.80306 0.00000 DYNA PRESS> 0.00000 -237.93311 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 -404.30763 244.70775 -649.01538 296.37194 DYNA PROP> 22.41527 -402.48534 252.41495 1.82229 775.98723 DYNA INTERN> 91.91101 104.39309 0.00000 41.49648 34.10327 DYNA EXTERN> -179.02943 -471.80854 0.00000 -270.08125 0.00000 DYNA PRESS> 0.00000 -517.32482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.30763 244.70775 -649.01538 296.37194 DYNA PROP> 22.41527 -401.05173 252.41495 3.25590 775.98723 DYNA INTERN> 91.91101 104.39309 0.00000 41.49648 34.10327 DYNA EXTERN> -179.02943 -471.80854 0.00000 -270.08125 0.00000 DYNA PRESS> 0.00000 -517.32482 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 -405.01112 254.33768 -659.34880 308.03500 DYNA PROP> 21.59388 -402.44255 261.55314 2.56857 329.02557 DYNA INTERN> 80.33868 108.08439 0.00000 36.95377 37.16537 DYNA EXTERN> -180.21730 -475.81976 0.00000 -265.85393 0.00000 DYNA PRESS> 0.00000 -219.35038 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 -405.05781 244.00052 -649.05832 295.51539 DYNA PROP> 21.69701 -402.42306 251.30432 2.63475 256.79887 DYNA INTERN> 80.83897 108.29078 0.00000 30.19001 35.13160 DYNA EXTERN> -165.78845 -468.80765 0.00000 -268.91360 0.00000 DYNA PRESS> 0.00000 -171.19925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.05781 244.00052 -649.05832 295.51539 DYNA PROP> 21.69701 -400.75926 251.30432 4.29854 256.79887 DYNA INTERN> 80.83897 108.29078 0.00000 30.19001 35.13160 DYNA EXTERN> -165.78845 -468.80765 0.00000 -268.91360 0.00000 DYNA PRESS> 0.00000 -171.19925 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 -404.48474 216.59028 -621.07502 262.31814 DYNA PROP> 23.40112 -402.57292 224.70523 1.91182 689.74521 DYNA INTERN> 106.95473 112.88223 0.00000 35.06409 39.92707 DYNA EXTERN> -168.55706 -473.95025 0.00000 -273.39584 0.00000 DYNA PRESS> 0.00000 -459.83014 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 -404.89016 248.16373 -653.05389 300.55757 DYNA PROP> 21.71232 -402.54220 255.55158 2.34796 611.00684 DYNA INTERN> 87.43384 114.31571 0.00000 30.90465 34.83702 DYNA EXTERN> -171.47146 -476.04082 0.00000 -273.03284 0.00000 DYNA PRESS> 0.00000 -407.33789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.89016 248.16373 -653.05389 300.55757 DYNA PROP> 21.71232 -403.83901 255.55158 1.05115 611.00684 DYNA INTERN> 87.43384 114.31571 0.00000 30.90465 34.83702 DYNA EXTERN> -171.47146 -476.04082 0.00000 -273.03284 0.00000 DYNA PRESS> 0.00000 -407.33789 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 -405.11941 253.76182 -658.88124 307.33756 DYNA PROP> 21.50975 -402.51489 260.87162 2.60452 195.27950 DYNA INTERN> 79.43783 101.91964 0.00000 32.61007 32.30647 DYNA EXTERN> -158.69791 -475.91607 0.00000 -270.54127 0.00000 DYNA PRESS> 0.00000 -130.18633 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 -405.30233 255.94138 -661.24372 309.97729 DYNA PROP> 21.56538 -402.42663 262.81692 2.87570 -85.43408 DYNA INTERN> 75.50328 104.96766 0.00000 34.02535 33.87048 DYNA EXTERN> -166.24063 -475.15466 0.00000 -268.21519 0.00000 DYNA PRESS> 0.00000 56.95605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.88919 245.85312 -650.74231 297.75913 AVER PROP> 21.62038 -402.46971 253.10785 2.41948 260.15792 AVER INTERN> 84.82446 107.14971 0.00000 36.10962 35.78271 AVER EXTERN> -168.98080 -476.21032 0.00000 -269.41769 0.00000 AVER PRESS> 0.00000 -173.43861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1812.00000 0.38065 8.80472 9.04249 10.66363 FLUC PROP> 0.64322 0.08330 8.58606 0.40254 263.51773 FLUC INTERN> 6.31204 6.54062 0.00000 4.16729 3.92893 FLUC EXTERN> 8.21505 7.11802 0.00000 2.80785 0.00000 FLUC PRESS> 0.00000 175.67849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21481406E-04 -1.21481406E-04 E AT STEP 0 : -402.40891 -402.40891 CORR. COEFFICIENT : -0.42097228 -0.42097228 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30233 255.94138 -661.24372 309.97729 DYNA PROP> 21.56538 -402.69276 262.81692 2.60957 -85.43408 DYNA INTERN> 75.50328 104.96766 0.00000 34.02535 33.87048 DYNA EXTERN> -166.24063 -475.15466 0.00000 -268.21519 0.00000 DYNA PRESS> 0.00000 56.95605 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 -404.40718 249.80656 -654.21374 302.54724 DYNA PROP> 21.89222 -402.42824 257.41335 1.97894 208.72162 DYNA INTERN> 81.24845 102.04916 0.00000 32.98902 39.22855 DYNA EXTERN> -164.65314 -479.66482 0.00000 -265.41096 0.00000 DYNA PRESS> 0.00000 -139.14774 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 -405.23691 255.03946 -660.27637 308.88494 DYNA PROP> 21.02785 -402.44718 261.89206 2.78974 229.36135 DYNA INTERN> 75.71815 109.69636 0.00000 37.94593 34.75254 DYNA EXTERN> -170.25722 -479.22630 0.00000 -268.90582 0.00000 DYNA PRESS> 0.00000 -152.90757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.23691 255.03946 -660.27637 308.88494 DYNA PROP> 21.02785 -402.78760 261.89206 2.44932 229.36135 DYNA INTERN> 75.71815 109.69636 0.00000 37.94593 34.75254 DYNA EXTERN> -170.25722 -479.22630 0.00000 -268.90582 0.00000 DYNA PRESS> 0.00000 -152.90757 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 -405.14867 255.09153 -660.24020 308.94801 DYNA PROP> 21.58225 -402.64249 262.17030 2.50618 331.29858 DYNA INTERN> 83.78889 104.65643 0.00000 31.75545 31.89777 DYNA EXTERN> -161.56417 -482.36593 0.00000 -268.40865 0.00000 DYNA PRESS> 0.00000 -220.86572 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 -404.70608 236.99011 -641.69619 287.02490 DYNA PROP> 22.06036 -402.64794 244.51464 2.05814 314.25366 DYNA INTERN> 90.23114 105.87738 0.00000 34.07341 34.55265 DYNA EXTERN> -171.22592 -466.08848 0.00000 -269.11637 0.00000 DYNA PRESS> 0.00000 -209.50244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.70608 236.99011 -641.69619 287.02490 DYNA PROP> 22.06036 -402.94576 244.51464 1.76032 314.25366 DYNA INTERN> 90.23114 105.87738 0.00000 34.07341 34.55265 DYNA EXTERN> -171.22592 -466.08848 0.00000 -269.11637 0.00000 DYNA PRESS> 0.00000 -209.50244 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 -405.12162 257.78611 -662.90773 312.21149 DYNA PROP> 20.98927 -402.49442 264.63225 2.62720 516.73647 DYNA INTERN> 86.47351 101.68764 0.00000 27.48672 29.74672 DYNA EXTERN> -162.19781 -476.43612 0.00000 -269.66838 0.00000 DYNA PRESS> 0.00000 -344.49098 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 -403.63203 219.65763 -623.28966 266.03309 DYNA PROP> 22.97903 -402.51655 227.75112 1.11549 138.36650 DYNA INTERN> 88.53649 122.83078 0.00000 33.20238 35.27710 DYNA EXTERN> -165.56533 -469.03713 0.00000 -268.53396 0.00000 DYNA PRESS> 0.00000 -92.24434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98956 OLD TEMPERATURE - 266.0331 NEW TEMPERATURE - 260.5086 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5527430 VELOCITY : -1.32128316E-14 1.77069241E-14 -1.85695311E-03 ANGULAR MOMENTUM : -124.91196 36.625186 -4.75778818E-10 KINETIC ENERGY : 6.06407668E-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> 906600 1813.20000 -408.22723 215.06243 -623.28966 260.46772 DYNA PROP> 22.97903 -405.53146 223.15510 2.69578 137.90759 DYNA INTERN> 88.53649 122.83078 0.00000 33.20238 35.27710 DYNA EXTERN> -165.56533 -469.03713 0.00000 -268.53396 0.00000 DYNA PRESS> 0.00000 -91.93840 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 -409.33928 233.88941 -643.22869 283.26957 DYNA PROP> 21.50326 -407.13918 241.04267 2.20010 201.92461 DYNA INTERN> 77.99683 127.38287 0.00000 28.69443 35.25762 DYNA EXTERN> -162.06266 -480.66202 0.00000 -269.83577 0.00000 DYNA PRESS> 0.00000 -134.61641 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 -408.97377 248.19969 -657.17345 300.60112 DYNA PROP> 21.23515 -406.98404 255.29062 1.98972 -240.66953 DYNA INTERN> 79.52763 99.89080 0.00000 40.02384 40.76468 DYNA EXTERN> -172.83157 -474.90524 0.00000 -269.64359 0.00000 DYNA PRESS> 0.00000 160.44636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.97377 248.19969 -657.17345 300.60112 DYNA PROP> 21.23515 -405.10542 255.29062 3.86835 -240.66953 DYNA INTERN> 79.52763 99.89080 0.00000 40.02384 40.76468 DYNA EXTERN> -172.83157 -474.90524 0.00000 -269.64359 0.00000 DYNA PRESS> 0.00000 160.44636 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 -409.65496 238.06609 -647.72105 288.32806 DYNA PROP> 20.02487 -406.73115 244.19380 2.92381 -168.03229 DYNA INTERN> 71.13786 110.44572 0.00000 37.81345 33.62379 DYNA EXTERN> -157.25191 -476.52601 0.00000 -266.96396 0.00000 DYNA PRESS> 0.00000 112.02153 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 -408.88305 242.46280 -651.34585 293.65302 DYNA PROP> 21.78100 -407.11595 249.65782 1.76710 103.84379 DYNA INTERN> 91.88741 110.79348 0.00000 29.42371 31.88475 DYNA EXTERN> -160.98076 -486.31386 0.00000 -268.04059 0.00000 DYNA PRESS> 0.00000 -69.22919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.66740 245.82236 -652.48976 297.72188 AVER PROP> 21.40830 -404.31768 252.87310 2.34972 254.11005 AVER INTERN> 84.27217 107.12523 0.00000 33.41567 35.61396 AVER EXTERN> -167.77592 -476.48886 0.00000 -268.65202 0.00000 AVER PRESS> 0.00000 -169.40670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1814.00000 2.18653 8.91202 8.85146 10.79358 FLUC PROP> 0.68021 2.20108 8.73383 0.40819 260.85004 FLUC INTERN> 6.33164 6.56695 0.00000 3.68921 4.02195 FLUC EXTERN> 6.44959 6.51192 0.00000 1.56827 0.00000 FLUC PRESS> 0.00000 173.90003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.47082156E-03 -6.47082156E-03 E AT STEP 0 : -401.07903 -401.07903 CORR. COEFFICIENT : -0.84865696 -0.84865696 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.88305 242.46280 -651.34585 293.65302 DYNA PROP> 21.78100 -406.42150 249.65782 2.46155 103.84379 DYNA INTERN> 91.88741 110.79348 0.00000 29.42371 31.88475 DYNA EXTERN> -160.98076 -486.31386 0.00000 -268.04059 0.00000 DYNA PRESS> 0.00000 -69.22919 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 -409.66994 256.86721 -666.53716 311.09858 DYNA PROP> 20.09259 -406.96833 263.24999 2.70162 -59.18146 DYNA INTERN> 74.44564 94.36161 0.00000 43.81454 30.98552 DYNA EXTERN> -168.03741 -476.43420 0.00000 -265.67285 0.00000 DYNA PRESS> 0.00000 39.45431 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 -408.88455 240.97413 -649.85867 291.85005 DYNA PROP> 21.87236 -407.20686 248.31386 1.67768 455.04884 DYNA INTERN> 85.03819 102.93211 0.00000 32.50252 34.91782 DYNA EXTERN> -167.64969 -468.59415 0.00000 -269.00548 0.00000 DYNA PRESS> 0.00000 -303.36590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.88455 240.97413 -649.85867 291.85005 DYNA PROP> 21.87236 -407.86698 248.31386 1.01756 455.04884 DYNA INTERN> 85.03819 102.93211 0.00000 32.50252 34.91782 DYNA EXTERN> -167.64969 -468.59415 0.00000 -269.00548 0.00000 DYNA PRESS> 0.00000 -303.36590 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 -408.86634 232.58472 -641.45106 281.68943 DYNA PROP> 21.34196 -406.96977 239.72554 1.89657 511.14156 DYNA INTERN> 82.94954 117.32527 0.00000 35.55147 36.65065 DYNA EXTERN> -178.78921 -465.08337 0.00000 -270.05540 0.00000 DYNA PRESS> 0.00000 -340.76104 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 -408.97465 245.94310 -654.91775 297.86811 DYNA PROP> 20.84731 -406.78863 252.84214 2.18602 248.25636 DYNA INTERN> 76.86191 112.64410 0.00000 30.96988 29.93040 DYNA EXTERN> -171.23067 -466.66348 0.00000 -267.42989 0.00000 DYNA PRESS> 0.00000 -165.50424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.97465 245.94310 -654.91775 297.86811 DYNA PROP> 20.84731 -407.55366 252.84214 1.42099 248.25636 DYNA INTERN> 76.86191 112.64410 0.00000 30.96988 29.93040 DYNA EXTERN> -171.23067 -466.66348 0.00000 -267.42989 0.00000 DYNA PRESS> 0.00000 -165.50424 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 -408.40918 241.64434 -650.05352 292.66177 DYNA PROP> 21.63244 -406.75393 249.15391 1.65525 373.00441 DYNA INTERN> 81.47831 109.57963 0.00000 29.83507 30.03440 DYNA EXTERN> -155.68481 -477.27194 0.00000 -268.02418 0.00000 DYNA PRESS> 0.00000 -248.66961 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 -409.09751 251.63990 -660.73741 304.76765 DYNA PROP> 21.09685 -406.68317 258.42870 2.41434 -6.14913 DYNA INTERN> 71.93301 110.47469 0.00000 36.34204 30.41087 DYNA EXTERN> -173.21643 -469.57013 0.00000 -267.11146 0.00000 DYNA PRESS> 0.00000 4.09942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.09751 251.63990 -660.73741 304.76765 DYNA PROP> 21.09685 -403.89484 258.42870 5.20267 -6.14913 DYNA INTERN> 71.93301 110.47469 0.00000 36.34204 30.41087 DYNA EXTERN> -173.21643 -469.57013 0.00000 -267.11146 0.00000 DYNA PRESS> 0.00000 4.09942 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 -409.24902 248.04801 -657.29704 300.41742 DYNA PROP> 20.90172 -406.79920 254.79515 2.44983 -427.53765 DYNA INTERN> 82.88815 99.26934 0.00000 35.58462 32.92468 DYNA EXTERN> -163.14903 -478.95573 0.00000 -265.85907 0.00000 DYNA PRESS> 0.00000 285.02510 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 -408.77484 231.29791 -640.07275 280.13094 DYNA PROP> 21.95757 -407.17169 238.74889 1.60315 420.51958 DYNA INTERN> 93.93689 106.09576 0.00000 31.61594 35.71964 DYNA EXTERN> -162.22819 -474.06732 0.00000 -271.14546 0.00000 DYNA PRESS> 0.00000 -280.34638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.77484 231.29791 -640.07275 280.13094 DYNA PROP> 21.95757 -406.07635 238.74889 2.69849 420.51958 DYNA INTERN> 93.93689 106.09576 0.00000 31.61594 35.71964 DYNA EXTERN> -162.22819 -474.06732 0.00000 -271.14546 0.00000 DYNA PRESS> 0.00000 -280.34638 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 -409.46636 258.50510 -667.97146 313.08228 DYNA PROP> 20.90417 -407.09462 265.14819 2.37174 85.11716 DYNA INTERN> 82.66896 96.07222 0.00000 26.83877 31.10672 DYNA EXTERN> -169.96243 -461.79131 0.00000 -272.90438 0.00000 DYNA PRESS> 0.00000 -56.74477 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 -408.90810 245.60324 -654.51134 297.45649 DYNA PROP> 21.56516 -407.05409 252.72721 1.85401 507.68301 DYNA INTERN> 85.60839 101.06795 0.00000 37.00078 28.35604 DYNA EXTERN> -165.09760 -470.87653 0.00000 -270.57038 0.00000 DYNA PRESS> 0.00000 -338.45534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.19874 243.24583 -652.44457 294.60137 AVER PROP> 21.00476 -406.92767 250.06031 2.27107 228.23930 AVER INTERN> 80.20871 107.80417 0.00000 34.33262 35.07926 AVER EXTERN> -167.16253 -473.93210 0.00000 -268.77470 0.00000 AVER PRESS> 0.00000 -152.15953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1816.00000 0.41412 7.80832 8.08387 9.45686 FLUC PROP> 0.65781 0.17237 7.55434 0.41958 255.98989 FLUC INTERN> 6.16903 6.94909 0.00000 4.00305 3.96608 FLUC EXTERN> 6.93963 7.04583 0.00000 2.08313 0.00000 FLUC PRESS> 0.00000 170.65993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02358138E-04 1.02358138E-04 E AT STEP 0 : -406.97890 -406.97890 CORR. COEFFICIENT : 0.17142161 0.17142161 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.90810 245.60324 -654.51134 297.45649 DYNA PROP> 21.56516 -407.84578 252.72721 1.06233 507.68301 DYNA INTERN> 85.60839 101.06795 0.00000 37.00078 28.35604 DYNA EXTERN> -165.09760 -470.87653 0.00000 -270.57038 0.00000 DYNA PRESS> 0.00000 -338.45534 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 -408.99574 230.28331 -639.27905 278.90213 DYNA PROP> 22.03626 -407.06830 237.48018 1.92744 885.45203 DYNA INTERN> 99.25865 99.08899 0.00000 36.55058 27.86150 DYNA EXTERN> -160.52984 -468.38060 0.00000 -273.12833 0.00000 DYNA PRESS> 0.00000 -590.30135 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 -410.05717 236.76768 -646.82486 286.75552 DYNA PROP> 19.81393 -407.18206 242.79970 2.87512 459.36670 DYNA INTERN> 82.06004 102.58657 0.00000 26.45555 32.74621 DYNA EXTERN> -163.86564 -452.59368 0.00000 -274.21391 0.00000 DYNA PRESS> 0.00000 -306.24447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.05717 236.76768 -646.82486 286.75552 DYNA PROP> 19.81393 -406.30633 242.79970 3.75084 459.36670 DYNA INTERN> 82.06004 102.58657 0.00000 26.45555 32.74621 DYNA EXTERN> -163.86564 -452.59368 0.00000 -274.21391 0.00000 DYNA PRESS> 0.00000 -306.24447 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 -409.35418 241.41279 -650.76697 292.38133 DYNA PROP> 21.09257 -407.06574 248.15231 2.28844 238.31915 DYNA INTERN> 79.08507 103.09257 0.00000 30.33830 38.03879 DYNA EXTERN> -162.37600 -466.47610 0.00000 -272.46961 0.00000 DYNA PRESS> 0.00000 -158.87944 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 -409.53467 239.58103 -649.11569 290.16283 DYNA PROP> 21.02784 -407.07880 246.47885 2.45587 193.83073 DYNA INTERN> 76.04334 119.25726 0.00000 28.80387 30.08217 DYNA EXTERN> -153.69416 -478.54966 0.00000 -271.05851 0.00000 DYNA PRESS> 0.00000 -129.22048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03441 OLD TEMPERATURE - 290.1628 NEW TEMPERATURE - 310.4759 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4995810 VELOCITY : 1.90336997E-14 -1.79910325E-15 6.90908940E-05 ANGULAR MOMENTUM : -121.62987 -93.866325 -9.92138245E-11 KINETIC ENERGY : 8.39468557E-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> 908400 1816.80000 -392.79556 256.32013 -649.11569 310.43600 DYNA PROP> 21.02784 -390.49297 263.22234 2.30259 195.66567 DYNA INTERN> 76.04334 119.25726 0.00000 28.80387 30.08217 DYNA EXTERN> -153.69416 -478.54966 0.00000 -271.05851 0.00000 DYNA PRESS> 0.00000 -130.44378 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 -392.36337 252.39614 -644.75951 305.68355 DYNA PROP> 21.95982 -389.79046 259.49893 2.57291 -196.95525 DYNA INTERN> 93.19696 105.27474 0.00000 38.26421 28.76881 DYNA EXTERN> -168.07476 -476.20214 0.00000 -265.98734 0.00000 DYNA PRESS> 0.00000 131.30350 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 -392.37740 262.56780 -654.94520 318.00272 DYNA PROP> 20.94359 -389.52803 269.52124 2.84936 -31.29774 DYNA INTERN> 75.17779 111.28301 0.00000 33.18295 32.59743 DYNA EXTERN> -168.00728 -472.67215 0.00000 -266.50695 0.00000 DYNA PRESS> 0.00000 20.86516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97881 OLD TEMPERATURE - 318.0027 NEW TEMPERATURE - 304.6655 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4917061 VELOCITY : -3.53676358E-15 2.50001496E-16 2.73742024E-03 ANGULAR MOMENTUM : 32.772378 11.639193 -8.09097757E-11 KINETIC ENERGY : 1.31778863E-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> 908600 1817.20000 -403.40474 251.54045 -654.94520 304.64720 DYNA PROP> 20.94359 -401.08706 258.49176 2.31768 -32.51635 DYNA INTERN> 75.17779 111.28301 0.00000 33.18295 32.59743 DYNA EXTERN> -168.00728 -472.67215 0.00000 -266.50695 0.00000 DYNA PRESS> 0.00000 21.67756 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 -403.41372 244.79343 -648.20715 296.47571 DYNA PROP> 21.11683 -400.77711 251.41089 2.63661 -127.35927 DYNA INTERN> 80.74903 108.40285 0.00000 37.82587 35.95627 DYNA EXTERN> -177.24803 -468.74035 0.00000 -265.15280 0.00000 DYNA PRESS> 0.00000 84.90618 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 -403.19748 255.88784 -659.08532 309.91244 DYNA PROP> 21.58751 -400.98292 262.89048 2.21455 61.89420 DYNA INTERN> 82.44859 103.56321 0.00000 30.62593 33.25832 DYNA EXTERN> -165.43618 -479.25984 0.00000 -264.28534 0.00000 DYNA PRESS> 0.00000 -41.26280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19748 255.88784 -659.08532 309.91244 DYNA PROP> 21.58751 -401.13088 262.89048 2.06660 61.89420 DYNA INTERN> 82.44859 103.56321 0.00000 30.62593 33.25832 DYNA EXTERN> -165.43618 -479.25984 0.00000 -264.28534 0.00000 DYNA PRESS> 0.00000 -41.26280 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 -402.75691 243.01950 -645.77642 294.32726 DYNA PROP> 21.80334 -400.90795 250.50098 1.84897 380.31857 DYNA INTERN> 87.16951 117.99769 0.00000 40.09081 36.10559 DYNA EXTERN> -179.41912 -482.87130 0.00000 -264.84960 0.00000 DYNA PRESS> 0.00000 -253.54571 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 -402.82598 245.46160 -648.28758 297.28495 DYNA PROP> 22.47434 -400.88916 253.01635 1.93682 213.08564 DYNA INTERN> 87.90949 102.93655 0.00000 37.26967 34.34391 DYNA EXTERN> -170.36967 -479.46850 0.00000 -260.90903 0.00000 DYNA PRESS> 0.00000 -142.05709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.49541 245.36477 -648.86019 297.16768 AVER PROP> 21.21698 -401.18029 252.30661 2.31512 260.76099 AVER INTERN> 82.14991 108.82871 0.00000 35.61544 33.43383 AVER EXTERN> -169.88003 -470.13204 0.00000 -268.87600 0.00000 AVER PRESS> 0.00000 -173.84066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1818.00000 6.28812 9.83067 8.90992 11.90619 FLUC PROP> 0.68242 6.33029 9.71376 0.41635 284.47241 FLUC INTERN> 6.23230 7.34898 0.00000 4.64698 3.73135 FLUC EXTERN> 7.77459 8.49242 0.00000 4.15899 0.00000 FLUC PRESS> 0.00000 189.64828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.95760201E-03 8.95760201E-03 E AT STEP 0 : -405.66357 -405.66357 CORR. COEFFICIENT : 0.40848592 0.40848592 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.82598 245.46160 -648.28758 297.28495 DYNA PROP> 22.47434 -397.30466 253.01635 5.52132 213.08564 DYNA INTERN> 87.90949 102.93655 0.00000 37.26967 34.34391 DYNA EXTERN> -170.36967 -479.46850 0.00000 -260.90903 0.00000 DYNA PRESS> 0.00000 -142.05709 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 -404.00840 258.37231 -662.38071 312.92144 DYNA PROP> 21.18965 -400.90225 265.12731 3.10615 26.34819 DYNA INTERN> 78.67764 107.69326 0.00000 39.99778 32.16243 DYNA EXTERN> -175.89185 -478.53680 0.00000 -266.48317 0.00000 DYNA PRESS> 0.00000 -17.56546 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 -404.22257 255.88409 -660.10665 309.90790 DYNA PROP> 20.76474 -401.17571 262.68828 3.04686 417.60060 DYNA INTERN> 79.81463 110.13188 0.00000 36.70298 30.63831 DYNA EXTERN> -175.12913 -473.27650 0.00000 -268.98883 0.00000 DYNA PRESS> 0.00000 -278.40040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22257 255.88409 -660.10665 309.90790 DYNA PROP> 20.76474 -401.01752 262.68828 3.20505 417.60060 DYNA INTERN> 79.81463 110.13188 0.00000 36.70298 30.63831 DYNA EXTERN> -175.12913 -473.27650 0.00000 -268.98883 0.00000 DYNA PRESS> 0.00000 -278.40040 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 -403.62828 244.50966 -648.13794 296.13203 DYNA PROP> 21.55969 -401.03978 251.56205 2.58850 -241.09795 DYNA INTERN> 77.04041 103.10794 0.00000 37.59472 36.86286 DYNA EXTERN> -165.30298 -472.15767 0.00000 -265.28323 0.00000 DYNA PRESS> 0.00000 160.73197 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 -403.01053 244.87634 -647.88687 296.57612 DYNA PROP> 22.72179 -401.06217 252.71463 1.94837 491.81849 DYNA INTERN> 91.35327 110.49890 0.00000 36.55557 35.42198 DYNA EXTERN> -177.71545 -475.14157 0.00000 -268.85957 0.00000 DYNA PRESS> 0.00000 -327.87900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01053 244.87634 -647.88687 296.57612 DYNA PROP> 22.72179 -398.42211 252.71463 4.58842 491.81849 DYNA INTERN> 91.35327 110.49890 0.00000 36.55557 35.42198 DYNA EXTERN> -177.71545 -475.14157 0.00000 -268.85957 0.00000 DYNA PRESS> 0.00000 -327.87900 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 -403.83794 251.12186 -654.95980 304.14024 DYNA PROP> 22.29034 -401.08642 258.47085 2.75152 61.21866 DYNA INTERN> 81.20100 108.35767 0.00000 33.11645 36.91493 DYNA EXTERN> -173.45314 -476.22170 0.00000 -264.87501 0.00000 DYNA PRESS> 0.00000 -40.81244 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 -403.60859 250.62161 -654.23020 303.53437 DYNA PROP> 22.08567 -401.15939 257.90302 2.44920 573.17518 DYNA INTERN> 93.91502 99.58954 0.00000 29.68650 31.87569 DYNA EXTERN> -180.01775 -462.59954 0.00000 -266.67965 0.00000 DYNA PRESS> 0.00000 -382.11678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60859 250.62161 -654.23020 303.53437 DYNA PROP> 22.08567 -401.58345 257.90302 2.02514 573.17518 DYNA INTERN> 93.91502 99.58954 0.00000 29.68650 31.87569 DYNA EXTERN> -180.01775 -462.59954 0.00000 -266.67965 0.00000 DYNA PRESS> 0.00000 -382.11678 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 -403.66534 259.71764 -663.38298 314.55081 DYNA PROP> 20.56216 -400.98966 266.71965 2.67568 183.72295 DYNA INTERN> 71.70815 113.95101 0.00000 24.95939 42.81039 DYNA EXTERN> -178.17558 -472.31480 0.00000 -266.32154 0.00000 DYNA PRESS> 0.00000 -122.48197 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 -403.55704 258.46258 -662.01962 313.03077 DYNA PROP> 20.82150 -400.78046 265.44311 2.77658 247.34857 DYNA INTERN> 78.55305 108.47617 0.00000 32.07784 30.47987 DYNA EXTERN> -169.11191 -475.96322 0.00000 -266.53141 0.00000 DYNA PRESS> 0.00000 -164.89905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55704 258.46258 -662.01962 313.03077 DYNA PROP> 20.82150 -402.35466 265.44311 1.20238 247.34857 DYNA INTERN> 78.55305 108.47617 0.00000 32.07784 30.47987 DYNA EXTERN> -169.11191 -475.96322 0.00000 -266.53141 0.00000 DYNA PRESS> 0.00000 -164.89905 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 -403.38787 249.54178 -652.92964 302.22656 DYNA PROP> 21.08404 -400.92099 256.80961 2.46688 374.84718 DYNA INTERN> 77.12124 117.75981 0.00000 37.05070 32.92271 DYNA EXTERN> -173.17549 -477.86063 0.00000 -266.74799 0.00000 DYNA PRESS> 0.00000 -249.89812 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 -403.21869 253.33998 -656.55867 306.82666 DYNA PROP> 21.28649 -400.85277 260.63344 2.36592 708.29044 DYNA INTERN> 84.29000 104.15699 0.00000 32.47073 40.53926 DYNA EXTERN> -178.32943 -475.51282 0.00000 -264.17340 0.00000 DYNA PRESS> 0.00000 -472.19363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.43640 247.26764 -650.70405 299.47229 AVER PROP> 21.84446 -400.99736 254.58583 2.43904 262.22953 AVER INTERN> 84.93041 107.75818 0.00000 35.50717 35.50794 AVER EXTERN> -173.58796 -474.26719 0.00000 -266.55260 0.00000 AVER PRESS> 0.00000 -174.81969 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1820.00000 0.41678 8.54348 8.80516 10.34723 FLUC PROP> 0.69313 0.11967 8.27418 0.43237 254.80901 FLUC INTERN> 6.30598 6.89822 0.00000 3.52782 4.12083 FLUC EXTERN> 6.71368 5.43412 0.00000 1.62001 0.00000 FLUC PRESS> 0.00000 169.87267 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98948328E-04 1.98948328E-04 E AT STEP 0 : -401.09694 -401.09694 CORR. COEFFICIENT : 0.47992321 0.47992321 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.21869 253.33998 -656.55867 306.82666 DYNA PROP> 21.28649 -399.50124 260.63344 3.71745 708.29044 DYNA INTERN> 84.29000 104.15699 0.00000 32.47073 40.53926 DYNA EXTERN> -178.32943 -475.51282 0.00000 -264.17340 0.00000 DYNA PRESS> 0.00000 -472.19363 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 -403.25029 251.62544 -654.87573 304.75014 DYNA PROP> 21.51229 -400.64970 258.55157 2.60059 250.02689 DYNA INTERN> 81.49945 114.91399 0.00000 29.49176 34.87450 DYNA EXTERN> -173.95444 -480.56642 0.00000 -261.13458 0.00000 DYNA PRESS> 0.00000 -166.68459 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 -402.87568 240.45420 -643.32988 291.22036 DYNA PROP> 22.41668 -400.88644 247.85676 1.98924 471.97668 DYNA INTERN> 90.20769 115.87963 0.00000 30.24091 40.79883 DYNA EXTERN> -180.48842 -472.36445 0.00000 -267.60407 0.00000 DYNA PRESS> 0.00000 -314.65112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.87568 240.45420 -643.32988 291.22036 DYNA PROP> 22.41668 -401.42756 247.85676 1.44812 471.97668 DYNA INTERN> 90.20769 115.87963 0.00000 30.24091 40.79883 DYNA EXTERN> -180.48842 -472.36445 0.00000 -267.60407 0.00000 DYNA PRESS> 0.00000 -314.65112 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 -403.20063 260.75088 -663.95152 315.80220 DYNA PROP> 21.75369 -401.04921 267.97110 2.15142 233.13590 DYNA INTERN> 87.96259 112.74709 0.00000 29.96349 28.10072 DYNA EXTERN> -171.95499 -481.76047 0.00000 -269.00994 0.00000 DYNA PRESS> 0.00000 -155.42394 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 -403.49523 254.54914 -658.04437 308.29111 DYNA PROP> 21.16523 -401.07079 261.46795 2.42444 592.86582 DYNA INTERN> 84.59688 107.71106 0.00000 28.96337 37.82786 DYNA EXTERN> -183.32385 -463.43115 0.00000 -270.38854 0.00000 DYNA PRESS> 0.00000 -395.24388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.49523 254.54914 -658.04437 308.29111 DYNA PROP> 21.16523 -398.07326 261.46795 5.42197 592.86582 DYNA INTERN> 84.59688 107.71106 0.00000 28.96337 37.82786 DYNA EXTERN> -183.32385 -463.43115 0.00000 -270.38854 0.00000 DYNA PRESS> 0.00000 -395.24388 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 -402.68156 237.74397 -640.42553 287.93793 DYNA PROP> 22.44520 -401.08679 245.31380 1.59477 560.54938 DYNA INTERN> 93.46321 104.72355 0.00000 28.32844 27.90352 DYNA EXTERN> -163.92818 -463.23134 0.00000 -267.68474 0.00000 DYNA PRESS> 0.00000 -373.69959 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 -402.99246 226.43312 -629.42559 274.23906 DYNA PROP> 21.36187 -400.92181 233.53852 2.07065 500.06530 DYNA INTERN> 87.09453 122.09313 0.00000 34.24133 32.40363 DYNA EXTERN> -171.53422 -467.23817 0.00000 -266.48581 0.00000 DYNA PRESS> 0.00000 -333.37687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.99246 226.43312 -629.42559 274.23906 DYNA PROP> 21.36187 -398.18817 233.53852 4.80429 500.06530 DYNA INTERN> 87.09453 122.09313 0.00000 34.24133 32.40363 DYNA EXTERN> -171.53422 -467.23817 0.00000 -266.48581 0.00000 DYNA PRESS> 0.00000 -333.37687 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 -403.52829 243.23519 -646.76348 294.58849 DYNA PROP> 20.78279 -400.95206 249.97786 2.57622 887.89566 DYNA INTERN> 87.58681 104.62836 0.00000 39.69785 27.28493 DYNA EXTERN> -174.61521 -463.94401 0.00000 -267.40220 0.00000 DYNA PRESS> 0.00000 -591.93044 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 -403.77792 251.33138 -655.10930 304.39400 DYNA PROP> 20.69171 -400.88823 257.85073 2.88969 844.66893 DYNA INTERN> 90.01606 98.64630 0.00000 35.73695 35.57319 DYNA EXTERN> -177.84567 -472.99546 0.00000 -264.24068 0.00000 DYNA PRESS> 0.00000 -563.11262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77792 251.33138 -655.10930 304.39400 DYNA PROP> 20.69171 -404.09796 257.85073 -0.32004 844.66893 DYNA INTERN> 90.01606 98.64630 0.00000 35.73695 35.57319 DYNA EXTERN> -177.84567 -472.99546 0.00000 -264.24068 0.00000 DYNA PRESS> 0.00000 -563.11262 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 -403.21196 247.68250 -650.89446 299.97474 DYNA PROP> 21.66546 -401.00464 254.72778 2.20732 -96.05723 DYNA INTERN> 77.08011 109.89317 0.00000 40.79848 28.96307 DYNA EXTERN> -166.13450 -481.85717 0.00000 -259.63763 0.00000 DYNA PRESS> 0.00000 64.03815 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 -403.54522 239.68446 -643.22968 290.28811 DYNA PROP> 20.60856 -401.01902 246.54448 2.52620 154.60866 DYNA INTERN> 76.93728 120.71932 0.00000 35.04939 37.84202 DYNA EXTERN> -168.41241 -482.74275 0.00000 -262.62253 0.00000 DYNA PRESS> 0.00000 -103.07244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.25406 246.86945 -650.12351 298.99003 AVER PROP> 21.27985 -400.92041 253.87094 2.33365 252.94273 AVER INTERN> 83.16054 109.45572 0.00000 35.22177 33.73014 AVER EXTERN> -171.47949 -475.54100 0.00000 -264.67119 0.00000 AVER PRESS> 0.00000 -168.62848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1822.00000 0.39566 8.79089 9.03383 10.64688 FLUC PROP> 0.64393 0.11945 8.56663 0.41967 264.35722 FLUC INTERN> 6.11567 7.38653 0.00000 5.19800 4.02823 FLUC EXTERN> 6.53988 8.05869 0.00000 3.47011 0.00000 FLUC PRESS> 0.00000 176.23815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23857163E-04 -1.23857163E-04 E AT STEP 0 : -400.85842 -400.85842 CORR. COEFFICIENT : -0.29932814 -0.29932814 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54522 239.68446 -643.22968 290.28811 DYNA PROP> 20.60856 -401.28087 246.54448 2.26435 154.60866 DYNA INTERN> 76.93728 120.71932 0.00000 35.04939 37.84202 DYNA EXTERN> -168.41241 -482.74275 0.00000 -262.62253 0.00000 DYNA PRESS> 0.00000 -103.07244 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 -403.28644 241.52819 -644.81463 292.52109 DYNA PROP> 21.67765 -401.15380 248.79330 2.13264 341.34250 DYNA INTERN> 92.07476 120.24320 0.00000 30.85914 32.51592 DYNA EXTERN> -174.99736 -483.59761 0.00000 -261.91268 0.00000 DYNA PRESS> 0.00000 -227.56167 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 -403.66848 255.24312 -658.91160 309.13161 DYNA PROP> 20.71787 -401.03265 262.10347 2.63583 326.23674 DYNA INTERN> 80.92365 113.89884 0.00000 25.79513 34.92177 DYNA EXTERN> -173.96704 -477.65797 0.00000 -262.82598 0.00000 DYNA PRESS> 0.00000 -217.49116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98978 OLD TEMPERATURE - 309.1316 NEW TEMPERATURE - 302.8429 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -7.3910389 VELOCITY : 5.44043659E-15 8.54032887E-15 1.22854087E-02 ANGULAR MOMENTUM : 58.389873 -298.24900 2.19060769E-10 KINETIC ENERGY : 0.26542512 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.20454 249.70706 -658.91160 302.42673 DYNA PROP> 20.71787 -406.92045 256.56633 2.28409 325.69608 DYNA INTERN> 80.92365 113.89884 0.00000 25.79513 34.92177 DYNA EXTERN> -173.96704 -477.65797 0.00000 -262.82598 0.00000 DYNA PRESS> 0.00000 -217.13072 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 -408.87224 247.87133 -656.74357 300.20343 DYNA PROP> 22.16359 -406.67044 255.07317 2.20180 492.75347 DYNA INTERN> 96.59517 90.98139 0.00000 31.06838 29.64727 DYNA EXTERN> -163.93298 -478.21386 0.00000 -262.88894 0.00000 DYNA PRESS> 0.00000 -328.50232 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 -408.60852 238.71536 -647.32388 289.11440 DYNA PROP> 21.85198 -406.56594 245.92987 2.04259 544.83771 DYNA INTERN> 84.41191 112.25564 0.00000 33.14032 36.36352 DYNA EXTERN> -179.39631 -469.98855 0.00000 -264.11041 0.00000 DYNA PRESS> 0.00000 -363.22514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.60852 238.71536 -647.32388 289.11440 DYNA PROP> 21.85198 -406.89617 245.92987 1.71236 544.83771 DYNA INTERN> 84.41191 112.25564 0.00000 33.14032 36.36352 DYNA EXTERN> -179.39631 -469.98855 0.00000 -264.11041 0.00000 DYNA PRESS> 0.00000 -363.22514 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 -409.42217 249.25782 -658.67998 301.88264 DYNA PROP> 20.04063 -406.50329 255.67154 2.91888 53.83141 DYNA INTERN> 74.34953 99.28678 0.00000 30.80066 38.78029 DYNA EXTERN> -168.37524 -468.38949 0.00000 -265.13251 0.00000 DYNA PRESS> 0.00000 -35.88761 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 -408.91533 249.78552 -658.70084 302.52176 DYNA PROP> 21.17248 -406.47982 256.61892 2.43551 154.98701 DYNA INTERN> 85.12015 100.80521 0.00000 29.85926 33.21488 DYNA EXTERN> -167.79055 -478.06450 0.00000 -261.84530 0.00000 DYNA PRESS> 0.00000 -103.32467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.91533 249.78552 -658.70084 302.52176 DYNA PROP> 21.17248 -407.25718 256.61892 1.65814 154.98701 DYNA INTERN> 85.12015 100.80521 0.00000 29.85926 33.21488 DYNA EXTERN> -167.79055 -478.06450 0.00000 -261.84530 0.00000 DYNA PRESS> 0.00000 -103.32467 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 -408.47736 234.47204 -642.94940 283.97521 DYNA PROP> 22.01495 -406.46221 241.65674 2.01515 339.55856 DYNA INTERN> 88.46194 111.05096 0.00000 34.04606 36.04639 DYNA EXTERN> -170.04904 -477.20784 0.00000 -265.29789 0.00000 DYNA PRESS> 0.00000 -226.37238 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 -409.39010 266.24430 -675.63440 322.45542 DYNA PROP> 20.15982 -406.28781 272.50313 3.10228 423.24532 DYNA INTERN> 75.10013 91.70396 0.00000 33.16387 28.69823 DYNA EXTERN> -165.08927 -477.62173 0.00000 -261.58959 0.00000 DYNA PRESS> 0.00000 -282.16355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.39010 266.24430 -675.63440 322.45542 DYNA PROP> 20.15982 -410.48333 272.50313 -1.09323 423.24532 DYNA INTERN> 75.10013 91.70396 0.00000 33.16387 28.69823 DYNA EXTERN> -165.08927 -477.62173 0.00000 -261.58959 0.00000 DYNA PRESS> 0.00000 -282.16355 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 -408.39707 248.10749 -656.50456 300.48945 DYNA PROP> 20.82190 -406.33001 255.08693 2.06706 258.87627 DYNA INTERN> 83.36447 99.94785 0.00000 37.41676 27.82854 DYNA EXTERN> -178.36096 -467.50607 0.00000 -259.19516 0.00000 DYNA PRESS> 0.00000 -172.58418 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 -408.58277 245.09049 -653.67326 296.83549 DYNA PROP> 21.35490 -406.38152 251.98231 2.20125 263.94558 DYNA INTERN> 86.07675 111.97421 0.00000 35.28429 32.33433 DYNA EXTERN> -175.75254 -486.89388 0.00000 -256.69643 0.00000 DYNA PRESS> 0.00000 -175.96372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.71928 244.96744 -652.68672 296.68645 AVER PROP> 21.26875 -405.39548 251.94108 2.32380 268.12607 AVER INTERN> 83.32138 107.68104 0.00000 33.14970 34.84738 AVER EXTERN> -170.22787 -479.21928 0.00000 -262.23907 0.00000 AVER PRESS> 0.00000 -178.75071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1824.00000 2.17607 9.09889 8.92968 11.01990 FLUC PROP> 0.59951 2.16754 8.91030 0.37646 241.40595 FLUC INTERN> 5.90834 7.30702 0.00000 4.09547 3.98898 FLUC EXTERN> 6.05745 7.71932 0.00000 2.42544 0.00000 FLUC PRESS> 0.00000 160.93730 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.93506684E-03 -4.93506684E-03 E AT STEP 0 : -402.92548 -402.92548 CORR. COEFFICIENT : -0.65725688 -0.65725688 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.58277 245.09049 -653.67326 296.83549 DYNA PROP> 21.35490 -408.01137 251.98231 0.57141 263.94558 DYNA INTERN> 86.07675 111.97421 0.00000 35.28429 32.33433 DYNA EXTERN> -175.75254 -486.89388 0.00000 -256.69643 0.00000 DYNA PRESS> 0.00000 -175.96372 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 -408.94049 254.88115 -663.82164 308.69322 DYNA PROP> 20.75595 -406.28284 261.36972 2.65765 586.79090 DYNA INTERN> 73.65088 108.11715 0.00000 37.55933 30.82478 DYNA EXTERN> -174.99151 -480.09512 0.00000 -258.88714 0.00000 DYNA PRESS> 0.00000 -391.19393 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 -409.01015 248.89970 -657.90985 301.44893 DYNA PROP> 20.55272 -406.46191 255.27136 2.54824 -340.74726 DYNA INTERN> 72.22654 104.82358 0.00000 35.78104 36.41279 DYNA EXTERN> -163.76508 -483.46129 0.00000 -259.92745 0.00000 DYNA PRESS> 0.00000 227.16484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.01015 248.89970 -657.90985 301.44893 DYNA PROP> 20.55272 -409.93159 255.27136 -0.92145 -340.74726 DYNA INTERN> 72.22654 104.82358 0.00000 35.78104 36.41279 DYNA EXTERN> -163.76508 -483.46129 0.00000 -259.92745 0.00000 DYNA PRESS> 0.00000 227.16484 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 -408.54715 246.39891 -654.94606 298.42015 DYNA PROP> 21.38461 -406.50923 253.34730 2.03792 -190.34693 DYNA INTERN> 74.82622 118.79012 0.00000 40.08273 29.50048 DYNA EXTERN> -167.35744 -492.47158 0.00000 -258.31660 0.00000 DYNA PRESS> 0.00000 126.89795 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 -409.17023 229.47148 -638.64171 277.91890 DYNA PROP> 20.27481 -406.48274 236.08159 2.68749 345.25662 DYNA INTERN> 72.38895 119.49319 0.00000 41.79505 35.41397 DYNA EXTERN> -153.01386 -495.67057 0.00000 -259.04845 0.00000 DYNA PRESS> 0.00000 -230.17108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.17023 229.47148 -638.64171 277.91890 DYNA PROP> 20.27481 -406.82655 236.08159 2.34368 345.25662 DYNA INTERN> 72.38895 119.49319 0.00000 41.79505 35.41397 DYNA EXTERN> -153.01386 -495.67057 0.00000 -259.04845 0.00000 DYNA PRESS> 0.00000 -230.17108 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 -409.13550 238.14419 -647.27969 288.42264 DYNA PROP> 21.25854 -406.65472 245.01378 2.48078 557.01119 DYNA INTERN> 84.31250 108.43392 0.00000 42.68145 34.33075 DYNA EXTERN> -165.51220 -483.74895 0.00000 -267.77716 0.00000 DYNA PRESS> 0.00000 -371.34079 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 -408.88003 247.42213 -656.30216 299.65939 DYNA PROP> 21.14746 -406.37794 254.18501 2.50209 136.23675 DYNA INTERN> 88.73709 96.34399 0.00000 35.03128 39.15272 DYNA EXTERN> -170.28145 -481.50013 0.00000 -263.78566 0.00000 DYNA PRESS> 0.00000 -90.82450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.88003 247.42213 -656.30216 299.65939 DYNA PROP> 21.14746 -406.42456 254.18501 2.45547 136.23675 DYNA INTERN> 88.73709 96.34399 0.00000 35.03128 39.15272 DYNA EXTERN> -170.28145 -481.50013 0.00000 -263.78566 0.00000 DYNA PRESS> 0.00000 -90.82450 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 -408.86552 239.63138 -648.49690 290.22381 DYNA PROP> 20.60392 -406.36480 246.36687 2.50072 -235.55582 DYNA INTERN> 71.71895 118.66183 0.00000 32.12974 38.42946 DYNA EXTERN> -167.71133 -477.42282 0.00000 -264.30274 0.00000 DYNA PRESS> 0.00000 157.03721 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 -408.74698 245.49096 -654.23794 297.32051 DYNA PROP> 20.94686 -406.16679 252.30755 2.58019 727.05173 DYNA INTERN> 83.59281 107.19232 0.00000 39.58141 31.70958 DYNA EXTERN> -174.50560 -477.62060 0.00000 -264.18787 0.00000 DYNA PRESS> 0.00000 -484.70115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.74698 245.49096 -654.23794 297.32051 DYNA PROP> 20.94686 -407.13434 252.30755 1.61264 727.05173 DYNA INTERN> 83.59281 107.19232 0.00000 39.58141 31.70958 DYNA EXTERN> -174.50560 -477.62060 0.00000 -264.18787 0.00000 DYNA PRESS> 0.00000 -484.70115 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 -408.87413 244.79168 -653.66581 296.47359 DYNA PROP> 21.10948 -406.15469 251.62845 2.71944 510.46740 DYNA INTERN> 84.77292 100.37788 0.00000 37.76296 34.17866 DYNA EXTERN> -171.74929 -471.43293 0.00000 -267.57601 0.00000 DYNA PRESS> 0.00000 -340.31160 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 -409.19621 251.30619 -660.50240 304.36349 DYNA PROP> 21.03894 -406.34160 258.11650 2.85461 180.62571 DYNA INTERN> 75.34213 115.27487 0.00000 26.67197 33.66271 DYNA EXTERN> -165.61637 -480.13264 0.00000 -265.70507 0.00000 DYNA PRESS> 0.00000 -120.41714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.70386 243.14951 -651.85337 294.48472 AVER PROP> 21.13058 -406.39647 250.06781 2.30739 235.24386 AVER INTERN> 80.61926 109.03075 0.00000 37.42601 33.85047 AVER EXTERN> -169.61902 -479.93721 0.00000 -263.22363 0.00000 AVER PRESS> 0.00000 -156.82924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1826.00000 0.38872 8.41991 8.66619 10.19758 FLUC PROP> 0.62045 0.13241 8.17488 0.40366 291.03023 FLUC INTERN> 6.42763 7.37305 0.00000 4.02670 3.71234 FLUC EXTERN> 7.39327 7.63023 0.00000 3.51195 0.00000 FLUC PRESS> 0.00000 194.02016 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62602538E-04 1.62602538E-04 E AT STEP 0 : -406.47785 -406.47785 CORR. COEFFICIENT : 0.35449491 0.35449491 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19621 251.30619 -660.50240 304.36349 DYNA PROP> 21.03894 -405.47982 258.11650 3.71639 180.62571 DYNA INTERN> 75.34213 115.27487 0.00000 26.67197 33.66271 DYNA EXTERN> -165.61637 -480.13264 0.00000 -265.70507 0.00000 DYNA PRESS> 0.00000 -120.41714 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 -408.74447 238.61527 -647.35974 288.99318 DYNA PROP> 22.11340 -406.46094 245.89637 2.28353 359.15650 DYNA INTERN> 96.44768 99.64634 0.00000 24.71891 37.17052 DYNA EXTERN> -174.81290 -465.34487 0.00000 -265.18541 0.00000 DYNA PRESS> 0.00000 -239.43767 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 -409.24120 256.09358 -665.33477 310.16161 DYNA PROP> 20.81734 -406.42079 262.82400 2.82041 20.52008 DYNA INTERN> 71.49491 102.31234 0.00000 33.18342 33.56659 DYNA EXTERN> -163.36141 -481.78151 0.00000 -260.74911 0.00000 DYNA PRESS> 0.00000 -13.68005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.24120 256.09358 -665.33477 310.16161 DYNA PROP> 20.81734 -405.19440 262.82400 4.04679 20.52008 DYNA INTERN> 71.49491 102.31234 0.00000 33.18342 33.56659 DYNA EXTERN> -163.36141 -481.78151 0.00000 -260.74911 0.00000 DYNA PRESS> 0.00000 -13.68005 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 -408.45648 239.03225 -647.48873 289.49819 DYNA PROP> 21.94717 -406.60874 246.77689 1.84774 461.66987 DYNA INTERN> 85.17923 112.45477 0.00000 26.95884 32.75089 DYNA EXTERN> -173.11923 -467.36719 0.00000 -264.34604 0.00000 DYNA PRESS> 0.00000 -307.77991 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 -409.02784 231.56188 -640.58972 280.45064 DYNA PROP> 21.52390 -406.53686 238.82286 2.49098 -148.78342 DYNA INTERN> 76.74980 115.86944 0.00000 27.56235 38.33583 DYNA EXTERN> -157.44230 -475.46027 0.00000 -266.20458 0.00000 DYNA PRESS> 0.00000 99.18894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.02784 231.56188 -640.58972 280.45064 DYNA PROP> 21.52390 -406.04803 238.82286 2.97981 -148.78342 DYNA INTERN> 76.74980 115.86944 0.00000 27.56235 38.33583 DYNA EXTERN> -157.44230 -475.46027 0.00000 -266.20458 0.00000 DYNA PRESS> 0.00000 99.18894 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 -408.74427 233.27728 -642.02154 282.52820 DYNA PROP> 21.96359 -406.74767 240.71460 1.99659 52.30005 DYNA INTERN> 88.89266 98.66639 0.00000 43.96561 33.20576 DYNA EXTERN> -162.33278 -472.00123 0.00000 -272.41796 0.00000 DYNA PRESS> 0.00000 -34.86670 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 -409.06464 236.28632 -645.35095 286.17252 DYNA PROP> 20.98661 -406.44764 243.14257 2.61700 -34.49357 DYNA INTERN> 73.83293 110.44123 0.00000 35.51387 35.35560 DYNA EXTERN> -154.83164 -476.84176 0.00000 -268.82117 0.00000 DYNA PRESS> 0.00000 22.99571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.06464 236.28632 -645.35095 286.17252 DYNA PROP> 20.98661 -405.88073 243.14257 3.18391 -34.49357 DYNA INTERN> 73.83293 110.44123 0.00000 35.51387 35.35560 DYNA EXTERN> -154.83164 -476.84176 0.00000 -268.82117 0.00000 DYNA PRESS> 0.00000 22.99571 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 -408.78787 238.80735 -647.59522 289.22581 DYNA PROP> 20.95050 -406.50297 245.80660 2.28490 228.73327 DYNA INTERN> 76.76419 104.80465 0.00000 26.72007 43.79948 DYNA EXTERN> -153.12409 -481.94406 0.00000 -264.61546 0.00000 DYNA PRESS> 0.00000 -152.48885 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 -408.83914 264.10967 -672.94881 319.87011 DYNA PROP> 20.96440 -406.20830 270.77416 2.63084 544.46108 DYNA INTERN> 85.43259 91.82668 0.00000 24.87850 34.90022 DYNA EXTERN> -172.76817 -472.83242 0.00000 -264.38619 0.00000 DYNA PRESS> 0.00000 -362.97405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.83914 264.10967 -672.94881 319.87011 DYNA PROP> 20.96440 -403.88861 270.77416 4.95053 544.46108 DYNA INTERN> 85.43259 91.82668 0.00000 24.87850 34.90022 DYNA EXTERN> -172.76817 -472.83242 0.00000 -264.38619 0.00000 DYNA PRESS> 0.00000 -362.97405 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 -409.23469 254.28557 -663.52026 307.97189 DYNA PROP> 20.39563 -406.00922 260.44805 3.22547 -56.21473 DYNA INTERN> 69.23349 101.49214 0.00000 25.92890 34.76761 DYNA EXTERN> -164.98281 -467.90013 0.00000 -262.05945 0.00000 DYNA PRESS> 0.00000 37.47648 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 -408.59438 249.07357 -657.66795 301.65950 DYNA PROP> 20.50501 -406.06139 255.73258 2.53299 593.36434 DYNA INTERN> 82.05634 111.37697 0.00000 38.94552 29.82616 DYNA EXTERN> -186.39624 -469.33831 0.00000 -264.13838 0.00000 DYNA PRESS> 0.00000 -395.57623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.80354 242.74410 -651.54764 293.99371 AVER PROP> 21.45224 -406.43716 249.84768 2.36639 256.96482 AVER INTERN> 82.42899 106.10335 0.00000 32.12831 34.94494 AVER EXTERN> -166.93343 -474.46906 0.00000 -265.75074 0.00000 AVER PRESS> 0.00000 -171.30988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1828.00000 0.45790 8.50540 8.76204 10.30111 FLUC PROP> 0.64765 0.20441 8.25479 0.43731 270.00493 FLUC INTERN> 6.36368 7.03586 0.00000 4.71124 3.85771 FLUC EXTERN> 7.88188 6.52935 0.00000 3.57788 0.00000 FLUC PRESS> 0.00000 180.00328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.15116338E-04 4.15116338E-04 E AT STEP 0 : -406.64492 -406.64492 CORR. COEFFICIENT : 0.58624194 0.58624194 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.59438 249.07357 -657.66795 301.65950 DYNA PROP> 20.50501 -408.90562 255.73258 -0.31124 593.36434 DYNA INTERN> 82.05634 111.37697 0.00000 38.94552 29.82616 DYNA EXTERN> -186.39624 -469.33831 0.00000 -264.13838 0.00000 DYNA PRESS> 0.00000 -395.57623 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 -408.87417 255.33536 -664.20953 309.24331 DYNA PROP> 20.79470 -406.12345 261.80542 2.75072 228.59079 DYNA INTERN> 79.51965 106.45382 0.00000 30.09468 32.78778 DYNA EXTERN> -171.56491 -478.09242 0.00000 -263.40814 0.00000 DYNA PRESS> 0.00000 -152.39386 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 -408.63606 242.87972 -651.51579 294.15797 DYNA PROP> 21.50487 -406.39957 249.81345 2.23649 521.27504 DYNA INTERN> 89.72093 113.26180 0.00000 28.83168 32.88784 DYNA EXTERN> -165.69504 -480.16176 0.00000 -270.36123 0.00000 DYNA PRESS> 0.00000 -347.51669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.63606 242.87972 -651.51579 294.15797 DYNA PROP> 21.50487 -407.63242 249.81345 1.00364 521.27504 DYNA INTERN> 89.72093 113.26180 0.00000 28.83168 32.88784 DYNA EXTERN> -165.69504 -480.16176 0.00000 -270.36123 0.00000 DYNA PRESS> 0.00000 -347.51669 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 -408.49161 248.63964 -657.13125 301.13395 DYNA PROP> 21.54201 -406.63181 255.82727 1.85980 249.82763 DYNA INTERN> 75.63175 117.15364 0.00000 36.44857 30.42252 DYNA EXTERN> -166.07928 -480.34295 0.00000 -270.36550 0.00000 DYNA PRESS> 0.00000 -166.55175 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 -408.29057 226.13864 -634.42921 273.88241 DYNA PROP> 21.80060 -406.52044 233.44762 1.77013 302.90894 DYNA INTERN> 86.70669 112.51088 0.00000 35.24690 42.16170 DYNA EXTERN> -161.90048 -481.73034 0.00000 -267.42457 0.00000 DYNA PRESS> 0.00000 -201.93930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.29057 226.13864 -634.42921 273.88241 DYNA PROP> 21.80060 -405.53593 233.44762 2.75464 302.90894 DYNA INTERN> 86.70669 112.51088 0.00000 35.24690 42.16170 DYNA EXTERN> -161.90048 -481.73034 0.00000 -267.42457 0.00000 DYNA PRESS> 0.00000 -201.93930 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 -409.52977 264.14264 -673.67241 319.91004 DYNA PROP> 20.07141 -406.44624 270.35278 3.08353 217.37308 DYNA INTERN> 69.48270 107.32383 0.00000 36.92466 30.90300 DYNA EXTERN> -171.98683 -479.40144 0.00000 -266.91833 0.00000 DYNA PRESS> 0.00000 -144.91538 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 -408.86732 247.83322 -656.70054 300.15728 DYNA PROP> 21.21000 -406.33483 254.51059 2.53250 351.68497 DYNA INTERN> 79.00052 95.64320 0.00000 40.95960 42.99791 DYNA EXTERN> -175.87587 -469.55169 0.00000 -269.87421 0.00000 DYNA PRESS> 0.00000 -234.45665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.86732 247.83322 -656.70054 300.15728 DYNA PROP> 21.21000 -405.42444 254.51059 3.44288 351.68497 DYNA INTERN> 79.00052 95.64320 0.00000 40.95960 42.99791 DYNA EXTERN> -175.87587 -469.55169 0.00000 -269.87421 0.00000 DYNA PRESS> 0.00000 -234.45665 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 -409.03001 241.78169 -650.81170 292.82811 DYNA PROP> 20.36043 -406.24791 248.21514 2.78210 -104.58569 DYNA INTERN> 70.27462 98.23992 0.00000 36.65581 40.48152 DYNA EXTERN> -162.96942 -464.81676 0.00000 -268.67738 0.00000 DYNA PRESS> 0.00000 69.72379 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 -408.61243 245.39921 -654.01163 297.20938 DYNA PROP> 21.66820 -406.15205 252.39414 2.46037 -98.67717 DYNA INTERN> 84.69522 98.60501 0.00000 35.91622 35.34244 DYNA EXTERN> -167.26352 -477.85654 0.00000 -263.45047 0.00000 DYNA PRESS> 0.00000 65.78478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.61243 245.39921 -654.01163 297.20938 DYNA PROP> 21.66820 -404.92351 252.39414 3.68891 -98.67717 DYNA INTERN> 84.69522 98.60501 0.00000 35.91622 35.34244 DYNA EXTERN> -167.26352 -477.85654 0.00000 -263.45047 0.00000 DYNA PRESS> 0.00000 65.78478 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 -409.03699 238.60366 -647.64066 288.97912 DYNA PROP> 21.43994 -406.42391 245.58149 2.61309 262.44764 DYNA INTERN> 77.52599 107.49152 0.00000 34.42262 36.34579 DYNA EXTERN> -155.23515 -479.95325 0.00000 -268.23818 0.00000 DYNA PRESS> 0.00000 -174.96509 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 -409.19648 240.81701 -650.01348 291.65976 DYNA PROP> 21.16640 -406.66302 247.92785 2.53345 141.74612 DYNA INTERN> 80.97866 111.93716 0.00000 35.73358 43.77836 DYNA EXTERN> -177.92566 -477.98081 0.00000 -266.53478 0.00000 DYNA PRESS> 0.00000 -94.49741 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.69691 241.88574 -650.58265 292.95413 AVER PROP> 21.32234 -406.37299 248.85290 2.32392 247.21711 AVER INTERN> 82.74547 105.69720 0.00000 35.15284 36.83469 AVER EXTERN> -168.25517 -475.15196 0.00000 -267.60573 0.00000 AVER PRESS> 0.00000 -164.81141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1830.00000 0.38615 7.73677 7.97724 9.37020 FLUC PROP> 0.60591 0.16647 7.52152 0.37321 254.49751 FLUC INTERN> 6.09347 7.01755 0.00000 4.09759 4.23388 FLUC EXTERN> 6.71474 6.07666 0.00000 2.67652 0.00000 FLUC PRESS> 0.00000 169.66501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24429425E-04 -2.24429425E-04 E AT STEP 0 : -406.26067 -406.26067 CORR. COEFFICIENT : -0.38917682 -0.38917682 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19648 240.81701 -650.01348 291.65976 DYNA PROP> 21.16640 -404.91892 247.92785 4.27756 141.74612 DYNA INTERN> 80.97866 111.93716 0.00000 35.73358 43.77836 DYNA EXTERN> -177.92566 -477.98081 0.00000 -266.53478 0.00000 DYNA PRESS> 0.00000 -94.49741 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 -408.91895 240.91193 -649.83088 291.77473 DYNA PROP> 21.34489 -406.71305 248.05637 2.20590 -82.78686 DYNA INTERN> 76.95534 111.99070 0.00000 34.01829 38.85203 DYNA EXTERN> -162.29158 -480.66921 0.00000 -268.68644 0.00000 DYNA PRESS> 0.00000 55.19124 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 -408.56988 240.52115 -649.09103 291.30144 DYNA PROP> 21.44821 -406.53465 247.78516 2.03524 589.31762 DYNA INTERN> 91.07584 108.97320 0.00000 30.41709 33.51474 DYNA EXTERN> -175.03156 -472.76288 0.00000 -265.27746 0.00000 DYNA PRESS> 0.00000 -392.87842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.56988 240.52115 -649.09103 291.30144 DYNA PROP> 21.44821 -405.43955 247.78516 3.13033 589.31762 DYNA INTERN> 91.07584 108.97320 0.00000 30.41709 33.51474 DYNA EXTERN> -175.03156 -472.76288 0.00000 -265.27746 0.00000 DYNA PRESS> 0.00000 -392.87842 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 -408.35954 227.93276 -636.29230 276.05531 DYNA PROP> 22.22931 -406.55831 235.43084 1.80123 199.51703 DYNA INTERN> 85.51751 124.95438 0.00000 34.68564 39.16842 DYNA EXTERN> -175.55349 -481.75377 0.00000 -263.31100 0.00000 DYNA PRESS> 0.00000 -133.01135 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 -408.89501 249.28921 -658.18423 301.92067 DYNA PROP> 21.51115 -406.43463 256.27678 2.46039 227.69285 DYNA INTERN> 83.44783 97.94260 0.00000 35.96705 46.28143 DYNA EXTERN> -169.65217 -487.54433 0.00000 -264.62664 0.00000 DYNA PRESS> 0.00000 -151.79524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.89501 249.28921 -658.18423 301.92067 DYNA PROP> 21.51115 -406.28714 256.27678 2.60788 227.69285 DYNA INTERN> 83.44783 97.94260 0.00000 35.96705 46.28143 DYNA EXTERN> -169.65217 -487.54433 0.00000 -264.62664 0.00000 DYNA PRESS> 0.00000 -151.79524 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 -408.94079 240.89289 -649.83368 291.75166 DYNA PROP> 21.47744 -406.49792 247.98781 2.44287 303.78754 DYNA INTERN> 83.02651 120.46404 0.00000 30.33465 34.56752 DYNA EXTERN> -173.00550 -480.22642 0.00000 -264.99447 0.00000 DYNA PRESS> 0.00000 -202.52502 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 -408.46469 233.41355 -641.87824 282.69324 DYNA PROP> 22.20396 -406.45738 240.93581 2.00731 454.88777 DYNA INTERN> 93.77241 100.34534 0.00000 30.54555 36.48288 DYNA EXTERN> -157.86785 -482.14053 0.00000 -263.01604 0.00000 DYNA PRESS> 0.00000 -303.25851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.46469 233.41355 -641.87824 282.69324 DYNA PROP> 22.20396 -407.86818 240.93581 0.59651 454.88777 DYNA INTERN> 93.77241 100.34534 0.00000 30.54555 36.48288 DYNA EXTERN> -157.86785 -482.14053 0.00000 -263.01604 0.00000 DYNA PRESS> 0.00000 -303.25851 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 -409.01690 242.78468 -651.80158 294.04286 DYNA PROP> 21.82291 -406.69384 249.97577 2.32306 239.17096 DYNA INTERN> 74.47110 117.20231 0.00000 36.94633 32.01893 DYNA EXTERN> -166.73555 -476.21821 0.00000 -269.48650 0.00000 DYNA PRESS> 0.00000 -159.44731 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 -408.85252 237.79211 -646.64463 287.99623 DYNA PROP> 21.59221 -406.60611 245.06062 2.24641 97.77503 DYNA INTERN> 78.31282 114.07160 0.00000 33.50158 39.04314 DYNA EXTERN> -172.25678 -468.56134 0.00000 -270.75564 0.00000 DYNA PRESS> 0.00000 -65.18335 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.85252 237.79211 -646.64463 287.99623 DYNA PROP> 21.59221 -405.99933 245.06062 2.85319 97.77503 DYNA INTERN> 78.31282 114.07160 0.00000 33.50158 39.04314 DYNA EXTERN> -172.25678 -468.56134 0.00000 -270.75564 0.00000 DYNA PRESS> 0.00000 -65.18335 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 -408.56849 231.86009 -640.42858 280.81181 DYNA PROP> 21.84952 -406.74100 239.29378 1.82749 407.94813 DYNA INTERN> 89.12730 114.06807 0.00000 38.36000 37.65768 DYNA EXTERN> -177.19198 -470.61376 0.00000 -271.83589 0.00000 DYNA PRESS> 0.00000 -271.96542 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 -409.73366 254.23800 -663.97166 307.91428 DYNA PROP> 19.84771 -406.64500 260.41174 3.08866 682.39865 DYNA INTERN> 73.52687 104.95999 0.00000 33.90697 36.43815 DYNA EXTERN> -166.45980 -475.73097 0.00000 -270.61288 0.00000 DYNA PRESS> 0.00000 -454.93244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.92763 240.83006 -649.75769 291.67557 AVER PROP> 21.45724 -406.57173 247.90115 2.35589 251.68663 AVER INTERN> 83.08733 106.96652 0.00000 35.34278 37.83572 AVER EXTERN> -167.22596 -478.84113 0.00000 -266.92295 0.00000 AVER PRESS> 0.00000 -167.79109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1832.00000 0.31632 8.05245 8.23136 9.75253 FLUC PROP> 0.52461 0.11715 7.88081 0.32209 285.34148 FLUC INTERN> 5.97793 6.79548 0.00000 3.64684 4.12872 FLUC EXTERN> 6.57006 6.68757 0.00000 3.08617 0.00000 FLUC PRESS> 0.00000 190.22765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.80214473E-05 -4.80214473E-05 E AT STEP 0 : -406.54770 -406.54770 CORR. COEFFICIENT : -0.11832745 -0.11832745 VELOCITIES HAVE BEEN SCALED - 1.03845 OLD TEMPERATURE - 307.9143 NEW TEMPERATURE - 332.0466 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4170794 VELOCITY : -5.53664929E-16 3.84490305E-14 3.75343580E-03 ANGULAR MOMENTUM : -333.96329 220.57980 3.53922572E-10 KINETIC ENERGY : 2.47754067E-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> 916000 1832.00000 -390.02204 273.94963 -663.97166 331.78754 DYNA PROP> 19.84771 -387.96443 280.13171 2.05761 685.37267 DYNA INTERN> 73.52687 104.95999 0.00000 33.90697 36.43815 DYNA EXTERN> -166.45980 -475.73097 0.00000 -270.61288 0.00000 DYNA PRESS> 0.00000 -456.91511 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 -388.52030 251.66287 -640.18317 304.79547 DYNA PROP> 21.92467 -386.43285 259.43850 2.08744 160.23220 DYNA INTERN> 87.51659 118.41330 0.00000 36.90852 33.13119 DYNA EXTERN> -171.03605 -479.54191 0.00000 -265.57481 0.00000 DYNA PRESS> 0.00000 -106.82147 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 -388.29598 236.82676 -625.12274 286.82707 DYNA PROP> 22.83435 -386.13771 244.80455 2.15827 139.62493 DYNA INTERN> 82.75341 115.39557 0.00000 45.33340 43.16405 DYNA EXTERN> -172.68778 -471.76602 0.00000 -267.31537 0.00000 DYNA PRESS> 0.00000 -93.08328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97992 OLD TEMPERATURE - 286.8271 NEW TEMPERATURE - 275.4219 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4172243 VELOCITY : -3.70882901E-15 -8.87379046E-16 6.54735175E-05 ANGULAR MOMENTUM : 27.336489 19.357590 -5.19361986E-11 KINETIC ENERGY : 7.53865999E-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> 916200 1832.40000 -397.71472 227.40802 -625.12274 275.41979 DYNA PROP> 22.83435 -395.05291 235.38358 2.66181 138.45378 DYNA INTERN> 82.75341 115.39557 0.00000 45.33340 43.16405 DYNA EXTERN> -172.68778 -471.76602 0.00000 -267.31537 0.00000 DYNA PRESS> 0.00000 -92.30252 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 -397.92934 248.96678 -646.89612 301.53017 DYNA PROP> 22.52454 -395.71256 256.63174 2.21677 456.96800 DYNA INTERN> 96.33640 108.54615 0.00000 37.42412 35.14544 DYNA EXTERN> -174.23666 -487.35812 0.00000 -262.75345 0.00000 DYNA PRESS> 0.00000 -304.64533 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 -397.79477 231.25235 -629.04712 280.07576 DYNA PROP> 22.45638 -395.69538 239.21627 2.09939 312.14919 DYNA INTERN> 87.13237 119.39151 0.00000 38.92541 40.00359 DYNA EXTERN> -171.32305 -482.86454 0.00000 -260.31241 0.00000 DYNA PRESS> 0.00000 -208.09946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.79477 231.25235 -629.04712 280.07576 DYNA PROP> 22.45638 -394.93777 239.21627 2.85700 312.14919 DYNA INTERN> 87.13237 119.39151 0.00000 38.92541 40.00359 DYNA EXTERN> -171.32305 -482.86454 0.00000 -260.31241 0.00000 DYNA PRESS> 0.00000 -208.09946 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 -397.99401 238.44160 -636.43561 288.78284 DYNA PROP> 22.67695 -396.06727 246.62790 1.92674 -53.67305 DYNA INTERN> 84.49135 129.22197 0.00000 37.61997 31.81083 DYNA EXTERN> -177.60977 -479.71689 0.00000 -262.25308 0.00000 DYNA PRESS> 0.00000 35.78203 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 -398.50111 241.69708 -640.19819 292.72564 DYNA PROP> 22.60477 -395.88896 249.31491 2.61215 136.83516 DYNA INTERN> 100.10636 103.28020 0.00000 37.35222 31.06871 DYNA EXTERN> -177.24463 -469.46507 0.00000 -265.29598 0.00000 DYNA PRESS> 0.00000 -91.22344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.50111 241.69708 -640.19819 292.72564 DYNA PROP> 22.60477 -396.11517 249.31491 2.38594 136.83516 DYNA INTERN> 100.10636 103.28020 0.00000 37.35222 31.06871 DYNA EXTERN> -177.24463 -469.46507 0.00000 -265.29598 0.00000 DYNA PRESS> 0.00000 -91.22344 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 -397.33060 233.83097 -631.16156 283.19878 DYNA PROP> 23.87814 -395.84305 242.22424 1.48754 317.57462 DYNA INTERN> 104.25212 97.79905 0.00000 37.88747 36.49769 DYNA EXTERN> -166.27975 -476.37898 0.00000 -264.93916 0.00000 DYNA PRESS> 0.00000 -211.71641 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 -398.26074 250.62251 -648.88324 303.53546 DYNA PROP> 21.85955 -395.64671 257.96796 2.61403 727.67181 DYNA INTERN> 78.14376 109.68634 0.00000 38.42912 38.54584 DYNA EXTERN> -176.39460 -472.72801 0.00000 -264.56568 0.00000 DYNA PRESS> 0.00000 -485.11454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.26074 250.62251 -648.88324 303.53546 DYNA PROP> 21.85955 -395.71456 257.96796 2.54617 727.67181 DYNA INTERN> 78.14376 109.68634 0.00000 38.42912 38.54584 DYNA EXTERN> -176.39460 -472.72801 0.00000 -264.56568 0.00000 DYNA PRESS> 0.00000 -485.11454 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 -397.85435 250.57584 -648.43018 303.47893 DYNA PROP> 22.39482 -395.58246 258.20746 2.27189 412.59014 DYNA INTERN> 79.97314 124.86258 0.00000 29.18679 33.42465 DYNA EXTERN> -173.79011 -476.81842 0.00000 -265.26882 0.00000 DYNA PRESS> 0.00000 -275.06009 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 -398.18246 257.37068 -655.55314 311.70834 DYNA PROP> 22.58754 -395.61305 264.90003 2.56941 -68.80405 DYNA INTERN> 84.66547 99.99071 0.00000 32.31114 35.15822 DYNA EXTERN> -157.35273 -486.65311 0.00000 -263.67284 0.00000 DYNA PRESS> 0.00000 45.86937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.35902 247.43048 -643.78950 299.66951 AVER PROP> 22.00944 -393.85587 254.94142 2.50315 246.65303 AVER INTERN> 86.07193 110.53065 0.00000 36.37729 36.39490 AVER EXTERN> -170.75145 -477.56598 0.00000 -264.84685 0.00000 AVER PRESS> 0.00000 -164.43536 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1834.00000 3.77269 9.57245 9.54062 11.59344 FLUC PROP> 0.77257 3.73506 9.28341 0.49411 291.34172 FLUC INTERN> 7.00172 6.97251 0.00000 4.29360 4.04455 FLUC EXTERN> 6.49010 5.57570 0.00000 2.93870 0.00000 FLUC PRESS> 0.00000 194.22781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.83749314E-03 -8.83749314E-03 E AT STEP 0 : -389.43270 -389.43270 CORR. COEFFICIENT : -0.68303095 -0.68303095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.18246 257.37068 -655.55314 311.70834 DYNA PROP> 22.58754 -397.65205 264.90003 0.53041 -68.80405 DYNA INTERN> 84.66547 99.99071 0.00000 32.31114 35.15822 DYNA EXTERN> -157.35273 -486.65311 0.00000 -263.67284 0.00000 DYNA PRESS> 0.00000 45.86937 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 -398.10402 246.31183 -644.41585 298.31469 DYNA PROP> 22.09302 -395.75876 254.02822 2.34526 376.97987 DYNA INTERN> 92.20272 107.07941 0.00000 37.76484 33.20212 DYNA EXTERN> -174.44308 -474.26828 0.00000 -265.95358 0.00000 DYNA PRESS> 0.00000 -251.31991 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 -399.12590 247.53682 -646.66273 299.79831 DYNA PROP> 20.68120 -395.60438 254.16850 3.52153 299.75804 DYNA INTERN> 77.41469 124.81879 0.00000 25.42238 41.26553 DYNA EXTERN> -163.97268 -490.29132 0.00000 -261.32011 0.00000 DYNA PRESS> 0.00000 -199.83869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.12590 247.53682 -646.66273 299.79831 DYNA PROP> 20.68120 -398.36655 254.16850 0.75935 299.75804 DYNA INTERN> 77.41469 124.81879 0.00000 25.42238 41.26553 DYNA EXTERN> -163.97268 -490.29132 0.00000 -261.32011 0.00000 DYNA PRESS> 0.00000 -199.83869 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 -397.52660 240.23951 -637.76611 290.96034 DYNA PROP> 23.77190 -395.70978 248.46777 1.81682 -73.19696 DYNA INTERN> 93.13943 110.69807 0.00000 35.56530 39.20956 DYNA EXTERN> -166.18019 -488.12711 0.00000 -262.07116 0.00000 DYNA PRESS> 0.00000 48.79798 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 -398.85484 248.60583 -647.46067 301.09301 DYNA PROP> 21.59996 -395.86105 255.86311 2.99380 169.43708 DYNA INTERN> 80.93124 108.64000 0.00000 33.62570 44.57509 DYNA EXTERN> -167.38527 -483.69766 0.00000 -264.14977 0.00000 DYNA PRESS> 0.00000 -112.95805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99250 OLD TEMPERATURE - 301.0930 NEW TEMPERATURE - 296.5937 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3424147 VELOCITY : 1.26442676E-14 7.73969277E-15 1.20504508E-03 ANGULAR MOMENTUM : 20.527068 77.496841 -7.02700183E-12 KINETIC ENERGY : 2.55369718E-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> 917400 1834.80000 -402.57914 244.88153 -647.46067 296.58241 DYNA PROP> 21.59996 -400.16000 252.13817 2.41914 169.01755 DYNA INTERN> 80.93124 108.64000 0.00000 33.62570 44.57509 DYNA EXTERN> -167.38527 -483.69766 0.00000 -264.14977 0.00000 DYNA PRESS> 0.00000 -112.67836 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 -401.76692 248.92429 -650.69121 301.47870 DYNA PROP> 22.94805 -399.62337 256.79738 2.14355 179.21424 DYNA INTERN> 86.54436 112.68550 0.00000 36.53771 36.84779 DYNA EXTERN> -173.90386 -481.60415 0.00000 -267.79854 0.00000 DYNA PRESS> 0.00000 -119.47616 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 -402.55098 266.19358 -668.74457 322.39400 DYNA PROP> 21.18711 -399.37597 272.99720 3.17501 533.91821 DYNA INTERN> 83.58884 100.74800 0.00000 33.05236 30.26692 DYNA EXTERN> -166.61794 -485.83468 0.00000 -263.94806 0.00000 DYNA PRESS> 0.00000 -355.94548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.55098 266.19358 -668.74457 322.39400 DYNA PROP> 21.18711 -400.46619 272.99720 2.08479 533.91821 DYNA INTERN> 83.58884 100.74800 0.00000 33.05236 30.26692 DYNA EXTERN> -166.61794 -485.83468 0.00000 -263.94806 0.00000 DYNA PRESS> 0.00000 -355.94548 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 -401.62078 239.94688 -641.56765 290.60592 DYNA PROP> 21.94742 -399.48811 247.70519 2.13266 137.00298 DYNA INTERN> 84.14293 114.86570 0.00000 32.25280 39.42961 DYNA EXTERN> -174.94075 -476.17070 0.00000 -261.14726 0.00000 DYNA PRESS> 0.00000 -91.33532 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 -402.09016 247.52859 -649.61875 299.78833 DYNA PROP> 22.08243 -399.53632 254.94553 2.55384 195.25033 DYNA INTERN> 79.52838 117.91875 0.00000 37.07603 40.65356 DYNA EXTERN> -175.33311 -484.45714 0.00000 -265.00523 0.00000 DYNA PRESS> 0.00000 -130.16688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.09016 247.52859 -649.61875 299.78833 DYNA PROP> 22.08243 -402.16190 254.94553 -0.07173 195.25033 DYNA INTERN> 79.52838 117.91875 0.00000 37.07603 40.65356 DYNA EXTERN> -175.33311 -484.45714 0.00000 -265.00523 0.00000 DYNA PRESS> 0.00000 -130.16688 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 -401.85279 256.53952 -658.39231 310.70170 DYNA PROP> 22.34657 -399.44714 264.23463 2.40565 381.58144 DYNA INTERN> 90.99452 99.47310 0.00000 34.61279 36.90572 DYNA EXTERN> -160.54008 -496.45544 0.00000 -263.38291 0.00000 DYNA PRESS> 0.00000 -254.38762 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 -402.62868 249.31418 -651.94285 301.95090 DYNA PROP> 20.76756 -399.46606 256.20675 3.16262 214.27660 DYNA INTERN> 75.68063 107.05114 0.00000 42.10157 36.71407 DYNA EXTERN> -163.32373 -488.14559 0.00000 -262.02094 0.00000 DYNA PRESS> 0.00000 -142.85106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.48212 247.47375 -647.95587 299.72192 AVER PROP> 22.08222 -397.96842 255.01247 2.51369 247.77379 AVER INTERN> 85.25770 110.98603 0.00000 35.75843 35.92000 AVER EXTERN> -168.19388 -484.31013 0.00000 -263.37401 0.00000 AVER PRESS> 0.00000 -165.18253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1836.00000 1.90281 8.99121 9.32616 10.88949 FLUC PROP> 0.71624 1.85996 8.73621 0.48650 279.54084 FLUC INTERN> 6.58862 7.22451 0.00000 4.65577 4.14957 FLUC EXTERN> 6.23154 6.74192 0.00000 2.40569 0.00000 FLUC PRESS> 0.00000 186.36056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.38883208E-03 -5.38883208E-03 E AT STEP 0 : -395.27131 -395.27131 CORR. COEFFICIENT : -0.83637460 -0.83637460 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.62868 249.31418 -651.94285 301.95090 DYNA PROP> 20.76756 -401.29773 256.20675 1.33095 214.27660 DYNA INTERN> 75.68063 107.05114 0.00000 42.10157 36.71407 DYNA EXTERN> -163.32373 -488.14559 0.00000 -262.02094 0.00000 DYNA PRESS> 0.00000 -142.85106 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 -401.78456 240.11167 -641.89623 290.80551 DYNA PROP> 22.75269 -399.57943 248.13153 2.20514 355.02759 DYNA INTERN> 91.43905 113.40485 0.00000 33.18890 33.48821 DYNA EXTERN> -173.24331 -478.11355 0.00000 -262.06037 0.00000 DYNA PRESS> 0.00000 -236.68506 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 -402.31137 257.33848 -659.64985 311.66935 DYNA PROP> 21.70849 -399.44552 264.56024 2.86586 -168.00210 DYNA INTERN> 82.43838 104.49736 0.00000 36.53422 35.69631 DYNA EXTERN> -169.09583 -488.15234 0.00000 -261.56795 0.00000 DYNA PRESS> 0.00000 112.00140 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> 918200 1836.40000 -402.31137 257.33848 -659.64985 311.66935 DYNA PROP> 21.70849 -399.26739 264.56024 3.04398 -168.00210 DYNA INTERN> 82.43838 104.49736 0.00000 36.53422 35.69631 DYNA EXTERN> -169.09583 -488.15234 0.00000 -261.56795 0.00000 DYNA PRESS> 0.00000 112.00140 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 -402.43604 248.35305 -650.78909 300.78686 DYNA PROP> 21.29739 -399.31450 255.51582 3.12155 300.35366 DYNA INTERN> 77.41954 114.77143 0.00000 29.91668 31.73931 DYNA EXTERN> -165.02754 -478.07719 0.00000 -261.53133 0.00000 DYNA PRESS> 0.00000 -200.23578 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 -402.22361 241.51711 -643.74072 292.50767 DYNA PROP> 21.47973 -399.35141 248.73644 2.87220 -326.03490 DYNA INTERN> 86.57557 107.14311 0.00000 33.84332 27.85708 DYNA EXTERN> -163.41570 -475.08328 0.00000 -260.66082 0.00000 DYNA PRESS> 0.00000 217.35660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.22361 241.51711 -643.74072 292.50767 DYNA PROP> 21.47973 -398.57447 248.73644 3.64914 -326.03490 DYNA INTERN> 86.57557 107.14311 0.00000 33.84332 27.85708 DYNA EXTERN> -163.41570 -475.08328 0.00000 -260.66082 0.00000 DYNA PRESS> 0.00000 217.35660 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 -402.15434 238.25034 -640.40468 288.55120 DYNA PROP> 21.85782 -399.66844 245.71702 2.48590 479.25621 DYNA INTERN> 83.59421 115.69412 0.00000 40.34280 28.77445 DYNA EXTERN> -176.42572 -465.03434 0.00000 -267.35019 0.00000 DYNA PRESS> 0.00000 -319.50414 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 -402.31751 243.32231 -645.63982 294.69400 DYNA PROP> 22.21046 -399.75152 250.63149 2.56599 104.69062 DYNA INTERN> 86.81731 105.03605 0.00000 35.36095 29.36378 DYNA EXTERN> -163.00145 -468.79352 0.00000 -270.42294 0.00000 DYNA PRESS> 0.00000 -69.79375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.31751 243.32231 -645.63982 294.69400 DYNA PROP> 22.21046 -402.88693 250.63149 -0.56942 104.69062 DYNA INTERN> 86.81731 105.03605 0.00000 35.36095 29.36378 DYNA EXTERN> -163.00145 -468.79352 0.00000 -270.42294 0.00000 DYNA PRESS> 0.00000 -69.79375 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 -402.53037 251.59159 -654.12196 304.70914 DYNA PROP> 21.11600 -399.77306 258.68109 2.75730 -39.92548 DYNA INTERN> 80.17516 103.01642 0.00000 39.75338 32.84734 DYNA EXTERN> -166.45762 -476.25089 0.00000 -267.20574 0.00000 DYNA PRESS> 0.00000 26.61698 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 -402.37297 236.29176 -638.66473 286.17912 DYNA PROP> 21.53610 -399.91958 243.73954 2.45339 43.55001 DYNA INTERN> 82.24443 120.93491 0.00000 33.41502 24.19994 DYNA EXTERN> -171.69301 -457.95616 0.00000 -269.80987 0.00000 DYNA PRESS> 0.00000 -29.03334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.37297 236.29176 -638.66473 286.17912 DYNA PROP> 21.53610 -399.33060 243.73954 3.04237 43.55001 DYNA INTERN> 82.24443 120.93491 0.00000 33.41502 24.19994 DYNA EXTERN> -171.69301 -457.95616 0.00000 -269.80987 0.00000 DYNA PRESS> 0.00000 -29.03334 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 -402.02549 236.83512 -638.86061 286.83719 DYNA PROP> 21.24270 -399.76764 244.25970 2.25784 508.45445 DYNA INTERN> 74.62430 129.27314 0.00000 34.40028 33.76536 DYNA EXTERN> -164.84365 -476.43067 0.00000 -269.64937 0.00000 DYNA PRESS> 0.00000 -338.96964 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 -401.99784 235.76486 -637.76270 285.54097 DYNA PROP> 21.44873 -399.32051 242.73649 2.67733 251.98064 DYNA INTERN> 82.64270 108.83039 0.00000 39.07231 36.19582 DYNA EXTERN> -165.02114 -475.94532 0.00000 -263.53745 0.00000 DYNA PRESS> 0.00000 -167.98709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.11740 245.32429 -647.44169 297.11865 AVER PROP> 21.98235 -399.62644 252.79703 2.49096 274.54287 AVER INTERN> 86.15516 109.21836 0.00000 34.75297 33.47142 AVER EXTERN> -168.33133 -476.68051 0.00000 -266.02777 0.00000 AVER PRESS> 0.00000 -183.02858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1838.00000 0.42851 8.86213 9.13044 10.73316 FLUC PROP> 0.67239 0.15847 8.62192 0.44404 252.14798 FLUC INTERN> 6.66227 7.08449 0.00000 3.84265 4.06658 FLUC EXTERN> 6.19601 8.19124 0.00000 3.73608 0.00000 FLUC PRESS> 0.00000 168.09865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.75742371E-04 -2.75742371E-04 E AT STEP 0 : -399.48844 -399.48844 CORR. COEFFICIENT : -0.50229622 -0.50229622 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99784 235.76486 -637.76270 285.54097 DYNA PROP> 21.44873 -399.79551 242.73649 2.20233 251.98064 DYNA INTERN> 82.64270 108.83039 0.00000 39.07231 36.19582 DYNA EXTERN> -165.02114 -475.94532 0.00000 -263.53745 0.00000 DYNA PRESS> 0.00000 -167.98709 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 -401.97139 247.03538 -649.00677 299.19099 DYNA PROP> 21.29715 -399.30211 254.01017 2.66928 161.53531 DYNA INTERN> 77.92796 110.61972 0.00000 28.63778 32.86109 DYNA EXTERN> -160.32629 -473.63371 0.00000 -265.09332 0.00000 DYNA PRESS> 0.00000 -107.69021 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 -402.04926 251.94724 -653.99650 305.13987 DYNA PROP> 21.48451 -399.27138 258.92684 2.77788 127.94582 DYNA INTERN> 79.81995 112.64053 0.00000 28.26765 35.75740 DYNA EXTERN> -172.42938 -478.02678 0.00000 -260.02588 0.00000 DYNA PRESS> 0.00000 -85.29721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04926 251.94724 -653.99650 305.13987 DYNA PROP> 21.48451 -400.13199 258.92684 1.91726 127.94582 DYNA INTERN> 79.81995 112.64053 0.00000 28.26765 35.75740 DYNA EXTERN> -172.42938 -478.02678 0.00000 -260.02588 0.00000 DYNA PRESS> 0.00000 -85.29721 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 -401.60919 245.98365 -647.59284 297.91721 DYNA PROP> 22.07794 -399.10009 253.28615 2.50910 -292.35445 DYNA INTERN> 81.37031 117.35839 0.00000 34.05556 32.93311 DYNA EXTERN> -169.33105 -483.58490 0.00000 -260.39425 0.00000 DYNA PRESS> 0.00000 194.90297 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 -402.38708 251.06451 -653.45159 304.07078 DYNA PROP> 20.83442 -399.20423 257.77745 3.18285 173.51509 DYNA INTERN> 85.68790 97.60891 0.00000 38.42342 35.75337 DYNA EXTERN> -171.87107 -474.59882 0.00000 -264.45530 0.00000 DYNA PRESS> 0.00000 -115.67673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.38708 251.06451 -653.45159 304.07078 DYNA PROP> 20.83442 -400.96839 257.77745 1.41869 173.51509 DYNA INTERN> 85.68790 97.60891 0.00000 38.42342 35.75337 DYNA EXTERN> -171.87107 -474.59882 0.00000 -264.45530 0.00000 DYNA PRESS> 0.00000 -115.67673 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 -402.06450 251.36305 -653.42755 304.43235 DYNA PROP> 21.89121 -399.52334 258.77016 2.54116 -153.58713 DYNA INTERN> 78.61536 113.88475 0.00000 30.28637 32.38706 DYNA EXTERN> -159.92460 -482.29900 0.00000 -266.37750 0.00000 DYNA PRESS> 0.00000 102.39142 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 -402.28018 242.92601 -645.20619 294.21403 DYNA PROP> 21.30592 -399.57067 250.00231 2.70951 297.28531 DYNA INTERN> 77.57540 115.85501 0.00000 30.35082 36.45718 DYNA EXTERN> -165.73067 -475.48918 0.00000 -264.22474 0.00000 DYNA PRESS> 0.00000 -198.19020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.28018 242.92601 -645.20619 294.21403 DYNA PROP> 21.30592 -399.57262 250.00231 2.70756 297.28531 DYNA INTERN> 77.57540 115.85501 0.00000 30.35082 36.45718 DYNA EXTERN> -165.73067 -475.48918 0.00000 -264.22474 0.00000 DYNA PRESS> 0.00000 -198.19020 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 -401.96416 253.10379 -655.06795 306.54061 DYNA PROP> 21.68790 -399.64588 260.47025 2.31828 204.92263 DYNA INTERN> 77.25950 117.14317 0.00000 34.15270 31.42007 DYNA EXTERN> -178.89293 -472.76528 0.00000 -263.38518 0.00000 DYNA PRESS> 0.00000 -136.61509 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 -402.25429 249.59301 -651.84731 302.28861 DYNA PROP> 21.01027 -399.47818 256.38576 2.77611 152.01553 DYNA INTERN> 78.37644 105.35699 0.00000 42.47291 34.13029 DYNA EXTERN> -171.25657 -476.87178 0.00000 -264.05558 0.00000 DYNA PRESS> 0.00000 -101.34369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.25429 249.59301 -651.84731 302.28861 DYNA PROP> 21.01027 -401.51566 256.38576 0.73864 152.01553 DYNA INTERN> 78.37644 105.35699 0.00000 42.47291 34.13029 DYNA EXTERN> -171.25657 -476.87178 0.00000 -264.05558 0.00000 DYNA PRESS> 0.00000 -101.34369 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 -401.50844 234.73142 -636.23987 284.28935 DYNA PROP> 21.77083 -399.54433 242.23060 1.96411 399.96983 DYNA INTERN> 92.03472 115.58479 0.00000 43.89273 26.25537 DYNA EXTERN> -169.28634 -479.85505 0.00000 -264.86607 0.00000 DYNA PRESS> 0.00000 -266.64656 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 -401.60029 244.54040 -646.14069 296.16926 DYNA PROP> 21.58023 -399.75336 251.81900 1.84693 -135.88605 DYNA INTERN> 84.13252 99.47037 0.00000 32.34917 39.83756 DYNA EXTERN> -159.42335 -474.13657 0.00000 -268.37038 0.00000 DYNA PRESS> 0.00000 90.59070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.84533 245.83720 -647.68253 297.73984 AVER PROP> 21.64133 -399.43001 253.08625 2.41532 236.57247 AVER INTERN> 84.50290 109.30054 0.00000 34.89388 34.37643 AVER EXTERN> -169.11148 -477.74026 0.00000 -263.90455 0.00000 AVER PRESS> 0.00000 -157.71498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1840.00000 0.41559 8.06507 8.32902 9.76782 FLUC PROP> 0.64744 0.16993 7.82973 0.42326 239.93961 FLUC INTERN> 6.37085 7.18920 0.00000 4.57178 3.88506 FLUC EXTERN> 6.81433 5.46903 0.00000 2.11129 0.00000 FLUC PRESS> 0.00000 159.95974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.29736329E-04 -4.29736329E-04 E AT STEP 0 : -399.21493 -399.21493 CORR. COEFFICIENT : -0.73001536 -0.73001536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.60029 244.54040 -646.14069 296.16926 DYNA PROP> 21.58023 -401.67854 251.81900 -0.07825 -135.88605 DYNA INTERN> 84.13252 99.47037 0.00000 32.34917 39.83756 DYNA EXTERN> -159.42335 -474.13657 0.00000 -268.37038 0.00000 DYNA PRESS> 0.00000 90.59070 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 -402.19711 258.38481 -660.58192 312.93658 DYNA PROP> 21.05487 -399.70494 265.26385 2.49218 39.43494 DYNA INTERN> 81.27434 103.71220 0.00000 31.28759 36.86694 DYNA EXTERN> -165.52450 -478.55869 0.00000 -269.63980 0.00000 DYNA PRESS> 0.00000 -26.28996 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 -402.43889 255.99184 -658.43073 310.03840 DYNA PROP> 21.14242 -399.84001 262.67301 2.59888 300.50250 DYNA INTERN> 77.89632 111.16058 0.00000 39.13372 28.57315 DYNA EXTERN> -166.14061 -477.83936 0.00000 -271.21454 0.00000 DYNA PRESS> 0.00000 -200.33500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.43889 255.99184 -658.43073 310.03840 DYNA PROP> 21.14242 -400.91081 262.67301 1.52808 300.50250 DYNA INTERN> 77.89632 111.16058 0.00000 39.13372 28.57315 DYNA EXTERN> -166.14061 -477.83936 0.00000 -271.21454 0.00000 DYNA PRESS> 0.00000 -200.33500 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 -402.40608 256.90093 -659.30701 311.13942 DYNA PROP> 21.40075 -399.89022 263.74498 2.51586 542.84880 DYNA INTERN> 79.57055 105.18692 0.00000 40.00521 30.61452 DYNA EXTERN> -174.21476 -471.12200 0.00000 -269.34746 0.00000 DYNA PRESS> 0.00000 -361.89920 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 -401.67057 244.21646 -645.88703 295.77692 DYNA PROP> 21.60247 -399.46175 251.23381 2.20882 317.09050 DYNA INTERN> 88.96882 100.13694 0.00000 39.90845 36.76987 DYNA EXTERN> -177.91628 -466.81991 0.00000 -266.93491 0.00000 DYNA PRESS> 0.00000 -211.39367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67057 244.21646 -645.88703 295.77692 DYNA PROP> 21.60247 -400.76764 251.23381 0.90293 317.09050 DYNA INTERN> 88.96882 100.13694 0.00000 39.90845 36.76987 DYNA EXTERN> -177.91628 -466.81991 0.00000 -266.93491 0.00000 DYNA PRESS> 0.00000 -211.39367 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 -401.11787 239.45045 -640.56831 290.00468 DYNA PROP> 22.44766 -399.49171 246.87772 1.62616 896.80825 DYNA INTERN> 99.37971 104.81536 0.00000 32.91743 37.08537 DYNA EXTERN> -169.31873 -479.30665 0.00000 -266.14080 0.00000 DYNA PRESS> 0.00000 -597.87217 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 -401.55783 249.96731 -651.52514 302.74193 DYNA PROP> 22.03122 -399.64718 257.19040 1.91065 83.96178 DYNA INTERN> 81.46996 102.56386 0.00000 35.24134 37.20211 DYNA EXTERN> -165.21020 -476.27957 0.00000 -266.51263 0.00000 DYNA PRESS> 0.00000 -55.97452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.55783 249.96731 -651.52514 302.74193 DYNA PROP> 22.03122 -397.86941 257.19040 3.68841 83.96178 DYNA INTERN> 81.46996 102.56386 0.00000 35.24134 37.20211 DYNA EXTERN> -165.21020 -476.27957 0.00000 -266.51263 0.00000 DYNA PRESS> 0.00000 -55.97452 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 -402.41778 264.65392 -667.07170 320.52927 DYNA PROP> 20.15312 -399.68152 270.95826 2.73626 321.86918 DYNA INTERN> 78.49940 103.33305 0.00000 38.76741 27.62428 DYNA EXTERN> -171.66951 -477.09710 0.00000 -266.52923 0.00000 DYNA PRESS> 0.00000 -214.57945 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 -401.56717 238.58951 -640.15667 288.96198 DYNA PROP> 21.53468 -399.80001 245.80871 1.76716 235.74829 DYNA INTERN> 90.04345 98.42577 0.00000 37.57517 34.35381 DYNA EXTERN> -157.60710 -473.95523 0.00000 -268.99254 0.00000 DYNA PRESS> 0.00000 -157.16553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.56717 238.58951 -640.15667 288.96198 DYNA PROP> 21.53468 -396.61413 245.80871 4.95304 235.74829 DYNA INTERN> 90.04345 98.42577 0.00000 37.57517 34.35381 DYNA EXTERN> -157.60710 -473.95523 0.00000 -268.99254 0.00000 DYNA PRESS> 0.00000 -157.16553 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 -402.80580 257.76050 -660.56630 312.18047 DYNA PROP> 19.99054 -399.82875 263.92316 2.97705 450.19852 DYNA INTERN> 73.96625 111.83578 0.00000 34.41809 33.81161 DYNA EXTERN> -158.38585 -485.59625 0.00000 -270.61591 0.00000 DYNA PRESS> 0.00000 -300.13235 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 -401.93770 244.25514 -646.19283 295.82377 DYNA PROP> 21.23196 -399.62509 251.12400 2.31261 124.60030 DYNA INTERN> 88.77949 108.63355 0.00000 32.95245 30.22515 DYNA EXTERN> -158.66748 -480.54133 0.00000 -267.57467 0.00000 DYNA PRESS> 0.00000 -83.06687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.97456 245.89887 -647.87343 297.81454 AVER PROP> 21.12978 -399.68105 252.77505 2.29351 257.07248 AVER INTERN> 82.33147 107.86439 0.00000 36.73659 35.53991 AVER EXTERN> -165.67076 -476.31742 0.00000 -268.35761 0.00000 AVER PRESS> 0.00000 -171.38165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1842.00000 0.37858 8.64068 8.86174 10.46496 FLUC PROP> 0.62135 0.13182 8.42252 0.38608 280.79605 FLUC INTERN> 6.35578 7.03447 0.00000 4.40965 4.34485 FLUC EXTERN> 5.75353 6.22721 0.00000 1.86246 0.00000 FLUC PRESS> 0.00000 187.19737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.24459526E-06 5.24459526E-06 E AT STEP 0 : -399.68367 -399.68367 CORR. COEFFICIENT : 1.14852565E-02 1.14852565E-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> 921000 1842.00000 -401.93770 244.25514 -646.19283 295.82377 DYNA PROP> 21.23196 -398.53409 251.12400 3.40360 124.60030 DYNA INTERN> 88.77949 108.63355 0.00000 32.95245 30.22515 DYNA EXTERN> -158.66748 -480.54133 0.00000 -267.57467 0.00000 DYNA PRESS> 0.00000 -83.06687 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 -402.09218 244.70125 -646.79343 296.36406 DYNA PROP> 21.56131 -399.79749 251.67444 2.29469 463.36650 DYNA INTERN> 87.76494 115.89446 0.00000 35.96923 30.20845 DYNA EXTERN> -170.02355 -475.69612 0.00000 -270.91083 0.00000 DYNA PRESS> 0.00000 -308.91100 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 -402.11817 246.89119 -649.00936 299.01636 DYNA PROP> 21.64335 -399.82002 253.89516 2.29815 490.76713 DYNA INTERN> 75.97368 112.76946 0.00000 42.20563 40.54721 DYNA EXTERN> -171.59406 -476.45504 0.00000 -272.45624 0.00000 DYNA PRESS> 0.00000 -327.17809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.11817 246.89119 -649.00936 299.01636 DYNA PROP> 21.64335 -398.38858 253.89516 3.72959 490.76713 DYNA INTERN> 75.97368 112.76946 0.00000 42.20563 40.54721 DYNA EXTERN> -171.59406 -476.45504 0.00000 -272.45624 0.00000 DYNA PRESS> 0.00000 -327.17809 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 -401.68632 247.55106 -649.23738 299.81555 DYNA PROP> 22.23931 -399.80732 254.80371 1.87900 -17.50563 DYNA INTERN> 91.53866 106.40662 0.00000 34.76781 31.45668 DYNA EXTERN> -175.83698 -467.24081 0.00000 -270.32936 0.00000 DYNA PRESS> 0.00000 11.67042 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 -401.95774 240.61405 -642.57179 291.41396 DYNA PROP> 21.60227 -399.87839 247.79824 2.07934 411.80509 DYNA INTERN> 81.66253 116.36778 0.00000 32.01682 39.32238 DYNA EXTERN> -169.45665 -471.43849 0.00000 -271.04618 0.00000 DYNA PRESS> 0.00000 -274.53673 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.95774 240.61405 -642.57179 291.41396 DYNA PROP> 21.60227 -398.67452 247.79824 3.28322 411.80509 DYNA INTERN> 81.66253 116.36778 0.00000 32.01682 39.32238 DYNA EXTERN> -169.45665 -471.43849 0.00000 -271.04618 0.00000 DYNA PRESS> 0.00000 -274.53673 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 -402.44917 235.31153 -637.76070 284.99193 DYNA PROP> 21.10403 -399.86069 242.08825 2.58848 358.83074 DYNA INTERN> 82.54602 108.05695 0.00000 38.67023 40.56045 DYNA EXTERN> -167.32850 -468.93303 0.00000 -271.33282 0.00000 DYNA PRESS> 0.00000 -239.22049 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 -401.86721 245.59481 -647.46201 297.44628 DYNA PROP> 21.03885 -399.69502 252.77695 2.17218 1.26561 DYNA INTERN> 78.29666 111.55914 0.00000 41.32456 37.58177 DYNA EXTERN> -170.76667 -475.38789 0.00000 -270.06958 0.00000 DYNA PRESS> 0.00000 -0.84374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.86721 245.59481 -647.46201 297.44628 DYNA PROP> 21.03885 -400.18738 252.77695 1.67982 1.26561 DYNA INTERN> 78.29666 111.55914 0.00000 41.32456 37.58177 DYNA EXTERN> -170.76667 -475.38789 0.00000 -270.06958 0.00000 DYNA PRESS> 0.00000 -0.84374 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 -402.21151 256.38673 -658.59823 310.51665 DYNA PROP> 20.81149 -399.39938 263.01767 2.81213 -80.36854 DYNA INTERN> 80.02514 104.98558 0.00000 41.86836 33.38302 DYNA EXTERN> -174.49537 -478.81835 0.00000 -265.54660 0.00000 DYNA PRESS> 0.00000 53.57902 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 -402.07849 261.64162 -663.72011 316.88099 DYNA PROP> 20.85483 -399.57373 268.43439 2.50476 128.87338 DYNA INTERN> 73.63539 104.99858 0.00000 29.14471 34.64316 DYNA EXTERN> -157.96652 -479.40557 0.00000 -268.76986 0.00000 DYNA PRESS> 0.00000 -85.91558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07849 261.64162 -663.72011 316.88099 DYNA PROP> 20.85483 -402.23623 268.43439 -0.15774 128.87338 DYNA INTERN> 73.63539 104.99858 0.00000 29.14471 34.64316 DYNA EXTERN> -157.96652 -479.40557 0.00000 -268.76986 0.00000 DYNA PRESS> 0.00000 -85.91558 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 -402.02811 236.10317 -638.13128 285.95071 DYNA PROP> 20.23471 -399.49682 242.97921 2.53129 558.11912 DYNA INTERN> 81.78656 122.21857 0.00000 43.28025 34.64703 DYNA EXTERN> -171.50329 -475.54900 0.00000 -273.01140 0.00000 DYNA PRESS> 0.00000 -372.07941 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 -401.77502 236.73632 -638.51133 286.71753 DYNA PROP> 21.17118 -399.43889 243.81553 2.33612 354.30454 DYNA INTERN> 82.48974 124.31815 0.00000 33.97668 33.87479 DYNA EXTERN> -162.15879 -484.78782 0.00000 -266.22408 0.00000 DYNA PRESS> 0.00000 -236.20303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.02597 247.42635 -649.45231 299.66450 AVER PROP> 21.19539 -399.69684 254.41592 2.32913 265.34484 AVER INTERN> 82.31951 109.45076 0.00000 36.03629 35.57066 AVER EXTERN> -165.93109 -477.02904 0.00000 -269.86941 0.00000 AVER PRESS> 0.00000 -176.89656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1844.00000 0.34070 7.86577 8.05919 9.52644 FLUC PROP> 0.54724 0.14894 7.68164 0.34322 262.76457 FLUC INTERN> 6.10139 7.00763 0.00000 4.77948 4.24246 FLUC EXTERN> 5.81360 6.15647 0.00000 2.41068 0.00000 FLUC PRESS> 0.00000 175.17638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79663002E-04 2.79663002E-04 E AT STEP 0 : -399.83681 -399.83681 CORR. COEFFICIENT : 0.54204372 0.54204372 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77502 236.73632 -638.51133 286.71753 DYNA PROP> 21.17118 -400.10365 243.81553 1.67136 354.30454 DYNA INTERN> 82.48974 124.31815 0.00000 33.97668 33.87479 DYNA EXTERN> -162.15879 -484.78782 0.00000 -266.22408 0.00000 DYNA PRESS> 0.00000 -236.20303 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 -401.14586 229.17927 -630.32514 277.56500 DYNA PROP> 21.28598 -399.26820 236.45372 1.87767 250.77343 DYNA INTERN> 79.77849 115.60279 0.00000 43.41639 41.84733 DYNA EXTERN> -166.36695 -475.81231 0.00000 -268.79087 0.00000 DYNA PRESS> 0.00000 -167.18229 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 -400.93503 238.15827 -639.09330 288.43969 DYNA PROP> 22.02624 -399.12476 245.53878 1.81027 75.94394 DYNA INTERN> 79.40711 109.25826 0.00000 41.25359 37.50740 DYNA EXTERN> -160.27724 -481.63431 0.00000 -264.60810 0.00000 DYNA PRESS> 0.00000 -50.62929 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> 922200 1844.40000 -400.93503 238.15827 -639.09330 288.43969 DYNA PROP> 22.02624 -397.81805 245.53878 3.11698 75.94394 DYNA INTERN> 79.40711 109.25826 0.00000 41.25359 37.50740 DYNA EXTERN> -160.27724 -481.63431 0.00000 -264.60810 0.00000 DYNA PRESS> 0.00000 -50.62929 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 -401.60139 251.95325 -653.55464 305.14716 DYNA PROP> 20.70316 -399.28897 258.60036 2.31241 343.18594 DYNA INTERN> 83.59512 108.78054 0.00000 34.46726 36.42680 DYNA EXTERN> -176.53375 -473.03854 0.00000 -267.25208 0.00000 DYNA PRESS> 0.00000 -228.79062 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 -401.67045 242.34209 -644.01254 293.50683 DYNA PROP> 20.89364 -399.52340 249.17105 2.14705 43.78882 DYNA INTERN> 77.01247 100.10030 0.00000 41.90231 35.60620 DYNA EXTERN> -166.57044 -457.69693 0.00000 -274.36647 0.00000 DYNA PRESS> 0.00000 -29.19255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67045 242.34209 -644.01254 293.50683 DYNA PROP> 20.89364 -399.56089 249.17105 2.10956 43.78882 DYNA INTERN> 77.01247 100.10030 0.00000 41.90231 35.60620 DYNA EXTERN> -166.57044 -457.69693 0.00000 -274.36647 0.00000 DYNA PRESS> 0.00000 -29.19255 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 -401.94974 246.68138 -648.63112 298.76225 DYNA PROP> 21.03844 -399.77365 253.47827 2.17609 135.49643 DYNA INTERN> 76.98499 114.02084 0.00000 35.85397 31.83748 DYNA EXTERN> -148.62227 -486.97980 0.00000 -271.72633 0.00000 DYNA PRESS> 0.00000 -90.33095 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 -402.07282 240.72236 -642.79518 291.54513 DYNA PROP> 20.45534 -399.76762 247.13729 2.30520 840.55521 DYNA INTERN> 86.05169 120.83625 0.00000 33.19272 30.34344 DYNA EXTERN> -170.66566 -468.33454 0.00000 -274.21908 0.00000 DYNA PRESS> 0.00000 -560.37014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07282 240.72236 -642.79518 291.54513 DYNA PROP> 20.45534 -400.61493 247.13729 1.45789 840.55521 DYNA INTERN> 86.05169 120.83625 0.00000 33.19272 30.34344 DYNA EXTERN> -170.66566 -468.33454 0.00000 -274.21908 0.00000 DYNA PRESS> 0.00000 -560.37014 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 -401.66678 234.64750 -636.31428 284.18771 DYNA PROP> 20.12962 -399.54699 241.20325 2.11980 -306.01534 DYNA INTERN> 63.28578 113.01105 0.00000 36.55300 43.15912 DYNA EXTERN> -152.71075 -471.59667 0.00000 -268.01582 0.00000 DYNA PRESS> 0.00000 204.01023 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 -402.50352 248.81012 -651.31364 301.34042 DYNA PROP> 20.40792 -399.84309 255.07965 2.66043 796.03261 DYNA INTERN> 79.49053 115.16315 0.00000 47.77049 29.83964 DYNA EXTERN> -173.83804 -473.14004 0.00000 -276.59938 0.00000 DYNA PRESS> 0.00000 -530.68841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.50352 248.81012 -651.31364 301.34042 DYNA PROP> 20.40792 -402.67521 255.07965 -0.17169 796.03261 DYNA INTERN> 79.49053 115.16315 0.00000 47.77049 29.83964 DYNA EXTERN> -173.83804 -473.14004 0.00000 -276.59938 0.00000 DYNA PRESS> 0.00000 -530.68841 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 -402.82248 254.31417 -657.13666 308.00653 DYNA PROP> 19.95801 -399.78655 260.46444 3.03593 400.85329 DYNA INTERN> 70.15923 111.32899 0.00000 41.57130 40.69816 DYNA EXTERN> -164.87079 -482.69416 0.00000 -273.32939 0.00000 DYNA PRESS> 0.00000 -267.23553 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 -402.00211 242.34216 -644.34427 293.50692 DYNA PROP> 20.32814 -399.77713 248.91476 2.22499 368.98411 DYNA INTERN> 78.94874 113.80374 0.00000 45.60839 32.57783 DYNA EXTERN> -176.26914 -468.12151 0.00000 -270.89233 0.00000 DYNA PRESS> 0.00000 -245.98941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.81040 244.82161 -646.63200 296.50984 AVER PROP> 20.70329 -399.55953 251.57558 2.25087 248.35171 AVER INTERN> 78.46636 109.67743 0.00000 39.56254 34.02808 AVER EXTERN> -163.03052 -475.00966 0.00000 -270.32623 0.00000 AVER PRESS> 0.00000 -165.56781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1846.00000 0.41122 8.30390 8.51677 10.05708 FLUC PROP> 0.64034 0.26672 8.11965 0.36794 256.15594 FLUC INTERN> 6.20182 6.64082 0.00000 4.72826 4.02479 FLUC EXTERN> 7.67329 7.33437 0.00000 3.43219 0.00000 FLUC PRESS> 0.00000 170.77062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.66455638E-04 -7.66455638E-04 E AT STEP 0 : -399.17592 -399.17592 CORR. COEFFICIENT : -0.82954375 -0.82954375 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.00211 242.34216 -644.34427 293.50692 DYNA PROP> 20.32814 -402.59215 248.91476 -0.59004 368.98411 DYNA INTERN> 78.94874 113.80374 0.00000 45.60839 32.57783 DYNA EXTERN> -176.26914 -468.12151 0.00000 -270.89233 0.00000 DYNA PRESS> 0.00000 -245.98941 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 -401.58270 243.83364 -645.41634 295.31328 DYNA PROP> 20.75151 -399.59120 250.78238 1.99150 -175.89161 DYNA INTERN> 73.87421 116.68060 0.00000 41.57510 37.21106 DYNA EXTERN> -159.71451 -488.53458 0.00000 -266.50822 0.00000 DYNA PRESS> 0.00000 117.26107 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 -402.00612 244.19345 -646.19957 295.74906 DYNA PROP> 20.41685 -399.52198 250.82076 2.48415 177.49156 DYNA INTERN> 82.81600 111.31150 0.00000 35.15896 35.81795 DYNA EXTERN> -163.37980 -483.90801 0.00000 -264.01618 0.00000 DYNA PRESS> 0.00000 -118.32771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.00612 244.19345 -646.19957 295.74906 DYNA PROP> 20.41685 -399.50265 250.82076 2.50348 177.49156 DYNA INTERN> 82.81600 111.31150 0.00000 35.15896 35.81795 DYNA EXTERN> -163.37980 -483.90801 0.00000 -264.01618 0.00000 DYNA PRESS> 0.00000 -118.32771 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 -402.21087 242.22571 -644.43658 293.36588 DYNA PROP> 19.93748 -399.35623 248.44306 2.85464 234.55393 DYNA INTERN> 73.95136 111.99449 0.00000 48.65913 36.92742 DYNA EXTERN> -165.12074 -487.30426 0.00000 -263.54398 0.00000 DYNA PRESS> 0.00000 -156.36929 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 -401.90252 254.46844 -656.37097 308.19337 DYNA PROP> 20.73279 -399.52532 260.93270 2.37720 12.75606 DYNA INTERN> 72.90465 103.72238 0.00000 41.39608 36.91474 DYNA EXTERN> -172.45262 -472.02023 0.00000 -266.83596 0.00000 DYNA PRESS> 0.00000 -8.50404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.90252 254.46844 -656.37097 308.19337 DYNA PROP> 20.73279 -400.67683 260.93270 1.22569 12.75606 DYNA INTERN> 72.90465 103.72238 0.00000 41.39608 36.91474 DYNA EXTERN> -172.45262 -472.02023 0.00000 -266.83596 0.00000 DYNA PRESS> 0.00000 -8.50404 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 -402.22430 234.59332 -636.81762 284.12209 DYNA PROP> 20.40480 -399.50323 240.74076 2.72107 -426.67968 DYNA INTERN> 81.02500 100.89063 0.00000 43.74453 44.09716 DYNA EXTERN> -166.65074 -474.74325 0.00000 -265.18095 0.00000 DYNA PRESS> 0.00000 284.45312 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 -402.49284 253.46860 -655.96145 306.98244 DYNA PROP> 19.19962 -399.24328 259.23625 3.24956 -144.56712 DYNA INTERN> 63.49388 106.90617 0.00000 34.95485 42.31908 DYNA EXTERN> -170.15603 -469.61168 0.00000 -263.86773 0.00000 DYNA PRESS> 0.00000 96.37808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49284 253.46860 -655.96145 306.98244 DYNA PROP> 19.19962 -399.25753 259.23625 3.23531 -144.56712 DYNA INTERN> 63.49388 106.90617 0.00000 34.95485 42.31908 DYNA EXTERN> -170.15603 -469.61168 0.00000 -263.86773 0.00000 DYNA PRESS> 0.00000 96.37808 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 -401.33337 238.77996 -640.11332 289.19264 DYNA PROP> 21.10261 -399.32578 245.75583 2.00759 394.44208 DYNA INTERN> 80.76259 119.39696 0.00000 31.87075 31.66937 DYNA EXTERN> -168.61206 -468.62331 0.00000 -266.57763 0.00000 DYNA PRESS> 0.00000 -262.96139 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 -402.26040 255.92146 -658.18186 309.95316 DYNA PROP> 20.22698 -399.32721 262.14198 2.93319 531.73868 DYNA INTERN> 79.26027 104.04422 0.00000 34.54907 29.68310 DYNA EXTERN> -170.91619 -466.05348 0.00000 -268.74885 0.00000 DYNA PRESS> 0.00000 -354.49245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.26040 255.92146 -658.18186 309.95316 DYNA PROP> 20.22698 -396.42382 262.14198 5.83658 531.73868 DYNA INTERN> 79.26027 104.04422 0.00000 34.54907 29.68310 DYNA EXTERN> -170.91619 -466.05348 0.00000 -268.74885 0.00000 DYNA PRESS> 0.00000 -354.49245 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 -401.96101 240.35404 -642.31505 291.09905 DYNA PROP> 20.66924 -399.32578 246.68899 2.63523 303.89541 DYNA INTERN> 79.48792 108.24115 0.00000 39.34708 36.68047 DYNA EXTERN> -165.62769 -473.03164 0.00000 -267.41233 0.00000 DYNA PRESS> 0.00000 -202.59694 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 -401.36337 235.01523 -636.37860 284.63307 DYNA PROP> 21.69870 -399.36421 242.00453 1.99916 53.10210 DYNA INTERN> 86.73731 110.17273 0.00000 31.59589 35.79005 DYNA EXTERN> -165.16606 -464.45742 0.00000 -271.05109 0.00000 DYNA PRESS> 0.00000 -35.40140 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 1848.00000 -401.69490 244.18324 -645.87814 295.73670 AVER PROP> 20.86270 -399.45656 250.89659 2.23834 237.59875 AVER INTERN> 79.45889 111.56497 0.00000 39.38513 35.70226 AVER EXTERN> -171.03658 -474.46057 0.00000 -266.49224 0.00000 AVER PRESS> 0.00000 -158.39916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1848.00000 0.37475 9.12855 9.36373 11.05583 FLUC PROP> 0.61706 0.11000 8.93993 0.39313 275.52343 FLUC INTERN> 6.23732 7.15498 0.00000 4.25261 4.18750 FLUC EXTERN> 6.16753 7.10367 0.00000 2.26168 0.00000 FLUC PRESS> 0.00000 183.68228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.71793581E-04 2.71793581E-04 E AT STEP 0 : -399.59259 -399.59259 CORR. COEFFICIENT : 0.71324740 0.71324740 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.36337 235.01523 -636.37860 284.63307 DYNA PROP> 21.69870 -399.09122 242.00453 2.27215 53.10210 DYNA INTERN> 86.73731 110.17273 0.00000 31.59589 35.79005 DYNA EXTERN> -165.16606 -464.45742 0.00000 -271.05109 0.00000 DYNA PRESS> 0.00000 -35.40140 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 -401.88905 243.20300 -645.09205 294.54950 DYNA PROP> 20.80162 -399.59353 249.93198 2.29552 114.45300 DYNA INTERN> 76.95859 113.90827 0.00000 26.55415 31.40074 DYNA EXTERN> -169.33407 -449.52860 0.00000 -275.05114 0.00000 DYNA PRESS> 0.00000 -76.30200 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 -402.33575 254.20825 -656.54400 307.87824 DYNA PROP> 19.74067 -399.65649 260.30559 2.67926 241.32041 DYNA INTERN> 69.50893 104.44087 0.00000 33.66070 34.15197 DYNA EXTERN> -167.73690 -454.81566 0.00000 -275.75391 0.00000 DYNA PRESS> 0.00000 -160.88027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.33575 254.20825 -656.54400 307.87824 DYNA PROP> 19.74067 -400.40126 260.30559 1.93449 241.32041 DYNA INTERN> 69.50893 104.44087 0.00000 33.66070 34.15197 DYNA EXTERN> -167.73690 -454.81566 0.00000 -275.75391 0.00000 DYNA PRESS> 0.00000 -160.88027 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 -401.74459 238.98310 -640.72769 289.43866 DYNA PROP> 20.99137 -399.68207 245.79337 2.06252 705.34693 DYNA INTERN> 79.51807 111.31395 0.00000 36.95716 41.74891 DYNA EXTERN> -171.50425 -463.96768 0.00000 -274.79386 0.00000 DYNA PRESS> 0.00000 -470.23129 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 -402.46996 257.26095 -659.73092 311.57545 DYNA PROP> 19.91414 -399.58316 263.25878 2.88680 -65.64990 DYNA INTERN> 69.67211 104.72323 0.00000 34.79782 30.93280 DYNA EXTERN> -161.62074 -470.52889 0.00000 -267.70725 0.00000 DYNA PRESS> 0.00000 43.76660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03521 OLD TEMPERATURE - 311.5755 NEW TEMPERATURE - 333.9022 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6252970 VELOCITY : -3.37086139E-14 -4.92537038E-14 -4.35378103E-03 ANGULAR MOMENTUM : 123.58871 293.06803 -9.60232090E-11 KINETIC ENERGY : 3.33346557E-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> 924400 1848.80000 -384.17620 275.55471 -659.73092 333.73150 DYNA PROP> 19.91414 -382.17528 281.55610 2.00092 -63.67847 DYNA INTERN> 69.67211 104.72323 0.00000 34.79782 30.93280 DYNA EXTERN> -161.62074 -470.52889 0.00000 -267.70725 0.00000 DYNA PRESS> 0.00000 42.45231 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 -383.40130 260.98284 -644.38414 316.08313 DYNA PROP> 21.30933 -380.91105 267.84491 2.49025 272.73038 DYNA INTERN> 83.79351 110.14140 0.00000 35.04923 36.95573 DYNA EXTERN> -163.92835 -481.98559 0.00000 -264.41008 0.00000 DYNA PRESS> 0.00000 -181.82026 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 -383.52371 260.22060 -643.74431 315.15996 DYNA PROP> 20.89237 -380.87457 266.98736 2.64914 387.07951 DYNA INTERN> 87.00343 114.65674 0.00000 39.38114 32.36181 DYNA EXTERN> -165.24095 -485.42838 0.00000 -266.47810 0.00000 DYNA PRESS> 0.00000 -258.05300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.96555 OLD TEMPERATURE - 315.1600 NEW TEMPERATURE - 293.8223 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6122593 VELOCITY : -7.02630466E-15 4.82894303E-16 2.93274854E-03 ANGULAR MOMENTUM : -44.102668 21.346417 -4.49653616E-11 KINETIC ENERGY : 1.51255949E-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> 924600 1849.20000 -401.16035 242.58397 -643.74431 293.79977 DYNA PROP> 20.89237 -398.90469 249.34680 2.25566 385.05151 DYNA INTERN> 87.00343 114.65674 0.00000 39.38114 32.36181 DYNA EXTERN> -165.24095 -485.42838 0.00000 -266.47810 0.00000 DYNA PRESS> 0.00000 -256.70100 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 -400.99527 237.40574 -638.40101 287.52828 DYNA PROP> 21.28932 -398.73297 244.31525 2.26230 -45.59855 DYNA INTERN> 78.89552 112.64298 0.00000 40.73165 38.86426 DYNA EXTERN> -165.92359 -474.81474 0.00000 -268.79708 0.00000 DYNA PRESS> 0.00000 30.39903 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 -401.41877 255.15212 -656.57089 309.02139 DYNA PROP> 20.34831 -398.75016 261.76713 2.66861 279.32871 DYNA INTERN> 75.32868 121.70944 0.00000 33.72928 36.29103 DYNA EXTERN> -182.86297 -472.37058 0.00000 -268.39577 0.00000 DYNA PRESS> 0.00000 -186.21914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.41877 255.15212 -656.57089 309.02139 DYNA PROP> 20.34831 -399.10079 261.76713 2.31798 279.32871 DYNA INTERN> 75.32868 121.70944 0.00000 33.72928 36.29103 DYNA EXTERN> -182.86297 -472.37058 0.00000 -268.39577 0.00000 DYNA PRESS> 0.00000 -186.21914 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 -400.54838 240.22845 -640.77683 290.94694 DYNA PROP> 21.34546 -398.72716 247.66032 1.82123 390.60059 DYNA INTERN> 82.10302 125.51122 0.00000 38.21747 28.44431 DYNA EXTERN> -172.70966 -476.14658 0.00000 -266.19662 0.00000 DYNA PRESS> 0.00000 -260.40039 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 -401.15428 248.52460 -649.67888 300.99463 DYNA PROP> 20.47603 -398.58931 255.50988 2.56498 350.55084 DYNA INTERN> 75.02247 114.68146 0.00000 37.11917 33.05015 DYNA EXTERN> -173.54367 -469.74164 0.00000 -266.26682 0.00000 DYNA PRESS> 0.00000 -233.70056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.80290 245.13981 -642.94271 296.89522 AVER PROP> 21.00498 -395.52552 251.96936 2.27738 249.41806 AVER INTERN> 80.51783 112.24773 0.00000 35.82922 35.15066 AVER EXTERN> -166.93313 -470.96741 0.00000 -268.78762 0.00000 AVER PRESS> 0.00000 -166.27871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1850.00000 7.30508 10.39010 8.98750 12.58372 FLUC PROP> 0.60720 7.32698 10.32256 0.36507 293.40266 FLUC INTERN> 6.13659 7.29328 0.00000 3.92203 4.10068 FLUC EXTERN> 7.13487 10.71793 0.00000 4.80077 0.00000 FLUC PRESS> 0.00000 195.60177 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32199300E-03 1.32199300E-03 E AT STEP 0 : -396.18718 -396.18718 CORR. COEFFICIENT : 5.20850543E-02 5.20850543E-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> 925000 1850.00000 -401.15428 248.52460 -649.67888 300.99463 DYNA PROP> 20.47603 -396.75207 255.50988 4.40221 350.55084 DYNA INTERN> 75.02247 114.68146 0.00000 37.11917 33.05015 DYNA EXTERN> -173.54367 -469.74164 0.00000 -266.26682 0.00000 DYNA PRESS> 0.00000 -233.70056 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 -401.07601 243.70841 -644.78442 295.16162 DYNA PROP> 20.69278 -398.76143 250.61860 2.31458 190.89559 DYNA INTERN> 74.07621 117.17291 0.00000 36.84768 34.62579 DYNA EXTERN> -165.25194 -465.33564 0.00000 -276.91943 0.00000 DYNA PRESS> 0.00000 -127.26373 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 -401.24835 246.26674 -647.51509 298.26007 DYNA PROP> 20.91225 -398.93082 253.21442 2.31753 235.02081 DYNA INTERN> 86.68124 105.84694 0.00000 38.64480 36.31076 DYNA EXTERN> -171.15312 -471.28309 0.00000 -272.56261 0.00000 DYNA PRESS> 0.00000 -156.68054 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> 925200 1850.40000 -401.24835 246.26674 -647.51509 298.26007 DYNA PROP> 20.91225 -400.55673 253.21442 0.69162 235.02081 DYNA INTERN> 86.68124 105.84694 0.00000 38.64480 36.31076 DYNA EXTERN> -171.15312 -471.28309 0.00000 -272.56261 0.00000 DYNA PRESS> 0.00000 -156.68054 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 -400.86234 240.43134 -641.29368 291.19267 DYNA PROP> 20.98099 -398.79647 247.33121 2.06587 609.42968 DYNA INTERN> 75.86182 120.38698 0.00000 40.67215 30.01989 DYNA EXTERN> -165.67158 -471.83022 0.00000 -270.73272 0.00000 DYNA PRESS> 0.00000 -406.28645 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 -401.19710 243.42346 -644.62056 294.81650 DYNA PROP> 20.30613 -398.70093 250.00046 2.49618 363.64723 DYNA INTERN> 72.77296 116.95257 0.00000 35.20034 34.25167 DYNA EXTERN> -156.10029 -474.48844 0.00000 -273.20938 0.00000 DYNA PRESS> 0.00000 -242.43149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.19710 243.42346 -644.62056 294.81650 DYNA PROP> 20.30613 -398.97859 250.00046 2.21851 363.64723 DYNA INTERN> 72.77296 116.95257 0.00000 35.20034 34.25167 DYNA EXTERN> -156.10029 -474.48844 0.00000 -273.20938 0.00000 DYNA PRESS> 0.00000 -242.43149 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 -401.53355 243.62786 -645.16142 295.06406 DYNA PROP> 20.09014 -398.80692 250.00525 2.72664 563.26481 DYNA INTERN> 78.25741 113.94304 0.00000 36.62336 36.73190 DYNA EXTERN> -173.13157 -462.81163 0.00000 -274.77392 0.00000 DYNA PRESS> 0.00000 -375.50987 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 -400.97255 237.28291 -638.25546 287.37952 DYNA PROP> 20.79846 -398.85257 244.12244 2.11999 265.23388 DYNA INTERN> 67.96196 126.78678 0.00000 38.11250 37.56195 DYNA EXTERN> -165.48042 -473.45120 0.00000 -269.74702 0.00000 DYNA PRESS> 0.00000 -176.82259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97255 237.28291 -638.25546 287.37952 DYNA PROP> 20.79846 -397.35565 244.12244 3.61690 265.23388 DYNA INTERN> 67.96196 126.78678 0.00000 38.11250 37.56195 DYNA EXTERN> -165.48042 -473.45120 0.00000 -269.74702 0.00000 DYNA PRESS> 0.00000 -176.82259 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 -401.14294 251.17693 -652.31987 304.20694 DYNA PROP> 20.25700 -398.53883 257.62689 2.60410 268.49193 DYNA INTERN> 73.95924 115.28889 0.00000 36.69826 28.66336 DYNA EXTERN> -168.53098 -478.12912 0.00000 -260.26952 0.00000 DYNA PRESS> 0.00000 -178.99462 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 -400.77367 252.34433 -653.11800 305.62081 DYNA PROP> 20.91723 -398.53473 259.17076 2.23894 194.69380 DYNA INTERN> 75.72741 100.76229 0.00000 35.42681 34.40533 DYNA EXTERN> -165.09904 -475.38369 0.00000 -258.95712 0.00000 DYNA PRESS> 0.00000 -129.79587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.77367 252.34433 -653.11800 305.62081 DYNA PROP> 20.91723 -398.85324 259.17076 1.92043 194.69380 DYNA INTERN> 75.72741 100.76229 0.00000 35.42681 34.40533 DYNA EXTERN> -165.09904 -475.38369 0.00000 -258.95712 0.00000 DYNA PRESS> 0.00000 -129.79587 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 -400.34823 235.57088 -635.91911 285.30604 DYNA PROP> 21.28785 -398.63940 242.78935 1.70883 374.24801 DYNA INTERN> 81.45767 116.23441 0.00000 30.87131 31.69806 DYNA EXTERN> -155.66715 -477.36618 0.00000 -263.14722 0.00000 DYNA PRESS> 0.00000 -249.49867 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 -400.86796 240.37466 -641.24262 291.12402 DYNA PROP> 21.03966 -398.69863 247.35992 2.16933 227.54320 DYNA INTERN> 83.60276 113.37821 0.00000 35.10255 29.69447 DYNA EXTERN> -165.49547 -471.49856 0.00000 -266.02658 0.00000 DYNA PRESS> 0.00000 -151.69547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.97864 243.49664 -644.47528 294.90513 AVER PROP> 20.80683 -398.71430 250.29111 2.26435 257.26175 AVER INTERN> 79.38234 111.82965 0.00000 37.56382 34.25262 AVER EXTERN> -165.24626 -473.98884 0.00000 -268.26862 0.00000 AVER PRESS> 0.00000 -171.50784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1852.00000 0.32478 7.93395 8.11039 9.60902 FLUC PROP> 0.53123 0.12454 7.76023 0.32512 240.01346 FLUC INTERN> 6.03374 7.23127 0.00000 4.41419 3.64592 FLUC EXTERN> 7.59601 6.74553 0.00000 5.57537 0.00000 FLUC PRESS> 0.00000 160.00897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.99882345E-04 1.99882345E-04 E AT STEP 0 : -398.81434 -398.81434 CORR. COEFFICIENT : 0.46333147 0.46333147 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.86796 240.37466 -641.24262 291.12402 DYNA PROP> 21.03966 -397.60524 247.35992 3.26272 227.54320 DYNA INTERN> 83.60276 113.37821 0.00000 35.10255 29.69447 DYNA EXTERN> -165.49547 -471.49856 0.00000 -266.02658 0.00000 DYNA PRESS> 0.00000 -151.69547 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 -400.69738 239.14595 -639.84333 289.63590 DYNA PROP> 21.06224 -398.76942 245.97348 1.92796 207.33115 DYNA INTERN> 75.57337 106.00391 0.00000 40.12877 44.40362 DYNA EXTERN> -165.52770 -475.33916 0.00000 -265.08613 0.00000 DYNA PRESS> 0.00000 -138.22076 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 -401.14340 241.24832 -642.39172 292.18214 DYNA PROP> 20.79542 -398.89426 247.82789 2.24914 176.21564 DYNA INTERN> 80.91778 109.50848 0.00000 39.35895 34.54284 DYNA EXTERN> -165.80081 -471.71939 0.00000 -269.19958 0.00000 DYNA PRESS> 0.00000 -117.47709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.14340 241.24832 -642.39172 292.18214 DYNA PROP> 20.79542 -400.62851 247.82789 0.51489 176.21564 DYNA INTERN> 80.91778 109.50848 0.00000 39.35895 34.54284 DYNA EXTERN> -165.80081 -471.71939 0.00000 -269.19958 0.00000 DYNA PRESS> 0.00000 -117.47709 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 -401.04430 243.40862 -644.45292 294.79853 DYNA PROP> 20.84495 -398.79585 250.04699 2.24845 342.80533 DYNA INTERN> 81.42580 102.27911 0.00000 32.29776 36.61107 DYNA EXTERN> -169.64479 -459.42802 0.00000 -267.99386 0.00000 DYNA PRESS> 0.00000 -228.53688 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 -401.36101 250.50440 -651.86541 303.39241 DYNA PROP> 20.14994 -398.77546 256.85668 2.58554 -92.50548 DYNA INTERN> 79.03877 108.36587 0.00000 37.25316 32.99148 DYNA EXTERN> -165.54624 -476.78298 0.00000 -267.18547 0.00000 DYNA PRESS> 0.00000 61.67032 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.36101 250.50440 -651.86541 303.39241 DYNA PROP> 20.14994 -398.98879 256.85668 2.37222 -92.50548 DYNA INTERN> 79.03877 108.36587 0.00000 37.25316 32.99148 DYNA EXTERN> -165.54624 -476.78298 0.00000 -267.18547 0.00000 DYNA PRESS> 0.00000 61.67032 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 -400.88357 245.84818 -646.73176 297.75315 DYNA PROP> 20.74949 -398.68341 252.45856 2.20017 573.19125 DYNA INTERN> 84.61427 101.97579 0.00000 37.83360 36.88231 DYNA EXTERN> -176.87268 -468.61294 0.00000 -262.55210 0.00000 DYNA PRESS> 0.00000 -382.12750 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 -400.61343 235.75435 -636.36777 285.52824 DYNA PROP> 21.50249 -398.53346 242.67234 2.07996 116.14506 DYNA INTERN> 90.20305 97.51099 0.00000 35.03662 38.03074 DYNA EXTERN> -161.85103 -474.16530 0.00000 -261.13285 0.00000 DYNA PRESS> 0.00000 -77.43004 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.61343 235.75435 -636.36777 285.52824 DYNA PROP> 21.50249 -399.71651 242.67234 0.89692 116.14506 DYNA INTERN> 90.20305 97.51099 0.00000 35.03662 38.03074 DYNA EXTERN> -161.85103 -474.16530 0.00000 -261.13285 0.00000 DYNA PRESS> 0.00000 -77.43004 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 -400.84989 253.10779 -653.95769 306.54545 DYNA PROP> 21.29678 -398.63917 260.07481 2.21072 629.57902 DYNA INTERN> 79.67277 100.86248 0.00000 37.35487 32.74528 DYNA EXTERN> -163.41025 -474.67674 0.00000 -266.50610 0.00000 DYNA PRESS> 0.00000 -419.71935 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 -401.24996 241.07091 -642.32087 291.96727 DYNA PROP> 20.43805 -398.65845 247.63538 2.59151 32.85728 DYNA INTERN> 74.46820 114.80700 0.00000 43.20430 34.54676 DYNA EXTERN> -155.68746 -490.47614 0.00000 -263.18353 0.00000 DYNA PRESS> 0.00000 -21.90485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.24996 241.07091 -642.32087 291.96727 DYNA PROP> 20.43805 -400.17386 247.63538 1.07610 32.85728 DYNA INTERN> 74.46820 114.80700 0.00000 43.20430 34.54676 DYNA EXTERN> -155.68746 -490.47614 0.00000 -263.18353 0.00000 DYNA PRESS> 0.00000 -21.90485 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 -400.69112 247.45934 -648.15047 299.70447 DYNA PROP> 21.91434 -398.49297 254.77763 2.19815 -3.04617 DYNA INTERN> 79.67208 100.43046 0.00000 45.72356 35.57582 DYNA EXTERN> -157.07264 -492.51802 0.00000 -259.96172 0.00000 DYNA PRESS> 0.00000 2.03078 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 -400.92290 252.31631 -653.23921 305.58687 DYNA PROP> 21.07084 -398.47535 259.37652 2.44755 346.87219 DYNA INTERN> 78.99185 103.68763 0.00000 42.76375 39.02064 DYNA EXTERN> -172.34639 -483.57291 0.00000 -261.78379 0.00000 DYNA PRESS> 0.00000 -231.24812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.93824 242.74395 -643.68219 293.99353 AVER PROP> 20.88756 -398.68606 249.50026 2.25218 253.52430 AVER INTERN> 79.78122 108.77660 0.00000 37.95102 36.54804 AVER EXTERN> -166.52098 -475.07205 0.00000 -265.14604 0.00000 AVER PRESS> 0.00000 -169.01620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1854.00000 0.30516 8.12443 8.29433 9.83971 FLUC PROP> 0.61330 0.13264 7.99248 0.31946 241.34640 FLUC INTERN> 5.81339 7.16786 0.00000 3.97917 4.34865 FLUC EXTERN> 6.18515 8.22596 0.00000 2.50570 0.00000 FLUC PRESS> 0.00000 160.89760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.51091526E-04 3.51091526E-04 E AT STEP 0 : -398.86178 -398.86178 CORR. COEFFICIENT : 0.76410367 0.76410367 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.92290 252.31631 -653.23921 305.58687 DYNA PROP> 21.07084 -397.39273 259.37652 3.53017 346.87219 DYNA INTERN> 78.99185 103.68763 0.00000 42.76375 39.02064 DYNA EXTERN> -172.34639 -483.57291 0.00000 -261.78379 0.00000 DYNA PRESS> 0.00000 -231.24812 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 -400.82729 243.17800 -644.00530 294.51922 DYNA PROP> 21.12178 -398.52382 250.04905 2.30347 -230.89399 DYNA INTERN> 79.72738 111.78505 0.00000 39.07545 34.72818 DYNA EXTERN> -171.65819 -477.31471 0.00000 -260.34845 0.00000 DYNA PRESS> 0.00000 153.92933 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 -399.41619 226.67572 -626.09192 274.53288 DYNA PROP> 23.20324 -398.78803 235.09600 0.62817 720.69141 DYNA INTERN> 101.87002 102.74530 0.00000 43.06770 38.94410 DYNA EXTERN> -173.05842 -475.52551 0.00000 -264.13511 0.00000 DYNA PRESS> 0.00000 -480.46094 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> 927200 1854.40000 -399.41619 226.67572 -626.09192 274.53288 DYNA PROP> 23.20324 -396.12951 235.09600 3.28668 720.69141 DYNA INTERN> 101.87002 102.74530 0.00000 43.06770 38.94410 DYNA EXTERN> -173.05842 -475.52551 0.00000 -264.13511 0.00000 DYNA PRESS> 0.00000 -480.46094 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 -401.29525 245.15060 -646.44585 296.90829 DYNA PROP> 20.98880 -398.60263 251.91108 2.69263 132.74412 DYNA INTERN> 77.53559 114.83548 0.00000 39.01924 35.90886 DYNA EXTERN> -169.15798 -476.59165 0.00000 -267.99538 0.00000 DYNA PRESS> 0.00000 -88.49608 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 -400.87414 248.50985 -649.38399 300.97677 DYNA PROP> 21.91164 -398.61265 255.89013 2.26149 -123.42325 DYNA INTERN> 74.55365 116.69476 0.00000 38.61068 34.05432 DYNA EXTERN> -168.57896 -479.28435 0.00000 -265.43409 0.00000 DYNA PRESS> 0.00000 82.28217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.87414 248.50985 -649.38399 300.97677 DYNA PROP> 21.91164 -398.08523 255.89013 2.78891 -123.42325 DYNA INTERN> 74.55365 116.69476 0.00000 38.61068 34.05432 DYNA EXTERN> -168.57896 -479.28435 0.00000 -265.43409 0.00000 DYNA PRESS> 0.00000 82.28217 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 -401.03494 248.11650 -649.15144 300.50036 DYNA PROP> 21.12487 -398.57388 255.18958 2.46106 -157.23461 DYNA INTERN> 71.02226 113.39829 0.00000 39.43310 34.99591 DYNA EXTERN> -161.77628 -482.43479 0.00000 -263.78993 0.00000 DYNA PRESS> 0.00000 104.82308 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 -401.61292 252.40415 -654.01707 305.69325 DYNA PROP> 20.07955 -398.50587 258.90634 3.10705 316.16865 DYNA INTERN> 74.87908 111.62594 0.00000 40.40487 34.58584 DYNA EXTERN> -180.89631 -468.69037 0.00000 -265.92611 0.00000 DYNA PRESS> 0.00000 -210.77910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61292 252.40415 -654.01707 305.69325 DYNA PROP> 20.07955 -400.94547 258.90634 0.66745 316.16865 DYNA INTERN> 74.87908 111.62594 0.00000 40.40487 34.58584 DYNA EXTERN> -180.89631 -468.69037 0.00000 -265.92611 0.00000 DYNA PRESS> 0.00000 -210.77910 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 -400.56835 250.36152 -650.92987 303.21937 DYNA PROP> 21.88351 -398.56114 257.80223 2.00721 -132.75434 DYNA INTERN> 77.81875 106.88344 0.00000 32.48755 33.61233 DYNA EXTERN> -158.49354 -483.31145 0.00000 -259.92696 0.00000 DYNA PRESS> 0.00000 88.50289 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 -401.00449 235.84786 -636.85236 285.64150 DYNA PROP> 21.27018 -398.61637 242.94741 2.38812 154.45468 DYNA INTERN> 72.20587 113.38083 0.00000 45.02288 42.57928 DYNA EXTERN> -161.95331 -488.86808 0.00000 -259.21982 0.00000 DYNA PRESS> 0.00000 -102.96978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.00449 235.84786 -636.85236 285.64150 DYNA PROP> 21.27018 -398.09108 242.94741 2.91341 154.45468 DYNA INTERN> 72.20587 113.38083 0.00000 45.02288 42.57928 DYNA EXTERN> -161.95331 -488.86808 0.00000 -259.21982 0.00000 DYNA PRESS> 0.00000 -102.96978 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 -400.72238 244.59891 -645.32129 296.24013 DYNA PROP> 22.29678 -398.70918 252.16343 2.01320 479.28679 DYNA INTERN> 91.86524 104.65457 0.00000 36.27504 31.28396 DYNA EXTERN> -160.55580 -489.08782 0.00000 -259.75647 0.00000 DYNA PRESS> 0.00000 -319.52453 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 -400.52596 235.41387 -635.93982 285.11587 DYNA PROP> 22.65502 -398.62597 243.23424 1.89999 439.04476 DYNA INTERN> 93.02893 111.08109 0.00000 34.06180 36.59788 DYNA EXTERN> -170.60454 -479.92990 0.00000 -260.17509 0.00000 DYNA PRESS> 0.00000 -292.69651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.93625 243.89521 -644.83145 295.38785 AVER PROP> 21.40073 -398.57952 250.96691 2.35672 244.75113 AVER INTERN> 81.06461 106.45508 0.00000 40.28519 37.55178 AVER EXTERN> -168.63663 -478.49304 0.00000 -263.05843 0.00000 AVER PRESS> 0.00000 -163.16742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1856.00000 0.40095 8.75364 8.99391 10.60176 FLUC PROP> 0.67766 0.07788 8.50668 0.43225 287.12565 FLUC INTERN> 6.17262 6.87782 0.00000 4.47985 4.27318 FLUC EXTERN> 6.60720 6.37417 0.00000 3.26888 0.00000 FLUC PRESS> 0.00000 191.41710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.20370661E-05 -3.20370661E-05 E AT STEP 0 : -398.56349 -398.56349 CORR. COEFFICIENT : -0.11874461 -0.11874461 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.52596 235.41387 -635.93982 285.11587 DYNA PROP> 22.65502 -397.11807 243.23424 3.40789 439.04476 DYNA INTERN> 93.02893 111.08109 0.00000 34.06180 36.59788 DYNA EXTERN> -170.60454 -479.92990 0.00000 -260.17509 0.00000 DYNA PRESS> 0.00000 -292.69651 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 -401.24056 246.92255 -648.16311 299.05434 DYNA PROP> 20.97495 -398.52438 254.02489 2.71618 320.85838 DYNA INTERN> 68.47625 114.07010 0.00000 28.95232 45.13186 DYNA EXTERN> -172.45973 -471.33224 0.00000 -261.00167 0.00000 DYNA PRESS> 0.00000 -213.90559 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 -400.97424 255.82805 -656.80228 309.84002 DYNA PROP> 21.76108 -398.44460 263.23503 2.52963 468.90002 DYNA INTERN> 73.84447 107.56551 0.00000 32.68140 44.18360 DYNA EXTERN> -166.33787 -486.77761 0.00000 -261.96178 0.00000 DYNA PRESS> 0.00000 -312.60001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97424 255.82805 -656.80228 309.84002 DYNA PROP> 21.76108 -397.35846 263.23503 3.61578 468.90002 DYNA INTERN> 73.84447 107.56551 0.00000 32.68140 44.18360 DYNA EXTERN> -166.33787 -486.77761 0.00000 -261.96178 0.00000 DYNA PRESS> 0.00000 -312.60001 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 -401.48794 246.85541 -648.34336 298.97303 DYNA PROP> 20.87417 -398.36353 253.71319 3.12441 -325.73200 DYNA INTERN> 74.57222 108.95240 0.00000 33.28542 35.86787 DYNA EXTERN> -151.20679 -487.75056 0.00000 -262.06392 0.00000 DYNA PRESS> 0.00000 217.15467 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 -401.65227 247.49389 -649.14616 299.74631 DYNA PROP> 20.80982 -398.55700 254.27617 3.09527 650.05757 DYNA INTERN> 81.92466 105.24239 0.00000 43.40115 28.17066 DYNA EXTERN> -170.60901 -470.77903 0.00000 -266.49700 0.00000 DYNA PRESS> 0.00000 -433.37171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.65227 247.49389 -649.14616 299.74631 DYNA PROP> 20.80982 -400.15730 254.27617 1.49496 650.05757 DYNA INTERN> 81.92466 105.24239 0.00000 43.40115 28.17066 DYNA EXTERN> -170.60901 -470.77903 0.00000 -266.49700 0.00000 DYNA PRESS> 0.00000 -433.37171 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 -400.61254 235.04379 -635.65633 284.66767 DYNA PROP> 21.88314 -398.58769 242.46276 2.02485 255.47136 DYNA INTERN> 84.36207 117.96913 0.00000 41.56592 31.40799 DYNA EXTERN> -172.02166 -469.22298 0.00000 -269.71679 0.00000 DYNA PRESS> 0.00000 -170.31424 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 -401.07377 247.82728 -648.90105 300.15009 DYNA PROP> 21.46941 -398.58178 254.93865 2.49199 277.04870 DYNA INTERN> 74.97355 113.57503 0.00000 40.65170 38.28380 DYNA EXTERN> -173.56543 -477.26959 0.00000 -265.55012 0.00000 DYNA PRESS> 0.00000 -184.69913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.07377 247.82728 -648.90105 300.15009 DYNA PROP> 21.46941 -397.14868 254.93865 3.92509 277.04870 DYNA INTERN> 74.97355 113.57503 0.00000 40.65170 38.28380 DYNA EXTERN> -173.56543 -477.26959 0.00000 -265.55012 0.00000 DYNA PRESS> 0.00000 -184.69913 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 -400.59078 229.41510 -630.00589 277.85062 DYNA PROP> 21.20364 -398.39873 236.69351 2.19205 482.45083 DYNA INTERN> 90.92606 112.88061 0.00000 39.89287 40.30869 DYNA EXTERN> -178.21644 -474.56586 0.00000 -261.23181 0.00000 DYNA PRESS> 0.00000 -321.63389 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 -400.42377 243.34977 -643.77354 294.72726 DYNA PROP> 21.44320 -398.24562 250.59178 2.17815 752.26698 DYNA INTERN> 88.26675 99.31789 0.00000 40.22695 33.77408 DYNA EXTERN> -176.33594 -473.82970 0.00000 -255.19357 0.00000 DYNA PRESS> 0.00000 -501.51132 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> 928800 1857.60000 -400.42377 243.34977 -643.77354 294.72726 DYNA PROP> 21.44320 -398.04159 250.59178 2.38218 752.26698 DYNA INTERN> 88.26675 99.31789 0.00000 40.22695 33.77408 DYNA EXTERN> -176.33594 -473.82970 0.00000 -255.19357 0.00000 DYNA PRESS> 0.00000 -501.51132 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 -400.69696 249.55632 -650.25328 302.24417 DYNA PROP> 21.16112 -398.36152 256.66921 2.33544 39.63141 DYNA INTERN> 78.14370 108.81285 0.00000 41.24326 37.23741 DYNA EXTERN> -184.70608 -472.71781 0.00000 -258.26660 0.00000 DYNA PRESS> 0.00000 -26.42094 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 -401.13748 257.20215 -658.33963 311.50424 DYNA PROP> 21.31067 -398.38239 264.20682 2.75508 -460.77562 DYNA INTERN> 82.38105 105.79365 0.00000 33.24732 31.80240 DYNA EXTERN> -164.32629 -490.73455 0.00000 -256.50320 0.00000 DYNA PRESS> 0.00000 307.18375 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.88995 242.96802 -643.85797 294.26491 AVER PROP> 21.53090 -398.47658 250.20817 2.41337 257.20936 AVER INTERN> 81.84856 109.54181 0.00000 37.11237 35.33530 AVER EXTERN> -170.26507 -475.42345 0.00000 -262.00750 0.00000 AVER PRESS> 0.00000 -171.47291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1858.00000 0.45132 9.81650 10.08520 11.88902 FLUC PROP> 0.70829 0.12968 9.58523 0.46971 285.50881 FLUC INTERN> 6.23747 7.27196 0.00000 3.74510 4.14862 FLUC EXTERN> 6.94670 6.81422 0.00000 4.44419 0.00000 FLUC PRESS> 0.00000 190.33920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.28678822E-04 2.28678822E-04 E AT STEP 0 : -398.59104 -398.59104 CORR. COEFFICIENT : 0.50906505 0.50906505 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.13748 257.20215 -658.33963 311.50424 DYNA PROP> 21.31067 -399.46209 264.20682 1.67538 -460.77562 DYNA INTERN> 82.38105 105.79365 0.00000 33.24732 31.80240 DYNA EXTERN> -164.32629 -490.73455 0.00000 -256.50320 0.00000 DYNA PRESS> 0.00000 307.18375 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 -400.43471 256.08363 -656.51834 310.14957 DYNA PROP> 22.37467 -398.37817 263.74900 2.05653 834.53749 DYNA INTERN> 94.26915 97.13246 0.00000 33.62270 29.95968 DYNA EXTERN> -163.28553 -489.64890 0.00000 -258.56790 0.00000 DYNA PRESS> 0.00000 -556.35833 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 -401.47877 244.63397 -646.11274 296.28259 DYNA PROP> 20.52205 -398.44231 251.35137 3.03646 228.21686 DYNA INTERN> 73.37150 118.42288 0.00000 40.68800 33.22688 DYNA EXTERN> -165.75176 -480.94650 0.00000 -265.12374 0.00000 DYNA PRESS> 0.00000 -152.14458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99008 OLD TEMPERATURE - 296.2826 NEW TEMPERATURE - 290.4320 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.8497505 VELOCITY : 3.71833033E-14 1.27957205E-14 1.55620504E-02 ANGULAR MOMENTUM : 250.65209 -250.85694 2.16694954E-10 KINETIC ENERGY : 0.42588902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.88951 239.22323 -646.11274 289.72949 DYNA PROP> 20.52205 -404.65028 245.93990 2.23923 227.75814 DYNA INTERN> 73.37150 118.42288 0.00000 40.68800 33.22688 DYNA EXTERN> -165.75176 -480.94650 0.00000 -265.12374 0.00000 DYNA PRESS> 0.00000 -151.83876 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 -406.40559 231.76538 -638.17097 280.69710 DYNA PROP> 21.36023 -404.06224 238.90366 2.34335 113.36463 DYNA INTERN> 78.97587 116.35984 0.00000 38.45016 33.04794 DYNA EXTERN> -161.17469 -477.88187 0.00000 -265.94821 0.00000 DYNA PRESS> 0.00000 -75.57642 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 -406.93956 255.91270 -662.85226 309.94255 DYNA PROP> 20.92459 -403.97609 262.75384 2.96347 725.43450 DYNA INTERN> 81.53570 101.20401 0.00000 35.58102 28.80179 DYNA EXTERN> -172.73272 -467.76094 0.00000 -269.48110 0.00000 DYNA PRESS> 0.00000 -483.62300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.93956 255.91270 -662.85226 309.94255 DYNA PROP> 20.92459 -403.07673 262.75384 3.86283 725.43450 DYNA INTERN> 81.53570 101.20401 0.00000 35.58102 28.80179 DYNA EXTERN> -172.73272 -467.76094 0.00000 -269.48110 0.00000 DYNA PRESS> 0.00000 -483.62300 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 -406.33029 234.10223 -640.43252 283.52732 DYNA PROP> 22.09177 -404.05361 241.53277 2.27667 530.52704 DYNA INTERN> 91.86800 99.11565 0.00000 33.78869 35.67452 DYNA EXTERN> -174.56769 -461.01349 0.00000 -265.29821 0.00000 DYNA PRESS> 0.00000 -353.68469 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 -406.66256 255.09159 -661.75414 308.94808 DYNA PROP> 20.99640 -403.97633 261.90299 2.68623 -153.25206 DYNA INTERN> 73.32905 107.43288 0.00000 38.17409 30.28982 DYNA EXTERN> -166.06001 -478.64626 0.00000 -266.27372 0.00000 DYNA PRESS> 0.00000 102.16804 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66256 255.09159 -661.75414 308.94808 DYNA PROP> 20.99640 -405.16297 261.90299 1.49959 -153.25206 DYNA INTERN> 73.32905 107.43288 0.00000 38.17409 30.28982 DYNA EXTERN> -166.06001 -478.64626 0.00000 -266.27372 0.00000 DYNA PRESS> 0.00000 102.16804 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 -406.28218 247.22535 -653.50752 299.42107 DYNA PROP> 21.49820 -403.89626 254.35675 2.38591 419.55425 DYNA INTERN> 81.35251 110.41432 0.00000 35.67206 32.53835 DYNA EXTERN> -178.36085 -470.33193 0.00000 -264.79199 0.00000 DYNA PRESS> 0.00000 -279.70283 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 -405.93339 228.06387 -633.99726 276.21410 DYNA PROP> 21.44825 -403.82017 235.36503 2.11322 -134.25171 DYNA INTERN> 87.57552 110.98983 0.00000 40.26822 35.55663 DYNA EXTERN> -176.80079 -475.19086 0.00000 -256.39583 0.00000 DYNA PRESS> 0.00000 89.50114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93339 228.06387 -633.99726 276.21410 DYNA PROP> 21.44825 -403.59371 235.36503 2.33968 -134.25171 DYNA INTERN> 87.57552 110.98983 0.00000 40.26822 35.55663 DYNA EXTERN> -176.80079 -475.19086 0.00000 -256.39583 0.00000 DYNA PRESS> 0.00000 89.50114 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 -405.96188 226.26295 -632.22483 274.03296 DYNA PROP> 21.54641 -403.64993 233.73112 2.31194 -62.86352 DYNA INTERN> 77.91340 119.44296 0.00000 35.45609 40.03242 DYNA EXTERN> -167.76751 -480.31811 0.00000 -256.98407 0.00000 DYNA PRESS> 0.00000 41.90901 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 -406.80813 259.66923 -666.47736 314.49217 DYNA PROP> 21.17272 -404.00354 266.63773 2.80459 422.26066 DYNA INTERN> 74.74429 100.43152 0.00000 37.30065 32.52691 DYNA EXTERN> -166.42589 -481.51489 0.00000 -263.53994 0.00000 DYNA PRESS> 0.00000 -281.50711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.24101 242.41594 -647.65695 293.59627 AVER PROP> 21.46624 -402.84127 249.61634 2.39975 260.83967 AVER INTERN> 81.24725 109.79760 0.00000 34.52047 35.70169 AVER EXTERN> -171.33067 -474.10236 0.00000 -263.49094 0.00000 AVER PRESS> 0.00000 -173.89311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1860.00000 2.24798 9.70945 9.34088 11.75937 FLUC PROP> 0.71891 2.22045 9.47188 0.47186 278.94694 FLUC INTERN> 6.42343 7.06043 0.00000 3.52036 4.21643 FLUC EXTERN> 6.48106 7.76766 0.00000 4.17815 0.00000 FLUC PRESS> 0.00000 185.96463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.11505121E-03 -5.11505121E-03 E AT STEP 0 : -400.28119 -400.28119 CORR. COEFFICIENT : -0.66499501 -0.66499501 VELOCITIES HAVE BEEN SCALED - 1.03441 OLD TEMPERATURE - 314.4922 NEW TEMPERATURE - 336.5085 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.8328385 VELOCITY : -1.01947580E-14 -1.68468180E-14 1.29323687E-04 ANGULAR MOMENTUM : 97.055453 -143.36691 -1.05419018E-10 KINETIC ENERGY : 2.94116214E-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> 930000 1860.00000 -388.66273 277.81462 -666.47736 336.46854 DYNA PROP> 21.17272 -386.33706 284.79106 2.32567 425.01925 DYNA INTERN> 74.74429 100.43152 0.00000 37.30065 32.52691 DYNA EXTERN> -166.42589 -481.51489 0.00000 -263.53994 0.00000 DYNA PRESS> 0.00000 -283.34616 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 -387.44829 250.04895 -637.49724 302.84080 DYNA PROP> 22.33765 -385.34139 258.07138 2.10690 323.37902 DYNA INTERN> 86.17563 111.98347 0.00000 39.03936 33.92051 DYNA EXTERN> -161.53922 -490.35839 0.00000 -256.71860 0.00000 DYNA PRESS> 0.00000 -215.58602 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 -387.32121 226.57269 -613.89390 274.40810 DYNA PROP> 22.40614 -385.49754 234.57252 1.82367 174.12739 DYNA INTERN> 94.30015 119.97239 0.00000 40.94766 40.60030 DYNA EXTERN> -162.05618 -483.88288 0.00000 -263.77534 0.00000 DYNA PRESS> 0.00000 -116.08492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97675 OLD TEMPERATURE - 274.4081 NEW TEMPERATURE - 261.7956 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.8316720 VELOCITY : -1.05335226E-16 5.16796021E-16 7.23425279E-04 ANGULAR MOMENTUM : 2.6099341 -33.230624 5.65159965E-11 KINETIC ENERGY : 9.20343967E-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> 930200 1860.40000 -397.73698 216.15692 -613.89390 261.79329 DYNA PROP> 22.40614 -395.07053 224.15446 2.66645 172.85399 DYNA INTERN> 94.30015 119.97239 0.00000 40.94766 40.60030 DYNA EXTERN> -162.05618 -483.88288 0.00000 -263.77534 0.00000 DYNA PRESS> 0.00000 -115.23599 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 -399.02943 253.00271 -652.03214 306.41819 DYNA PROP> 20.93407 -396.07862 259.88241 2.95080 58.63358 DYNA INTERN> 77.55375 119.83499 0.00000 35.18510 31.97088 DYNA EXTERN> -162.15545 -493.67170 0.00000 -260.74969 0.00000 DYNA PRESS> 0.00000 -39.08905 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 -398.55340 247.94462 -646.49802 300.29219 DYNA PROP> 21.31813 -396.09423 255.15874 2.45917 -79.51197 DYNA INTERN> 77.34813 103.85343 0.00000 32.09516 35.85021 DYNA EXTERN> -147.40617 -488.33082 0.00000 -259.90795 0.00000 DYNA PRESS> 0.00000 53.00798 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> 930400 1860.80000 -398.55340 247.94462 -646.49802 300.29219 DYNA PROP> 21.31813 -396.54958 255.15874 2.00382 -79.51197 DYNA INTERN> 77.34813 103.85343 0.00000 32.09516 35.85021 DYNA EXTERN> -147.40617 -488.33082 0.00000 -259.90795 0.00000 DYNA PRESS> 0.00000 53.00798 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 -397.95821 240.88734 -638.84554 291.74494 DYNA PROP> 22.54842 -396.23042 248.74645 1.72779 193.38398 DYNA INTERN> 74.59601 119.33011 0.00000 40.88177 42.41244 DYNA EXTERN> -173.15496 -478.89509 0.00000 -264.01583 0.00000 DYNA PRESS> 0.00000 -128.92265 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 -397.98438 232.90505 -630.88943 282.07738 DYNA PROP> 21.60807 -396.01520 240.54348 1.96918 143.19070 DYNA INTERN> 90.17709 118.43908 0.00000 29.76471 38.77917 DYNA EXTERN> -174.83377 -469.50115 0.00000 -263.71456 0.00000 DYNA PRESS> 0.00000 -95.46047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.98438 232.90505 -630.88943 282.07738 DYNA PROP> 21.60807 -393.78179 240.54348 4.20259 143.19070 DYNA INTERN> 90.17709 118.43908 0.00000 29.76471 38.77917 DYNA EXTERN> -174.83377 -469.50115 0.00000 -263.71456 0.00000 DYNA PRESS> 0.00000 -95.46047 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 -398.24060 243.97714 -642.21773 295.48707 DYNA PROP> 21.46108 -395.83748 251.33786 2.40311 517.57695 DYNA INTERN> 79.93176 111.55730 0.00000 28.27133 37.16281 DYNA EXTERN> -165.72124 -471.75592 0.00000 -261.66377 0.00000 DYNA PRESS> 0.00000 -345.05130 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 -398.19767 250.28524 -648.48292 303.12699 DYNA PROP> 21.69805 -395.72316 257.53817 2.47451 304.64262 DYNA INTERN> 80.96408 102.66496 0.00000 36.64360 38.88863 DYNA EXTERN> -173.70228 -477.03675 0.00000 -256.90516 0.00000 DYNA PRESS> 0.00000 -203.09508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.19767 250.28524 -648.48292 303.12699 DYNA PROP> 21.69805 -396.90452 257.53817 1.29315 304.64262 DYNA INTERN> 80.96408 102.66496 0.00000 36.64360 38.88863 DYNA EXTERN> -173.70228 -477.03675 0.00000 -256.90516 0.00000 DYNA PRESS> 0.00000 -203.09508 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 -397.96749 238.93762 -636.90510 289.38358 DYNA PROP> 21.95246 -395.74496 246.46819 2.22253 531.41906 DYNA INTERN> 95.04457 109.52660 0.00000 36.25985 36.18602 DYNA EXTERN> -179.02323 -473.82737 0.00000 -261.07153 0.00000 DYNA PRESS> 0.00000 -354.27937 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 -398.24689 244.80603 -643.05292 296.49097 DYNA PROP> 21.89625 -395.96224 252.24714 2.28465 125.27056 DYNA INTERN> 75.55230 108.43099 0.00000 32.75742 45.48574 DYNA EXTERN> -172.99558 -469.04603 0.00000 -263.23775 0.00000 DYNA PRESS> 0.00000 -83.51371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.28871 247.78138 -644.07009 300.09449 AVER PROP> 21.61111 -393.84920 255.09993 2.43951 252.50994 AVER INTERN> 83.05407 110.53481 0.00000 34.05140 37.80380 AVER EXTERN> -170.99792 -477.16779 0.00000 -261.34845 0.00000 AVER PRESS> 0.00000 -168.33996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1862.00000 4.19844 9.33710 9.27102 11.30840 FLUC PROP> 0.67496 4.21642 9.11214 0.44004 292.86285 FLUC INTERN> 6.50402 6.89527 0.00000 3.46167 4.34062 FLUC EXTERN> 7.29187 7.65945 0.00000 2.61002 0.00000 FLUC PRESS> 0.00000 195.24190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.81785155E-03 -9.81785155E-03 E AT STEP 0 : -388.93537 -388.93537 CORR. COEFFICIENT : -0.67217373 -0.67217373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.24689 244.80603 -643.05292 296.49097 DYNA PROP> 21.89625 -396.72961 252.24714 1.51728 125.27056 DYNA INTERN> 75.55230 108.43099 0.00000 32.75742 45.48574 DYNA EXTERN> -172.99558 -469.04603 0.00000 -263.23775 0.00000 DYNA PRESS> 0.00000 -83.51371 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 -398.44859 251.14857 -649.59716 304.17258 DYNA PROP> 20.98207 -395.87258 258.21771 2.57601 142.34979 DYNA INTERN> 74.83857 103.37604 0.00000 29.84466 42.32317 DYNA EXTERN> -164.39288 -471.07590 0.00000 -264.51081 0.00000 DYNA PRESS> 0.00000 -94.89986 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 -397.90498 232.98242 -630.88741 282.17109 DYNA PROP> 22.30884 -395.98446 240.80741 1.92052 -24.73762 DYNA INTERN> 82.42086 123.92656 0.00000 34.64652 34.77869 DYNA EXTERN> -173.95297 -466.17192 0.00000 -266.53515 0.00000 DYNA PRESS> 0.00000 16.49175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.90498 232.98242 -630.88741 282.17109 DYNA PROP> 22.30884 -394.84874 240.80741 3.05624 -24.73762 DYNA INTERN> 82.42086 123.92656 0.00000 34.64652 34.77869 DYNA EXTERN> -173.95297 -466.17192 0.00000 -266.53515 0.00000 DYNA PRESS> 0.00000 16.49175 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 -398.08837 239.15144 -637.23981 289.64255 DYNA PROP> 21.62103 -396.02512 246.66667 2.06325 166.18722 DYNA INTERN> 80.54849 104.31359 0.00000 45.39739 34.37578 DYNA EXTERN> -163.77603 -474.91888 0.00000 -263.18015 0.00000 DYNA PRESS> 0.00000 -110.79148 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 -398.27722 245.47505 -643.75226 297.30123 DYNA PROP> 20.72707 -395.96321 252.50401 2.31401 426.08749 DYNA INTERN> 78.40472 120.81011 0.00000 36.17339 41.91620 DYNA EXTERN> -176.96027 -477.57431 0.00000 -266.52210 0.00000 DYNA PRESS> 0.00000 -284.05833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.27722 245.47505 -643.75226 297.30123 DYNA PROP> 20.72707 -395.39273 252.50401 2.88448 426.08749 DYNA INTERN> 78.40472 120.81011 0.00000 36.17339 41.91620 DYNA EXTERN> -176.96027 -477.57431 0.00000 -266.52210 0.00000 DYNA PRESS> 0.00000 -284.05833 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 -397.93336 251.31434 -649.24770 304.37336 DYNA PROP> 21.63069 -395.92827 258.69807 2.00509 76.29268 DYNA INTERN> 73.38024 107.42390 0.00000 32.30455 40.96628 DYNA EXTERN> -162.47168 -480.10284 0.00000 -260.74815 0.00000 DYNA PRESS> 0.00000 -50.86179 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 -397.38572 224.09584 -621.48156 271.40832 DYNA PROP> 22.32184 -395.88839 231.81517 1.49733 -232.84518 DYNA INTERN> 77.48319 125.09399 0.00000 39.75738 44.77461 DYNA EXTERN> -174.82963 -475.87372 0.00000 -257.88739 0.00000 DYNA PRESS> 0.00000 155.23012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.38572 224.09584 -621.48156 271.40832 DYNA PROP> 22.32184 -396.11565 231.81517 1.27007 -232.84518 DYNA INTERN> 77.48319 125.09399 0.00000 39.75738 44.77461 DYNA EXTERN> -174.82963 -475.87372 0.00000 -257.88739 0.00000 DYNA PRESS> 0.00000 155.23012 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 -397.55904 232.29825 -629.85729 281.34247 DYNA PROP> 21.99464 -395.89620 239.84344 1.66284 363.91462 DYNA INTERN> 79.00345 125.51292 0.00000 38.40251 42.55338 DYNA EXTERN> -177.91978 -475.60581 0.00000 -261.80395 0.00000 DYNA PRESS> 0.00000 -242.60975 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 -397.59728 236.25855 -633.85583 286.13889 DYNA PROP> 22.07987 -395.89737 243.86341 1.69991 189.08380 DYNA INTERN> 83.16465 120.39803 0.00000 39.78917 33.80519 DYNA EXTERN> -175.63550 -475.53113 0.00000 -259.84624 0.00000 DYNA PRESS> 0.00000 -126.05587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.59728 236.25855 -633.85583 286.13889 DYNA PROP> 22.07987 -396.00509 243.86341 1.59220 189.08380 DYNA INTERN> 83.16465 120.39803 0.00000 39.78917 33.80519 DYNA EXTERN> -175.63550 -475.53113 0.00000 -259.84624 0.00000 DYNA PRESS> 0.00000 -126.05587 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 -398.17716 242.32001 -640.49716 293.48008 DYNA PROP> 21.27408 -396.05834 249.44179 2.11882 299.23937 DYNA INTERN> 82.33180 110.59259 0.00000 31.85452 37.00714 DYNA EXTERN> -166.70532 -470.91332 0.00000 -264.66457 0.00000 DYNA PRESS> 0.00000 -199.49292 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 -397.96446 231.03505 -628.99951 279.81258 DYNA PROP> 21.22297 -396.10587 238.08374 1.85859 -68.84757 DYNA INTERN> 75.41840 130.49442 0.00000 28.11204 33.97200 DYNA EXTERN> -163.03278 -470.06257 0.00000 -263.90102 0.00000 DYNA PRESS> 0.00000 45.89838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.28116 244.51830 -642.79946 296.14250 AVER PROP> 21.15940 -395.92888 251.57604 2.35228 229.60704 AVER INTERN> 79.89087 108.96033 0.00000 36.92136 38.33038 AVER EXTERN> -170.99335 -473.06930 0.00000 -262.83974 0.00000 AVER PRESS> 0.00000 -153.07136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1864.00000 0.42063 9.36341 9.64871 11.34027 FLUC PROP> 0.74153 0.08054 9.11023 0.44885 215.95159 FLUC INTERN> 6.31706 6.69238 0.00000 4.75220 4.24536 FLUC EXTERN> 5.79844 5.54324 0.00000 2.50555 0.00000 FLUC PRESS> 0.00000 143.96773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.10024992E-06 9.10024992E-06 E AT STEP 0 : -395.93344 -395.93344 CORR. COEFFICIENT : 3.26157842E-02 3.26157842E-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> 932000 1864.00000 -397.96446 231.03505 -628.99951 279.81258 DYNA PROP> 21.22297 -397.58162 238.08374 0.38284 -68.84757 DYNA INTERN> 75.41840 130.49442 0.00000 28.11204 33.97200 DYNA EXTERN> -163.03278 -470.06257 0.00000 -263.90102 0.00000 DYNA PRESS> 0.00000 45.89838 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 -397.75911 243.45334 -641.21245 294.85269 DYNA PROP> 21.80757 -396.03484 250.55927 1.72426 -58.93474 DYNA INTERN> 95.61368 100.55199 0.00000 40.26536 32.13703 DYNA EXTERN> -169.10128 -476.24073 0.00000 -264.43850 0.00000 DYNA PRESS> 0.00000 39.28983 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 -398.18885 244.14174 -642.33059 295.68643 DYNA PROP> 20.50926 -396.06479 250.82669 2.12405 -99.65132 DYNA INTERN> 69.86511 112.05258 0.00000 31.56377 37.47677 DYNA EXTERN> -163.47606 -468.08018 0.00000 -261.73257 0.00000 DYNA PRESS> 0.00000 66.43421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.18885 244.14174 -642.33059 295.68643 DYNA PROP> 20.50926 -398.23450 250.82669 -0.04565 -99.65132 DYNA INTERN> 69.86511 112.05258 0.00000 31.56377 37.47677 DYNA EXTERN> -163.47606 -468.08018 0.00000 -261.73257 0.00000 DYNA PRESS> 0.00000 66.43421 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 -398.33734 238.74430 -637.08165 289.14945 DYNA PROP> 20.08183 -396.06406 245.39293 2.27328 126.78122 DYNA INTERN> 71.91804 121.82258 0.00000 37.11594 34.79414 DYNA EXTERN> -178.65637 -462.80317 0.00000 -261.27281 0.00000 DYNA PRESS> 0.00000 -84.52081 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 -397.13301 232.10586 -629.23887 281.10946 DYNA PROP> 21.52551 -395.88722 239.56896 1.24579 904.21074 DYNA INTERN> 86.82188 113.32628 0.00000 31.66162 35.49409 DYNA EXTERN> -166.41909 -470.94190 0.00000 -259.18175 0.00000 DYNA PRESS> 0.00000 -602.80716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.13301 232.10586 -629.23887 281.10946 DYNA PROP> 21.52551 -396.04645 239.56896 1.08656 904.21074 DYNA INTERN> 86.82188 113.32628 0.00000 31.66162 35.49409 DYNA EXTERN> -166.41909 -470.94190 0.00000 -259.18175 0.00000 DYNA PRESS> 0.00000 -602.80716 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 -398.25508 252.69448 -650.94956 306.04488 DYNA PROP> 20.63625 -395.87553 259.35697 2.37955 66.08919 DYNA INTERN> 78.46333 98.26914 0.00000 37.77963 37.24540 DYNA EXTERN> -164.23774 -479.62948 0.00000 -258.83985 0.00000 DYNA PRESS> 0.00000 -44.05946 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 -397.71870 217.46949 -615.18819 263.38297 DYNA PROP> 21.12852 -395.98288 224.93615 1.73582 291.89522 DYNA INTERN> 85.47178 128.55009 0.00000 38.77274 36.23200 DYNA EXTERN> -177.62198 -467.53575 0.00000 -259.05709 0.00000 DYNA PRESS> 0.00000 -194.59682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.71870 217.46949 -615.18819 263.38297 DYNA PROP> 21.12852 -393.33061 224.93615 4.38809 291.89522 DYNA INTERN> 85.47178 128.55009 0.00000 38.77274 36.23200 DYNA EXTERN> -177.62198 -467.53575 0.00000 -259.05709 0.00000 DYNA PRESS> 0.00000 -194.59682 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 -398.15224 235.18575 -633.33799 284.83960 DYNA PROP> 20.58248 -395.93069 242.23856 2.22154 -96.03997 DYNA INTERN> 74.97530 116.68092 0.00000 38.68680 37.19702 DYNA EXTERN> -164.85999 -478.43134 0.00000 -257.58670 0.00000 DYNA PRESS> 0.00000 64.02665 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 -398.52449 240.49389 -639.01838 291.26843 DYNA PROP> 20.53560 -395.85816 246.98067 2.66633 281.21451 DYNA INTERN> 77.22931 108.67721 0.00000 39.80346 33.27108 DYNA EXTERN> -167.79311 -469.16189 0.00000 -261.04444 0.00000 DYNA PRESS> 0.00000 -187.47634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.52449 240.49389 -639.01838 291.26843 DYNA PROP> 20.53560 -394.41119 246.98067 4.11330 281.21451 DYNA INTERN> 77.22931 108.67721 0.00000 39.80346 33.27108 DYNA EXTERN> -167.79311 -469.16189 0.00000 -261.04444 0.00000 DYNA PRESS> 0.00000 -187.47634 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 -398.70883 242.93554 -641.64438 294.22558 DYNA PROP> 20.29853 -396.12086 249.36215 2.58798 406.36504 DYNA INTERN> 82.03258 107.93546 0.00000 41.63164 34.20632 DYNA EXTERN> -167.49990 -471.50556 0.00000 -268.44492 0.00000 DYNA PRESS> 0.00000 -270.91003 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 -398.05150 250.06331 -648.11481 302.85820 DYNA PROP> 20.78125 -395.91606 256.95129 2.13544 299.61446 DYNA INTERN> 79.16926 109.61192 0.00000 37.14224 31.05233 DYNA EXTERN> -168.09873 -472.77747 0.00000 -264.21436 0.00000 DYNA PRESS> 0.00000 -199.74298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.20648 243.41115 -641.61763 294.80159 AVER PROP> 20.66235 -395.95717 250.15736 2.24931 257.58540 AVER INTERN> 78.74541 108.96898 0.00000 37.04231 36.88207 AVER EXTERN> -169.06442 -472.86849 0.00000 -261.32348 0.00000 AVER PRESS> 0.00000 -171.72360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1866.00000 0.33715 8.13405 8.34287 9.85136 FLUC PROP> 0.58047 0.09867 7.91820 0.35360 251.07571 FLUC INTERN> 5.92757 7.50761 0.00000 4.24428 4.08324 FLUC EXTERN> 6.03314 5.40556 0.00000 3.44687 0.00000 FLUC PRESS> 0.00000 167.38380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.23755394E-05 5.23755394E-05 E AT STEP 0 : -395.98338 -395.98338 CORR. COEFFICIENT : 0.15322916 0.15322916 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.05150 250.06331 -648.11481 302.85820 DYNA PROP> 20.78125 -396.24022 256.95129 1.81128 299.61446 DYNA INTERN> 79.16926 109.61192 0.00000 37.14224 31.05233 DYNA EXTERN> -168.09873 -472.77747 0.00000 -264.21436 0.00000 DYNA PRESS> 0.00000 -199.74298 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 -398.26048 251.37142 -649.63189 304.44248 DYNA PROP> 20.31953 -395.65254 257.93843 2.60794 289.62964 DYNA INTERN> 68.14864 108.57541 0.00000 30.66693 39.65420 DYNA EXTERN> -168.51816 -469.92987 0.00000 -258.22904 0.00000 DYNA PRESS> 0.00000 -193.08642 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 -397.85770 244.55080 -642.40850 296.18185 DYNA PROP> 20.96357 -395.74564 251.71869 2.11207 200.40591 DYNA INTERN> 85.73704 114.97518 0.00000 38.87865 30.39564 DYNA EXTERN> -174.46982 -476.67966 0.00000 -261.24554 0.00000 DYNA PRESS> 0.00000 -133.60394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.85770 244.55080 -642.40850 296.18185 DYNA PROP> 20.96357 -395.69116 251.71869 2.16654 200.40591 DYNA INTERN> 85.73704 114.97518 0.00000 38.87865 30.39564 DYNA EXTERN> -174.46982 -476.67966 0.00000 -261.24554 0.00000 DYNA PRESS> 0.00000 -133.60394 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 -398.90582 256.53069 -655.43650 310.69101 DYNA PROP> 19.98758 -395.66369 262.65877 3.24213 -302.50368 DYNA INTERN> 68.95834 100.82299 0.00000 33.54741 29.78924 DYNA EXTERN> -157.37105 -470.75564 0.00000 -260.42779 0.00000 DYNA PRESS> 0.00000 201.66912 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 -398.13534 241.13316 -639.26850 292.04266 DYNA PROP> 20.79597 -395.82575 248.00147 2.30959 304.25621 DYNA INTERN> 78.54459 110.41885 0.00000 41.76450 30.87874 DYNA EXTERN> -162.17699 -476.15387 0.00000 -262.54432 0.00000 DYNA PRESS> 0.00000 -202.83748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.13534 241.13316 -639.26850 292.04266 DYNA PROP> 20.79597 -394.49143 248.00147 3.64391 304.25621 DYNA INTERN> 78.54459 110.41885 0.00000 41.76450 30.87874 DYNA EXTERN> -162.17699 -476.15387 0.00000 -262.54432 0.00000 DYNA PRESS> 0.00000 -202.83748 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 -397.77908 233.59678 -631.37586 282.91515 DYNA PROP> 21.59950 -395.79148 240.87691 1.98760 487.95753 DYNA INTERN> 75.95440 110.65301 0.00000 44.24680 41.79251 DYNA EXTERN> -169.99309 -468.81221 0.00000 -265.21728 0.00000 DYNA PRESS> 0.00000 -325.30502 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 -397.63797 237.44290 -635.08087 287.57329 DYNA PROP> 22.15304 -395.84046 244.78003 1.79751 60.06654 DYNA INTERN> 90.53369 113.36483 0.00000 29.93107 40.27137 DYNA EXTERN> -174.15666 -473.36220 0.00000 -261.66297 0.00000 DYNA PRESS> 0.00000 -40.04436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.63797 237.44290 -635.08087 287.57329 DYNA PROP> 22.15304 -397.09304 244.78003 0.54493 60.06654 DYNA INTERN> 90.53369 113.36483 0.00000 29.93107 40.27137 DYNA EXTERN> -174.15666 -473.36220 0.00000 -261.66297 0.00000 DYNA PRESS> 0.00000 -40.04436 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 -398.17859 241.60077 -639.77936 292.60899 DYNA PROP> 21.30319 -395.86886 248.50625 2.30973 538.64500 DYNA INTERN> 89.72240 110.40951 0.00000 37.83160 33.54682 DYNA EXTERN> -172.02980 -475.11097 0.00000 -264.14892 0.00000 DYNA PRESS> 0.00000 -359.09667 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 -397.72132 248.96554 -646.68686 301.52866 DYNA PROP> 21.97850 -395.72509 256.42530 1.99623 63.15744 DYNA INTERN> 82.85120 102.18943 0.00000 36.52956 48.30598 DYNA EXTERN> -178.88488 -478.59340 0.00000 -259.08474 0.00000 DYNA PRESS> 0.00000 -42.10496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.72132 248.96554 -646.68686 301.52866 DYNA PROP> 21.97850 -394.67028 256.42530 3.05103 63.15744 DYNA INTERN> 82.85120 102.18943 0.00000 36.52956 48.30598 DYNA EXTERN> -178.88488 -478.59340 0.00000 -259.08474 0.00000 DYNA PRESS> 0.00000 -42.10496 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 -398.78501 257.39847 -656.18347 311.74200 DYNA PROP> 20.93350 -395.66475 264.01634 3.12026 128.71369 DYNA INTERN> 73.12703 112.11394 0.00000 38.14112 35.30675 DYNA EXTERN> -175.40745 -478.85487 0.00000 -260.61000 0.00000 DYNA PRESS> 0.00000 -85.80913 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 -397.55648 234.52940 -632.08587 284.04467 DYNA PROP> 22.03092 -395.76223 242.36972 1.79424 396.10112 DYNA INTERN> 89.03068 116.82847 0.00000 33.84840 34.02527 DYNA EXTERN> -172.26635 -476.69278 0.00000 -256.85957 0.00000 DYNA PRESS> 0.00000 -264.06742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.08434 245.37628 -643.46062 297.18162 AVER PROP> 21.23806 -395.75329 252.37075 2.33105 266.88004 AVER INTERN> 80.29351 109.02861 0.00000 36.43973 37.41698 AVER EXTERN> -171.93193 -473.33829 0.00000 -261.36923 0.00000 AVER PRESS> 0.00000 -177.92003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1868.00000 0.36653 8.88937 9.10836 10.76615 FLUC PROP> 0.63155 0.08052 8.70500 0.39306 231.03809 FLUC INTERN> 6.08512 6.67177 0.00000 4.20106 4.30298 FLUC EXTERN> 6.80857 5.09447 0.00000 2.34092 0.00000 FLUC PRESS> 0.00000 154.02540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.85606739E-05 -2.85606739E-05 E AT STEP 0 : -395.73900 -395.73900 CORR. COEFFICIENT : -0.10238816 -0.10238816 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.55648 234.52940 -632.08587 284.04467 DYNA PROP> 22.03092 -395.30324 242.36972 2.25324 396.10112 DYNA INTERN> 89.03068 116.82847 0.00000 33.84840 34.02527 DYNA EXTERN> -172.26635 -476.69278 0.00000 -256.85957 0.00000 DYNA PRESS> 0.00000 -264.06742 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 -398.10504 244.52572 -642.63076 296.15148 DYNA PROP> 21.86950 -395.79194 251.90305 2.31310 108.57172 DYNA INTERN> 85.52432 112.46651 0.00000 38.45019 34.79158 DYNA EXTERN> -175.47448 -478.80389 0.00000 -259.58500 0.00000 DYNA PRESS> 0.00000 -72.38115 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 -398.63141 257.06255 -655.69395 311.33516 DYNA PROP> 20.92493 -395.63213 263.83827 2.99928 598.65940 DYNA INTERN> 78.11418 113.73690 0.00000 34.92489 39.45553 DYNA EXTERN> -183.35926 -478.17806 0.00000 -260.38813 0.00000 DYNA PRESS> 0.00000 -399.10626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.63141 257.06255 -655.69395 311.33516 DYNA PROP> 20.92493 -396.07836 263.83827 2.55305 598.65940 DYNA INTERN> 78.11418 113.73690 0.00000 34.92489 39.45553 DYNA EXTERN> -183.35926 -478.17806 0.00000 -260.38813 0.00000 DYNA PRESS> 0.00000 -399.10626 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 -397.97470 246.47663 -644.45133 298.51428 DYNA PROP> 22.01835 -395.77739 254.02541 2.19731 83.22030 DYNA INTERN> 84.04861 105.16341 0.00000 30.53229 38.82626 DYNA EXTERN> -164.28875 -480.55564 0.00000 -258.17751 0.00000 DYNA PRESS> 0.00000 -55.48020 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 -398.63652 260.09318 -658.72970 315.00563 DYNA PROP> 21.40126 -395.79045 267.07301 2.84607 172.15204 DYNA INTERN> 77.31032 103.32179 0.00000 38.95749 35.09409 DYNA EXTERN> -169.71737 -481.80991 0.00000 -261.88610 0.00000 DYNA PRESS> 0.00000 -114.76803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.63652 260.09318 -658.72970 315.00563 DYNA PROP> 21.40126 -396.69230 267.07301 1.94422 172.15204 DYNA INTERN> 77.31032 103.32179 0.00000 38.95749 35.09409 DYNA EXTERN> -169.71737 -481.80991 0.00000 -261.88610 0.00000 DYNA PRESS> 0.00000 -114.76803 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 -397.86927 247.00630 -644.87557 299.15577 DYNA PROP> 22.15220 -395.90116 254.67782 1.96811 324.29371 DYNA INTERN> 84.42355 107.68051 0.00000 37.04170 39.81846 DYNA EXTERN> -175.22176 -474.74300 0.00000 -263.87503 0.00000 DYNA PRESS> 0.00000 -216.19580 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 -399.07526 257.32275 -656.39802 311.65030 DYNA PROP> 20.74133 -395.96854 264.03536 3.10672 207.73741 DYNA INTERN> 77.35934 103.77392 0.00000 37.42659 30.35149 DYNA EXTERN> -165.57287 -474.60562 0.00000 -265.13088 0.00000 DYNA PRESS> 0.00000 -138.49161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.07526 257.32275 -656.39802 311.65030 DYNA PROP> 20.74133 -400.54875 264.03536 -1.47349 207.73741 DYNA INTERN> 77.35934 103.77392 0.00000 37.42659 30.35149 DYNA EXTERN> -165.57287 -474.60562 0.00000 -265.13088 0.00000 DYNA PRESS> 0.00000 -138.49161 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 -397.72285 232.92893 -630.65178 282.10631 DYNA PROP> 22.31645 -395.89059 240.76096 1.83226 216.42797 DYNA INTERN> 83.68761 114.82280 0.00000 42.75247 38.19209 DYNA EXTERN> -169.31577 -477.72979 0.00000 -263.06119 0.00000 DYNA PRESS> 0.00000 -144.28532 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 -398.25202 249.54463 -647.79665 302.23001 DYNA PROP> 21.76211 -395.85576 256.89465 2.39627 615.97688 DYNA INTERN> 86.44441 97.42087 0.00000 40.74336 33.51708 DYNA EXTERN> -170.87047 -475.32023 0.00000 -259.73167 0.00000 DYNA PRESS> 0.00000 -410.65125 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> 934800 1869.60000 -398.25202 249.54463 -647.79665 302.23001 DYNA PROP> 21.76211 -393.89904 256.89465 4.35299 615.97688 DYNA INTERN> 86.44441 97.42087 0.00000 40.74336 33.51708 DYNA EXTERN> -170.87047 -475.32023 0.00000 -259.73167 0.00000 DYNA PRESS> 0.00000 -410.65125 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 -398.12092 254.12931 -652.25023 307.78263 DYNA PROP> 21.76418 -395.69043 261.49150 2.43049 -55.06611 DYNA INTERN> 81.31407 112.93625 0.00000 42.35111 33.13108 DYNA EXTERN> -177.92005 -487.67916 0.00000 -256.38352 0.00000 DYNA PRESS> 0.00000 36.71074 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 -398.59224 240.83167 -639.42391 291.67752 DYNA PROP> 21.15672 -395.76266 247.64340 2.82958 14.91001 DYNA INTERN> 69.93957 124.23024 0.00000 39.05675 37.48591 DYNA EXTERN> -173.21089 -480.17344 0.00000 -256.75204 0.00000 DYNA PRESS> 0.00000 -9.94001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.22011 246.30498 -644.52510 298.30639 AVER PROP> 21.59755 -395.78976 253.59372 2.43035 247.60676 AVER INTERN> 82.31343 110.73507 0.00000 38.54351 36.23460 AVER EXTERN> -172.17829 -479.47577 0.00000 -260.69765 0.00000 AVER PRESS> 0.00000 -165.07117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1870.00000 0.38698 8.63510 8.87016 10.45819 FLUC PROP> 0.59744 0.09158 8.41912 0.41125 252.30699 FLUC INTERN> 5.73945 6.30816 0.00000 3.97268 4.14539 FLUC EXTERN> 6.27662 6.78417 0.00000 3.18139 0.00000 FLUC PRESS> 0.00000 168.20466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.75099344E-05 -8.75099344E-05 E AT STEP 0 : -395.74596 -395.74596 CORR. COEFFICIENT : -0.27585628 -0.27585628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.59224 240.83167 -639.42391 291.67752 DYNA PROP> 21.15672 -396.41973 247.64340 2.17251 14.91001 DYNA INTERN> 69.93957 124.23024 0.00000 39.05675 37.48591 DYNA EXTERN> -173.21089 -480.17344 0.00000 -256.75204 0.00000 DYNA PRESS> 0.00000 -9.94001 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 -397.96791 245.19507 -643.16299 296.96215 DYNA PROP> 21.95550 -395.68762 252.53770 2.28030 268.33714 DYNA INTERN> 80.48606 103.73496 0.00000 37.46771 48.23971 DYNA EXTERN> -174.62381 -483.13587 0.00000 -255.33175 0.00000 DYNA PRESS> 0.00000 -178.89143 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 -398.84489 244.25876 -643.10365 295.82815 DYNA PROP> 20.75140 -395.80038 250.97963 3.04452 336.79050 DYNA INTERN> 81.09621 109.91118 0.00000 40.75329 34.12477 DYNA EXTERN> -168.43470 -479.46263 0.00000 -261.09178 0.00000 DYNA PRESS> 0.00000 -224.52700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.84489 244.25876 -643.10365 295.82815 DYNA PROP> 20.75140 -396.52651 250.97963 2.31839 336.79050 DYNA INTERN> 81.09621 109.91118 0.00000 40.75329 34.12477 DYNA EXTERN> -168.43470 -479.46263 0.00000 -261.09178 0.00000 DYNA PRESS> 0.00000 -224.52700 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 -398.34275 256.84509 -655.18785 311.07179 DYNA PROP> 21.22674 -396.07018 263.99904 2.27257 122.56074 DYNA INTERN> 82.24500 115.01705 0.00000 33.07800 28.97818 DYNA EXTERN> -162.15901 -489.58410 0.00000 -262.76297 0.00000 DYNA PRESS> 0.00000 -81.70716 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 -398.41488 253.69792 -652.11280 307.26017 DYNA PROP> 21.08344 -396.07760 260.84760 2.33727 389.97654 DYNA INTERN> 71.98020 113.10548 0.00000 40.68235 40.47781 DYNA EXTERN> -177.90342 -476.42201 0.00000 -264.03320 0.00000 DYNA PRESS> 0.00000 -259.98436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.41488 253.69792 -652.11280 307.26017 DYNA PROP> 21.08344 -397.18806 260.84760 1.22682 389.97654 DYNA INTERN> 71.98020 113.10548 0.00000 40.68235 40.47781 DYNA EXTERN> -177.90342 -476.42201 0.00000 -264.03320 0.00000 DYNA PRESS> 0.00000 -259.98436 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 -398.18688 239.17279 -637.35967 289.66841 DYNA PROP> 21.40076 -395.95822 246.50783 2.22866 217.96577 DYNA INTERN> 80.56644 108.77251 0.00000 36.60391 46.21494 DYNA EXTERN> -170.73560 -477.42167 0.00000 -261.36020 0.00000 DYNA PRESS> 0.00000 -145.31052 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 -397.67972 245.48388 -643.16360 297.31193 DYNA PROP> 21.77711 -395.89562 253.24487 1.78410 329.74608 DYNA INTERN> 77.37238 118.76929 0.00000 34.85034 40.78451 DYNA EXTERN> -182.78154 -468.43510 0.00000 -263.72348 0.00000 DYNA PRESS> 0.00000 -219.83072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.67972 245.48388 -643.16360 297.31193 DYNA PROP> 21.77711 -396.16579 253.24487 1.51392 329.74608 DYNA INTERN> 77.37238 118.76929 0.00000 34.85034 40.78451 DYNA EXTERN> -182.78154 -468.43510 0.00000 -263.72348 0.00000 DYNA PRESS> 0.00000 -219.83072 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 -398.31679 238.99079 -637.30758 289.44798 DYNA PROP> 21.71507 -395.86163 246.10870 2.45516 211.60215 DYNA INTERN> 82.50544 112.92385 0.00000 41.05189 32.94396 DYNA EXTERN> -178.01958 -462.70477 0.00000 -266.00838 0.00000 DYNA PRESS> 0.00000 -141.06810 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 -397.65605 235.89494 -633.55099 285.69852 DYNA PROP> 21.93565 -395.77306 243.45289 1.88299 83.34847 DYNA INTERN> 87.39500 105.38347 0.00000 45.31331 41.18636 DYNA EXTERN> -166.58005 -481.19638 0.00000 -265.05271 0.00000 DYNA PRESS> 0.00000 -55.56565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.65605 235.89494 -633.55099 285.69852 DYNA PROP> 21.93565 -393.80249 243.45289 3.85356 83.34847 DYNA INTERN> 87.39500 105.38347 0.00000 45.31331 41.18636 DYNA EXTERN> -166.58005 -481.19638 0.00000 -265.05271 0.00000 DYNA PRESS> 0.00000 -55.56565 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 -397.98519 250.44351 -648.42870 303.31867 DYNA PROP> 21.35845 -395.71410 257.56206 2.27109 126.22085 DYNA INTERN> 80.54363 111.38116 0.00000 32.39708 34.33152 DYNA EXTERN> -166.86131 -476.47635 0.00000 -263.74442 0.00000 DYNA PRESS> 0.00000 -84.14723 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 -397.76182 249.67854 -647.44036 302.39220 DYNA PROP> 21.97540 -395.68354 257.01143 2.07828 217.87860 DYNA INTERN> 92.55053 107.21823 0.00000 39.22085 30.47356 DYNA EXTERN> -166.77788 -486.64937 0.00000 -263.47627 0.00000 DYNA PRESS> 0.00000 -145.25240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.23770 246.76486 -645.00256 298.86336 AVER PROP> 21.39668 -395.85091 253.92518 2.38678 262.32843 AVER INTERN> 81.24038 110.34927 0.00000 37.27208 37.33615 AVER EXTERN> -171.23214 -477.10611 0.00000 -262.86219 0.00000 AVER PRESS> 0.00000 -174.88562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1872.00000 0.41167 8.98376 9.24477 10.88047 FLUC PROP> 0.63251 0.14136 8.73574 0.42113 247.44776 FLUC INTERN> 6.37671 6.92445 0.00000 4.17998 4.54365 FLUC EXTERN> 6.12229 7.17874 0.00000 3.53166 0.00000 FLUC PRESS> 0.00000 164.96517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42033493E-04 1.42033493E-04 E AT STEP 0 : -395.92200 -395.92200 CORR. COEFFICIENT : 0.29006028 0.29006028 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.76182 249.67854 -647.44036 302.39220 DYNA PROP> 21.97540 -394.03059 257.01143 3.73123 217.87860 DYNA INTERN> 92.55053 107.21823 0.00000 39.22085 30.47356 DYNA EXTERN> -166.77788 -486.64937 0.00000 -263.47627 0.00000 DYNA PRESS> 0.00000 -145.25240 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 -397.66184 244.72372 -642.38556 296.39128 DYNA PROP> 21.40895 -395.65807 251.86659 2.00377 150.88277 DYNA INTERN> 87.08523 118.04715 0.00000 36.64911 35.89785 DYNA EXTERN> -171.26316 -489.67733 0.00000 -259.12440 0.00000 DYNA PRESS> 0.00000 -100.58852 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 -397.74467 254.12177 -651.86644 307.77351 DYNA PROP> 21.18424 -395.59210 261.25680 2.15257 445.19210 DYNA INTERN> 77.84029 116.75653 0.00000 28.13975 43.56114 DYNA EXTERN> -180.41897 -475.57018 0.00000 -262.17501 0.00000 DYNA PRESS> 0.00000 -296.79473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98551 OLD TEMPERATURE - 307.7735 NEW TEMPERATURE - 298.9217 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.8662968 VELOCITY : 6.13677914E-15 -3.03043480E-14 5.14082559E-03 ANGULAR MOMENTUM : -92.572138 -146.18944 -5.13837865E-11 KINETIC ENERGY : 4.64759791E-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> 936200 1872.40000 -405.13130 246.73514 -651.86644 298.82737 DYNA PROP> 21.18424 -402.75208 253.86899 2.37922 444.40137 DYNA INTERN> 77.84029 116.75653 0.00000 28.13975 43.56114 DYNA EXTERN> -180.41897 -475.57018 0.00000 -262.17501 0.00000 DYNA PRESS> 0.00000 -296.26758 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 -405.50931 249.16520 -654.67451 301.77048 DYNA PROP> 20.59818 -403.25916 255.92098 2.25015 385.80989 DYNA INTERN> 78.94472 112.89953 0.00000 39.16240 27.29381 DYNA EXTERN> -163.23516 -487.57706 0.00000 -262.16275 0.00000 DYNA PRESS> 0.00000 -257.20659 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 -405.55337 239.59875 -645.15212 290.18430 DYNA PROP> 20.97743 -403.33825 246.39700 2.21511 127.96103 DYNA INTERN> 80.69262 105.97288 0.00000 39.96773 43.81670 DYNA EXTERN> -168.38560 -481.92481 0.00000 -265.29165 0.00000 DYNA PRESS> 0.00000 -85.30735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.55337 239.59875 -645.15212 290.18430 DYNA PROP> 20.97743 -404.98772 246.39700 0.56565 127.96103 DYNA INTERN> 80.69262 105.97288 0.00000 39.96773 43.81670 DYNA EXTERN> -168.38560 -481.92481 0.00000 -265.29165 0.00000 DYNA PRESS> 0.00000 -85.30735 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 -404.85862 238.39533 -643.25395 288.72681 DYNA PROP> 21.60955 -403.29558 245.74572 1.56304 323.85360 DYNA INTERN> 82.86490 111.16731 0.00000 33.33964 42.68842 DYNA EXTERN> -169.09825 -480.36143 0.00000 -263.85455 0.00000 DYNA PRESS> 0.00000 -215.90240 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 -405.51511 243.92807 -649.44318 295.42765 DYNA PROP> 20.76725 -403.31872 250.61537 2.19638 241.47729 DYNA INTERN> 80.50353 106.84009 0.00000 36.10873 43.27476 DYNA EXTERN> -172.16847 -478.66890 0.00000 -265.33291 0.00000 DYNA PRESS> 0.00000 -160.98486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.51511 243.92807 -649.44318 295.42765 DYNA PROP> 20.76725 -403.95757 250.61537 1.55754 241.47729 DYNA INTERN> 80.50353 106.84009 0.00000 36.10873 43.27476 DYNA EXTERN> -172.16847 -478.66890 0.00000 -265.33291 0.00000 DYNA PRESS> 0.00000 -160.98486 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 -405.46188 242.25929 -647.72117 293.40655 DYNA PROP> 20.99021 -403.30122 248.97370 2.16066 431.20802 DYNA INTERN> 84.90120 108.93419 0.00000 44.37414 29.60661 DYNA EXTERN> -169.02307 -480.35049 0.00000 -266.16374 0.00000 DYNA PRESS> 0.00000 -287.47201 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 -405.59516 237.80083 -643.39599 288.00679 DYNA PROP> 20.90520 -403.28412 244.50699 2.31104 479.83231 DYNA INTERN> 87.75609 102.64262 0.00000 46.78947 33.19308 DYNA EXTERN> -176.12989 -474.31561 0.00000 -263.33176 0.00000 DYNA PRESS> 0.00000 -319.88821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.59516 237.80083 -643.39599 288.00679 DYNA PROP> 20.90520 -400.27034 244.50699 5.32482 479.83231 DYNA INTERN> 87.75609 102.64262 0.00000 46.78947 33.19308 DYNA EXTERN> -176.12989 -474.31561 0.00000 -263.33176 0.00000 DYNA PRESS> 0.00000 -319.88821 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 -406.12834 244.32941 -650.45775 295.91372 DYNA PROP> 20.05606 -403.34886 250.63911 2.77949 -484.09951 DYNA INTERN> 74.41217 112.14978 0.00000 36.64347 31.54927 DYNA EXTERN> -163.59751 -478.54116 0.00000 -263.07377 0.00000 DYNA PRESS> 0.00000 322.73301 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 -406.19844 234.86722 -641.06566 284.45382 DYNA PROP> 19.97813 -403.12834 241.11299 3.07011 429.13864 DYNA INTERN> 75.28297 123.37204 0.00000 33.99600 36.86310 DYNA EXTERN> -185.50783 -462.12672 0.00000 -262.94523 0.00000 DYNA PRESS> 0.00000 -286.09243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.99727 245.45378 -649.45106 297.27548 AVER PROP> 20.86698 -401.73712 252.23392 2.26015 247.98231 AVER INTERN> 80.06517 109.33356 0.00000 37.58877 35.86525 AVER EXTERN> -171.78059 -477.82786 0.00000 -262.69536 0.00000 AVER PRESS> 0.00000 -165.32154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1874.00000 3.05685 9.21526 8.97772 11.16085 FLUC PROP> 0.65175 3.06150 9.02777 0.40533 306.68951 FLUC INTERN> 5.92834 6.51620 0.00000 4.19540 4.38833 FLUC EXTERN> 6.55566 6.63249 0.00000 2.29028 0.00000 FLUC PRESS> 0.00000 204.45967 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.43635287E-03 -7.43635287E-03 E AT STEP 0 : -398.01522 -398.01522 CORR. COEFFICIENT : -0.70118853 -0.70118853 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19844 234.86722 -641.06566 284.45382 DYNA PROP> 19.97813 -404.64776 241.11299 1.55068 429.13864 DYNA INTERN> 75.28297 123.37204 0.00000 33.99600 36.86310 DYNA EXTERN> -185.50783 -462.12672 0.00000 -262.94523 0.00000 DYNA PRESS> 0.00000 -286.09243 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 -405.55056 247.05381 -652.60436 299.21331 DYNA PROP> 21.48961 -403.34393 254.21515 2.20663 500.47444 DYNA INTERN> 82.33400 110.05436 0.00000 33.59284 32.42909 DYNA EXTERN> -158.34861 -493.09620 0.00000 -259.56983 0.00000 DYNA PRESS> 0.00000 -333.64963 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 -405.54210 248.75435 -654.29645 301.27288 DYNA PROP> 21.70782 -403.35744 255.82055 2.18466 329.04018 DYNA INTERN> 87.50589 102.44174 0.00000 39.00887 32.51247 DYNA EXTERN> -179.08026 -477.09304 0.00000 -259.59213 0.00000 DYNA PRESS> 0.00000 -219.36012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.54210 248.75435 -654.29645 301.27288 DYNA PROP> 21.70782 -405.49698 255.82055 0.04512 329.04018 DYNA INTERN> 87.50589 102.44174 0.00000 39.00887 32.51247 DYNA EXTERN> -179.08026 -477.09304 0.00000 -259.59213 0.00000 DYNA PRESS> 0.00000 -219.36012 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 -405.06673 224.12867 -629.19540 271.44808 DYNA PROP> 22.41389 -403.36498 231.81459 1.70175 336.50777 DYNA INTERN> 92.27183 117.09264 0.00000 41.55415 39.22696 DYNA EXTERN> -175.73948 -480.70152 0.00000 -262.89998 0.00000 DYNA PRESS> 0.00000 -224.33851 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 -404.84623 217.93228 -622.77852 263.94348 DYNA PROP> 22.14192 -403.31764 225.70422 1.52859 213.55249 DYNA INTERN> 75.59070 138.98300 0.00000 41.43396 41.12059 DYNA EXTERN> -176.17385 -480.76447 0.00000 -262.96844 0.00000 DYNA PRESS> 0.00000 -142.36833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84623 217.93228 -622.77852 263.94348 DYNA PROP> 22.14192 -402.90569 225.70422 1.94054 213.55249 DYNA INTERN> 75.59070 138.98300 0.00000 41.43396 41.12059 DYNA EXTERN> -176.17385 -480.76447 0.00000 -262.96844 0.00000 DYNA PRESS> 0.00000 -142.36833 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 -405.34586 232.46654 -637.81240 281.54629 DYNA PROP> 21.80657 -403.29352 239.76721 2.05234 279.77193 DYNA INTERN> 86.49536 122.42751 0.00000 37.94078 29.42630 DYNA EXTERN> -184.24263 -469.12658 0.00000 -260.73315 0.00000 DYNA PRESS> 0.00000 -186.51462 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 -405.85019 248.19084 -654.04103 300.59041 DYNA PROP> 20.65952 -403.28934 254.94753 2.56084 387.34151 DYNA INTERN> 78.93794 105.18744 0.00000 35.97434 44.34615 DYNA EXTERN> -180.72140 -474.05261 0.00000 -263.71290 0.00000 DYNA PRESS> 0.00000 -258.22767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.85019 248.19084 -654.04103 300.59041 DYNA PROP> 20.65952 -404.51726 254.94753 1.33292 387.34151 DYNA INTERN> 78.93794 105.18744 0.00000 35.97434 44.34615 DYNA EXTERN> -180.72140 -474.05261 0.00000 -263.71290 0.00000 DYNA PRESS> 0.00000 -258.22767 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 -405.05620 224.71513 -629.77133 272.15836 DYNA PROP> 22.00691 -403.30535 232.42239 1.75085 452.66601 DYNA INTERN> 92.83261 114.87759 0.00000 38.87591 32.41326 DYNA EXTERN> -164.30830 -477.42151 0.00000 -267.04089 0.00000 DYNA PRESS> 0.00000 -301.77734 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 -405.96579 247.55176 -653.51754 299.81639 DYNA PROP> 20.83444 -403.36732 254.44729 2.59847 221.48817 DYNA INTERN> 78.15045 105.85165 0.00000 41.46363 31.53982 DYNA EXTERN> -164.74295 -482.11100 0.00000 -263.66914 0.00000 DYNA PRESS> 0.00000 -147.65878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.96579 247.55176 -653.51754 299.81639 DYNA PROP> 20.83444 -401.81639 254.44729 4.14940 221.48817 DYNA INTERN> 78.15045 105.85165 0.00000 41.46363 31.53982 DYNA EXTERN> -164.74295 -482.11100 0.00000 -263.66914 0.00000 DYNA PRESS> 0.00000 -147.65878 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 -405.29947 236.65689 -641.95636 286.62134 DYNA PROP> 21.89275 -403.25744 244.22666 2.04203 -268.28831 DYNA INTERN> 81.08975 113.65379 0.00000 39.13786 38.17367 DYNA EXTERN> -171.68134 -480.06417 0.00000 -262.26592 0.00000 DYNA PRESS> 0.00000 178.85888 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 -404.77374 222.47854 -627.25228 269.44956 DYNA PROP> 22.33124 -403.22119 230.42110 1.55254 48.46688 DYNA INTERN> 86.60572 107.89072 0.00000 40.00863 37.30738 DYNA EXTERN> -153.29981 -486.71986 0.00000 -259.04507 0.00000 DYNA PRESS> 0.00000 -32.31125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.64347 244.09283 -649.73630 295.62720 AVER PROP> 21.16168 -403.28946 251.15711 2.35400 248.90275 AVER INTERN> 81.10794 109.68545 0.00000 38.88132 36.06253 AVER EXTERN> -172.11776 -481.14825 0.00000 -262.20752 0.00000 AVER PRESS> 0.00000 -165.93517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1876.00000 0.32001 8.25651 8.44109 9.99968 FLUC PROP> 0.54948 0.07843 8.05722 0.33514 273.88948 FLUC INTERN> 6.04645 7.31638 0.00000 4.03236 4.65594 FLUC EXTERN> 6.37072 4.92090 0.00000 2.24243 0.00000 FLUC PRESS> 0.00000 182.59298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.41217440E-05 -2.41217440E-05 E AT STEP 0 : -403.27739 -403.27739 CORR. COEFFICIENT : -8.87836449E-02 -8.87836449E-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> 938000 1876.00000 -404.77374 222.47854 -627.25228 269.44956 DYNA PROP> 22.33124 -401.80133 230.42110 2.97240 48.46688 DYNA INTERN> 86.60572 107.89072 0.00000 40.00863 37.30738 DYNA EXTERN> -153.29981 -486.71986 0.00000 -259.04507 0.00000 DYNA PRESS> 0.00000 -32.31125 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 -404.77261 223.58592 -628.35853 270.79074 DYNA PROP> 21.88617 -403.26816 231.59085 1.50445 -231.16554 DYNA INTERN> 80.70733 109.02523 0.00000 47.23098 47.78104 DYNA EXTERN> -172.24481 -479.75619 0.00000 -261.10210 0.00000 DYNA PRESS> 0.00000 154.11036 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 -406.17475 244.62724 -650.80199 296.27443 DYNA PROP> 20.33257 -403.02901 251.23325 3.14573 99.46352 DYNA INTERN> 85.29038 109.58895 0.00000 34.39319 31.85285 DYNA EXTERN> -166.00958 -489.22191 0.00000 -256.69585 0.00000 DYNA PRESS> 0.00000 -66.30902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17475 244.62724 -650.80199 296.27443 DYNA PROP> 20.33257 -402.22298 251.23325 3.95177 99.46352 DYNA INTERN> 85.29038 109.58895 0.00000 34.39319 31.85285 DYNA EXTERN> -166.00958 -489.22191 0.00000 -256.69585 0.00000 DYNA PRESS> 0.00000 -66.30902 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 -406.11824 250.96810 -657.08634 303.95402 DYNA PROP> 21.12511 -403.32908 257.69663 2.78916 337.66456 DYNA INTERN> 83.35842 101.06754 0.00000 38.62896 29.80094 DYNA EXTERN> -169.22598 -481.77346 0.00000 -258.94277 0.00000 DYNA PRESS> 0.00000 -225.10971 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 -406.18527 250.28083 -656.46610 303.12164 DYNA PROP> 20.42879 -403.21628 256.71698 2.96898 19.38053 DYNA INTERN> 81.49616 102.70976 0.00000 32.24369 34.44214 DYNA EXTERN> -170.68013 -476.13977 0.00000 -260.53795 0.00000 DYNA PRESS> 0.00000 -12.92035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.18527 250.28083 -656.46610 303.12164 DYNA PROP> 20.42879 -402.47171 256.71698 3.71356 19.38053 DYNA INTERN> 81.49616 102.70976 0.00000 32.24369 34.44214 DYNA EXTERN> -170.68013 -476.13977 0.00000 -260.53795 0.00000 DYNA PRESS> 0.00000 -12.92035 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 -405.81861 242.84889 -648.66750 294.12062 DYNA PROP> 20.68525 -403.30892 249.76881 2.50969 193.07844 DYNA INTERN> 79.93059 112.63396 0.00000 41.69099 29.02716 DYNA EXTERN> -169.67735 -478.33460 0.00000 -263.93825 0.00000 DYNA PRESS> 0.00000 -128.71896 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 -405.66058 242.67157 -648.33215 293.90587 DYNA PROP> 20.73572 -403.48146 249.58894 2.17912 277.83489 DYNA INTERN> 77.25864 103.70212 0.00000 45.74788 42.82347 DYNA EXTERN> -168.98837 -484.79705 0.00000 -264.07886 0.00000 DYNA PRESS> 0.00000 -185.22326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.66058 242.67157 -648.33215 293.90587 DYNA PROP> 20.73572 -404.37828 249.58894 1.28229 277.83489 DYNA INTERN> 77.25864 103.70212 0.00000 45.74788 42.82347 DYNA EXTERN> -168.98837 -484.79705 0.00000 -264.07886 0.00000 DYNA PRESS> 0.00000 -185.22326 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 -405.12827 239.49545 -644.62372 290.05918 DYNA PROP> 21.24897 -403.43081 246.59864 1.69747 256.06583 DYNA INTERN> 80.82841 98.38410 0.00000 42.70661 36.91410 DYNA EXTERN> -164.56940 -474.08063 0.00000 -264.80692 0.00000 DYNA PRESS> 0.00000 -170.71055 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 -405.93522 250.16719 -656.10240 302.98401 DYNA PROP> 20.10086 -403.19365 256.63784 2.74157 81.80590 DYNA INTERN> 73.88644 105.56168 0.00000 32.40928 35.07633 DYNA EXTERN> -157.56625 -486.22481 0.00000 -259.24508 0.00000 DYNA PRESS> 0.00000 -54.53727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93522 250.16719 -656.10240 302.98401 DYNA PROP> 20.10086 -404.21208 256.63784 1.72314 81.80590 DYNA INTERN> 73.88644 105.56168 0.00000 32.40928 35.07633 DYNA EXTERN> -157.56625 -486.22481 0.00000 -259.24508 0.00000 DYNA PRESS> 0.00000 -54.53727 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 -405.11018 247.22575 -652.33593 299.42156 DYNA PROP> 20.83054 -403.15113 254.43093 1.95905 306.26012 DYNA INTERN> 83.78549 107.69489 0.00000 32.08097 33.37882 DYNA EXTERN> -173.36598 -483.74612 0.00000 -252.16400 0.00000 DYNA PRESS> 0.00000 -204.17341 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 -405.32086 247.89426 -653.21512 300.23121 DYNA PROP> 20.82385 -403.13176 254.81542 2.18910 47.57980 DYNA INTERN> 75.47896 108.61110 0.00000 42.68527 31.25583 DYNA EXTERN> -169.51387 -484.34319 0.00000 -257.38921 0.00000 DYNA PRESS> 0.00000 -31.71986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.58750 245.38790 -650.97540 297.19568 AVER PROP> 21.00735 -403.26586 252.35241 2.32164 251.79920 AVER INTERN> 80.58971 108.47429 0.00000 36.41651 36.59894 AVER EXTERN> -171.51617 -481.01226 0.00000 -260.52641 0.00000 AVER PRESS> 0.00000 -167.86613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1878.00000 0.39462 8.80032 9.01861 10.65830 FLUC PROP> 0.66524 0.11832 8.59611 0.41819 256.74092 FLUC INTERN> 5.92025 6.58812 0.00000 5.49358 4.37162 FLUC EXTERN> 7.55099 6.43178 0.00000 3.69575 0.00000 FLUC PRESS> 0.00000 171.16062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.30004063E-05 4.30004063E-05 E AT STEP 0 : -403.28739 -403.28739 CORR. COEFFICIENT : 0.10490977 0.10490977 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32086 247.89426 -653.21512 300.23121 DYNA PROP> 20.82385 -403.85422 254.81542 1.46664 47.57980 DYNA INTERN> 75.47896 108.61110 0.00000 42.68527 31.25583 DYNA EXTERN> -169.51387 -484.34319 0.00000 -257.38921 0.00000 DYNA PRESS> 0.00000 -31.71986 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 -405.51919 239.17091 -644.69010 289.66613 DYNA PROP> 21.05491 -403.32256 246.28572 2.19663 315.44560 DYNA INTERN> 78.72730 116.89118 0.00000 35.47014 34.49237 DYNA EXTERN> -164.88665 -484.71392 0.00000 -260.67052 0.00000 DYNA PRESS> 0.00000 -210.29707 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 -405.78700 235.01356 -640.80056 284.63106 DYNA PROP> 20.95205 -403.20089 241.86493 2.58611 -35.49677 DYNA INTERN> 80.40802 105.91411 0.00000 37.87605 35.46103 DYNA EXTERN> -162.61193 -477.81059 0.00000 -260.03725 0.00000 DYNA PRESS> 0.00000 23.66451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.78700 235.01356 -640.80056 284.63106 DYNA PROP> 20.95205 -402.57786 241.86493 3.20914 -35.49677 DYNA INTERN> 80.40802 105.91411 0.00000 37.87605 35.46103 DYNA EXTERN> -162.61193 -477.81059 0.00000 -260.03725 0.00000 DYNA PRESS> 0.00000 23.66451 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 -405.58889 236.28191 -641.87080 286.16718 DYNA PROP> 20.32051 -403.06566 243.00715 2.52323 438.93859 DYNA INTERN> 73.14659 112.99282 0.00000 39.95763 39.59171 DYNA EXTERN> -165.17816 -484.64093 0.00000 -257.74046 0.00000 DYNA PRESS> 0.00000 -292.62572 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 -405.43536 238.21473 -643.65009 288.50808 DYNA PROP> 21.04056 -403.20279 245.39096 2.23257 288.08611 DYNA INTERN> 79.90674 110.79011 0.00000 31.89817 40.48771 DYNA EXTERN> -169.03044 -477.65941 0.00000 -260.04296 0.00000 DYNA PRESS> 0.00000 -192.05740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43536 238.21473 -643.65009 288.50808 DYNA PROP> 21.04056 -404.07568 245.39096 1.35967 288.08611 DYNA INTERN> 79.90674 110.79011 0.00000 31.89817 40.48771 DYNA EXTERN> -169.03044 -477.65941 0.00000 -260.04296 0.00000 DYNA PRESS> 0.00000 -192.05740 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 -405.84391 250.38391 -656.22781 303.24648 DYNA PROP> 21.00856 -403.22800 257.21702 2.61591 -85.72020 DYNA INTERN> 70.65024 112.88075 0.00000 34.93497 35.66805 DYNA EXTERN> -169.13027 -478.23474 0.00000 -262.99681 0.00000 DYNA PRESS> 0.00000 57.14680 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 -405.02917 234.11530 -639.14448 283.54315 DYNA PROP> 21.96837 -403.28471 241.65935 1.74446 -108.53088 DYNA INTERN> 82.26626 109.48302 0.00000 30.43109 37.35738 DYNA EXTERN> -155.16433 -484.29074 0.00000 -259.22715 0.00000 DYNA PRESS> 0.00000 72.35392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.02917 234.11530 -639.14448 283.54315 DYNA PROP> 21.96837 -402.76928 241.65935 2.25989 -108.53088 DYNA INTERN> 82.26626 109.48302 0.00000 30.43109 37.35738 DYNA EXTERN> -155.16433 -484.29074 0.00000 -259.22715 0.00000 DYNA PRESS> 0.00000 72.35392 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 -405.32558 238.55464 -643.88022 288.91974 DYNA PROP> 22.03967 -403.30543 245.94881 2.02015 73.86047 DYNA INTERN> 84.53975 105.10708 0.00000 35.53480 28.52375 DYNA EXTERN> -167.49585 -467.16296 0.00000 -262.92679 0.00000 DYNA PRESS> 0.00000 -49.24031 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 -406.09952 252.63266 -658.73218 305.97001 DYNA PROP> 21.09269 -403.24640 259.32445 2.85313 158.67109 DYNA INTERN> 76.78582 114.00385 0.00000 29.61023 30.73668 DYNA EXTERN> -165.69005 -479.96527 0.00000 -264.21344 0.00000 DYNA PRESS> 0.00000 -105.78072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09952 252.63266 -658.73218 305.97001 DYNA PROP> 21.09269 -403.37525 259.32445 2.72427 158.67109 DYNA INTERN> 76.78582 114.00385 0.00000 29.61023 30.73668 DYNA EXTERN> -165.69005 -479.96527 0.00000 -264.21344 0.00000 DYNA PRESS> 0.00000 -105.78072 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 -405.37786 224.52983 -629.90769 271.93394 DYNA PROP> 21.92396 -403.31283 231.91753 2.06503 486.05882 DYNA INTERN> 92.61026 101.39663 0.00000 41.88004 35.25365 DYNA EXTERN> -165.85439 -470.00914 0.00000 -265.18474 0.00000 DYNA PRESS> 0.00000 -324.03921 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 -405.73980 238.69182 -644.43162 289.08589 DYNA PROP> 21.36031 -403.40839 245.68696 2.33141 375.83533 DYNA INTERN> 82.99100 109.23354 0.00000 32.87373 35.52562 DYNA EXTERN> -154.50881 -481.36435 0.00000 -269.18235 0.00000 DYNA PRESS> 0.00000 -250.55688 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 1880.00000 -405.59740 242.15668 -647.75409 293.28228 AVER PROP> 21.22208 -403.25981 249.16841 2.33759 248.20032 AVER INTERN> 81.40471 107.60126 0.00000 35.50018 35.51192 AVER EXTERN> -167.88130 -477.85413 0.00000 -262.03674 0.00000 AVER PRESS> 0.00000 -165.46688 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1880.00000 0.37015 9.19257 9.40557 11.13336 FLUC PROP> 0.64136 0.08857 8.97204 0.39222 267.93556 FLUC INTERN> 6.37805 6.61736 0.00000 4.53822 4.05501 FLUC EXTERN> 6.52454 6.65791 0.00000 2.95865 0.00000 FLUC PRESS> 0.00000 178.62371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.10683706E-04 -1.10683706E-04 E AT STEP 0 : -403.20441 -403.20441 CORR. COEFFICIENT : -0.36075939 -0.36075939 VELOCITIES HAVE BEEN SCALED - 1.03664 OLD TEMPERATURE - 289.0859 NEW TEMPERATURE - 310.6571 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3355365 VELOCITY : -2.75006696E-14 1.06510107E-14 -7.34306538E-03 ANGULAR MOMENTUM : 123.53962 388.97616 -2.08347704E-10 KINETIC ENERGY : 9.48238532E-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> 940000 1880.00000 -388.16126 256.27035 -644.43162 310.37571 DYNA PROP> 21.36031 -385.82717 263.26963 2.33409 377.96532 DYNA INTERN> 82.99100 109.23354 0.00000 32.87373 35.52562 DYNA EXTERN> -154.50881 -481.36435 0.00000 -269.18235 0.00000 DYNA PRESS> 0.00000 -251.97688 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 -387.36309 241.09476 -628.45785 291.99616 DYNA PROP> 22.15486 -385.23041 248.66911 2.13267 409.67863 DYNA INTERN> 86.23781 104.41747 0.00000 42.14664 42.42693 DYNA EXTERN> -163.92638 -476.30483 0.00000 -263.45548 0.00000 DYNA PRESS> 0.00000 -273.11908 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 -387.50150 255.18457 -642.68607 309.06069 DYNA PROP> 22.14187 -385.37958 262.81160 2.12191 284.44355 DYNA INTERN> 90.27427 116.43563 0.00000 34.41031 34.35955 DYNA EXTERN> -180.59967 -477.84859 0.00000 -259.71756 0.00000 DYNA PRESS> 0.00000 -189.62904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97623 OLD TEMPERATURE - 309.0607 NEW TEMPERATURE - 294.5446 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3429618 VELOCITY : 1.32760895E-14 2.02652728E-17 -1.57694174E-03 ANGULAR MOMENTUM : -37.897075 26.026415 -1.96648112E-13 KINETIC ENERGY : 4.37314731E-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> 940200 1880.40000 -399.49456 243.19151 -642.68607 294.53558 DYNA PROP> 22.14187 -396.95542 250.81527 2.53914 283.04498 DYNA INTERN> 90.27427 116.43563 0.00000 34.41031 34.35955 DYNA EXTERN> -180.59967 -477.84859 0.00000 -259.71756 0.00000 DYNA PRESS> 0.00000 -188.69665 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 -399.79968 249.14453 -648.94421 301.74544 DYNA PROP> 21.87760 -397.58865 256.42328 2.21103 500.21964 DYNA INTERN> 89.34241 106.74532 0.00000 34.55771 34.22284 DYNA EXTERN> -174.90047 -478.51804 0.00000 -260.39398 0.00000 DYNA PRESS> 0.00000 -333.47976 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 -400.20705 246.62078 -646.82783 298.68886 DYNA PROP> 21.03136 -397.55728 253.61449 2.64977 232.03847 DYNA INTERN> 80.52485 119.32627 0.00000 37.03166 33.98000 DYNA EXTERN> -181.40319 -472.92695 0.00000 -263.36047 0.00000 DYNA PRESS> 0.00000 -154.69231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98014 OLD TEMPERATURE - 298.6889 NEW TEMPERATURE - 286.9407 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3493924 VELOCITY : 6.93994051E-15 2.95431060E-15 -1.41459213E-03 ANGULAR MOMENTUM : -22.905028 20.745661 5.32935836E-11 KINETIC ENERGY : 3.51904876E-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> 940400 1880.80000 -409.91207 236.91577 -646.82783 286.93486 DYNA PROP> 21.03136 -407.58103 243.90782 2.33104 231.04148 DYNA INTERN> 80.52485 119.32627 0.00000 37.03166 33.98000 DYNA EXTERN> -181.40319 -472.92695 0.00000 -263.36047 0.00000 DYNA PRESS> 0.00000 -154.02765 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 -410.47934 246.38529 -656.86463 298.40366 DYNA PROP> 20.54004 -407.47830 252.89494 3.00104 -418.74136 DYNA INTERN> 74.20198 102.24715 0.00000 35.88414 34.63962 DYNA EXTERN> -162.19886 -480.31116 0.00000 -261.32750 0.00000 DYNA PRESS> 0.00000 279.16090 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 -410.29732 243.61716 -653.91447 295.05110 DYNA PROP> 20.47566 -407.52182 250.21635 2.77549 227.72130 DYNA INTERN> 77.16216 107.12585 0.00000 41.10103 29.40499 DYNA EXTERN> -168.57198 -474.52624 0.00000 -265.61028 0.00000 DYNA PRESS> 0.00000 -151.81420 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04162 OLD TEMPERATURE - 295.0511 NEW TEMPERATURE - 320.1215 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3501795 VELOCITY : 6.02693000E-15 2.04092130E-15 1.61894445E-04 ANGULAR MOMENTUM : -38.241267 -19.409935 1.72469192E-10 KINETIC ENERGY : 4.60921220E-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> 940600 1881.20000 -389.59972 264.31476 -653.91447 320.11850 DYNA PROP> 20.47566 -387.39714 270.91911 2.20258 230.27872 DYNA INTERN> 77.16216 107.12585 0.00000 41.10103 29.40499 DYNA EXTERN> -168.57198 -474.52624 0.00000 -265.61028 0.00000 DYNA PRESS> 0.00000 -153.51915 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 -389.49386 257.35677 -646.85063 311.69150 DYNA PROP> 21.38076 -386.39471 264.10474 3.09915 396.60631 DYNA INTERN> 83.60463 105.45367 0.00000 33.26244 38.09530 DYNA EXTERN> -168.53692 -476.37074 0.00000 -262.35901 0.00000 DYNA PRESS> 0.00000 -264.40421 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 -388.38255 248.51760 -636.90015 300.98615 DYNA PROP> 22.94248 -386.52156 256.32023 1.86098 835.74243 DYNA INTERN> 95.59784 105.15421 0.00000 33.39494 41.28398 DYNA EXTERN> -160.80716 -487.92826 0.00000 -263.59571 0.00000 DYNA PRESS> 0.00000 -557.16162 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97075 OLD TEMPERATURE - 300.9862 NEW TEMPERATURE - 283.6375 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3457900 VELOCITY : -2.64572290E-15 4.80810957E-16 2.09490508E-04 ANGULAR MOMENTUM : -52.239235 7.0316645 -1.64437374E-10 KINETIC ENERGY : 7.71776426E-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> 940800 1881.60000 -402.71138 234.18877 -636.90015 283.63213 DYNA PROP> 22.94248 -400.11393 241.98854 2.59745 834.12593 DYNA INTERN> 95.59784 105.15421 0.00000 33.39494 41.28398 DYNA EXTERN> -160.80716 -487.92826 0.00000 -263.59571 0.00000 DYNA PRESS> 0.00000 -556.08396 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 -403.27784 251.99163 -655.26947 305.19364 DYNA PROP> 21.40062 -401.11461 259.20742 2.16324 549.56243 DYNA INTERN> 78.98772 105.31658 0.00000 33.98319 29.49283 DYNA EXTERN> -158.69838 -477.72647 0.00000 -266.62496 0.00000 DYNA PRESS> 0.00000 -366.37496 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 -403.14888 239.58367 -642.73255 290.16603 DYNA PROP> 21.01064 -400.96703 246.87776 2.18185 395.71424 DYNA INTERN> 75.51243 112.94034 0.00000 36.99271 39.53572 DYNA EXTERN> -157.95407 -484.77524 0.00000 -264.98443 0.00000 DYNA PRESS> 0.00000 -263.80950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.98697 248.65084 -646.63781 301.14752 AVER PROP> 21.61199 -395.59358 255.83214 2.39338 258.15224 AVER INTERN> 83.08728 108.95865 0.00000 36.46400 34.75818 AVER EXTERN> -168.48333 -478.14895 0.00000 -263.27365 0.00000 AVER PRESS> 0.00000 -172.10149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1882.00000 8.53159 10.52176 9.19307 12.74318 FLUC PROP> 0.58008 8.55331 10.40412 0.39202 247.28302 FLUC INTERN> 5.83795 6.94518 0.00000 5.07714 3.88683 FLUC EXTERN> 6.67822 6.35462 0.00000 2.66251 0.00000 FLUC PRESS> 0.00000 164.85535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.80675710E-03 -9.80675710E-03 E AT STEP 0 : -390.68530 -390.68530 CORR. COEFFICIENT : -0.33097879 -0.33097879 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14888 239.58367 -642.73255 290.16603 DYNA PROP> 21.01064 -401.35005 246.87776 1.79883 395.71424 DYNA INTERN> 75.51243 112.94034 0.00000 36.99271 39.53572 DYNA EXTERN> -157.95407 -484.77524 0.00000 -264.98443 0.00000 DYNA PRESS> 0.00000 -263.80950 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 -402.91795 243.79656 -646.71451 295.26837 DYNA PROP> 21.99848 -400.93800 251.14056 1.97995 16.72843 DYNA INTERN> 87.01490 104.18424 0.00000 37.71765 32.71327 DYNA EXTERN> -165.96565 -478.09088 0.00000 -264.28805 0.00000 DYNA PRESS> 0.00000 -11.15229 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 -403.06404 241.01410 -644.07814 291.89847 DYNA PROP> 21.23008 -400.82687 248.11753 2.23717 -96.27347 DYNA INTERN> 74.89178 117.77049 0.00000 38.16910 33.29738 DYNA EXTERN> -163.84790 -476.82996 0.00000 -267.52903 0.00000 DYNA PRESS> 0.00000 64.18231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.06404 241.01410 -644.07814 291.89847 DYNA PROP> 21.23008 -400.39009 248.11753 2.67395 -96.27347 DYNA INTERN> 74.89178 117.77049 0.00000 38.16910 33.29738 DYNA EXTERN> -163.84790 -476.82996 0.00000 -267.52903 0.00000 DYNA PRESS> 0.00000 64.18231 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 -403.20166 248.87797 -652.07963 301.42261 DYNA PROP> 21.28617 -400.87253 255.88733 2.32913 -121.06898 DYNA INTERN> 80.95709 97.74455 0.00000 43.42502 35.02474 DYNA EXTERN> -162.64129 -479.54872 0.00000 -267.04103 0.00000 DYNA PRESS> 0.00000 80.71265 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 -403.66302 254.26213 -657.92515 307.94350 DYNA PROP> 20.91003 -400.89117 260.99026 2.77184 274.44263 DYNA INTERN> 76.95212 101.22626 0.00000 41.75924 27.63330 DYNA EXTERN> -167.30408 -469.87408 0.00000 -268.31790 0.00000 DYNA PRESS> 0.00000 -182.96175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66302 254.26213 -657.92515 307.94350 DYNA PROP> 20.91003 -400.68289 260.99026 2.98012 274.44263 DYNA INTERN> 76.95212 101.22626 0.00000 41.75924 27.63330 DYNA EXTERN> -167.30408 -469.87408 0.00000 -268.31790 0.00000 DYNA PRESS> 0.00000 -182.96175 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 -402.85597 249.78968 -652.64566 302.52680 DYNA PROP> 22.65281 -400.98974 257.30946 1.86623 784.87309 DYNA INTERN> 91.62305 104.52528 0.00000 32.54358 32.57252 DYNA EXTERN> -173.34643 -477.86847 0.00000 -262.69520 0.00000 DYNA PRESS> 0.00000 -523.24873 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 -404.10273 253.58979 -657.69252 307.12921 DYNA PROP> 20.46559 -401.02949 260.05850 3.07324 285.55830 DYNA INTERN> 80.01744 98.03794 0.00000 34.95092 25.13262 DYNA EXTERN> -155.42699 -477.07112 0.00000 -263.33333 0.00000 DYNA PRESS> 0.00000 -190.37220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.10273 253.58979 -657.69252 307.12921 DYNA PROP> 20.46559 -402.67740 260.05850 1.42533 285.55830 DYNA INTERN> 80.01744 98.03794 0.00000 34.95092 25.13262 DYNA EXTERN> -155.42699 -477.07112 0.00000 -263.33333 0.00000 DYNA PRESS> 0.00000 -190.37220 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 -403.85093 237.87066 -641.72160 288.09137 DYNA PROP> 20.67554 -401.09128 244.74618 2.75965 450.85739 DYNA INTERN> 77.15854 105.26814 0.00000 41.14620 41.35929 DYNA EXTERN> -158.76452 -476.50354 0.00000 -271.38572 0.00000 DYNA PRESS> 0.00000 -300.57159 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 -403.01824 237.41388 -640.43212 287.53814 DYNA PROP> 21.65246 -401.19792 244.82902 1.82033 119.81656 DYNA INTERN> 82.91079 105.55106 0.00000 43.99018 31.05958 DYNA EXTERN> -157.67360 -477.00677 0.00000 -269.26336 0.00000 DYNA PRESS> 0.00000 -79.87771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01824 237.41388 -640.43212 287.53814 DYNA PROP> 21.65246 -402.48174 244.82902 0.53651 119.81656 DYNA INTERN> 82.91079 105.55106 0.00000 43.99018 31.05958 DYNA EXTERN> -157.67360 -477.00677 0.00000 -269.26336 0.00000 DYNA PRESS> 0.00000 -79.87771 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 -403.22896 246.67702 -649.90598 298.75697 DYNA PROP> 21.42221 -401.08347 253.73921 2.14550 186.95244 DYNA INTERN> 84.58271 105.62334 0.00000 32.09115 32.00708 DYNA EXTERN> -161.90746 -475.52018 0.00000 -266.78263 0.00000 DYNA PRESS> 0.00000 -124.63496 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 -403.33849 249.56595 -652.90444 302.25583 DYNA PROP> 20.64146 -400.77130 256.40352 2.56719 184.71827 DYNA INTERN> 79.91045 104.24650 0.00000 35.28390 33.73870 DYNA EXTERN> -162.33391 -482.02875 0.00000 -261.72132 0.00000 DYNA PRESS> 0.00000 -123.14551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.33501 242.74519 -646.08020 293.99504 AVER PROP> 21.36676 -400.98577 249.79089 2.34923 248.63090 AVER INTERN> 81.80345 107.03244 0.00000 38.43661 35.31171 AVER EXTERN> -163.80709 -478.08415 0.00000 -266.77316 0.00000 AVER PRESS> 0.00000 -165.75393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1884.00000 0.37738 8.21291 8.44116 9.94687 FLUC PROP> 0.62070 0.12877 8.00381 0.38940 266.71380 FLUC INTERN> 6.21868 6.59038 0.00000 3.61228 4.41724 FLUC EXTERN> 6.98353 5.87538 0.00000 2.97829 0.00000 FLUC PRESS> 0.00000 177.80920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.52502073E-04 -2.52502073E-04 E AT STEP 0 : -400.85940 -400.85940 CORR. COEFFICIENT : -0.56604114 -0.56604114 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33849 249.56595 -652.90444 302.25583 DYNA PROP> 20.64146 -400.34406 256.40352 2.99442 184.71827 DYNA INTERN> 79.91045 104.24650 0.00000 35.28390 33.73870 DYNA EXTERN> -162.33391 -482.02875 0.00000 -261.72132 0.00000 DYNA PRESS> 0.00000 -123.14551 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 -402.86515 242.87546 -645.74062 294.15281 DYNA PROP> 21.92421 -400.65069 250.10665 2.21447 515.39413 DYNA INTERN> 85.23240 109.34652 0.00000 36.22308 36.53967 DYNA EXTERN> -162.94304 -487.23136 0.00000 -262.90788 0.00000 DYNA PRESS> 0.00000 -343.59609 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 -402.89994 256.00414 -658.90408 310.05330 DYNA PROP> 22.05499 -400.81971 263.44263 2.08023 507.11987 DYNA INTERN> 85.48752 100.34496 0.00000 41.09368 34.05037 DYNA EXTERN> -162.36589 -492.78245 0.00000 -264.73226 0.00000 DYNA PRESS> 0.00000 -338.07991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.89994 256.00414 -658.90408 310.05330 DYNA PROP> 22.05499 -400.96508 263.44263 1.93485 507.11987 DYNA INTERN> 85.48752 100.34496 0.00000 41.09368 34.05037 DYNA EXTERN> -162.36589 -492.78245 0.00000 -264.73226 0.00000 DYNA PRESS> 0.00000 -338.07991 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 -403.48023 253.92120 -657.40144 307.53059 DYNA PROP> 20.89413 -400.77718 260.71110 2.70306 266.34649 DYNA INTERN> 72.38748 105.59684 0.00000 38.30111 35.07294 DYNA EXTERN> -161.46931 -484.23849 0.00000 -263.05201 0.00000 DYNA PRESS> 0.00000 -177.56433 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 -402.97932 241.62424 -644.60356 292.63742 DYNA PROP> 21.81333 -400.75663 248.86912 2.22269 15.47362 DYNA INTERN> 79.79871 111.07793 0.00000 28.68137 38.17844 DYNA EXTERN> -158.82375 -481.00294 0.00000 -262.51332 0.00000 DYNA PRESS> 0.00000 -10.31575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.97932 241.62424 -644.60356 292.63742 DYNA PROP> 21.81333 -397.70656 248.86912 5.27275 15.47362 DYNA INTERN> 79.79871 111.07793 0.00000 28.68137 38.17844 DYNA EXTERN> -158.82375 -481.00294 0.00000 -262.51332 0.00000 DYNA PRESS> 0.00000 -10.31575 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 -403.65233 254.59810 -658.25043 308.35041 DYNA PROP> 21.09876 -400.82468 261.28805 2.82765 395.37604 DYNA INTERN> 89.21630 106.84709 0.00000 35.38936 23.25692 DYNA EXTERN> -175.13025 -469.02110 0.00000 -268.80874 0.00000 DYNA PRESS> 0.00000 -263.58403 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 -403.17312 244.71293 -647.88605 296.37821 DYNA PROP> 21.26063 -400.92744 251.85908 2.24568 451.93159 DYNA INTERN> 78.64002 104.86840 0.00000 38.19777 31.81101 DYNA EXTERN> -161.89939 -470.49894 0.00000 -269.00493 0.00000 DYNA PRESS> 0.00000 -301.28773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.17312 244.71293 -647.88605 296.37821 DYNA PROP> 21.26063 -401.47558 251.85908 1.69754 451.93159 DYNA INTERN> 78.64002 104.86840 0.00000 38.19777 31.81101 DYNA EXTERN> -161.89939 -470.49894 0.00000 -269.00493 0.00000 DYNA PRESS> 0.00000 -301.28773 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 -403.07295 225.91912 -628.99207 273.61655 DYNA PROP> 21.89836 -400.97722 233.17963 2.09573 -213.87696 DYNA INTERN> 90.59446 109.36636 0.00000 42.13104 32.12262 DYNA EXTERN> -160.63156 -472.95136 0.00000 -269.62364 0.00000 DYNA PRESS> 0.00000 142.58464 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 -403.14294 235.41304 -638.55599 285.11488 DYNA PROP> 22.21168 -400.99341 242.74083 2.14953 221.33505 DYNA INTERN> 85.06141 108.68301 0.00000 39.60903 32.65407 DYNA EXTERN> -162.70179 -471.94164 0.00000 -269.92008 0.00000 DYNA PRESS> 0.00000 -147.55670 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14294 235.41304 -638.55599 285.11488 DYNA PROP> 22.21168 -399.69985 242.74083 3.44309 221.33505 DYNA INTERN> 85.06141 108.68301 0.00000 39.60903 32.65407 DYNA EXTERN> -162.70179 -471.94164 0.00000 -269.92008 0.00000 DYNA PRESS> 0.00000 -147.55670 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 -403.51234 251.44872 -654.96106 304.53611 DYNA PROP> 21.11892 -400.93203 258.27732 2.58031 254.13551 DYNA INTERN> 78.11458 108.29214 0.00000 41.75887 39.97874 DYNA EXTERN> -179.51859 -475.21909 0.00000 -268.36773 0.00000 DYNA PRESS> 0.00000 -169.42367 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 -404.11715 268.92835 -673.04550 325.70614 DYNA PROP> 19.72011 -400.74932 274.78635 3.36783 176.97020 DYNA INTERN> 72.77724 91.15135 0.00000 32.89204 35.85097 DYNA EXTERN> -168.42919 -471.95779 0.00000 -265.33011 0.00000 DYNA PRESS> 0.00000 -117.98013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.22193 244.42429 -647.64623 296.02864 AVER PROP> 21.37847 -400.85823 251.51356 2.36371 258.15440 AVER INTERN> 82.00994 107.73371 0.00000 37.06408 34.32324 AVER EXTERN> -166.11071 -476.29246 0.00000 -266.37402 0.00000 AVER PRESS> 0.00000 -172.10293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1886.00000 0.37108 8.46974 8.69799 10.25792 FLUC PROP> 0.59689 0.10360 8.24532 0.39216 234.09298 FLUC INTERN> 6.24669 7.50624 0.00000 5.16030 4.28035 FLUC EXTERN> 6.53121 8.12850 0.00000 2.83461 0.00000 FLUC PRESS> 0.00000 156.06199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.55310706E-04 -2.55310706E-04 E AT STEP 0 : -400.73045 -400.73045 CORR. COEFFICIENT : -0.71138336 -0.71138336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.11715 268.92835 -673.04550 325.70614 DYNA PROP> 19.72011 -401.35694 274.78635 2.76020 176.97020 DYNA INTERN> 72.77724 91.15135 0.00000 32.89204 35.85097 DYNA EXTERN> -168.42919 -471.95779 0.00000 -265.33011 0.00000 DYNA PRESS> 0.00000 -117.98013 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 -403.34971 242.52073 -645.87045 293.72319 DYNA PROP> 20.92278 -400.80449 249.31127 2.54522 457.45100 DYNA INTERN> 73.95105 117.55726 0.00000 46.35774 28.41713 DYNA EXTERN> -171.33334 -477.42013 0.00000 -263.40015 0.00000 DYNA PRESS> 0.00000 -304.96733 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 -402.93781 243.34678 -646.28459 294.72364 DYNA PROP> 22.03427 -400.96031 250.72219 1.97750 465.64695 DYNA INTERN> 85.44724 99.99437 0.00000 41.47989 42.60162 DYNA EXTERN> -161.24157 -493.86681 0.00000 -260.69933 0.00000 DYNA PRESS> 0.00000 -310.43130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.93781 243.34678 -646.28459 294.72364 DYNA PROP> 22.03427 -402.94589 250.72219 -0.00808 465.64695 DYNA INTERN> 85.44724 99.99437 0.00000 41.47989 42.60162 DYNA EXTERN> -161.24157 -493.86681 0.00000 -260.69933 0.00000 DYNA PRESS> 0.00000 -310.43130 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 -402.64525 242.63625 -645.28150 293.86309 DYNA PROP> 21.85625 -400.71297 250.00373 1.93228 665.32021 DYNA INTERN> 91.43492 102.66073 0.00000 43.11829 34.93037 DYNA EXTERN> -178.72201 -480.63089 0.00000 -258.07291 0.00000 DYNA PRESS> 0.00000 -443.54681 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 -403.43058 248.98727 -652.41785 301.55498 DYNA PROP> 20.87841 -400.78968 255.65175 2.64090 -48.44591 DYNA INTERN> 73.40333 103.37558 0.00000 32.97523 33.27901 DYNA EXTERN> -153.00161 -484.58710 0.00000 -257.86229 0.00000 DYNA PRESS> 0.00000 32.29728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43058 248.98727 -652.41785 301.55498 DYNA PROP> 20.87841 -403.25504 255.65175 0.17554 -48.44591 DYNA INTERN> 73.40333 103.37558 0.00000 32.97523 33.27901 DYNA EXTERN> -153.00161 -484.58710 0.00000 -257.86229 0.00000 DYNA PRESS> 0.00000 32.29728 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 -402.50154 230.63911 -633.14065 279.33304 DYNA PROP> 22.27362 -400.89838 238.18596 1.60316 -21.10675 DYNA INTERN> 88.31662 111.51824 0.00000 35.87665 39.13744 DYNA EXTERN> -176.83144 -465.91864 0.00000 -265.23952 0.00000 DYNA PRESS> 0.00000 14.07116 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 -403.35560 254.46306 -657.81866 308.18686 DYNA PROP> 21.16951 -401.01456 261.23555 2.34103 -20.49461 DYNA INTERN> 71.78242 106.45950 0.00000 32.83457 34.84777 DYNA EXTERN> -168.43584 -465.92965 0.00000 -269.37744 0.00000 DYNA PRESS> 0.00000 13.66307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35560 254.46306 -657.81866 308.18686 DYNA PROP> 21.16951 -400.56233 261.23555 2.79326 -20.49461 DYNA INTERN> 71.78242 106.45950 0.00000 32.83457 34.84777 DYNA EXTERN> -168.43584 -465.92965 0.00000 -269.37744 0.00000 DYNA PRESS> 0.00000 13.66307 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 -403.13095 238.49365 -641.62459 288.84588 DYNA PROP> 21.63560 -401.07922 245.66501 2.05172 10.13948 DYNA INTERN> 84.06827 107.29817 0.00000 42.04958 34.83438 DYNA EXTERN> -173.98298 -466.50267 0.00000 -269.38935 0.00000 DYNA PRESS> 0.00000 -6.75965 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 -403.27898 239.75671 -643.03569 290.37560 DYNA PROP> 20.55934 -401.01051 246.64091 2.26847 431.75376 DYNA INTERN> 74.85493 108.26927 0.00000 41.60279 33.77719 DYNA EXTERN> -180.54721 -444.94517 0.00000 -276.04749 0.00000 DYNA PRESS> 0.00000 -287.83584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.27898 239.75671 -643.03569 290.37560 DYNA PROP> 20.55934 -398.81633 246.64091 4.46265 431.75376 DYNA INTERN> 74.85493 108.26927 0.00000 41.60279 33.77719 DYNA EXTERN> -180.54721 -444.94517 0.00000 -276.04749 0.00000 DYNA PRESS> 0.00000 -287.83584 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 -403.72414 244.53167 -648.25581 296.15869 DYNA PROP> 20.89238 -400.98535 251.20116 2.73879 332.86835 DYNA INTERN> 87.28406 97.91388 0.00000 30.89038 34.08271 DYNA EXTERN> -161.46875 -463.69714 0.00000 -273.26095 0.00000 DYNA PRESS> 0.00000 -221.91223 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 -403.11084 239.01886 -642.12969 289.48197 DYNA PROP> 21.54806 -401.12373 246.22020 1.98710 528.60958 DYNA INTERN> 83.51028 103.17618 0.00000 35.85448 35.78759 DYNA EXTERN> -170.87691 -459.49771 0.00000 -270.08361 0.00000 DYNA PRESS> 0.00000 -352.40638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.22943 242.27929 -645.50873 293.43078 AVER PROP> 21.15230 -400.91815 249.21787 2.31129 247.06642 AVER INTERN> 81.42097 105.54583 0.00000 38.43826 35.68352 AVER EXTERN> -168.08996 -471.97766 0.00000 -266.52969 0.00000 AVER PRESS> 0.00000 -164.71095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1888.00000 0.41192 8.93968 9.14244 10.82708 FLUC PROP> 0.66742 0.14357 8.72401 0.42804 257.17287 FLUC INTERN> 6.38375 6.86239 0.00000 4.97409 3.95439 FLUC EXTERN> 7.37866 11.16094 0.00000 5.80161 0.00000 FLUC PRESS> 0.00000 171.44858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.05204138E-04 -4.05204138E-04 E AT STEP 0 : -400.71534 -400.71534 CORR. COEFFICIENT : -0.81471952 -0.81471952 VELOCITIES HAVE BEEN SCALED - 1.03683 OLD TEMPERATURE - 289.4820 NEW TEMPERATURE - 311.2000 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3775017 VELOCITY : 6.30931805E-15 -9.24670936E-15 1.83348933E-03 ANGULAR MOMENTUM : -299.87267 61.608991 -5.33039927E-10 KINETIC ENERGY : 5.91179797E-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> 944000 1888.00000 -385.32249 256.80720 -642.12969 311.02590 DYNA PROP> 21.54806 -382.92349 264.01282 2.39900 531.01313 DYNA INTERN> 83.51028 103.17618 0.00000 35.85448 35.78759 DYNA EXTERN> -170.87691 -459.49771 0.00000 -270.08361 0.00000 DYNA PRESS> 0.00000 -354.00875 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 -384.98682 240.55536 -625.54218 291.34287 DYNA PROP> 21.36187 -382.90674 247.87844 2.08008 2.33944 DYNA INTERN> 83.12924 120.69305 0.00000 38.60500 33.01438 DYNA EXTERN> -155.92228 -471.70168 0.00000 -273.35990 0.00000 DYNA PRESS> 0.00000 -1.55963 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 -385.49342 253.52841 -639.02184 307.05488 DYNA PROP> 20.52987 -382.84012 260.23418 2.65331 173.38279 DYNA INTERN> 72.88636 114.08711 0.00000 42.91453 41.07873 DYNA EXTERN> -174.47356 -464.55400 0.00000 -270.96101 0.00000 DYNA PRESS> 0.00000 -115.58852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98856 OLD TEMPERATURE - 307.0549 NEW TEMPERATURE - 300.0668 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3815405 VELOCITY : -1.46124612E-15 -2.76112763E-15 -1.21709794E-03 ANGULAR MOMENTUM : 6.9725508 19.793433 -3.22052306E-11 KINETIC ENERGY : 2.60503679E-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> 944200 1888.40000 -391.26628 247.75556 -639.02184 300.06322 DYNA PROP> 20.52987 -389.03095 254.46011 2.23533 172.76104 DYNA INTERN> 72.88636 114.08711 0.00000 42.91453 41.07873 DYNA EXTERN> -174.47356 -464.55400 0.00000 -270.96101 0.00000 DYNA PRESS> 0.00000 -115.17402 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 -391.00427 251.03432 -642.03859 304.03422 DYNA PROP> 21.39343 -388.60241 258.06918 2.40186 445.87532 DYNA INTERN> 85.42806 107.29327 0.00000 31.76300 43.84265 DYNA EXTERN> -158.42882 -489.16524 0.00000 -262.77153 0.00000 DYNA PRESS> 0.00000 -297.25022 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 -391.62620 256.73958 -648.36579 310.94401 DYNA PROP> 20.39537 -388.34046 263.04474 3.28574 226.91533 DYNA INTERN> 71.28441 108.73147 0.00000 39.33174 35.05721 DYNA EXTERN> -164.06764 -481.72589 0.00000 -256.97710 0.00000 DYNA PRESS> 0.00000 -151.27689 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98600 OLD TEMPERATURE - 310.9440 NEW TEMPERATURE - 302.2965 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3803553 VELOCITY : 5.10508105E-15 5.12604077E-15 4.53360037E-04 ANGULAR MOMENTUM : 9.0201873 -11.121831 3.33212671E-11 KINETIC ENERGY : 3.61450873E-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> 944400 1888.80000 -398.76688 249.59890 -648.36579 302.29575 DYNA PROP> 20.39537 -396.66682 255.90220 2.10006 226.01107 DYNA INTERN> 71.28441 108.73147 0.00000 39.33174 35.05721 DYNA EXTERN> -164.06764 -481.72589 0.00000 -256.97710 0.00000 DYNA PRESS> 0.00000 -150.67405 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 -398.10913 246.59680 -644.70594 298.65982 DYNA PROP> 21.81337 -395.82263 253.88545 2.28650 35.28494 DYNA INTERN> 81.88842 105.59358 0.00000 40.82043 31.66045 DYNA EXTERN> -163.15146 -479.33268 0.00000 -262.18467 0.00000 DYNA PRESS> 0.00000 -23.52329 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 -398.95738 260.28854 -659.24592 315.24224 DYNA PROP> 19.68493 -395.80430 266.54632 3.15308 140.73179 DYNA INTERN> 73.17015 93.42641 0.00000 39.92652 30.84922 DYNA EXTERN> -156.11457 -477.85758 0.00000 -262.64608 0.00000 DYNA PRESS> 0.00000 -93.82119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.95738 260.28854 -659.24592 315.24224 DYNA PROP> 19.68493 -396.10075 266.54632 2.85663 140.73179 DYNA INTERN> 73.17015 93.42641 0.00000 39.92652 30.84922 DYNA EXTERN> -156.11457 -477.85758 0.00000 -262.64608 0.00000 DYNA PRESS> 0.00000 -93.82119 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 -398.34391 247.53672 -645.88063 299.79818 DYNA PROP> 20.96899 -396.05584 254.66086 2.28807 301.49779 DYNA INTERN> 77.88126 104.87171 0.00000 37.99838 36.73476 DYNA EXTERN> -154.47818 -478.82235 0.00000 -270.06620 0.00000 DYNA PRESS> 0.00000 -200.99853 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 -397.94876 240.88087 -638.82963 291.73710 DYNA PROP> 21.66379 -396.09379 248.24935 1.85497 294.47963 DYNA INTERN> 80.99649 108.06165 0.00000 33.78949 38.18863 DYNA EXTERN> -170.67359 -458.57835 0.00000 -270.61395 0.00000 DYNA PRESS> 0.00000 -196.31975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.94876 240.88087 -638.82963 291.73710 DYNA PROP> 21.66379 -395.91216 248.24935 2.03660 294.47963 DYNA INTERN> 80.99649 108.06165 0.00000 33.78949 38.18863 DYNA EXTERN> -170.67359 -458.57835 0.00000 -270.61395 0.00000 DYNA PRESS> 0.00000 -196.31975 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 -397.39490 227.76716 -625.16205 275.85475 DYNA PROP> 22.55869 -396.09535 235.64244 1.29955 302.43918 DYNA INTERN> 88.53405 109.59492 0.00000 36.04082 30.91974 DYNA EXTERN> -163.09877 -457.72197 0.00000 -269.43084 0.00000 DYNA PRESS> 0.00000 -201.62612 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 -397.96978 235.86203 -633.83182 285.65866 DYNA PROP> 21.35173 -396.06882 243.14118 1.90096 431.82277 DYNA INTERN> 80.29710 101.01547 0.00000 39.16604 35.47883 DYNA EXTERN> -162.51333 -457.17107 0.00000 -270.10485 0.00000 DYNA PRESS> 0.00000 -287.88185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.21259 246.77952 -640.99211 298.88112 AVER PROP> 21.17183 -391.86912 253.81073 2.34347 233.94933 AVER INTERN> 81.20007 108.87435 0.00000 37.41496 36.91751 AVER EXTERN> -165.27800 -472.53868 0.00000 -267.58233 0.00000 AVER PRESS> 0.00000 -155.96622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1890.00000 5.31491 9.41449 9.41625 11.40214 FLUC PROP> 0.63585 5.30477 9.20621 0.40862 264.10154 FLUC INTERN> 6.39591 6.56676 0.00000 4.58447 4.39611 FLUC EXTERN> 6.80964 9.62011 0.00000 4.85232 0.00000 FLUC PRESS> 0.00000 176.06770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.61239517E-02 -1.61239517E-02 E AT STEP 0 : -383.79909 -383.79909 CORR. COEFFICIENT : -0.87743320 -0.87743320 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.96978 235.86203 -633.83182 285.65866 DYNA PROP> 21.35173 -397.60712 243.14118 0.36266 431.82277 DYNA INTERN> 80.29710 101.01547 0.00000 39.16604 35.47883 DYNA EXTERN> -162.51333 -457.17107 0.00000 -270.10485 0.00000 DYNA PRESS> 0.00000 -287.88185 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 -398.19658 238.12629 -636.32287 288.40097 DYNA PROP> 20.58468 -396.07172 245.16516 2.12487 411.10946 DYNA INTERN> 79.69772 114.86786 0.00000 35.41216 29.81626 DYNA EXTERN> -171.63267 -451.57416 0.00000 -272.91004 0.00000 DYNA PRESS> 0.00000 -274.07297 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 -397.98324 234.34481 -632.32805 283.82112 DYNA PROP> 21.42370 -396.14773 241.75111 1.83551 731.75779 DYNA INTERN> 84.80118 117.11597 0.00000 23.03061 35.92784 DYNA EXTERN> -156.25708 -462.14450 0.00000 -274.80208 0.00000 DYNA PRESS> 0.00000 -487.83853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.98324 234.34481 -632.32805 283.82112 DYNA PROP> 21.42370 -395.40759 241.75111 2.57565 731.75779 DYNA INTERN> 84.80118 117.11597 0.00000 23.03061 35.92784 DYNA EXTERN> -156.25708 -462.14450 0.00000 -274.80208 0.00000 DYNA PRESS> 0.00000 -487.83853 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 -398.49396 251.02061 -649.51457 304.01761 DYNA PROP> 20.38737 -396.05119 257.63064 2.44277 370.25283 DYNA INTERN> 74.21720 112.80924 0.00000 35.13737 38.63810 DYNA EXTERN> -179.68849 -455.57803 0.00000 -275.04997 0.00000 DYNA PRESS> 0.00000 -246.83522 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 -397.70421 230.38699 -628.09120 279.02769 DYNA PROP> 21.49794 -395.98728 237.57488 1.71694 491.36052 DYNA INTERN> 92.13885 113.37957 0.00000 37.62009 29.21177 DYNA EXTERN> -165.15861 -465.73519 0.00000 -269.54768 0.00000 DYNA PRESS> 0.00000 -327.57368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.70421 230.38699 -628.09120 279.02769 DYNA PROP> 21.49794 -392.70375 237.57488 5.00047 491.36052 DYNA INTERN> 92.13885 113.37957 0.00000 37.62009 29.21177 DYNA EXTERN> -165.15861 -465.73519 0.00000 -269.54768 0.00000 DYNA PRESS> 0.00000 -327.57368 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 -398.33652 249.88043 -648.21695 302.63671 DYNA PROP> 20.13933 -395.91513 256.67346 2.42139 328.43451 DYNA INTERN> 73.20507 113.32261 0.00000 36.93793 40.25775 DYNA EXTERN> -168.40705 -477.71396 0.00000 -265.81930 0.00000 DYNA PRESS> 0.00000 -218.95634 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 -398.26408 259.58852 -657.85261 314.39443 DYNA PROP> 20.12339 -395.64833 266.03315 2.61575 198.65377 DYNA INTERN> 72.03889 114.33832 0.00000 34.68458 37.42107 DYNA EXTERN> -175.44617 -482.07757 0.00000 -258.81172 0.00000 DYNA PRESS> 0.00000 -132.43585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99199 OLD TEMPERATURE - 314.3944 NEW TEMPERATURE - 309.3811 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.4890882 VELOCITY : 1.70596980E-14 -3.12855407E-15 -4.26810662E-03 ANGULAR MOMENTUM : -12.160440 -31.804995 -2.02640284E-10 KINETIC ENERGY : 3.20356344E-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> 945600 1891.20000 -402.43660 255.41601 -657.85261 309.34099 DYNA PROP> 20.12339 -400.28843 261.85949 2.14817 198.14034 DYNA INTERN> 72.03889 114.33832 0.00000 34.68458 37.42107 DYNA EXTERN> -175.44617 -482.07757 0.00000 -258.81172 0.00000 DYNA PRESS> 0.00000 -132.09356 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 -402.95555 265.79430 -668.74985 321.91041 DYNA PROP> 19.88781 -399.92328 271.91491 3.03228 365.74820 DYNA INTERN> 71.49819 100.06211 0.00000 36.60396 33.62218 DYNA EXTERN> -177.24553 -473.22185 0.00000 -260.06891 0.00000 DYNA PRESS> 0.00000 -243.83213 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 -402.03168 235.53987 -637.57155 285.26848 DYNA PROP> 21.25381 -400.10899 242.52930 1.92270 159.76595 DYNA INTERN> 83.88763 101.82738 0.00000 40.84674 37.54931 DYNA EXTERN> -162.50039 -481.86995 0.00000 -257.31228 0.00000 DYNA PRESS> 0.00000 -106.51063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03168 235.53987 -637.57155 285.26848 DYNA PROP> 21.25381 -399.42180 242.52930 2.60988 159.76595 DYNA INTERN> 83.88763 101.82738 0.00000 40.84674 37.54931 DYNA EXTERN> -162.50039 -481.86995 0.00000 -257.31228 0.00000 DYNA PRESS> 0.00000 -106.51063 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 -402.12503 245.78949 -647.91452 297.68207 DYNA PROP> 21.16555 -400.15375 252.68295 1.97128 230.35707 DYNA INTERN> 78.57540 103.01971 0.00000 45.68666 30.41555 DYNA EXTERN> -161.95081 -486.81653 0.00000 -256.84450 0.00000 DYNA PRESS> 0.00000 -153.57138 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 -402.17652 236.58864 -638.76516 286.53868 DYNA PROP> 20.41677 -399.93429 243.21476 2.24222 -53.40027 DYNA INTERN> 72.38443 119.31966 0.00000 41.46384 35.71637 DYNA EXTERN> -175.73921 -472.04110 0.00000 -259.86914 0.00000 DYNA PRESS> 0.00000 35.60018 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.87240 245.05528 -644.92768 296.79284 AVER PROP> 20.84333 -397.60880 251.84296 2.26360 252.33665 AVER INTERN> 78.12507 108.43793 0.00000 36.46425 35.69149 AVER EXTERN> -169.82969 -468.07367 0.00000 -265.74305 0.00000 AVER PRESS> 0.00000 -168.22444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1892.00000 1.99398 9.13207 9.59363 11.06008 FLUC PROP> 0.57787 1.97744 8.94989 0.36721 259.55266 FLUC INTERN> 5.85277 6.78952 0.00000 4.81516 4.39801 FLUC EXTERN> 6.39579 12.49571 0.00000 6.85360 0.00000 FLUC PRESS> 0.00000 173.03511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.75772613E-03 -5.75772613E-03 E AT STEP 0 : -394.72705 -394.72705 CORR. COEFFICIENT : -0.84053729 -0.84053729 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.17652 236.58864 -638.76516 286.53868 DYNA PROP> 20.41677 -399.59101 243.21476 2.58550 -53.40027 DYNA INTERN> 72.38443 119.31966 0.00000 41.46384 35.71637 DYNA EXTERN> -175.73921 -472.04110 0.00000 -259.86914 0.00000 DYNA PRESS> 0.00000 35.60018 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 -402.94546 240.41998 -643.36544 291.17891 DYNA PROP> 19.94904 -400.28003 246.55964 2.66543 376.94153 DYNA INTERN> 69.86356 112.25498 0.00000 41.48025 35.48336 DYNA EXTERN> -163.20083 -471.92434 0.00000 -267.32242 0.00000 DYNA PRESS> 0.00000 -251.29435 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 -402.47561 246.59933 -649.07494 298.66288 DYNA PROP> 20.83605 -400.31122 253.32570 2.16440 505.30966 DYNA INTERN> 76.29544 98.55538 0.00000 36.78420 34.36737 DYNA EXTERN> -172.25960 -451.37694 0.00000 -271.44079 0.00000 DYNA PRESS> 0.00000 -336.87310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47561 246.59933 -649.07494 298.66288 DYNA PROP> 20.83605 -400.70337 253.32570 1.77225 505.30966 DYNA INTERN> 76.29544 98.55538 0.00000 36.78420 34.36737 DYNA EXTERN> -172.25960 -451.37694 0.00000 -271.44079 0.00000 DYNA PRESS> 0.00000 -336.87310 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 -403.49850 251.87350 -655.37199 305.05057 DYNA PROP> 19.80589 -400.27948 257.78895 3.21902 378.99382 DYNA INTERN> 74.53335 97.99313 0.00000 40.99883 33.72796 DYNA EXTERN> -175.68970 -457.50884 0.00000 -269.42672 0.00000 DYNA PRESS> 0.00000 -252.66254 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 -402.57179 238.45161 -641.02340 288.79496 DYNA PROP> 20.54362 -400.09704 244.94054 2.47474 265.60535 DYNA INTERN> 80.16487 106.23922 0.00000 33.63023 37.75529 DYNA EXTERN> -174.33137 -457.88351 0.00000 -266.59813 0.00000 DYNA PRESS> 0.00000 -177.07023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03701 OLD TEMPERATURE - 288.7950 NEW TEMPERATURE - 310.5665 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3858913 VELOCITY : -9.47390848E-15 5.43046178E-15 3.26033319E-03 ANGULAR MOMENTUM : 75.862115 -303.25688 2.60075724E-10 KINETIC ENERGY : 1.86933345E-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> 946400 1892.80000 -384.69830 256.32509 -641.02340 310.44201 DYNA PROP> 20.54362 -382.53323 262.81835 2.16507 267.84773 DYNA INTERN> 80.16487 106.23922 0.00000 33.63023 37.75529 DYNA EXTERN> -174.33137 -457.88351 0.00000 -266.59813 0.00000 DYNA PRESS> 0.00000 -178.56515 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 -384.56662 243.91016 -628.47678 295.40596 DYNA PROP> 20.47599 -381.84811 250.39011 2.71851 -101.83807 DYNA INTERN> 79.40065 114.17044 0.00000 38.42525 33.92844 DYNA EXTERN> -163.81763 -466.31534 0.00000 -264.26860 0.00000 DYNA PRESS> 0.00000 67.89204 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 -383.76342 243.15434 -626.91776 294.49056 DYNA PROP> 22.44544 -381.91787 250.65995 1.84555 796.26843 DYNA INTERN> 92.00113 104.02648 0.00000 36.17665 33.06048 DYNA EXTERN> -164.87722 -462.76271 0.00000 -264.54258 0.00000 DYNA PRESS> 0.00000 -530.84562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99013 OLD TEMPERATURE - 294.4906 NEW TEMPERATURE - 288.7063 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3904489 VELOCITY : 7.37075117E-15 9.70081561E-16 -4.80088503E-04 ANGULAR MOMENTUM : -25.328912 -84.973374 1.66410673E-11 KINETIC ENERGY : 4.05326893E-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> 946600 1893.20000 -388.54650 238.37126 -626.91776 288.69765 DYNA PROP> 22.44544 -386.04425 245.87589 2.50224 795.73263 DYNA INTERN> 92.00113 104.02648 0.00000 36.17665 33.06048 DYNA EXTERN> -164.87722 -462.76271 0.00000 -264.54258 0.00000 DYNA PRESS> 0.00000 -530.48842 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 -389.62043 240.17388 -629.79431 290.88085 DYNA PROP> 20.88119 -386.84305 246.64695 2.77737 245.15396 DYNA INTERN> 80.13122 124.05676 0.00000 35.75043 30.95753 DYNA EXTERN> -164.30909 -469.85788 0.00000 -266.52328 0.00000 DYNA PRESS> 0.00000 -163.43598 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 -388.74235 245.54029 -634.28265 297.38026 DYNA PROP> 21.75512 -386.79590 252.72104 1.94645 57.70013 DYNA INTERN> 82.07837 101.43665 0.00000 39.95254 45.73780 DYNA EXTERN> -167.73965 -467.55921 0.00000 -268.18915 0.00000 DYNA PRESS> 0.00000 -38.46675 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98760 OLD TEMPERATURE - 297.3803 NEW TEMPERATURE - 290.0528 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3812187 VELOCITY : 6.49498835E-15 9.00103239E-15 2.60128075E-03 ANGULAR MOMENTUM : -42.726126 -105.50294 -2.52511998E-11 KINETIC ENERGY : 1.18997343E-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> 946800 1893.60000 -394.81618 239.46647 -634.28265 290.02409 DYNA PROP> 21.75512 -392.42479 246.64590 2.39139 57.07547 DYNA INTERN> 82.07837 101.43665 0.00000 39.95254 45.73780 DYNA EXTERN> -167.73965 -467.55921 0.00000 -268.18915 0.00000 DYNA PRESS> 0.00000 -38.05031 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 -394.65205 242.77652 -637.42857 294.03297 DYNA PROP> 21.88971 -392.91751 250.02372 1.73454 -203.94249 DYNA INTERN> 84.54212 111.28018 0.00000 36.31658 31.51460 DYNA EXTERN> -168.18631 -465.79645 0.00000 -267.09927 0.00000 DYNA PRESS> 0.00000 135.96166 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 -394.76617 249.14372 -643.90988 301.74446 DYNA PROP> 21.50384 -393.02064 256.38440 1.74553 297.12690 DYNA INTERN> 86.50170 106.93190 0.00000 40.20925 33.36747 DYNA EXTERN> -171.75475 -477.74672 0.00000 -261.41874 0.00000 DYNA PRESS> 0.00000 -198.08460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.69063 246.67399 -641.36462 298.75331 AVER PROP> 20.93667 -392.42182 253.47914 2.26880 277.74961 AVER INTERN> 79.30196 109.31460 0.00000 37.27899 34.65885 AVER EXTERN> -170.44364 -464.89150 0.00000 -266.58388 0.00000 AVER PRESS> 0.00000 -185.16640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1894.00000 7.24374 9.63663 9.21004 11.67118 FLUC PROP> 0.67828 7.27269 9.50265 0.41430 274.92530 FLUC INTERN> 6.55232 7.12069 0.00000 3.47397 4.28642 FLUC EXTERN> 6.40176 8.69896 0.00000 2.80012 0.00000 FLUC PRESS> 0.00000 183.28353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33807178E-02 1.33807178E-02 E AT STEP 0 : -399.11887 -399.11887 CORR. COEFFICIENT : 0.53112121 0.53112121 VELOCITIES HAVE BEEN SCALED - 0.98082 OLD TEMPERATURE - 301.7445 NEW TEMPERATURE - 290.2781 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3667885 VELOCITY : 2.21049302E-15 3.18360490E-15 3.51049832E-03 ANGULAR MOMENTUM : -17.007608 -69.787921 1.38468667E-10 KINETIC ENERGY : 2.16720677E-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 -404.25992 239.64996 -643.90988 290.24632 DYNA PROP> 21.50384 -401.84651 246.88815 2.41342 296.07084 DYNA INTERN> 86.50170 106.93190 0.00000 40.20925 33.36747 DYNA EXTERN> -171.75475 -477.74672 0.00000 -261.41874 0.00000 DYNA PRESS> 0.00000 -197.38056 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 -405.05181 241.32519 -646.37700 292.27523 DYNA PROP> 20.45585 -402.65447 247.82819 2.39734 -154.83243 DYNA INTERN> 73.25425 117.89148 0.00000 35.47366 32.82735 DYNA EXTERN> -168.14465 -477.13252 0.00000 -260.54657 0.00000 DYNA PRESS> 0.00000 103.22162 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 -405.01155 248.91170 -653.92325 301.46345 DYNA PROP> 20.90748 -402.69840 255.57732 2.31315 -339.52226 DYNA INTERN> 69.20793 101.53706 0.00000 46.99000 42.63150 DYNA EXTERN> -172.19344 -479.75274 0.00000 -262.34356 0.00000 DYNA PRESS> 0.00000 226.34817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.01155 248.91170 -653.92325 301.46345 DYNA PROP> 20.90748 -404.58750 255.57732 0.42405 -339.52226 DYNA INTERN> 69.20793 101.53706 0.00000 46.99000 42.63150 DYNA EXTERN> -172.19344 -479.75274 0.00000 -262.34356 0.00000 DYNA PRESS> 0.00000 226.34817 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 -405.22774 258.63135 -663.85909 313.23517 DYNA PROP> 20.17879 -402.61298 264.98479 2.61476 433.42867 DYNA INTERN> 71.01000 111.53167 0.00000 43.88529 28.37201 DYNA EXTERN> -174.46828 -477.37588 0.00000 -266.81389 0.00000 DYNA PRESS> 0.00000 -288.95245 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 -405.52709 259.32153 -664.84862 314.07108 DYNA PROP> 19.78003 -402.75130 265.43913 2.77579 270.60030 DYNA INTERN> 65.46489 102.89247 0.00000 44.05505 27.81709 DYNA EXTERN> -166.00393 -469.52392 0.00000 -269.55028 0.00000 DYNA PRESS> 0.00000 -180.40020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52709 259.32153 -664.84862 314.07108 DYNA PROP> 19.78003 -402.99122 265.43913 2.53587 270.60030 DYNA INTERN> 65.46489 102.89247 0.00000 44.05505 27.81709 DYNA EXTERN> -166.00393 -469.52392 0.00000 -269.55028 0.00000 DYNA PRESS> 0.00000 -180.40020 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 -405.25183 245.62549 -650.87732 297.48344 DYNA PROP> 20.08719 -402.80513 251.90186 2.44670 204.16473 DYNA INTERN> 68.83598 105.73103 0.00000 42.83328 35.13730 DYNA EXTERN> -174.95514 -455.05610 0.00000 -273.40368 0.00000 DYNA PRESS> 0.00000 -136.10982 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 -405.04875 244.51039 -649.55914 296.13291 DYNA PROP> 20.29501 -402.82214 251.09578 2.22660 445.70993 DYNA INTERN> 80.93848 110.09166 0.00000 41.42824 28.36534 DYNA EXTERN> -175.27313 -464.29231 0.00000 -270.81742 0.00000 DYNA PRESS> 0.00000 -297.13995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04875 244.51039 -649.55914 296.13291 DYNA PROP> 20.29501 -404.42149 251.09578 0.62725 445.70993 DYNA INTERN> 80.93848 110.09166 0.00000 41.42824 28.36534 DYNA EXTERN> -175.27313 -464.29231 0.00000 -270.81742 0.00000 DYNA PRESS> 0.00000 -297.13995 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 -404.90285 243.40080 -648.30365 294.78906 DYNA PROP> 20.85185 -402.93264 250.11947 1.97021 419.85487 DYNA INTERN> 79.89178 100.41095 0.00000 43.42366 35.65355 DYNA EXTERN> -154.29066 -482.41567 0.00000 -270.97725 0.00000 DYNA PRESS> 0.00000 -279.90325 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 -404.97041 230.71086 -635.68127 279.41995 DYNA PROP> 21.26573 -402.92395 237.55229 2.04645 872.05913 DYNA INTERN> 91.23928 110.38168 0.00000 38.69911 44.79251 DYNA EXTERN> -176.88821 -469.19584 0.00000 -274.70979 0.00000 DYNA PRESS> 0.00000 -581.37275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97041 230.71086 -635.68127 279.41995 DYNA PROP> 21.26573 -402.17909 237.55229 2.79132 872.05913 DYNA INTERN> 91.23928 110.38168 0.00000 38.69911 44.79251 DYNA EXTERN> -176.88821 -469.19584 0.00000 -274.70979 0.00000 DYNA PRESS> 0.00000 -581.37275 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 -405.15454 235.84003 -640.99457 285.63202 DYNA PROP> 20.86963 -402.68648 242.36231 2.46806 273.42117 DYNA INTERN> 85.54466 106.68822 0.00000 38.28153 36.11667 DYNA EXTERN> -158.75010 -479.02402 0.00000 -269.85153 0.00000 DYNA PRESS> 0.00000 -182.28078 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 -405.69006 245.84145 -651.53151 297.74499 DYNA PROP> 19.63553 -402.78793 251.68475 2.90213 779.08248 DYNA INTERN> 74.90503 115.41761 0.00000 32.18029 33.01906 DYNA EXTERN> -164.73079 -472.51839 0.00000 -269.80431 0.00000 DYNA PRESS> 0.00000 -519.38832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.98089 243.45749 -648.43838 294.85771 AVER PROP> 20.70190 -402.76787 250.09832 2.21302 245.42233 AVER INTERN> 77.15907 109.00317 0.00000 40.55280 34.24269 AVER EXTERN> -168.64422 -472.38496 0.00000 -268.36694 0.00000 AVER PRESS> 0.00000 -163.61489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1896.00000 0.34786 8.18566 8.37009 9.91386 FLUC PROP> 0.59029 0.10947 8.00246 0.36531 296.74501 FLUC INTERN> 5.97219 6.77737 0.00000 5.04071 4.57762 FLUC EXTERN> 7.76537 8.11562 0.00000 4.93909 0.00000 FLUC PRESS> 0.00000 197.83001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.30941826E-04 -2.30941826E-04 E AT STEP 0 : -402.65229 -402.65229 CORR. COEFFICIENT : -0.60897855 -0.60897855 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.69006 245.84145 -651.53151 297.74499 DYNA PROP> 19.63553 -405.68083 251.68475 0.00923 779.08248 DYNA INTERN> 74.90503 115.41761 0.00000 32.18029 33.01906 DYNA EXTERN> -164.73079 -472.51839 0.00000 -269.80431 0.00000 DYNA PRESS> 0.00000 -519.38832 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 -404.96549 237.35215 -642.31764 287.46338 DYNA PROP> 20.86641 -402.88489 244.06066 2.08060 405.83094 DYNA INTERN> 78.52543 108.50151 0.00000 44.78388 37.80201 DYNA EXTERN> -164.38837 -481.17548 0.00000 -266.36662 0.00000 DYNA PRESS> 0.00000 -270.55396 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 -404.56177 238.50715 -643.06892 288.86223 DYNA PROP> 21.14884 -402.67102 245.33439 1.89075 151.36182 DYNA INTERN> 81.16224 101.75724 0.00000 41.61409 38.21287 DYNA EXTERN> -171.89588 -469.52387 0.00000 -264.39559 0.00000 DYNA PRESS> 0.00000 -100.90788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.56177 238.50715 -643.06892 288.86223 DYNA PROP> 21.14884 -399.15137 245.33439 5.41040 151.36182 DYNA INTERN> 81.16224 101.75724 0.00000 41.61409 38.21287 DYNA EXTERN> -171.89588 -469.52387 0.00000 -264.39559 0.00000 DYNA PRESS> 0.00000 -100.90788 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 -405.07060 243.67100 -648.74160 295.11631 DYNA PROP> 19.95940 -402.65951 249.95334 2.41108 501.14422 DYNA INTERN> 81.11793 102.57881 0.00000 43.52130 33.29856 DYNA EXTERN> -171.77236 -471.63949 0.00000 -265.84634 0.00000 DYNA PRESS> 0.00000 -334.09615 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 -405.08217 244.20548 -649.28765 295.76363 DYNA PROP> 20.31291 -402.56936 250.46688 2.51281 -28.42302 DYNA INTERN> 72.61345 97.85289 0.00000 46.86752 38.19450 DYNA EXTERN> -167.18269 -474.22504 0.00000 -263.40827 0.00000 DYNA PRESS> 0.00000 18.94868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.08217 244.20548 -649.28765 295.76363 DYNA PROP> 20.31291 -403.07298 250.46688 2.00919 -28.42302 DYNA INTERN> 72.61345 97.85289 0.00000 46.86752 38.19450 DYNA EXTERN> -167.18269 -474.22504 0.00000 -263.40827 0.00000 DYNA PRESS> 0.00000 18.94868 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 -405.68844 245.62673 -651.31517 297.48494 DYNA PROP> 19.61034 -402.80056 251.47757 2.88788 -226.93286 DYNA INTERN> 68.48032 103.74880 0.00000 42.08707 41.13899 DYNA EXTERN> -166.11392 -470.26524 0.00000 -270.39119 0.00000 DYNA PRESS> 0.00000 151.28858 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 -404.68325 244.30707 -648.99032 295.88666 DYNA PROP> 20.94523 -402.72076 250.86382 1.96249 572.35677 DYNA INTERN> 86.29450 116.24884 0.00000 36.70888 32.82365 DYNA EXTERN> -173.41256 -478.51068 0.00000 -269.14296 0.00000 DYNA PRESS> 0.00000 -381.57118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.68325 244.30707 -648.99032 295.88666 DYNA PROP> 20.94523 -402.85633 250.86382 1.82692 572.35677 DYNA INTERN> 86.29450 116.24884 0.00000 36.70888 32.82365 DYNA EXTERN> -173.41256 -478.51068 0.00000 -269.14296 0.00000 DYNA PRESS> 0.00000 -381.57118 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 -405.36695 262.08277 -667.44972 317.41528 DYNA PROP> 20.12023 -402.82445 268.15426 2.54250 491.39372 DYNA INTERN> 76.58101 97.47585 0.00000 35.26962 33.58050 DYNA EXTERN> -174.20982 -469.89388 0.00000 -266.25300 0.00000 DYNA PRESS> 0.00000 -327.59581 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 -404.91231 254.49731 -659.40962 308.22833 DYNA PROP> 20.93770 -402.85836 261.23982 2.05395 21.73988 DYNA INTERN> 72.68153 107.24241 0.00000 31.97012 35.51547 DYNA EXTERN> -173.21985 -464.62822 0.00000 -268.97107 0.00000 DYNA PRESS> 0.00000 -14.49325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.91231 254.49731 -659.40962 308.22833 DYNA PROP> 20.93770 -405.68223 261.23982 -0.76992 21.73988 DYNA INTERN> 72.68153 107.24241 0.00000 31.97012 35.51547 DYNA EXTERN> -173.21985 -464.62822 0.00000 -268.97107 0.00000 DYNA PRESS> 0.00000 -14.49325 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 -405.43106 254.29818 -659.72924 307.98716 DYNA PROP> 20.20274 -402.90293 260.57370 2.52812 217.11033 DYNA INTERN> 75.38292 96.04478 0.00000 34.51590 42.63980 DYNA EXTERN> -166.35230 -472.68312 0.00000 -269.27721 0.00000 DYNA PRESS> 0.00000 -144.74022 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 -404.98083 251.24106 -656.22190 304.28461 DYNA PROP> 20.93098 -402.80036 257.95043 2.18047 85.85572 DYNA INTERN> 76.72626 103.80018 0.00000 39.10507 32.60765 DYNA EXTERN> -167.51645 -476.05088 0.00000 -264.89373 0.00000 DYNA PRESS> 0.00000 -57.23715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.96773 245.10414 -650.07187 296.85202 AVER PROP> 20.66187 -402.78280 251.65895 2.18493 247.41295 AVER INTERN> 77.68344 106.78126 0.00000 38.30774 35.87543 AVER EXTERN> -169.73802 -471.89491 0.00000 -267.08680 0.00000 AVER PRESS> 0.00000 -164.94197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1898.00000 0.40080 8.69358 8.94742 10.52902 FLUC PROP> 0.68365 0.10865 8.47517 0.42478 262.18742 FLUC INTERN> 6.12004 6.56651 0.00000 4.15554 4.42120 FLUC EXTERN> 6.27763 5.57044 0.00000 2.48197 0.00000 FLUC PRESS> 0.00000 174.79161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19951285E-04 -1.19951285E-04 E AT STEP 0 : -402.72277 -402.72277 CORR. COEFFICIENT : -0.31870684 -0.31870684 VELOCITIES HAVE BEEN SCALED - 0.99015 OLD TEMPERATURE - 304.2846 NEW TEMPERATURE - 298.3223 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5041661 VELOCITY : 9.25409577E-15 -1.53965568E-15 4.95203608E-03 ANGULAR MOMENTUM : -384.75534 239.97861 2.60497048E-11 KINETIC ENERGY : 4.31251292E-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> 949000 1898.00000 -410.21907 246.00283 -656.22190 297.94045 DYNA PROP> 20.93098 -407.98532 252.71055 2.23375 85.31823 DYNA INTERN> 76.72626 103.80018 0.00000 39.10507 32.60765 DYNA EXTERN> -167.51645 -476.05088 0.00000 -264.89373 0.00000 DYNA PRESS> 0.00000 -56.87882 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 -410.33278 228.43961 -638.77239 276.66917 DYNA PROP> 21.15278 -408.13233 235.01945 2.20045 37.59073 DYNA INTERN> 83.66249 98.67872 0.00000 40.03334 39.49429 DYNA EXTERN> -164.37285 -465.97166 0.00000 -270.29672 0.00000 DYNA PRESS> 0.00000 -25.06048 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 -410.17746 252.80920 -662.98666 306.18382 DYNA PROP> 20.28011 -408.10260 259.24978 2.07486 518.78389 DYNA INTERN> 71.21739 99.88062 0.00000 30.96405 41.39007 DYNA EXTERN> -160.07785 -481.13969 0.00000 -265.22125 0.00000 DYNA PRESS> 0.00000 -345.85592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.17746 252.80920 -662.98666 306.18382 DYNA PROP> 20.28011 -409.67348 259.24978 0.50397 518.78389 DYNA INTERN> 71.21739 99.88062 0.00000 30.96405 41.39007 DYNA EXTERN> -160.07785 -481.13969 0.00000 -265.22125 0.00000 DYNA PRESS> 0.00000 -345.85592 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 -410.20848 232.21027 -642.41875 281.23591 DYNA PROP> 20.39163 -408.27388 238.67030 1.93460 -63.40792 DYNA INTERN> 68.47146 111.75132 0.00000 38.78040 39.20582 DYNA EXTERN> -154.10991 -476.71560 0.00000 -269.80225 0.00000 DYNA PRESS> 0.00000 42.27195 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 -410.43396 238.84712 -649.28108 289.27398 DYNA PROP> 20.32914 -408.30129 245.21499 2.13267 206.58342 DYNA INTERN> 73.44307 102.54552 0.00000 40.47846 45.75044 DYNA EXTERN> -167.51171 -473.05214 0.00000 -270.93473 0.00000 DYNA PRESS> 0.00000 -137.72228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.43396 238.84712 -649.28108 289.27398 DYNA PROP> 20.32914 -408.72354 245.21499 1.71042 206.58342 DYNA INTERN> 73.44307 102.54552 0.00000 40.47846 45.75044 DYNA EXTERN> -167.51171 -473.05214 0.00000 -270.93473 0.00000 DYNA PRESS> 0.00000 -137.72228 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 -410.19152 242.90410 -653.09562 294.18749 DYNA PROP> 20.48465 -408.29690 249.50245 1.89462 174.52860 DYNA INTERN> 76.77622 108.08235 0.00000 37.94571 38.82974 DYNA EXTERN> -179.72175 -466.22112 0.00000 -268.78677 0.00000 DYNA PRESS> 0.00000 -116.35240 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 -410.62358 247.42588 -658.04946 299.66394 DYNA PROP> 19.68769 -408.08764 253.70292 2.53593 14.17729 DYNA INTERN> 63.47546 110.97700 0.00000 43.60714 31.29109 DYNA EXTERN> -167.67947 -472.03610 0.00000 -267.68458 0.00000 DYNA PRESS> 0.00000 -9.45153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.62358 247.42588 -658.04946 299.66394 DYNA PROP> 19.68769 -407.57981 253.70292 3.04377 14.17729 DYNA INTERN> 63.47546 110.97700 0.00000 43.60714 31.29109 DYNA EXTERN> -167.67947 -472.03610 0.00000 -267.68458 0.00000 DYNA PRESS> 0.00000 -9.45153 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 -409.78469 236.50335 -646.28804 286.43538 DYNA PROP> 20.78766 -407.89398 243.55120 1.89070 159.30260 DYNA INTERN> 78.62621 105.24103 0.00000 39.78232 34.59270 DYNA EXTERN> -155.54102 -483.14933 0.00000 -265.83995 0.00000 DYNA PRESS> 0.00000 -106.20173 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 -410.02795 243.28892 -653.31687 294.65356 DYNA PROP> 20.82756 -408.08287 250.25645 1.94508 600.58041 DYNA INTERN> 74.20076 111.29654 0.00000 37.50805 34.20035 DYNA EXTERN> -164.84463 -475.62579 0.00000 -270.05216 0.00000 DYNA PRESS> 0.00000 -400.38694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.02795 243.28892 -653.31687 294.65356 DYNA PROP> 20.82756 -405.44809 250.25645 4.57986 600.58041 DYNA INTERN> 74.20076 111.29654 0.00000 37.50805 34.20035 DYNA EXTERN> -164.84463 -475.62579 0.00000 -270.05216 0.00000 DYNA PRESS> 0.00000 -400.38694 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 -410.09500 246.53602 -656.63102 298.58621 DYNA PROP> 21.27111 -408.06233 253.60103 2.03266 347.44524 DYNA INTERN> 79.35333 109.79849 0.00000 33.41555 33.95206 DYNA EXTERN> -150.95528 -492.66179 0.00000 -269.53339 0.00000 DYNA PRESS> 0.00000 -231.63016 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 -410.66601 237.36586 -648.03187 287.47998 DYNA PROP> 19.80066 -407.90873 243.74051 2.75728 392.05132 DYNA INTERN> 72.02333 113.21040 0.00000 32.78469 34.61500 DYNA EXTERN> -164.38521 -466.09948 0.00000 -270.18059 0.00000 DYNA PRESS> 0.00000 -261.36755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.30014 242.42287 -652.72301 293.60466 AVER PROP> 20.54674 -408.11300 248.98000 2.18714 248.64173 AVER INTERN> 76.58552 106.44700 0.00000 37.28122 36.04382 AVER EXTERN> -165.60479 -474.72105 0.00000 -268.75472 0.00000 AVER PRESS> 0.00000 -165.76115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1900.00000 0.31549 7.79090 7.97831 9.43576 FLUC PROP> 0.57672 0.12279 7.62272 0.33256 254.02018 FLUC INTERN> 5.93210 6.81838 0.00000 4.23386 4.16057 FLUC EXTERN> 7.04308 7.72031 0.00000 2.11529 0.00000 FLUC PRESS> 0.00000 169.34679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.05760235E-04 2.05760235E-04 E AT STEP 0 : -408.21599 -408.21599 CORR. COEFFICIENT : 0.48372430 0.48372430 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.66601 237.36586 -648.03187 287.47998 DYNA PROP> 19.80066 -405.44355 243.74051 5.22246 392.05132 DYNA INTERN> 72.02333 113.21040 0.00000 32.78469 34.61500 DYNA EXTERN> -164.38521 -466.09948 0.00000 -270.18059 0.00000 DYNA PRESS> 0.00000 -261.36755 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 -410.15403 236.22496 -646.37900 286.09821 DYNA PROP> 20.93735 -408.01835 242.97829 2.13568 242.67076 DYNA INTERN> 80.44191 122.55989 0.00000 32.95746 40.08633 DYNA EXTERN> -173.27966 -478.26689 0.00000 -270.87804 0.00000 DYNA PRESS> 0.00000 -161.78051 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 -410.52698 243.66892 -654.19590 295.11379 DYNA PROP> 20.97985 -408.05302 250.42305 2.47396 432.75198 DYNA INTERN> 74.84137 108.09883 0.00000 32.09699 34.08045 DYNA EXTERN> -160.75839 -467.37645 0.00000 -275.17870 0.00000 DYNA PRESS> 0.00000 -288.50132 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> 950200 1900.40000 -410.52698 243.66892 -654.19590 295.11379 DYNA PROP> 20.97985 -406.53927 250.42305 3.98771 432.75198 DYNA INTERN> 74.84137 108.09883 0.00000 32.09699 34.08045 DYNA EXTERN> -160.75839 -467.37645 0.00000 -275.17870 0.00000 DYNA PRESS> 0.00000 -288.50132 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 -410.84908 255.29705 -666.14614 309.19692 DYNA PROP> 20.45345 -408.00691 261.70749 2.84217 483.86930 DYNA INTERN> 75.98566 96.28482 0.00000 33.36554 32.75967 DYNA EXTERN> -163.66033 -466.94864 0.00000 -273.93286 0.00000 DYNA PRESS> 0.00000 -322.57953 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 -409.79082 226.00046 -635.79128 273.71505 DYNA PROP> 21.74480 -407.94180 233.32835 1.84902 133.48222 DYNA INTERN> 84.50079 109.78486 0.00000 32.91676 39.11518 DYNA EXTERN> -159.69202 -472.12667 0.00000 -270.29018 0.00000 DYNA PRESS> 0.00000 -88.98815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04304 OLD TEMPERATURE - 273.7151 NEW TEMPERATURE - 297.7829 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6266665 VELOCITY : 6.19953204E-16 -2.58183363E-15 -8.61621619E-03 ANGULAR MOMENTUM : -234.70553 241.79646 -5.22199805E-10 KINETIC ENERGY : 0.13055574 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.18135 245.60993 -635.79128 297.46460 DYNA PROP> 21.74480 -387.73970 252.94073 2.44165 135.34444 DYNA INTERN> 84.50079 109.78486 0.00000 32.91676 39.11518 DYNA EXTERN> -159.69202 -472.12667 0.00000 -270.29018 0.00000 DYNA PRESS> 0.00000 -90.22963 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 -390.30867 255.75529 -646.06396 309.75191 DYNA PROP> 21.12676 -387.85085 262.95548 2.45782 -242.18982 DYNA INTERN> 72.93909 113.64465 0.00000 40.83621 38.33796 DYNA EXTERN> -170.03044 -473.84661 0.00000 -267.94483 0.00000 DYNA PRESS> 0.00000 161.45988 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 -390.64016 253.69850 -644.33866 307.26087 DYNA PROP> 21.46926 -388.00711 260.90708 2.63305 485.55390 DYNA INTERN> 83.29387 117.29177 0.00000 38.32368 36.29397 DYNA EXTERN> -173.33625 -478.12659 0.00000 -268.07911 0.00000 DYNA PRESS> 0.00000 -323.70260 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98428 OLD TEMPERATURE - 307.2609 NEW TEMPERATURE - 297.6764 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6321961 VELOCITY : -4.18279018E-15 3.16176134E-15 -8.23198979E-04 ANGULAR MOMENTUM : -7.6820171 2.7990981 -3.01332730E-11 KINETIC ENERGY : 1.19171514E-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> 950600 1901.20000 -398.55518 245.78348 -644.33866 297.67479 DYNA PROP> 21.46926 -396.15489 252.98958 2.40029 484.46179 DYNA INTERN> 83.29387 117.29177 0.00000 38.32368 36.29397 DYNA EXTERN> -173.33625 -478.12659 0.00000 -268.07911 0.00000 DYNA PRESS> 0.00000 -322.97453 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 -398.62738 249.50964 -648.13703 302.18764 DYNA PROP> 21.38623 -396.22131 256.67567 2.40607 839.43356 DYNA INTERN> 85.86461 104.94153 0.00000 35.19759 44.52145 DYNA EXTERN> -173.80452 -476.04879 0.00000 -268.80890 0.00000 DYNA PRESS> 0.00000 -559.62237 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 -398.79546 256.22906 -655.02452 310.32569 DYNA PROP> 21.22234 -396.12334 263.23011 2.67212 -607.55492 DYNA INTERN> 81.64246 98.71058 0.00000 32.67023 32.63074 DYNA EXTERN> -151.81399 -482.96219 0.00000 -265.90235 0.00000 DYNA PRESS> 0.00000 405.03662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.79546 256.22906 -655.02452 310.32569 DYNA PROP> 21.22234 -394.83246 263.23011 3.96300 -607.55492 DYNA INTERN> 81.64246 98.71058 0.00000 32.67023 32.63074 DYNA EXTERN> -151.81399 -482.96219 0.00000 -265.90235 0.00000 DYNA PRESS> 0.00000 405.03662 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 -398.15958 231.54219 -629.70177 280.42679 DYNA PROP> 21.71663 -396.19880 238.99938 1.96078 26.89679 DYNA INTERN> 83.57557 115.00966 0.00000 33.52427 45.71480 DYNA EXTERN> -168.04644 -468.43374 0.00000 -271.04590 0.00000 DYNA PRESS> 0.00000 -17.93119 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 -398.60901 250.57291 -649.18191 303.47538 DYNA PROP> 20.51633 -396.01257 257.57218 2.59644 268.23585 DYNA INTERN> 67.11461 119.22428 0.00000 31.62281 44.29567 DYNA EXTERN> -174.09033 -467.92422 0.00000 -269.42473 0.00000 DYNA PRESS> 0.00000 -178.82390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.60989 244.97027 -646.58016 296.68988 AVER PROP> 21.25215 -399.25323 252.04458 2.35666 236.99437 AVER INTERN> 81.73158 106.38175 0.00000 37.48401 37.61351 AVER EXTERN> -164.05983 -475.70868 0.00000 -270.02250 0.00000 AVER PRESS> 0.00000 -157.99625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1902.00000 7.71326 9.69115 9.33677 11.73720 FLUC PROP> 0.69920 7.76675 9.54582 0.43566 304.15074 FLUC INTERN> 7.56862 6.84973 0.00000 3.77074 4.61485 FLUC EXTERN> 6.57460 7.30992 0.00000 2.33831 0.00000 FLUC PRESS> 0.00000 202.76716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71472409E-02 1.71472409E-02 E AT STEP 0 : -407.83543 -407.83543 CORR. COEFFICIENT : 0.63732923 0.63732923 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.60901 250.57291 -649.18191 303.47538 DYNA PROP> 20.51633 -396.61552 257.57218 1.99348 268.23585 DYNA INTERN> 67.11461 119.22428 0.00000 31.62281 44.29567 DYNA EXTERN> -174.09033 -467.92422 0.00000 -269.42473 0.00000 DYNA PRESS> 0.00000 -178.82390 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 -397.76089 232.11555 -629.87643 281.12120 DYNA PROP> 22.17491 -396.01557 239.76773 1.74532 537.21691 DYNA INTERN> 85.98788 115.35038 0.00000 40.19074 36.24473 DYNA EXTERN> -174.76618 -463.97715 0.00000 -268.90684 0.00000 DYNA PRESS> 0.00000 -358.14461 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 -398.40021 235.83270 -634.23291 285.62314 DYNA PROP> 21.42846 -395.93105 242.80440 2.46916 138.67733 DYNA INTERN> 91.09911 115.07792 0.00000 31.22695 36.47706 DYNA EXTERN> -173.88448 -465.00036 0.00000 -269.22911 0.00000 DYNA PRESS> 0.00000 -92.45155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.40021 235.83270 -634.23291 285.62314 DYNA PROP> 21.42846 -396.35913 242.80440 2.04108 138.67733 DYNA INTERN> 91.09911 115.07792 0.00000 31.22695 36.47706 DYNA EXTERN> -173.88448 -465.00036 0.00000 -269.22911 0.00000 DYNA PRESS> 0.00000 -92.45155 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 -397.88573 237.80381 -635.68954 288.01039 DYNA PROP> 21.71867 -396.07263 245.28580 1.81310 759.68639 DYNA INTERN> 87.89827 113.48422 0.00000 41.49975 41.74236 DYNA EXTERN> -174.50418 -475.10484 0.00000 -270.70511 0.00000 DYNA PRESS> 0.00000 -506.45759 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 -398.44787 251.87451 -650.32238 305.05179 DYNA PROP> 21.38615 -396.10200 259.03368 2.34587 484.03296 DYNA INTERN> 88.44633 118.10620 0.00000 35.20062 33.06938 DYNA EXTERN> -174.50025 -483.44245 0.00000 -267.20221 0.00000 DYNA PRESS> 0.00000 -322.68864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.44787 251.87451 -650.32238 305.05179 DYNA PROP> 21.38615 -397.15513 259.03368 1.29274 484.03296 DYNA INTERN> 88.44633 118.10620 0.00000 35.20062 33.06938 DYNA EXTERN> -174.50025 -483.44245 0.00000 -267.20221 0.00000 DYNA PRESS> 0.00000 -322.68864 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 -398.89782 253.06630 -651.96411 306.49519 DYNA PROP> 20.82047 -395.95704 259.79844 2.94077 529.84877 DYNA INTERN> 83.80381 101.06147 0.00000 39.77986 41.19846 DYNA EXTERN> -166.99580 -485.05582 0.00000 -265.75609 0.00000 DYNA PRESS> 0.00000 -353.23251 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 -398.36153 244.27308 -642.63461 295.84550 DYNA PROP> 20.70655 -395.95019 251.38258 2.41134 265.28569 DYNA INTERN> 78.15966 120.72884 0.00000 34.96013 38.18418 DYNA EXTERN> -167.89160 -486.14216 0.00000 -260.63366 0.00000 DYNA PRESS> 0.00000 -176.85712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.36153 244.27308 -642.63461 295.84550 DYNA PROP> 20.70655 -395.67308 251.38258 2.68845 265.28569 DYNA INTERN> 78.15966 120.72884 0.00000 34.96013 38.18418 DYNA EXTERN> -167.89160 -486.14216 0.00000 -260.63366 0.00000 DYNA PRESS> 0.00000 -176.85712 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 -398.87941 265.20769 -664.08709 321.19995 DYNA PROP> 20.98430 -396.06018 272.01404 2.81922 -90.24945 DYNA INTERN> 70.38295 102.93673 0.00000 35.04145 38.27839 DYNA EXTERN> -166.30376 -477.13681 0.00000 -267.28603 0.00000 DYNA PRESS> 0.00000 60.16630 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 -398.26409 244.47913 -642.74322 296.09506 DYNA PROP> 21.91317 -396.11459 251.95105 2.14950 254.07300 DYNA INTERN> 85.69822 101.74643 0.00000 36.38237 40.09969 DYNA EXTERN> -171.94371 -466.53995 0.00000 -268.18626 0.00000 DYNA PRESS> 0.00000 -169.38200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.26409 244.47913 -642.74322 296.09506 DYNA PROP> 21.91317 -397.67890 251.95105 0.58519 254.07300 DYNA INTERN> 85.69822 101.74643 0.00000 36.38237 40.09969 DYNA EXTERN> -171.94371 -466.53995 0.00000 -268.18626 0.00000 DYNA PRESS> 0.00000 -169.38200 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 -398.89671 246.32583 -645.22254 298.33164 DYNA PROP> 20.87703 -396.11154 253.29217 2.78516 604.35547 DYNA INTERN> 82.05889 111.40462 0.00000 35.59626 35.01871 DYNA EXTERN> -168.30193 -468.55488 0.00000 -272.44420 0.00000 DYNA PRESS> 0.00000 -402.90365 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 -398.74940 251.84930 -650.59870 305.02126 DYNA PROP> 21.11635 -396.28978 258.83122 2.45962 169.62148 DYNA INTERN> 85.41113 94.10469 0.00000 28.81037 35.40250 DYNA EXTERN> -150.20642 -472.28503 0.00000 -271.83593 0.00000 DYNA PRESS> 0.00000 -113.08098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.43397 246.12491 -644.55888 298.08829 AVER PROP> 21.35491 -396.04583 253.28988 2.38814 269.29961 AVER INTERN> 82.70206 108.64911 0.00000 36.30503 37.25486 AVER EXTERN> -167.64948 -474.03086 0.00000 -267.78961 0.00000 AVER PRESS> 0.00000 -179.53307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1904.00000 0.39175 8.62238 8.86120 10.44279 FLUC PROP> 0.64231 0.10472 8.38948 0.40908 256.77284 FLUC INTERN> 6.43161 6.30917 0.00000 4.02124 3.99406 FLUC EXTERN> 6.84973 9.21883 0.00000 3.29051 0.00000 FLUC PRESS> 0.00000 171.18189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.25934341E-04 -2.25934341E-04 E AT STEP 0 : -395.93275 -395.93275 CORR. COEFFICIENT : -0.62279701 -0.62279701 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.74940 251.84930 -650.59870 305.02126 DYNA PROP> 21.11635 -397.47858 258.83122 1.27082 169.62148 DYNA INTERN> 85.41113 94.10469 0.00000 28.81037 35.40250 DYNA EXTERN> -150.20642 -472.28503 0.00000 -271.83593 0.00000 DYNA PRESS> 0.00000 -113.08098 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 -398.58282 249.78396 -648.36678 302.51987 DYNA PROP> 21.56316 -396.17642 257.06923 2.40640 328.48879 DYNA INTERN> 76.07802 103.90259 0.00000 34.14308 40.77076 DYNA EXTERN> -167.15934 -465.51002 0.00000 -270.59187 0.00000 DYNA PRESS> 0.00000 -218.99253 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 -398.30117 240.07515 -638.37632 290.76128 DYNA PROP> 22.11268 -396.28905 247.53264 2.01212 59.30220 DYNA INTERN> 79.35714 106.10406 0.00000 43.17899 46.08796 DYNA EXTERN> -163.14171 -477.82110 0.00000 -272.14166 0.00000 DYNA PRESS> 0.00000 -39.53480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.30117 240.07515 -638.37632 290.76128 DYNA PROP> 22.11268 -395.20477 247.53264 3.09640 59.30220 DYNA INTERN> 79.35714 106.10406 0.00000 43.17899 46.08796 DYNA EXTERN> -163.14171 -477.82110 0.00000 -272.14166 0.00000 DYNA PRESS> 0.00000 -39.53480 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 -398.66067 250.35221 -649.01288 303.20810 DYNA PROP> 21.50693 -396.11646 257.76005 2.54421 423.07772 DYNA INTERN> 85.41276 102.91235 0.00000 34.61849 31.71998 DYNA EXTERN> -159.70968 -472.84369 0.00000 -271.12308 0.00000 DYNA PRESS> 0.00000 -282.05181 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 -398.95141 259.47429 -658.42569 314.25608 DYNA PROP> 20.57053 -395.88654 266.16637 3.06487 300.34289 DYNA INTERN> 74.53401 100.46085 0.00000 34.32722 29.73486 DYNA EXTERN> -161.08500 -466.27011 0.00000 -270.12752 0.00000 DYNA PRESS> 0.00000 -200.22860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.95141 259.47429 -658.42569 314.25608 DYNA PROP> 20.57053 -396.97977 266.16637 1.97164 300.34289 DYNA INTERN> 74.53401 100.46085 0.00000 34.32722 29.73486 DYNA EXTERN> -161.08500 -466.27011 0.00000 -270.12752 0.00000 DYNA PRESS> 0.00000 -200.22860 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 -398.13667 251.53985 -649.67652 304.64648 DYNA PROP> 22.00466 -396.04079 259.13671 2.09588 56.70787 DYNA INTERN> 83.72648 108.47689 0.00000 31.36269 33.20767 DYNA EXTERN> -163.43207 -472.74540 0.00000 -270.27279 0.00000 DYNA PRESS> 0.00000 -37.80525 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 -399.28874 263.93449 -663.22323 319.65795 DYNA PROP> 19.51684 -395.85362 270.06729 3.43512 55.89099 DYNA INTERN> 73.78465 107.12946 0.00000 33.89459 32.66193 DYNA EXTERN> -171.05051 -470.02366 0.00000 -269.61969 0.00000 DYNA PRESS> 0.00000 -37.26066 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.28874 263.93449 -663.22323 319.65795 DYNA PROP> 19.51684 -397.42150 270.06729 1.86724 55.89099 DYNA INTERN> 73.78465 107.12946 0.00000 33.89459 32.66193 DYNA EXTERN> -171.05051 -470.02366 0.00000 -269.61969 0.00000 DYNA PRESS> 0.00000 -37.26066 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 -397.74014 242.26955 -640.00969 293.41897 DYNA PROP> 21.78746 -395.81824 249.64490 1.92190 398.82546 DYNA INTERN> 85.51273 112.90465 0.00000 40.85548 38.27985 DYNA EXTERN> -168.28360 -481.58864 0.00000 -267.69016 0.00000 DYNA PRESS> 0.00000 -265.88364 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 -397.94017 245.95510 -643.89527 297.88263 DYNA PROP> 21.73471 -395.88641 253.20069 2.05377 337.24638 DYNA INTERN> 82.94339 112.92625 0.00000 38.52313 36.36284 DYNA EXTERN> -161.28326 -485.27076 0.00000 -268.09686 0.00000 DYNA PRESS> 0.00000 -224.83092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.94017 245.95510 -643.89527 297.88263 DYNA PROP> 21.73471 -395.69863 253.20069 2.24155 337.24638 DYNA INTERN> 82.94339 112.92625 0.00000 38.52313 36.36284 DYNA EXTERN> -161.28326 -485.27076 0.00000 -268.09686 0.00000 DYNA PRESS> 0.00000 -224.83092 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 -398.91578 247.46740 -646.38317 299.71422 DYNA PROP> 20.99426 -396.02766 253.99578 2.88812 -227.09284 DYNA INTERN> 83.38905 98.64718 0.00000 50.36151 35.63794 DYNA EXTERN> -165.01715 -483.16295 0.00000 -266.23876 0.00000 DYNA PRESS> 0.00000 151.39522 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 -398.43038 249.56690 -647.99728 302.25698 DYNA PROP> 21.44623 -395.95295 256.59083 2.47743 469.31173 DYNA INTERN> 88.31199 102.41081 0.00000 36.11682 38.33529 DYNA EXTERN> -163.38169 -482.67733 0.00000 -267.11316 0.00000 DYNA PRESS> 0.00000 -312.87448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.43807 247.76475 -646.20282 300.07435 AVER PROP> 21.43969 -396.04949 254.92913 2.38858 254.47972 AVER INTERN> 83.51409 104.03752 0.00000 36.67817 36.93986 AVER EXTERN> -164.12677 -473.26853 0.00000 -269.97717 0.00000 AVER PRESS> 0.00000 -169.65315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1906.00000 0.41265 8.26104 8.50949 10.00516 FLUC PROP> 0.64199 0.16240 8.00030 0.40468 256.92438 FLUC INTERN> 6.26774 6.83318 0.00000 4.84712 4.73273 FLUC EXTERN> 6.08841 7.61938 0.00000 1.93604 0.00000 FLUC PRESS> 0.00000 171.28292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.31473046E-04 3.31473046E-04 E AT STEP 0 : -396.21539 -396.21539 CORR. COEFFICIENT : 0.58919743 0.58919743 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.43038 249.56690 -647.99728 302.25698 DYNA PROP> 21.44623 -395.43295 256.59083 2.99743 469.31173 DYNA INTERN> 88.31199 102.41081 0.00000 36.11682 38.33529 DYNA EXTERN> -163.38169 -482.67733 0.00000 -267.11316 0.00000 DYNA PRESS> 0.00000 -312.87448 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 -398.22349 230.16949 -628.39298 278.76427 DYNA PROP> 21.68534 -396.09346 237.60828 2.13003 380.88674 DYNA INTERN> 88.20407 108.71670 0.00000 42.32637 43.14017 DYNA EXTERN> -160.13478 -482.62595 0.00000 -268.01957 0.00000 DYNA PRESS> 0.00000 -253.92449 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 -398.32727 237.73840 -636.06567 287.93118 DYNA PROP> 20.91881 -396.02263 244.92760 2.30464 310.92754 DYNA INTERN> 81.75759 117.88108 0.00000 43.93263 34.33719 DYNA EXTERN> -164.35030 -481.47060 0.00000 -268.15326 0.00000 DYNA PRESS> 0.00000 -207.28503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.32727 237.73840 -636.06567 287.93118 DYNA PROP> 20.91881 -394.48177 244.92760 3.84550 310.92754 DYNA INTERN> 81.75759 117.88108 0.00000 43.93263 34.33719 DYNA EXTERN> -164.35030 -481.47060 0.00000 -268.15326 0.00000 DYNA PRESS> 0.00000 -207.28503 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 -398.39532 261.54686 -659.94217 316.76622 DYNA PROP> 21.47750 -395.79711 268.65445 2.59821 258.71249 DYNA INTERN> 84.57336 105.33436 0.00000 28.91921 33.38401 DYNA EXTERN> -173.77338 -467.77276 0.00000 -270.60697 0.00000 DYNA PRESS> 0.00000 -172.47499 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 -398.69721 248.05725 -646.75446 300.42861 DYNA PROP> 21.04482 -395.84330 255.06032 2.85390 448.69383 DYNA INTERN> 85.00501 99.73996 0.00000 29.77306 38.12623 DYNA EXTERN> -154.49895 -479.98621 0.00000 -264.91355 0.00000 DYNA PRESS> 0.00000 -299.12922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.69721 248.05725 -646.75446 300.42861 DYNA PROP> 21.04482 -398.14412 255.06032 0.55309 448.69383 DYNA INTERN> 85.00501 99.73996 0.00000 29.77306 38.12623 DYNA EXTERN> -154.49895 -479.98621 0.00000 -264.91355 0.00000 DYNA PRESS> 0.00000 -299.12922 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 -398.26860 243.26541 -641.53401 294.62509 DYNA PROP> 22.06148 -395.90604 250.81974 2.36256 198.57314 DYNA INTERN> 84.01193 114.75277 0.00000 39.88639 24.35304 DYNA EXTERN> -173.14340 -463.32686 0.00000 -268.06790 0.00000 DYNA PRESS> 0.00000 -132.38209 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 -398.70310 252.18264 -650.88573 305.42497 DYNA PROP> 20.41410 -395.83400 259.18289 2.86909 -101.55723 DYNA INTERN> 70.16765 115.91319 0.00000 27.63167 39.82297 DYNA EXTERN> -167.76623 -470.36042 0.00000 -266.29457 0.00000 DYNA PRESS> 0.00000 67.70482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.70310 252.18264 -650.88573 305.42497 DYNA PROP> 20.41410 -396.79296 259.18289 1.91014 -101.55723 DYNA INTERN> 70.16765 115.91319 0.00000 27.63167 39.82297 DYNA EXTERN> -167.76623 -470.36042 0.00000 -266.29457 0.00000 DYNA PRESS> 0.00000 67.70482 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 -397.99480 236.19341 -634.18820 286.06000 DYNA PROP> 22.39545 -395.99363 243.93859 2.00116 512.88405 DYNA INTERN> 101.04481 103.51928 0.00000 35.68658 33.71367 DYNA EXTERN> -167.77807 -470.88926 0.00000 -269.48521 0.00000 DYNA PRESS> 0.00000 -341.92270 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 -398.27783 249.54862 -647.82644 302.23484 DYNA PROP> 22.07608 -396.03826 256.79861 2.23957 263.73940 DYNA INTERN> 87.75242 105.72962 0.00000 34.96219 43.46355 DYNA EXTERN> -169.09037 -478.63445 0.00000 -272.00941 0.00000 DYNA PRESS> 0.00000 -175.82627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.27783 249.54862 -647.82644 302.23484 DYNA PROP> 22.07608 -396.36037 256.79861 1.91746 263.73940 DYNA INTERN> 87.75242 105.72962 0.00000 34.96219 43.46355 DYNA EXTERN> -169.09037 -478.63445 0.00000 -272.00941 0.00000 DYNA PRESS> 0.00000 -175.82627 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 -398.47942 241.08526 -639.56469 291.98465 DYNA PROP> 21.56116 -395.95818 248.13369 2.52124 560.18226 DYNA INTERN> 91.37899 105.59296 0.00000 38.15795 33.75744 DYNA EXTERN> -170.30266 -471.78224 0.00000 -266.36713 0.00000 DYNA PRESS> 0.00000 -373.45484 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 -398.00690 241.56010 -639.56700 292.55974 DYNA PROP> 22.55875 -396.11011 249.28236 1.89679 384.92605 DYNA INTERN> 82.88510 117.77339 0.00000 38.15690 37.07072 DYNA EXTERN> -159.62278 -489.39908 0.00000 -266.43125 0.00000 DYNA PRESS> 0.00000 -256.61737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.37724 246.31036 -644.68760 298.31290 AVER PROP> 21.53728 -395.95632 253.57511 2.42092 267.48252 AVER INTERN> 84.13508 108.34407 0.00000 36.03755 36.39586 AVER EXTERN> -165.16260 -476.37823 0.00000 -268.05933 0.00000 AVER PRESS> 0.00000 -178.32168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1908.00000 0.37423 8.58878 8.82546 10.40210 FLUC PROP> 0.58300 0.09268 8.35961 0.40122 271.75176 FLUC INTERN> 6.11655 6.61491 0.00000 4.29526 3.95517 FLUC EXTERN> 6.68773 7.44868 0.00000 2.12821 0.00000 FLUC PRESS> 0.00000 181.16784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.01175845E-05 -8.01175845E-05 E AT STEP 0 : -395.91622 -395.91622 CORR. COEFFICIENT : -0.24955876 -0.24955876 VELOCITIES HAVE BEEN SCALED - 0.99075 OLD TEMPERATURE - 292.5597 NEW TEMPERATURE - 287.1718 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.2219201 VELOCITY : -2.28469801E-14 1.21264299E-14 9.39559838E-03 ANGULAR MOMENTUM : -225.74768 70.708702 7.60612185E-11 KINETIC ENERGY : 0.15524288 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.69088 236.87611 -639.56700 286.88684 DYNA PROP> 22.55875 -400.11985 244.59554 2.57104 384.20223 DYNA INTERN> 82.88510 117.77339 0.00000 38.15690 37.07072 DYNA EXTERN> -159.62278 -489.39908 0.00000 -266.43125 0.00000 DYNA PRESS> 0.00000 -256.13482 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 -402.80696 252.62934 -655.43630 305.96598 DYNA PROP> 22.31286 -400.82945 260.26458 1.97752 -26.73270 DYNA INTERN> 86.84224 106.25555 0.00000 33.38864 37.69058 DYNA EXTERN> -166.11137 -491.09839 0.00000 -262.40356 0.00000 DYNA PRESS> 0.00000 17.82180 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 -403.12883 241.10960 -644.23844 292.01413 DYNA PROP> 20.96011 -400.64287 248.05587 2.48597 -177.64780 DYNA INTERN> 77.97157 110.18582 0.00000 37.28864 40.87940 DYNA EXTERN> -169.24395 -479.63085 0.00000 -261.68906 0.00000 DYNA PRESS> 0.00000 118.43187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.12883 241.10960 -644.23844 292.01413 DYNA PROP> 20.96011 -403.12640 248.05587 0.00243 -177.64780 DYNA INTERN> 77.97157 110.18582 0.00000 37.28864 40.87940 DYNA EXTERN> -169.24395 -479.63085 0.00000 -261.68906 0.00000 DYNA PRESS> 0.00000 118.43187 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 -403.16874 248.35208 -651.52082 300.78568 DYNA PROP> 20.85513 -400.60026 255.29009 2.56848 436.22817 DYNA INTERN> 82.56184 101.86521 0.00000 36.73531 44.12821 DYNA EXTERN> -175.91468 -477.86843 0.00000 -263.02828 0.00000 DYNA PRESS> 0.00000 -290.81878 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 -403.17084 243.46009 -646.63092 294.86086 DYNA PROP> 21.37720 -400.50894 250.37297 2.66190 338.11964 DYNA INTERN> 83.88146 114.41962 0.00000 32.28446 30.91219 DYNA EXTERN> -158.80872 -488.18022 0.00000 -261.13971 0.00000 DYNA PRESS> 0.00000 -225.41309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.17084 243.46009 -646.63092 294.86086 DYNA PROP> 21.37720 -402.26531 250.37297 0.90553 338.11964 DYNA INTERN> 83.88146 114.41962 0.00000 32.28446 30.91219 DYNA EXTERN> -158.80872 -488.18022 0.00000 -261.13971 0.00000 DYNA PRESS> 0.00000 -225.41309 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 -403.23209 248.92761 -652.15970 301.48273 DYNA PROP> 20.74350 -400.50625 255.90590 2.72584 468.26283 DYNA INTERN> 80.87990 109.32255 0.00000 33.51111 39.57267 DYNA EXTERN> -164.26640 -488.93409 0.00000 -262.24543 0.00000 DYNA PRESS> 0.00000 -312.17522 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 -403.60056 239.58044 -643.18099 290.16212 DYNA PROP> 21.51419 -400.76980 246.62188 2.83076 339.29417 DYNA INTERN> 83.85502 111.35026 0.00000 40.43271 40.95744 DYNA EXTERN> -170.22803 -482.46134 0.00000 -267.08705 0.00000 DYNA PRESS> 0.00000 -226.19611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60056 239.58044 -643.18099 290.16212 DYNA PROP> 21.51419 -403.25741 246.62188 0.34315 339.29417 DYNA INTERN> 83.85502 111.35026 0.00000 40.43271 40.95744 DYNA EXTERN> -170.22803 -482.46134 0.00000 -267.08705 0.00000 DYNA PRESS> 0.00000 -226.19611 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 -403.53412 246.05684 -649.59096 298.00586 DYNA PROP> 21.07285 -400.73729 252.75637 2.79683 86.77681 DYNA INTERN> 84.37120 105.82561 0.00000 39.75504 37.07972 DYNA EXTERN> -176.29815 -475.41083 0.00000 -264.91356 0.00000 DYNA PRESS> 0.00000 -57.85121 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 -402.53624 235.23956 -637.77580 284.90477 DYNA PROP> 22.69178 -400.73484 242.83889 1.80140 101.36108 DYNA INTERN> 87.71183 113.21707 0.00000 38.93421 35.07218 DYNA EXTERN> -169.51218 -480.65142 0.00000 -262.54749 0.00000 DYNA PRESS> 0.00000 -67.57405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.53624 235.23956 -637.77580 284.90477 DYNA PROP> 22.69178 -402.62282 242.83889 -0.08658 101.36108 DYNA INTERN> 87.71183 113.21707 0.00000 38.93421 35.07218 DYNA EXTERN> -169.51218 -480.65142 0.00000 -262.54749 0.00000 DYNA PRESS> 0.00000 -67.57405 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 -402.83965 239.36878 -642.20843 289.90577 DYNA PROP> 22.23457 -400.93615 246.94388 1.90350 329.57778 DYNA INTERN> 86.54658 113.01828 0.00000 30.46665 34.95081 DYNA EXTERN> -161.07118 -480.32673 0.00000 -265.79285 0.00000 DYNA PRESS> 0.00000 -219.71852 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 -403.00222 246.94602 -649.94824 299.08277 DYNA PROP> 21.88896 -400.90595 254.39401 2.09627 649.55638 DYNA INTERN> 83.73632 116.35094 0.00000 26.56854 36.15087 DYNA EXTERN> -170.26630 -473.10173 0.00000 -269.38688 0.00000 DYNA PRESS> 0.00000 -433.03759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.09300 247.98018 -651.07318 300.33527 AVER PROP> 21.60150 -400.69778 255.16582 2.39522 246.63882 AVER INTERN> 84.28643 107.59280 0.00000 36.40426 37.62698 AVER EXTERN> -170.03651 -482.80487 0.00000 -264.14227 0.00000 AVER PRESS> 0.00000 -164.42588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1910.00000 0.38756 8.47500 8.71054 10.26429 FLUC PROP> 0.61963 0.12331 8.23343 0.40044 271.31760 FLUC INTERN> 6.15821 6.61413 0.00000 4.06845 4.26207 FLUC EXTERN> 6.57348 6.81092 0.00000 2.73064 0.00000 FLUC PRESS> 0.00000 180.87840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.25301819E-05 -9.25301819E-05 E AT STEP 0 : -400.65146 -400.65146 CORR. COEFFICIENT : -0.21661448 -0.21661448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00222 246.94602 -649.94824 299.08277 DYNA PROP> 21.88896 -401.27049 254.39401 1.73173 649.55638 DYNA INTERN> 83.73632 116.35094 0.00000 26.56854 36.15087 DYNA EXTERN> -170.26630 -473.10173 0.00000 -269.38688 0.00000 DYNA PRESS> 0.00000 -433.03759 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 -402.88661 237.48941 -640.37602 287.62962 DYNA PROP> 22.61830 -400.93716 245.34819 1.94945 -25.12091 DYNA INTERN> 80.55440 119.01577 0.00000 31.11288 38.99035 DYNA EXTERN> -160.96375 -482.27889 0.00000 -266.80679 0.00000 DYNA PRESS> 0.00000 16.74727 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 -402.81346 235.20320 -638.01666 284.86074 DYNA PROP> 22.57019 -400.75764 242.97604 2.05581 361.03374 DYNA INTERN> 94.15350 115.87781 0.00000 30.38154 33.54978 DYNA EXTERN> -160.09072 -482.43269 0.00000 -269.45588 0.00000 DYNA PRESS> 0.00000 -240.68916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.81346 235.20320 -638.01666 284.86074 DYNA PROP> 22.57019 -399.73083 242.97604 3.08263 361.03374 DYNA INTERN> 94.15350 115.87781 0.00000 30.38154 33.54978 DYNA EXTERN> -160.09072 -482.43269 0.00000 -269.45588 0.00000 DYNA PRESS> 0.00000 -240.68916 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 -402.72689 243.36949 -646.09638 294.75114 DYNA PROP> 23.75204 -400.88386 251.54358 1.84303 345.65015 DYNA INTERN> 104.46057 97.47862 0.00000 29.49430 32.37431 DYNA EXTERN> -157.99120 -485.05096 0.00000 -266.86202 0.00000 DYNA PRESS> 0.00000 -230.43343 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 -403.49662 242.18285 -645.67947 293.31396 DYNA PROP> 21.55904 -400.69990 249.44628 2.79673 241.48626 DYNA INTERN> 79.39742 106.25275 0.00000 35.02276 35.05216 DYNA EXTERN> -169.07568 -464.11692 0.00000 -268.21196 0.00000 DYNA PRESS> 0.00000 -160.99084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.49662 242.18285 -645.67947 293.31396 DYNA PROP> 21.55904 -402.79285 249.44628 0.70377 241.48626 DYNA INTERN> 79.39742 106.25275 0.00000 35.02276 35.05216 DYNA EXTERN> -169.07568 -464.11692 0.00000 -268.21196 0.00000 DYNA PRESS> 0.00000 -160.99084 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 -402.46417 230.86696 -633.33113 279.60900 DYNA PROP> 22.87630 -400.63129 238.89496 1.83288 -0.40757 DYNA INTERN> 81.59064 114.79400 0.00000 37.64972 38.37768 DYNA EXTERN> -166.89570 -473.30301 0.00000 -265.54445 0.00000 DYNA PRESS> 0.00000 0.27171 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 -403.44151 239.93854 -643.38005 290.59582 DYNA PROP> 22.13566 -400.88281 247.61574 2.55870 323.63528 DYNA INTERN> 93.16723 110.23820 0.00000 27.97345 36.13922 DYNA EXTERN> -164.52433 -476.46347 0.00000 -269.91035 0.00000 DYNA PRESS> 0.00000 -215.75685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44151 239.93854 -643.38005 290.59582 DYNA PROP> 22.13566 -402.24254 247.61574 1.19898 323.63528 DYNA INTERN> 93.16723 110.23820 0.00000 27.97345 36.13922 DYNA EXTERN> -164.52433 -476.46347 0.00000 -269.91035 0.00000 DYNA PRESS> 0.00000 -215.75685 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 -403.64325 248.05250 -651.69575 300.42286 DYNA PROP> 22.17050 -400.88364 255.63786 2.75961 801.17305 DYNA INTERN> 90.92270 105.29028 0.00000 33.10992 32.89597 DYNA EXTERN> -169.98313 -473.63366 0.00000 -270.29783 0.00000 DYNA PRESS> 0.00000 -534.11537 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 -403.77999 262.51549 -666.29548 317.93936 DYNA PROP> 22.04470 -400.79146 269.81176 2.98853 311.57145 DYNA INTERN> 81.29798 106.54787 0.00000 29.38278 29.90547 DYNA EXTERN> -168.68814 -475.56135 0.00000 -269.18008 0.00000 DYNA PRESS> 0.00000 -207.71430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77999 262.51549 -666.29548 317.93936 DYNA PROP> 22.04470 -401.07252 269.81176 2.70747 311.57145 DYNA INTERN> 81.29798 106.54787 0.00000 29.38278 29.90547 DYNA EXTERN> -168.68814 -475.56135 0.00000 -269.18008 0.00000 DYNA PRESS> 0.00000 -207.71430 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 -402.46114 231.28802 -633.74915 280.11895 DYNA PROP> 23.72614 -400.77892 239.93437 1.68222 575.20170 DYNA INTERN> 107.81050 103.14551 0.00000 39.65868 38.12126 DYNA EXTERN> -166.60039 -488.88379 0.00000 -267.00091 0.00000 DYNA PRESS> 0.00000 -383.46780 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 -403.09876 234.64477 -637.74353 284.18440 DYNA PROP> 22.87208 -400.57283 242.33738 2.52593 320.57358 DYNA INTERN> 100.16418 112.88432 0.00000 28.35461 31.89585 DYNA EXTERN> -161.98933 -481.90683 0.00000 -267.14633 0.00000 DYNA PRESS> 0.00000 -213.71572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.31344 243.95617 -647.26961 295.46169 AVER PROP> 22.16255 -400.78654 251.53566 2.52690 245.60394 AVER INTERN> 86.68971 108.63795 0.00000 32.58986 35.06281 AVER EXTERN> -163.07555 -478.79196 0.00000 -268.38245 0.00000 AVER PRESS> 0.00000 -163.73596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1912.00000 0.36261 8.00417 8.24432 9.69406 FLUC PROP> 0.59070 0.10457 7.77131 0.38119 252.73871 FLUC INTERN> 6.29622 7.04355 0.00000 4.07927 3.87448 FLUC EXTERN> 5.86807 6.92585 0.00000 1.46260 0.00000 FLUC PRESS> 0.00000 168.49247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.10344321E-04 1.10344321E-04 E AT STEP 0 : -400.84177 -400.84177 CORR. COEFFICIENT : 0.30461187 0.30461187 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.09876 234.64477 -637.74353 284.18440 DYNA PROP> 22.87208 -399.91277 242.33738 3.18599 320.57358 DYNA INTERN> 100.16418 112.88432 0.00000 28.35461 31.89585 DYNA EXTERN> -161.98933 -481.90683 0.00000 -267.14633 0.00000 DYNA PRESS> 0.00000 -213.71572 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 -401.82840 229.69068 -631.51908 278.18437 DYNA PROP> 24.11134 -400.74000 238.71077 1.08840 -186.63478 DYNA INTERN> 96.43742 112.73108 0.00000 25.56599 39.24288 DYNA EXTERN> -171.11228 -467.08751 0.00000 -267.29666 0.00000 DYNA PRESS> 0.00000 124.42319 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 -403.13662 242.78610 -645.92272 294.04458 DYNA PROP> 22.06569 -400.57414 250.32303 2.56248 194.91871 DYNA INTERN> 78.98135 114.05374 0.00000 34.69090 35.47073 DYNA EXTERN> -175.18540 -471.37651 0.00000 -262.55753 0.00000 DYNA PRESS> 0.00000 -129.94580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.13662 242.78610 -645.92272 294.04458 DYNA PROP> 22.06569 -400.17154 250.32303 2.96508 194.91871 DYNA INTERN> 78.98135 114.05374 0.00000 34.69090 35.47073 DYNA EXTERN> -175.18540 -471.37651 0.00000 -262.55753 0.00000 DYNA PRESS> 0.00000 -129.94580 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 -403.76651 258.16225 -661.92877 312.66704 DYNA PROP> 21.52061 -400.63717 265.30422 3.12935 -267.57822 DYNA INTERN> 79.28482 100.10152 0.00000 32.80516 33.72722 DYNA EXTERN> -165.96407 -476.62276 0.00000 -265.26066 0.00000 DYNA PRESS> 0.00000 178.38548 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 -402.23598 221.96989 -624.20587 268.83352 DYNA PROP> 23.47956 -400.67227 230.66556 1.56372 365.29404 DYNA INTERN> 98.95371 120.67558 0.00000 31.32487 34.57492 DYNA EXTERN> -170.44089 -473.11790 0.00000 -266.17616 0.00000 DYNA PRESS> 0.00000 -243.52936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.23598 221.96989 -624.20587 268.83352 DYNA PROP> 23.47956 -400.22694 230.66556 2.00904 365.29404 DYNA INTERN> 98.95371 120.67558 0.00000 31.32487 34.57492 DYNA EXTERN> -170.44089 -473.11790 0.00000 -266.17616 0.00000 DYNA PRESS> 0.00000 -243.52936 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 -403.47335 246.88689 -650.36024 299.01116 DYNA PROP> 21.81238 -400.53503 254.11706 2.93832 610.94387 DYNA INTERN> 93.24710 101.70455 0.00000 30.78050 41.59165 DYNA EXTERN> -179.52516 -472.21005 0.00000 -265.94884 0.00000 DYNA PRESS> 0.00000 -407.29592 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 -402.77258 231.77841 -634.55099 280.71288 DYNA PROP> 23.09097 -400.59666 239.81812 2.17592 192.49666 DYNA INTERN> 98.83186 106.34094 0.00000 40.97377 32.98772 DYNA EXTERN> -170.46076 -481.17146 0.00000 -262.05305 0.00000 DYNA PRESS> 0.00000 -128.33111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.77258 231.77841 -634.55099 280.71288 DYNA PROP> 23.09097 -400.64508 239.81812 2.12750 192.49666 DYNA INTERN> 98.83186 106.34094 0.00000 40.97377 32.98772 DYNA EXTERN> -170.46076 -481.17146 0.00000 -262.05305 0.00000 DYNA PRESS> 0.00000 -128.33111 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 -403.40487 254.49229 -657.89717 308.22226 DYNA PROP> 21.56751 -400.41014 261.68671 2.99473 -161.47621 DYNA INTERN> 78.11620 108.70770 0.00000 36.63504 37.07837 DYNA EXTERN> -174.34060 -486.58345 0.00000 -257.51043 0.00000 DYNA PRESS> 0.00000 107.65081 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 -403.07264 248.09535 -651.16799 300.47475 DYNA PROP> 22.50360 -400.55904 255.79847 2.51360 336.78176 DYNA INTERN> 94.17036 102.19261 0.00000 37.97723 32.77703 DYNA EXTERN> -171.15351 -485.53313 0.00000 -261.59857 0.00000 DYNA PRESS> 0.00000 -224.52118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.07264 248.09535 -651.16799 300.47475 DYNA PROP> 22.50360 -399.99539 255.79847 3.07726 336.78176 DYNA INTERN> 94.17036 102.19261 0.00000 37.97723 32.77703 DYNA EXTERN> -171.15351 -485.53313 0.00000 -261.59857 0.00000 DYNA PRESS> 0.00000 -224.52118 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 -403.11906 255.06370 -658.18276 308.91430 DYNA PROP> 21.23902 -400.47276 262.39412 2.64630 -170.60360 DYNA INTERN> 82.40466 109.55673 0.00000 33.67523 31.31983 DYNA EXTERN> -166.65287 -487.41031 0.00000 -261.07602 0.00000 DYNA PRESS> 0.00000 113.73574 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 -402.81918 238.23239 -641.05157 288.52946 DYNA PROP> 22.06874 -400.61517 245.98654 2.20401 506.04590 DYNA INTERN> 90.94122 108.63023 0.00000 29.17790 29.68467 DYNA EXTERN> -157.29629 -473.48136 0.00000 -268.70793 0.00000 DYNA PRESS> 0.00000 -337.36393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.12941 245.97703 -649.10644 297.90920 AVER PROP> 22.20319 -400.58573 253.60796 2.54368 240.36302 AVER INTERN> 86.51123 107.42368 0.00000 35.15628 36.15725 AVER EXTERN> -171.15640 -479.56774 0.00000 -263.63074 0.00000 AVER PRESS> 0.00000 -160.24202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1914.00000 0.44366 8.62534 8.93563 10.44638 FLUC PROP> 0.69093 0.08522 8.31852 0.47672 251.27480 FLUC INTERN> 6.80636 7.01050 0.00000 6.17003 4.25351 FLUC EXTERN> 7.03148 7.39154 0.00000 2.98641 0.00000 FLUC PRESS> 0.00000 167.51653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.22991330E-04 1.22991330E-04 E AT STEP 0 : -400.64729 -400.64729 CORR. COEFFICIENT : 0.41662103 0.41662103 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.81918 238.23239 -641.05157 288.52946 DYNA PROP> 22.06874 -399.15582 245.98654 3.66335 506.04590 DYNA INTERN> 90.94122 108.63023 0.00000 29.17790 29.68467 DYNA EXTERN> -157.29629 -473.48136 0.00000 -268.70793 0.00000 DYNA PRESS> 0.00000 -337.36393 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 -403.92646 261.94452 -665.87098 317.24784 DYNA PROP> 20.43551 -400.61612 268.68714 3.31034 232.38267 DYNA INTERN> 78.08362 96.62838 0.00000 34.61787 38.63600 DYNA EXTERN> -165.46414 -481.25895 0.00000 -267.11378 0.00000 DYNA PRESS> 0.00000 -154.92178 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 -403.49538 246.30249 -649.79787 298.30337 DYNA PROP> 21.52130 -400.57927 253.49015 2.91611 373.33714 DYNA INTERN> 89.94447 102.57108 0.00000 37.56654 32.89254 DYNA EXTERN> -167.26870 -480.57612 0.00000 -264.92767 0.00000 DYNA PRESS> 0.00000 -248.89143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.49538 246.30249 -649.79787 298.30337 DYNA PROP> 21.52130 -399.98875 253.49015 3.50663 373.33714 DYNA INTERN> 89.94447 102.57108 0.00000 37.56654 32.89254 DYNA EXTERN> -167.26870 -480.57612 0.00000 -264.92767 0.00000 DYNA PRESS> 0.00000 -248.89143 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 -403.33872 240.59231 -643.93103 291.38762 DYNA PROP> 22.14590 -400.73165 248.13341 2.60707 232.51498 DYNA INTERN> 84.13771 106.04508 0.00000 28.46610 40.73626 DYNA EXTERN> -166.05175 -473.41658 0.00000 -263.84785 0.00000 DYNA PRESS> 0.00000 -155.00999 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 -404.11973 260.63177 -664.75149 315.65793 DYNA PROP> 20.76802 -400.83974 267.30304 3.27998 142.61500 DYNA INTERN> 77.47799 103.18493 0.00000 33.67874 38.44826 DYNA EXTERN> -174.98453 -474.11856 0.00000 -268.43833 0.00000 DYNA PRESS> 0.00000 -95.07666 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.11973 260.63177 -664.75149 315.65793 DYNA PROP> 20.76802 -406.21437 267.30304 -2.09464 142.61500 DYNA INTERN> 77.47799 103.18493 0.00000 33.67874 38.44826 DYNA EXTERN> -174.98453 -474.11856 0.00000 -268.43833 0.00000 DYNA PRESS> 0.00000 -95.07666 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 -402.37118 226.98890 -629.36008 274.91217 DYNA PROP> 22.88441 -400.73350 235.18322 1.63769 253.16901 DYNA INTERN> 87.26066 107.69110 0.00000 34.70068 41.13323 DYNA EXTERN> -167.22758 -463.22492 0.00000 -269.69325 0.00000 DYNA PRESS> 0.00000 -168.77934 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 -403.80057 250.62166 -654.42223 303.53443 DYNA PROP> 20.84500 -400.71935 257.52317 3.08121 27.54837 DYNA INTERN> 79.64126 109.11745 0.00000 34.82978 32.56148 DYNA EXTERN> -171.45097 -468.32431 0.00000 -270.79692 0.00000 DYNA PRESS> 0.00000 -18.36558 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> 957600 1915.20000 -403.80057 250.62166 -654.42223 303.53443 DYNA PROP> 20.84500 -402.91950 257.52317 0.88106 27.54837 DYNA INTERN> 79.64126 109.11745 0.00000 34.82978 32.56148 DYNA EXTERN> -171.45097 -468.32431 0.00000 -270.79692 0.00000 DYNA PRESS> 0.00000 -18.36558 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 -402.63227 241.60324 -644.23551 292.61199 DYNA PROP> 22.70783 -400.67904 249.83939 1.95323 252.94452 DYNA INTERN> 86.63761 120.71711 0.00000 28.44284 29.52427 DYNA EXTERN> -163.15828 -477.91634 0.00000 -268.48271 0.00000 DYNA PRESS> 0.00000 -168.62968 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 -403.08083 251.02790 -654.10873 304.02644 DYNA PROP> 22.55085 -400.49741 258.82760 2.58341 -244.04902 DYNA INTERN> 86.66468 97.56032 0.00000 34.13948 41.47706 DYNA EXTERN> -163.93451 -483.11156 0.00000 -266.90420 0.00000 DYNA PRESS> 0.00000 162.69934 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> 957800 1915.60000 -403.08083 251.02790 -654.10873 304.02644 DYNA PROP> 22.55085 -395.44474 258.82760 7.63609 -244.04902 DYNA INTERN> 86.66468 97.56032 0.00000 34.13948 41.47706 DYNA EXTERN> -163.93451 -483.11156 0.00000 -266.90420 0.00000 DYNA PRESS> 0.00000 162.69934 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 -403.50867 248.48157 -651.99024 300.94252 DYNA PROP> 21.14093 -400.46223 255.84222 3.04644 520.46563 DYNA INTERN> 80.24909 102.07685 0.00000 37.97457 40.50612 DYNA EXTERN> -166.70916 -480.70451 0.00000 -265.38320 0.00000 DYNA PRESS> 0.00000 -346.97709 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 -403.31244 253.53414 -656.84658 307.06181 DYNA PROP> 21.89440 -400.43700 260.92097 2.87544 345.61065 DYNA INTERN> 92.86047 95.25432 0.00000 34.96801 34.58559 DYNA EXTERN> -166.36254 -481.98966 0.00000 -266.16276 0.00000 DYNA PRESS> 0.00000 -230.40710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.13643 242.72883 -645.86526 293.97522 AVER PROP> 21.99303 -400.62072 250.27750 2.51571 264.84596 AVER INTERN> 84.82749 107.44795 0.00000 33.58203 35.50410 AVER EXTERN> -165.66543 -474.22740 0.00000 -267.33401 0.00000 AVER PRESS> 0.00000 -176.56397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1916.00000 0.51296 8.73673 9.09468 10.58129 FLUC PROP> 0.81992 0.12879 8.41959 0.55446 247.28806 FLUC INTERN> 6.87116 6.59270 0.00000 4.11209 4.07685 FLUC EXTERN> 6.04761 8.08077 0.00000 2.36135 0.00000 FLUC PRESS> 0.00000 164.85870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.94365465E-04 1.94365465E-04 E AT STEP 0 : -400.71800 -400.71800 CORR. COEFFICIENT : 0.43564163 0.43564163 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.31244 253.53414 -656.84658 307.06181 DYNA PROP> 21.89440 -402.15582 260.92097 1.15662 345.61065 DYNA INTERN> 92.86047 95.25432 0.00000 34.96801 34.58559 DYNA EXTERN> -166.36254 -481.98966 0.00000 -266.16276 0.00000 DYNA PRESS> 0.00000 -230.40710 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 -402.23257 225.56668 -627.79925 273.18969 DYNA PROP> 22.47614 -400.29339 233.70302 1.93918 -298.38891 DYNA INTERN> 88.50206 110.58380 0.00000 39.61368 35.99520 DYNA EXTERN> -161.01173 -476.46638 0.00000 -265.01589 0.00000 DYNA PRESS> 0.00000 198.92594 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 -402.79960 241.65088 -644.45048 292.66968 DYNA PROP> 21.37670 -400.21524 248.84889 2.58436 474.69319 DYNA INTERN> 81.66658 113.86221 0.00000 29.82678 32.69442 DYNA EXTERN> -170.68180 -464.77973 0.00000 -267.03892 0.00000 DYNA PRESS> 0.00000 -316.46213 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.79960 241.65088 -644.45048 292.66968 DYNA PROP> 21.37670 -399.27041 248.84889 3.52919 474.69319 DYNA INTERN> 81.66658 113.86221 0.00000 29.82678 32.69442 DYNA EXTERN> -170.68180 -464.77973 0.00000 -267.03892 0.00000 DYNA PRESS> 0.00000 -316.46213 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 -402.36498 242.15653 -644.52151 293.28209 DYNA PROP> 21.73261 -400.15623 249.52590 2.20875 104.60962 DYNA INTERN> 88.28915 107.73059 0.00000 29.69745 38.95377 DYNA EXTERN> -173.69796 -467.50335 0.00000 -267.99115 0.00000 DYNA PRESS> 0.00000 -69.73975 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 -402.21503 228.19676 -630.41179 276.37505 DYNA PROP> 21.14436 -399.99624 235.43067 2.21878 640.16191 DYNA INTERN> 87.11011 119.03841 0.00000 34.25392 38.08394 DYNA EXTERN> -175.58585 -466.61697 0.00000 -266.69536 0.00000 DYNA PRESS> 0.00000 -426.77461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.21503 228.19676 -630.41179 276.37505 DYNA PROP> 21.14436 -398.55078 235.43067 3.66425 640.16191 DYNA INTERN> 87.11011 119.03841 0.00000 34.25392 38.08394 DYNA EXTERN> -175.58585 -466.61697 0.00000 -266.69536 0.00000 DYNA PRESS> 0.00000 -426.77461 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 -402.35354 242.17459 -644.52812 293.30396 DYNA PROP> 20.88040 -400.12126 249.39047 2.23228 30.98561 DYNA INTERN> 85.06042 104.53676 0.00000 34.85389 42.33175 DYNA EXTERN> -164.70462 -483.77970 0.00000 -262.82663 0.00000 DYNA PRESS> 0.00000 -20.65708 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 -401.83091 227.09104 -628.92195 275.03588 DYNA PROP> 22.38971 -400.26790 234.77040 1.56301 317.92688 DYNA INTERN> 85.68246 128.35510 0.00000 31.27016 32.08651 DYNA EXTERN> -168.95952 -471.33926 0.00000 -266.01740 0.00000 DYNA PRESS> 0.00000 -211.95125 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.83091 227.09104 -628.92195 275.03588 DYNA PROP> 22.38971 -399.36814 234.77040 2.46277 317.92688 DYNA INTERN> 85.68246 128.35510 0.00000 31.27016 32.08651 DYNA EXTERN> -168.95952 -471.33926 0.00000 -266.01740 0.00000 DYNA PRESS> 0.00000 -211.95125 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 -402.33577 248.30081 -650.63658 300.72358 DYNA PROP> 21.34797 -399.98471 255.43582 2.35106 535.62103 DYNA INTERN> 89.22273 103.36497 0.00000 30.64525 37.70021 DYNA EXTERN> -171.76215 -474.02540 0.00000 -265.78219 0.00000 DYNA PRESS> 0.00000 -357.08068 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 -402.87366 243.21321 -646.08687 294.56186 DYNA PROP> 21.29894 -400.11841 249.92926 2.75525 583.15672 DYNA INTERN> 84.97494 110.90865 0.00000 34.14092 36.59000 DYNA EXTERN> -173.12757 -476.21358 0.00000 -263.36023 0.00000 DYNA PRESS> 0.00000 -388.77114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.87366 243.21321 -646.08687 294.56186 DYNA PROP> 21.29894 -399.73655 249.92926 3.13711 583.15672 DYNA INTERN> 84.97494 110.90865 0.00000 34.14092 36.59000 DYNA EXTERN> -173.12757 -476.21358 0.00000 -263.36023 0.00000 DYNA PRESS> 0.00000 -388.77114 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 -402.60256 242.28081 -644.88337 293.43261 DYNA PROP> 21.56641 -400.23418 249.30964 2.36838 -16.52461 DYNA INTERN> 92.96854 99.74746 0.00000 38.69829 27.87527 DYNA EXTERN> -165.47987 -476.20081 0.00000 -262.49225 0.00000 DYNA PRESS> 0.00000 11.01641 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 -402.65368 254.16192 -656.81559 307.82213 DYNA PROP> 21.19083 -399.97042 260.86027 2.68326 -60.04257 DYNA INTERN> 75.70638 109.18872 0.00000 42.76676 37.25579 DYNA EXTERN> -180.95639 -482.38908 0.00000 -258.38777 0.00000 DYNA PRESS> 0.00000 40.02838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.57259 244.46467 -647.03726 296.07753 AVER PROP> 21.37671 -400.17553 251.65600 2.39706 262.73355 AVER INTERN> 84.18781 108.58075 0.00000 33.90522 35.29986 AVER EXTERN> -169.99980 -473.69276 0.00000 -265.31834 0.00000 AVER PRESS> 0.00000 -175.15570 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1918.00000 0.39882 8.53893 8.76680 10.34173 FLUC PROP> 0.64839 0.11330 8.28839 0.40030 305.47150 FLUC INTERN> 6.36587 7.59531 0.00000 4.58269 4.10679 FLUC EXTERN> 5.88682 6.71834 0.00000 2.55809 0.00000 FLUC PRESS> 0.00000 203.64767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13055358E-04 2.13055358E-04 E AT STEP 0 : -400.28216 -400.28216 CORR. COEFFICIENT : 0.54285399 0.54285399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.65368 254.16192 -656.81559 307.82213 DYNA PROP> 21.19083 -401.90575 260.86027 0.74793 -60.04257 DYNA INTERN> 75.70638 109.18872 0.00000 42.76676 37.25579 DYNA EXTERN> -180.95639 -482.38908 0.00000 -258.38777 0.00000 DYNA PRESS> 0.00000 40.02838 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 -401.38002 239.09881 -640.47883 289.57881 DYNA PROP> 22.32166 -399.74485 246.62926 1.63517 -97.24919 DYNA INTERN> 87.71142 105.81153 0.00000 43.46469 34.28456 DYNA EXTERN> -177.44191 -482.06814 0.00000 -252.24100 0.00000 DYNA PRESS> 0.00000 64.83279 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 -402.90672 262.79179 -665.69850 318.27399 DYNA PROP> 20.56104 -399.93428 269.31608 2.97244 298.73400 DYNA INTERN> 79.63746 96.04823 0.00000 43.11868 33.92378 DYNA EXTERN> -173.49505 -485.30835 0.00000 -259.62325 0.00000 DYNA PRESS> 0.00000 -199.15600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.90672 262.79179 -665.69850 318.27399 DYNA PROP> 20.56104 -400.17428 269.31608 2.73243 298.73400 DYNA INTERN> 79.63746 96.04823 0.00000 43.11868 33.92378 DYNA EXTERN> -173.49505 -485.30835 0.00000 -259.62325 0.00000 DYNA PRESS> 0.00000 -199.15600 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 -402.61232 245.32468 -647.93700 297.11912 DYNA PROP> 21.36533 -400.02449 252.30722 2.58783 -263.98944 DYNA INTERN> 82.63207 105.85592 0.00000 38.93517 40.31535 DYNA EXTERN> -167.47721 -485.90715 0.00000 -262.29117 0.00000 DYNA PRESS> 0.00000 175.99296 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 -401.91380 232.46014 -634.37395 281.53855 DYNA PROP> 22.12801 -400.15390 240.15931 1.75991 236.32494 DYNA INTERN> 84.22848 117.58519 0.00000 38.16506 35.05581 DYNA EXTERN> -164.66803 -482.64830 0.00000 -262.09215 0.00000 DYNA PRESS> 0.00000 -157.54996 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.91380 232.46014 -634.37395 281.53855 DYNA PROP> 22.12801 -398.51825 240.15931 3.39555 236.32494 DYNA INTERN> 84.22848 117.58519 0.00000 38.16506 35.05581 DYNA EXTERN> -164.66803 -482.64830 0.00000 -262.09215 0.00000 DYNA PRESS> 0.00000 -157.54996 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 -402.98523 260.96634 -663.95157 316.06314 DYNA PROP> 21.10084 -400.25084 267.92557 2.73438 -40.07507 DYNA INTERN> 76.45273 106.80645 0.00000 40.65739 31.85009 DYNA EXTERN> -171.21656 -483.82852 0.00000 -264.67314 0.00000 DYNA PRESS> 0.00000 26.71671 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 -402.43877 250.75748 -653.19625 303.69892 DYNA PROP> 22.33165 -400.21310 258.05663 2.22567 279.10495 DYNA INTERN> 87.28245 97.50131 0.00000 41.94882 38.97916 DYNA EXTERN> -179.89459 -472.93614 0.00000 -266.07725 0.00000 DYNA PRESS> 0.00000 -186.06997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99020 OLD TEMPERATURE - 303.6989 NEW TEMPERATURE - 297.7733 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.7826839 VELOCITY : -4.89276917E-15 -2.88090107E-14 1.59757238E-02 ANGULAR MOMENTUM : -20.631902 -416.51644 -2.91462622E-10 KINETIC ENERGY : 0.44883209 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94292 245.25333 -653.19625 297.03270 DYNA PROP> 22.33165 -405.51062 252.55072 2.43231 278.42689 DYNA INTERN> 87.28245 97.50131 0.00000 41.94882 38.97916 DYNA EXTERN> -179.89459 -472.93614 0.00000 -266.07725 0.00000 DYNA PRESS> 0.00000 -185.61793 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 -407.73794 237.62879 -645.36673 287.79842 DYNA PROP> 21.93652 -405.46821 244.76207 2.26973 412.10030 DYNA INTERN> 93.18104 105.57561 0.00000 31.10664 30.30997 DYNA EXTERN> -163.95652 -478.24452 0.00000 -263.33894 0.00000 DYNA PRESS> 0.00000 -274.73353 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 -407.94290 229.16006 -637.10296 277.54173 DYNA PROP> 21.51590 -405.64281 236.14252 2.30009 210.99334 DYNA INTERN> 95.85327 94.44744 0.00000 38.92302 34.42909 DYNA EXTERN> -162.81793 -474.86841 0.00000 -263.06944 0.00000 DYNA PRESS> 0.00000 -140.66223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94290 229.16006 -637.10296 277.54173 DYNA PROP> 21.51590 -409.39681 236.14252 -1.45391 210.99334 DYNA INTERN> 95.85327 94.44744 0.00000 38.92302 34.42909 DYNA EXTERN> -162.81793 -474.86841 0.00000 -263.06944 0.00000 DYNA PRESS> 0.00000 -140.66223 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 -408.20629 243.52960 -651.73589 294.94505 DYNA PROP> 21.81786 -405.74953 250.51622 2.45676 269.01067 DYNA INTERN> 90.67512 104.53616 0.00000 34.81006 28.20616 DYNA EXTERN> -178.86922 -466.12992 0.00000 -264.96425 0.00000 DYNA PRESS> 0.00000 -179.34045 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 -407.21139 237.36094 -644.57233 287.47403 DYNA PROP> 23.12269 -405.91330 245.49913 1.29809 128.55307 DYNA INTERN> 92.48365 106.41736 0.00000 37.24971 39.97182 DYNA EXTERN> -171.22888 -485.60320 0.00000 -263.86279 0.00000 DYNA PRESS> 0.00000 -85.70205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.63251 245.76339 -650.39591 297.65046 AVER PROP> 21.47983 -402.26230 252.87570 2.37021 252.88904 AVER INTERN> 83.71117 105.33383 0.00000 37.29005 36.16363 AVER EXTERN> -172.98345 -478.23384 0.00000 -261.67729 0.00000 AVER PRESS> 0.00000 -168.59269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1920.00000 2.79944 9.16938 8.89673 11.10527 FLUC PROP> 0.75215 2.77185 8.92239 0.49836 261.33345 FLUC INTERN> 6.55899 6.99829 0.00000 4.27081 4.05267 FLUC EXTERN> 6.09833 6.99274 0.00000 4.14397 0.00000 FLUC PRESS> 0.00000 174.22230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.36588665E-03 -8.36588665E-03 E AT STEP 0 : -398.07517 -398.07517 CORR. COEFFICIENT : -0.87126670 -0.87126670 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21139 237.36094 -644.57233 287.47403 DYNA PROP> 23.12269 -405.26680 245.49913 1.94459 128.55307 DYNA INTERN> 92.48365 106.41736 0.00000 37.24971 39.97182 DYNA EXTERN> -171.22888 -485.60320 0.00000 -263.86279 0.00000 DYNA PRESS> 0.00000 -85.70205 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 -408.18521 253.31470 -661.49990 306.79604 DYNA PROP> 21.22619 -405.68241 260.30717 2.50280 537.02756 DYNA INTERN> 87.09245 98.03894 0.00000 35.24179 41.40165 DYNA EXTERN> -178.47849 -478.19705 0.00000 -266.59920 0.00000 DYNA PRESS> 0.00000 -358.01837 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 -408.06892 249.61056 -657.67949 302.30986 DYNA PROP> 21.68750 -405.70125 256.90836 2.36767 358.93086 DYNA INTERN> 79.03424 112.47447 0.00000 43.34777 29.49966 DYNA EXTERN> -175.98608 -481.12824 0.00000 -264.92131 0.00000 DYNA PRESS> 0.00000 -239.28724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.06892 249.61056 -657.67949 302.30986 DYNA PROP> 21.68750 -405.43456 256.90836 2.63436 358.93086 DYNA INTERN> 79.03424 112.47447 0.00000 43.34777 29.49966 DYNA EXTERN> -175.98608 -481.12824 0.00000 -264.92131 0.00000 DYNA PRESS> 0.00000 -239.28724 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 -408.72796 259.88540 -668.61335 314.75398 DYNA PROP> 20.37847 -405.85276 266.51601 2.87519 256.95511 DYNA INTERN> 73.17380 102.48974 0.00000 39.91450 37.61097 DYNA EXTERN> -182.46648 -474.95803 0.00000 -264.37786 0.00000 DYNA PRESS> 0.00000 -171.30341 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 -408.37515 253.36087 -661.73602 306.85196 DYNA PROP> 21.89983 -406.08982 260.57768 2.28533 489.14962 DYNA INTERN> 87.92024 101.13797 0.00000 31.00539 33.31595 DYNA EXTERN> -175.07373 -472.49012 0.00000 -267.55170 0.00000 DYNA PRESS> 0.00000 -326.09974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.37515 253.36087 -661.73602 306.85196 DYNA PROP> 21.89983 -405.28973 260.57768 3.08542 489.14962 DYNA INTERN> 87.92024 101.13797 0.00000 31.00539 33.31595 DYNA EXTERN> -175.07373 -472.49012 0.00000 -267.55170 0.00000 DYNA PRESS> 0.00000 -326.09974 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 -407.91560 230.26723 -638.18283 278.88265 DYNA PROP> 21.63533 -405.93565 237.73399 1.97995 -54.74092 DYNA INTERN> 82.20950 114.37859 0.00000 34.70507 35.99278 DYNA EXTERN> -176.00640 -464.44244 0.00000 -265.01993 0.00000 DYNA PRESS> 0.00000 36.49394 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 -408.17312 240.05048 -648.22361 290.73140 DYNA PROP> 21.40086 -405.92002 247.39509 2.25310 517.63470 DYNA INTERN> 89.69961 104.34238 0.00000 47.09558 37.27077 DYNA EXTERN> -171.96020 -492.90453 0.00000 -261.76722 0.00000 DYNA PRESS> 0.00000 -345.08980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.17312 240.05048 -648.22361 290.73140 DYNA PROP> 21.40086 -406.26435 247.39509 1.90877 517.63470 DYNA INTERN> 89.69961 104.34238 0.00000 47.09558 37.27077 DYNA EXTERN> -171.96020 -492.90453 0.00000 -261.76722 0.00000 DYNA PRESS> 0.00000 -345.08980 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 -408.51079 256.82031 -665.33110 311.04178 DYNA PROP> 21.18750 -405.93124 263.97762 2.57955 174.24618 DYNA INTERN> 77.96434 106.24011 0.00000 36.69868 35.86296 DYNA EXTERN> -172.93572 -481.93476 0.00000 -267.22672 0.00000 DYNA PRESS> 0.00000 -116.16412 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 -408.62379 240.75794 -649.38173 291.58822 DYNA PROP> 21.55740 -406.07695 247.99147 2.54684 56.11621 DYNA INTERN> 81.67040 106.45957 0.00000 32.88008 38.29613 DYNA EXTERN> -175.94427 -463.72482 0.00000 -269.01881 0.00000 DYNA PRESS> 0.00000 -37.41080 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.62379 240.75794 -649.38173 291.58822 DYNA PROP> 21.55740 -406.29645 247.99147 2.32735 56.11621 DYNA INTERN> 81.67040 106.45957 0.00000 32.88008 38.29613 DYNA EXTERN> -175.94427 -463.72482 0.00000 -269.01881 0.00000 DYNA PRESS> 0.00000 -37.41080 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 -409.67425 252.68796 -662.36221 306.03698 DYNA PROP> 19.42244 -406.04667 258.96115 3.62758 580.31390 DYNA INTERN> 74.03831 115.81762 0.00000 35.17431 32.34182 DYNA EXTERN> -172.29107 -477.57048 0.00000 -269.87273 0.00000 DYNA PRESS> 0.00000 -386.87593 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 -408.04745 230.32179 -638.36924 278.94872 DYNA PROP> 22.40775 -406.25455 238.11811 1.79291 445.70565 DYNA INTERN> 94.25368 99.18996 0.00000 39.70936 38.98946 DYNA EXTERN> -165.28918 -476.68849 0.00000 -268.53402 0.00000 DYNA PRESS> 0.00000 -297.13710 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -408.31974 244.81813 -653.13787 296.50563 AVER PROP> 21.56207 -405.92143 252.01397 2.39830 246.08240 AVER INTERN> 83.81801 105.41932 0.00000 36.97754 35.69011 AVER EXTERN> -172.28760 -476.90118 0.00000 -265.85408 0.00000 AVER PRESS> 0.00000 -164.05493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1922.00000 0.44815 8.63343 8.91232 10.45618 FLUC PROP> 0.69890 0.15711 8.34624 0.45089 292.04138 FLUC INTERN> 6.91356 6.73598 0.00000 3.77974 4.24511 FLUC EXTERN> 6.25301 6.80080 0.00000 2.20317 0.00000 FLUC PRESS> 0.00000 194.69425 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.50112249E-04 -4.50112249E-04 E AT STEP 0 : -405.69615 -405.69615 CORR. COEFFICIENT : -0.82702497 -0.82702497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04745 230.32179 -638.36924 278.94872 DYNA PROP> 22.40775 -408.32604 238.11811 -0.27859 445.70565 DYNA INTERN> 94.25368 99.18996 0.00000 39.70936 38.98946 DYNA EXTERN> -165.28918 -476.68849 0.00000 -268.53402 0.00000 DYNA PRESS> 0.00000 -297.13710 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 -409.12006 251.50182 -660.62187 304.60041 DYNA PROP> 20.69731 -406.11302 258.21777 3.00704 316.14918 DYNA INTERN> 77.93029 102.53476 0.00000 38.22702 30.76335 DYNA EXTERN> -167.27334 -474.92712 0.00000 -267.87684 0.00000 DYNA PRESS> 0.00000 -210.76612 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 -408.54118 246.31081 -654.85200 298.31345 DYNA PROP> 21.56113 -406.06497 253.41525 2.47621 165.71975 DYNA INTERN> 79.30472 109.09195 0.00000 32.91074 42.95133 DYNA EXTERN> -173.28194 -481.70821 0.00000 -264.12058 0.00000 DYNA PRESS> 0.00000 -110.47983 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.54118 246.31081 -654.85200 298.31345 DYNA PROP> 21.56113 -407.20955 253.41525 1.33163 165.71975 DYNA INTERN> 79.30472 109.09195 0.00000 32.91074 42.95133 DYNA EXTERN> -173.28194 -481.70821 0.00000 -264.12058 0.00000 DYNA PRESS> 0.00000 -110.47983 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 -408.57531 250.11242 -658.68774 302.91768 DYNA PROP> 21.13643 -405.95027 257.00752 2.62504 -68.44725 DYNA INTERN> 79.88480 95.87866 0.00000 37.60034 35.50294 DYNA EXTERN> -155.74121 -488.77807 0.00000 -263.03519 0.00000 DYNA PRESS> 0.00000 45.63150 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 -408.64285 240.02122 -648.66407 290.69596 DYNA PROP> 20.77966 -406.05572 246.92594 2.58713 241.01146 DYNA INTERN> 69.05761 117.89916 0.00000 35.27947 41.52316 DYNA EXTERN> -167.86034 -476.23210 0.00000 -268.33103 0.00000 DYNA PRESS> 0.00000 -160.67431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.64285 240.02122 -648.66407 290.69596 DYNA PROP> 20.77966 -406.50305 246.92594 2.13980 241.01146 DYNA INTERN> 69.05761 117.89916 0.00000 35.27947 41.52316 DYNA EXTERN> -167.86034 -476.23210 0.00000 -268.33103 0.00000 DYNA PRESS> 0.00000 -160.67431 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 -408.05009 235.36643 -643.41651 285.05842 DYNA PROP> 21.81042 -406.07023 242.93219 1.97985 193.28287 DYNA INTERN> 81.67283 117.43050 0.00000 34.74652 37.14882 DYNA EXTERN> -171.74840 -476.10755 0.00000 -266.55923 0.00000 DYNA PRESS> 0.00000 -128.85524 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 -408.51892 242.38513 -650.90405 293.55896 DYNA PROP> 20.81256 -405.87044 249.21237 2.64848 -190.54249 DYNA INTERN> 70.00178 110.34237 0.00000 37.64034 38.52204 DYNA EXTERN> -169.80218 -468.49855 0.00000 -269.10986 0.00000 DYNA PRESS> 0.00000 127.02832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03712 OLD TEMPERATURE - 293.5590 NEW TEMPERATURE - 315.7586 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3678765 VELOCITY : 4.41896583E-14 -5.19239218E-15 -9.20795470E-04 ANGULAR MOMENTUM : 53.819164 -209.17834 4.41522614E-10 KINETIC ENERGY : 1.49103953E-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> 961600 1923.20000 -390.23244 260.67161 -650.90405 315.70619 DYNA PROP> 20.81256 -387.95476 267.50266 2.27768 -188.43477 DYNA INTERN> 70.00178 110.34237 0.00000 37.64034 38.52204 DYNA EXTERN> -169.80218 -468.49855 0.00000 -269.10986 0.00000 DYNA PRESS> 0.00000 125.62318 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 -390.00949 244.78755 -634.79703 296.46858 DYNA PROP> 22.23914 -387.64912 252.32375 2.36037 491.73374 DYNA INTERN> 102.01614 104.70022 0.00000 38.28210 32.44075 DYNA EXTERN> -175.66425 -462.02884 0.00000 -274.54315 0.00000 DYNA PRESS> 0.00000 -327.82249 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 -389.42123 229.24943 -618.67066 277.64997 DYNA PROP> 22.92549 -387.51598 237.22870 1.90524 158.17128 DYNA INTERN> 88.19728 109.28153 0.00000 41.88467 35.61379 DYNA EXTERN> -155.10496 -463.26143 0.00000 -275.28153 0.00000 DYNA PRESS> 0.00000 -105.44752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.42123 229.24943 -618.67066 277.64997 DYNA PROP> 22.92549 -384.82952 237.22870 4.59170 158.17128 DYNA INTERN> 88.19728 109.28153 0.00000 41.88467 35.61379 DYNA EXTERN> -155.10496 -463.26143 0.00000 -275.28153 0.00000 DYNA PRESS> 0.00000 -105.44752 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 -390.35808 263.55351 -653.91159 319.19653 DYNA PROP> 21.42358 -387.55917 270.51736 2.79891 1129.79476 DYNA INTERN> 88.26458 102.10466 0.00000 34.34742 38.62145 DYNA EXTERN> -181.46139 -461.92622 0.00000 -273.86209 0.00000 DYNA PRESS> 0.00000 -753.19650 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 -389.66385 255.72039 -645.38424 309.70964 DYNA PROP> 21.36190 -387.46779 263.00411 2.19606 -132.80621 DYNA INTERN> 82.49018 119.29324 0.00000 33.67849 33.52183 DYNA EXTERN> -184.29278 -457.49148 0.00000 -272.58371 0.00000 DYNA PRESS> 0.00000 88.53748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.05910 244.22435 -645.28345 295.78648 AVER PROP> 21.61928 -398.64389 251.46592 2.41521 253.44493 AVER INTERN> 84.02319 107.99676 0.00000 37.48936 35.84786 AVER EXTERN> -170.21689 -470.70299 0.00000 -269.72073 0.00000 AVER PRESS> 0.00000 -168.96329 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1924.00000 9.05461 9.20603 10.36896 11.14967 FLUC PROP> 0.70613 9.07124 8.99210 0.45870 277.39028 FLUC INTERN> 6.55056 6.48472 0.00000 4.04331 4.06973 FLUC EXTERN> 7.70630 6.70803 0.00000 4.35505 0.00000 FLUC PRESS> 0.00000 184.92686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.67450871E-02 2.67450871E-02 E AT STEP 0 : -412.02980 -412.02980 CORR. COEFFICIENT : 0.85111197 0.85111197 VELOCITIES HAVE BEEN SCALED - 0.99285 OLD TEMPERATURE - 309.7096 NEW TEMPERATURE - 305.2984 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3636836 VELOCITY : 3.34036089E-15 1.11130715E-15 -2.37556602E-04 ANGULAR MOMENTUM : 53.615913 -28.818853 2.70356268E-10 KINETIC ENERGY : 9.92423452E-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> 962000 1924.00000 -393.31090 252.07334 -645.38424 305.29259 DYNA PROP> 21.36190 -390.88267 259.35618 2.42824 -133.22274 DYNA INTERN> 82.49018 119.29324 0.00000 33.67849 33.52183 DYNA EXTERN> -184.29278 -457.49148 0.00000 -272.58371 0.00000 DYNA PRESS> 0.00000 88.81516 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 -393.65988 240.89115 -634.55103 291.74956 DYNA PROP> 20.99598 -391.11161 247.88363 2.54826 -37.70127 DYNA INTERN> 90.55471 114.62142 0.00000 39.48923 35.94215 DYNA EXTERN> -167.39897 -479.81059 0.00000 -267.94897 0.00000 DYNA PRESS> 0.00000 25.13418 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 -393.56719 248.80452 -642.37171 301.33365 DYNA PROP> 21.70063 -391.13058 255.91246 2.43660 493.52084 DYNA INTERN> 91.58373 104.02957 0.00000 41.16003 34.69869 DYNA EXTERN> -173.01384 -470.97545 0.00000 -269.85444 0.00000 DYNA PRESS> 0.00000 -329.01389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.56719 248.80452 -642.37171 301.33365 DYNA PROP> 21.70063 -388.88319 255.91246 4.68399 493.52084 DYNA INTERN> 91.58373 104.02957 0.00000 41.16003 34.69869 DYNA EXTERN> -173.01384 -470.97545 0.00000 -269.85444 0.00000 DYNA PRESS> 0.00000 -329.01389 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 -393.61334 252.44954 -646.06288 305.74822 DYNA PROP> 21.27545 -390.98245 259.48556 2.63088 -135.75293 DYNA INTERN> 74.61414 108.13163 0.00000 39.55413 42.11919 DYNA EXTERN> -161.87273 -485.87472 0.00000 -262.73451 0.00000 DYNA PRESS> 0.00000 90.50195 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 -393.55198 252.92623 -646.47822 306.32556 DYNA PROP> 21.15769 -390.96296 259.99493 2.58903 -150.42268 DYNA INTERN> 81.25199 107.36219 0.00000 52.91683 35.92879 DYNA EXTERN> -175.84845 -485.11603 0.00000 -262.97354 0.00000 DYNA PRESS> 0.00000 100.28179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99254 OLD TEMPERATURE - 306.3256 NEW TEMPERATURE - 301.7733 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3690985 VELOCITY : 7.75774843E-15 -7.07554738E-15 -1.48699026E-04 ANGULAR MOMENTUM : 56.778837 55.732743 -7.81763042E-12 KINETIC ENERGY : 3.88847274E-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> 962400 1924.80000 -397.32023 249.15799 -646.47822 301.76174 DYNA PROP> 21.15769 -394.96713 256.22594 2.35310 -150.87651 DYNA INTERN> 81.25199 107.36219 0.00000 52.91683 35.92879 DYNA EXTERN> -175.84845 -485.11603 0.00000 -262.97354 0.00000 DYNA PRESS> 0.00000 100.58434 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 -397.05450 236.20659 -633.26109 286.07596 DYNA PROP> 21.36169 -394.82176 243.53131 2.23274 731.12143 DYNA INTERN> 86.14346 108.81434 0.00000 42.57751 36.33177 DYNA EXTERN> -158.95479 -481.49096 0.00000 -266.68242 0.00000 DYNA PRESS> 0.00000 -487.41429 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 -397.53912 256.97289 -654.51201 311.22657 DYNA PROP> 21.05096 -394.64727 263.71282 2.89185 318.17403 DYNA INTERN> 84.46565 103.56378 0.00000 32.67766 36.26547 DYNA EXTERN> -173.39178 -473.21999 0.00000 -264.87279 0.00000 DYNA PRESS> 0.00000 -212.11602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.53912 256.97289 -654.51201 311.22657 DYNA PROP> 21.05096 -397.24832 263.71282 0.29080 318.17403 DYNA INTERN> 84.46565 103.56378 0.00000 32.67766 36.26547 DYNA EXTERN> -173.39178 -473.21999 0.00000 -264.87279 0.00000 DYNA PRESS> 0.00000 -212.11602 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 -397.38262 248.59794 -645.98056 301.08345 DYNA PROP> 21.53630 -394.97606 255.88372 2.40656 370.59587 DYNA INTERN> 88.02777 106.88756 0.00000 37.48144 37.33475 DYNA EXTERN> -173.82403 -473.67631 0.00000 -268.21175 0.00000 DYNA PRESS> 0.00000 -247.06391 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 -396.84767 241.94345 -638.79112 293.02403 DYNA PROP> 21.75615 -394.95023 249.51080 1.89744 347.28256 DYNA INTERN> 78.05972 124.43517 0.00000 36.81187 40.83528 DYNA EXTERN> -170.52439 -478.29387 0.00000 -270.11490 0.00000 DYNA PRESS> 0.00000 -231.52171 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.84767 241.94345 -638.79112 293.02403 DYNA PROP> 21.75615 -393.92311 249.51080 2.92456 347.28256 DYNA INTERN> 78.05972 124.43517 0.00000 36.81187 40.83528 DYNA EXTERN> -170.52439 -478.29387 0.00000 -270.11490 0.00000 DYNA PRESS> 0.00000 -231.52171 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 -397.66589 250.12189 -647.78777 302.92915 DYNA PROP> 20.11871 -394.81984 256.81514 2.84604 -22.34125 DYNA INTERN> 73.37614 119.08590 0.00000 33.91536 34.92931 DYNA EXTERN> -167.57485 -470.09746 0.00000 -271.42218 0.00000 DYNA PRESS> 0.00000 14.89417 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 -396.62946 240.51123 -637.14069 291.28943 DYNA PROP> 21.88683 -394.77893 248.22172 1.85053 256.82400 DYNA INTERN> 87.42950 117.43248 0.00000 32.25395 39.21271 DYNA EXTERN> -172.16837 -468.65139 0.00000 -272.64958 0.00000 DYNA PRESS> 0.00000 -171.21600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.72954 248.11757 -643.84711 300.50166 AVER PROP> 21.50861 -393.33549 255.30137 2.39405 250.63179 AVER INTERN> 84.35201 109.52231 0.00000 40.16319 35.81863 AVER EXTERN> -169.87945 -476.46286 0.00000 -267.36094 0.00000 AVER PRESS> 0.00000 -167.08786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1926.00000 1.82817 7.72187 8.00573 9.35216 FLUC PROP> 0.57626 1.79927 7.52701 0.34600 270.95928 FLUC INTERN> 6.22276 6.35750 0.00000 4.79161 3.59184 FLUC EXTERN> 5.70429 6.87879 0.00000 3.17197 0.00000 FLUC PRESS> 0.00000 180.63952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.31052491E-03 -5.31052491E-03 E AT STEP 0 : -390.67758 -390.67758 CORR. COEFFICIENT : -0.85201910 -0.85201910 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.62946 240.51123 -637.14069 291.28943 DYNA PROP> 21.88683 -394.07224 248.22172 2.55722 256.82400 DYNA INTERN> 87.42950 117.43248 0.00000 32.25395 39.21271 DYNA EXTERN> -172.16837 -468.65139 0.00000 -272.64958 0.00000 DYNA PRESS> 0.00000 -171.21600 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 -396.71405 243.01715 -639.73120 294.32441 DYNA PROP> 21.40615 -394.65550 250.36822 2.05855 -215.55584 DYNA INTERN> 79.31355 116.77450 0.00000 33.65030 36.84340 DYNA EXTERN> -162.53713 -476.74070 0.00000 -267.03512 0.00000 DYNA PRESS> 0.00000 143.70390 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 -396.60903 255.22125 -651.83028 309.10511 DYNA PROP> 21.32874 -394.47108 262.38480 2.13795 146.86732 DYNA INTERN> 82.76857 109.24762 0.00000 24.27138 35.77954 DYNA EXTERN> -164.08755 -470.38398 0.00000 -269.42586 0.00000 DYNA PRESS> 0.00000 -97.91154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.60903 255.22125 -651.83028 309.10511 DYNA PROP> 21.32874 -394.89331 262.38480 1.71572 146.86732 DYNA INTERN> 82.76857 109.24762 0.00000 24.27138 35.77954 DYNA EXTERN> -164.08755 -470.38398 0.00000 -269.42586 0.00000 DYNA PRESS> 0.00000 -97.91154 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 -396.87637 243.79304 -640.66942 295.26411 DYNA PROP> 21.15678 -394.50381 250.79608 2.37256 668.11960 DYNA INTERN> 79.51604 122.83566 0.00000 30.29425 36.64236 DYNA EXTERN> -172.14592 -466.37207 0.00000 -271.43974 0.00000 DYNA PRESS> 0.00000 -445.41307 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 -397.10712 254.43950 -651.54663 308.15832 DYNA PROP> 21.56455 -394.60631 261.48396 2.50081 597.30430 DYNA INTERN> 94.15851 103.92975 0.00000 28.15447 34.78041 DYNA EXTERN> -172.84948 -468.31883 0.00000 -271.40146 0.00000 DYNA PRESS> 0.00000 -398.20287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.10712 254.43950 -651.54663 308.15832 DYNA PROP> 21.56455 -395.58112 261.48396 1.52601 597.30430 DYNA INTERN> 94.15851 103.92975 0.00000 28.15447 34.78041 DYNA EXTERN> -172.84948 -468.31883 0.00000 -271.40146 0.00000 DYNA PRESS> 0.00000 -398.20287 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 -396.99691 244.80618 -641.80308 296.49115 DYNA PROP> 21.60296 -394.62338 251.99011 2.37353 48.02410 DYNA INTERN> 78.32228 99.60148 0.00000 32.15993 48.10759 DYNA EXTERN> -169.57905 -463.22428 0.00000 -267.19103 0.00000 DYNA PRESS> 0.00000 -32.01606 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 -396.53007 233.15444 -629.68451 282.37942 DYNA PROP> 22.93676 -394.84928 241.13428 1.68079 330.04319 DYNA INTERN> 96.41956 103.15639 0.00000 37.03655 41.33249 DYNA EXTERN> -176.44736 -457.16465 0.00000 -274.01749 0.00000 DYNA PRESS> 0.00000 -220.02879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.53007 233.15444 -629.68451 282.37942 DYNA PROP> 22.93676 -393.00902 241.13428 3.52106 330.04319 DYNA INTERN> 96.41956 103.15639 0.00000 37.03655 41.33249 DYNA EXTERN> -176.44736 -457.16465 0.00000 -274.01749 0.00000 DYNA PRESS> 0.00000 -220.02879 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 -396.64017 240.82365 -637.46382 291.66781 DYNA PROP> 22.63933 -394.89270 248.76733 1.74746 93.46622 DYNA INTERN> 90.33373 107.70014 0.00000 35.42305 29.54583 DYNA EXTERN> -161.48120 -466.37925 0.00000 -272.60613 0.00000 DYNA PRESS> 0.00000 -62.31081 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 -396.96508 257.09318 -654.05826 311.37226 DYNA PROP> 22.12766 -394.72115 264.73031 2.24393 617.86129 DYNA INTERN> 83.50676 105.21805 0.00000 35.74376 37.52785 DYNA EXTERN> -164.21124 -485.09874 0.00000 -266.74471 0.00000 DYNA PRESS> 0.00000 -411.90752 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> 963800 1927.60000 -396.96508 257.09318 -654.05826 311.37226 DYNA PROP> 22.12766 -391.56257 264.73031 5.40251 617.86129 DYNA INTERN> 83.50676 105.21805 0.00000 35.74376 37.52785 DYNA EXTERN> -164.21124 -485.09874 0.00000 -266.74471 0.00000 DYNA PRESS> 0.00000 -411.90752 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 -397.31686 249.21935 -646.53621 301.83606 DYNA PROP> 21.54969 -394.61522 256.48134 2.70165 41.63510 DYNA INTERN> 79.64137 107.89870 0.00000 36.85349 32.58875 DYNA EXTERN> -160.73205 -474.53773 0.00000 -268.24874 0.00000 DYNA PRESS> 0.00000 -27.75673 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 -396.54529 242.99112 -639.53641 294.29288 DYNA PROP> 22.67092 -394.63441 251.12126 1.91088 226.04180 DYNA INTERN> 89.62785 104.79802 0.00000 40.13929 36.23232 DYNA EXTERN> -168.37243 -474.78265 0.00000 -267.17881 0.00000 DYNA PRESS> 0.00000 -150.69453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.03021 245.74337 -642.77358 297.62621 AVER PROP> 21.50029 -394.61082 253.00420 2.41939 257.10296 AVER INTERN> 80.73445 109.68567 0.00000 34.41171 37.58864 AVER EXTERN> -165.92351 -469.88076 0.00000 -269.38977 0.00000 AVER PRESS> 0.00000 -171.40197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1928.00000 0.39791 8.48573 8.69837 10.27728 FLUC PROP> 0.66420 0.11855 8.26710 0.40510 263.08778 FLUC INTERN> 6.38235 7.25739 0.00000 3.81854 4.46611 FLUC EXTERN> 5.48275 7.86752 0.00000 2.31090 0.00000 FLUC PRESS> 0.00000 175.39186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.93177991E-04 -1.93177991E-04 E AT STEP 0 : -394.51413 -394.51413 CORR. COEFFICIENT : -0.47040487 -0.47040487 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.54529 242.99112 -639.53641 294.29288 DYNA PROP> 22.67092 -396.02131 251.12126 0.52398 226.04180 DYNA INTERN> 89.62785 104.79802 0.00000 40.13929 36.23232 DYNA EXTERN> -168.37243 -474.78265 0.00000 -267.17881 0.00000 DYNA PRESS> 0.00000 -150.69453 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 -397.80903 251.22654 -649.03557 304.26702 DYNA PROP> 20.96984 -394.64587 258.16458 3.16316 397.86292 DYNA INTERN> 87.18105 117.80083 0.00000 33.50445 28.80170 DYNA EXTERN> -163.63755 -481.83185 0.00000 -270.85421 0.00000 DYNA PRESS> 0.00000 -265.24194 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 -397.02852 245.60137 -642.62990 297.45423 DYNA PROP> 22.00079 -394.80815 253.53206 2.22038 322.39916 DYNA INTERN> 80.75534 104.80617 0.00000 41.48768 32.66532 DYNA EXTERN> -151.63523 -483.95628 0.00000 -266.75290 0.00000 DYNA PRESS> 0.00000 -214.93278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.02852 245.60137 -642.62990 297.45423 DYNA PROP> 22.00079 -395.17789 253.53206 1.85063 322.39916 DYNA INTERN> 80.75534 104.80617 0.00000 41.48768 32.66532 DYNA EXTERN> -151.63523 -483.95628 0.00000 -266.75290 0.00000 DYNA PRESS> 0.00000 -214.93278 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 -397.29225 252.86376 -650.15601 306.24989 DYNA PROP> 21.75364 -394.85032 260.34891 2.44193 29.56160 DYNA INTERN> 75.90054 110.68283 0.00000 39.11786 35.12063 DYNA EXTERN> -164.15512 -478.62696 0.00000 -268.19579 0.00000 DYNA PRESS> 0.00000 -19.70773 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 -397.05251 245.37334 -642.42585 297.17805 DYNA PROP> 22.39821 -394.75920 252.75972 2.29331 247.37464 DYNA INTERN> 97.20234 89.21284 0.00000 47.31024 33.48819 DYNA EXTERN> -158.36177 -480.33767 0.00000 -270.94001 0.00000 DYNA PRESS> 0.00000 -164.91643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.05251 245.37334 -642.42585 297.17805 DYNA PROP> 22.39821 -393.35729 252.75972 3.69521 247.37464 DYNA INTERN> 97.20234 89.21284 0.00000 47.31024 33.48819 DYNA EXTERN> -158.36177 -480.33767 0.00000 -270.94001 0.00000 DYNA PRESS> 0.00000 -164.91643 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 -396.70664 232.89283 -629.59946 282.06258 DYNA PROP> 22.32279 -394.76195 240.62027 1.94469 312.75082 DYNA INTERN> 85.22024 106.92235 0.00000 46.73352 38.18352 DYNA EXTERN> -157.09180 -481.31635 0.00000 -268.25094 0.00000 DYNA PRESS> 0.00000 -208.50054 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 -396.99885 256.17747 -653.17632 310.26321 DYNA PROP> 21.77613 -394.58163 263.51556 2.41722 -212.75404 DYNA INTERN> 81.62597 102.15571 0.00000 38.36003 34.94066 DYNA EXTERN> -164.65169 -478.73817 0.00000 -266.86884 0.00000 DYNA PRESS> 0.00000 141.83603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.99885 256.17747 -653.17632 310.26321 DYNA PROP> 21.77613 -394.14714 263.51556 2.85172 -212.75404 DYNA INTERN> 81.62597 102.15571 0.00000 38.36003 34.94066 DYNA EXTERN> -164.65169 -478.73817 0.00000 -266.86884 0.00000 DYNA PRESS> 0.00000 141.83603 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 -396.49223 243.28059 -639.77282 294.64347 DYNA PROP> 22.26007 -394.58327 250.98340 1.90896 -316.49155 DYNA INTERN> 84.13345 105.32034 0.00000 40.23848 33.16612 DYNA EXTERN> -165.46307 -467.40385 0.00000 -269.76428 0.00000 DYNA PRESS> 0.00000 210.99437 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 -396.31922 250.86085 -647.18007 303.82412 DYNA PROP> 21.87516 -394.58143 258.84612 1.73780 568.42070 DYNA INTERN> 76.31866 113.45406 0.00000 42.96640 38.86806 DYNA EXTERN> -179.64222 -472.68226 0.00000 -266.46276 0.00000 DYNA PRESS> 0.00000 -378.94714 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.31922 250.86085 -647.18007 303.82412 DYNA PROP> 21.87516 -394.55667 258.84612 1.76255 568.42070 DYNA INTERN> 76.31866 113.45406 0.00000 42.96640 38.86806 DYNA EXTERN> -179.64222 -472.68226 0.00000 -266.46276 0.00000 DYNA PRESS> 0.00000 -378.94714 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 -396.72221 252.14624 -648.86845 305.38090 DYNA PROP> 21.78298 -394.60410 259.46062 2.11811 112.51391 DYNA INTERN> 81.86421 116.15348 0.00000 37.09052 31.58513 DYNA EXTERN> -172.88735 -473.32646 0.00000 -269.34799 0.00000 DYNA PRESS> 0.00000 -75.00927 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 -396.62607 249.06736 -645.69343 301.65198 DYNA PROP> 21.61936 -394.43182 256.39479 2.19424 241.06888 DYNA INTERN> 81.18786 118.52781 0.00000 37.82455 33.14009 DYNA EXTERN> -171.40711 -480.07508 0.00000 -264.89156 0.00000 DYNA PRESS> 0.00000 -160.71258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.11348 247.93917 -645.05265 300.28559 AVER PROP> 21.58468 -394.66407 255.28369 2.44942 251.12744 AVER INTERN> 81.86714 107.96176 0.00000 39.16383 35.94416 AVER EXTERN> -164.78605 -476.50481 0.00000 -268.69868 0.00000 AVER PRESS> 0.00000 -167.41830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1930.00000 0.41973 8.27556 8.52735 10.02274 FLUC PROP> 0.67117 0.12424 8.01478 0.43164 276.38958 FLUC INTERN> 6.02620 6.96168 0.00000 4.10170 3.99677 FLUC EXTERN> 6.02832 6.02206 0.00000 1.88661 0.00000 FLUC PRESS> 0.00000 184.25972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.46457278E-04 2.46457278E-04 E AT STEP 0 : -394.78742 -394.78742 CORR. COEFFICIENT : 0.57263578 0.57263578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.62607 249.06736 -645.69343 301.65198 DYNA PROP> 21.61936 -393.52579 256.39479 3.10028 241.06888 DYNA INTERN> 81.18786 118.52781 0.00000 37.82455 33.14009 DYNA EXTERN> -171.40711 -480.07508 0.00000 -264.89156 0.00000 DYNA PRESS> 0.00000 -160.71258 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 -397.18075 239.50376 -636.68451 290.06925 DYNA PROP> 21.80350 -394.72510 246.69555 2.45565 -9.29317 DYNA INTERN> 89.15832 108.35577 0.00000 44.42030 35.42626 DYNA EXTERN> -160.90742 -485.85163 0.00000 -267.28611 0.00000 DYNA PRESS> 0.00000 6.19545 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 -397.28059 244.96449 -642.24508 296.68289 DYNA PROP> 21.94087 -394.96902 252.54996 2.31157 569.21427 DYNA INTERN> 86.10016 104.11879 0.00000 40.43345 35.21139 DYNA EXTERN> -160.83000 -475.67972 0.00000 -271.59915 0.00000 DYNA PRESS> 0.00000 -379.47618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.28059 244.96449 -642.24508 296.68289 DYNA PROP> 21.94087 -394.26607 252.54996 3.01452 569.21427 DYNA INTERN> 86.10016 104.11879 0.00000 40.43345 35.21139 DYNA EXTERN> -160.83000 -475.67972 0.00000 -271.59915 0.00000 DYNA PRESS> 0.00000 -379.47618 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 -397.96836 253.90274 -651.87110 307.50823 DYNA PROP> 20.52332 -394.89082 260.52187 3.07754 -95.93647 DYNA INTERN> 72.15427 113.55829 0.00000 36.37992 36.30262 DYNA EXTERN> -159.60688 -475.70101 0.00000 -274.95832 0.00000 DYNA PRESS> 0.00000 63.95765 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 -397.78752 262.50946 -660.29698 317.93206 DYNA PROP> 20.67530 -394.69108 269.07524 3.09644 418.88435 DYNA INTERN> 79.77413 104.66156 0.00000 45.24659 28.76848 DYNA EXTERN> -172.54649 -474.69142 0.00000 -271.50983 0.00000 DYNA PRESS> 0.00000 -279.25623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.78752 262.50946 -660.29698 317.93206 DYNA PROP> 20.67530 -395.87127 269.07524 1.91625 418.88435 DYNA INTERN> 79.77413 104.66156 0.00000 45.24659 28.76848 DYNA EXTERN> -172.54649 -474.69142 0.00000 -271.50983 0.00000 DYNA PRESS> 0.00000 -279.25623 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 -397.19093 255.82788 -653.01881 309.83982 DYNA PROP> 21.40306 -394.63089 262.77097 2.56004 59.28397 DYNA INTERN> 78.61035 108.48901 0.00000 37.82351 33.97521 DYNA EXTERN> -168.18222 -474.83809 0.00000 -268.89660 0.00000 DYNA PRESS> 0.00000 -39.52265 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 -396.90388 243.30115 -640.20504 294.66837 DYNA PROP> 21.26260 -394.48084 250.37445 2.42304 489.50385 DYNA INTERN> 80.32858 115.06061 0.00000 38.65742 32.25083 DYNA EXTERN> -168.76424 -471.47192 0.00000 -266.26631 0.00000 DYNA PRESS> 0.00000 -326.33590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.90388 243.30115 -640.20504 294.66837 DYNA PROP> 21.26260 -393.32988 250.37445 3.57401 489.50385 DYNA INTERN> 80.32858 115.06061 0.00000 38.65742 32.25083 DYNA EXTERN> -168.76424 -471.47192 0.00000 -266.26631 0.00000 DYNA PRESS> 0.00000 -326.33590 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 -397.14344 258.33192 -655.47536 312.87253 DYNA PROP> 20.40993 -394.51006 265.08741 2.63338 -112.51476 DYNA INTERN> 66.59002 116.01401 0.00000 36.14563 33.51118 DYNA EXTERN> -158.63659 -479.55693 0.00000 -269.54267 0.00000 DYNA PRESS> 0.00000 75.00984 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 -397.09774 236.70845 -633.80620 286.68378 DYNA PROP> 21.06019 -394.67385 243.67301 2.42390 168.08056 DYNA INTERN> 77.37456 115.63418 0.00000 44.50040 32.53122 DYNA EXTERN> -155.49887 -472.02007 0.00000 -276.32762 0.00000 DYNA PRESS> 0.00000 -112.05370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.09774 236.70845 -633.80620 286.68378 DYNA PROP> 21.06019 -394.63112 243.67301 2.46663 168.08056 DYNA INTERN> 77.37456 115.63418 0.00000 44.50040 32.53122 DYNA EXTERN> -155.49887 -472.02007 0.00000 -276.32762 0.00000 DYNA PRESS> 0.00000 -112.05370 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 -397.52097 240.63179 -638.15276 291.43544 DYNA PROP> 20.55397 -394.72931 247.32105 2.79166 366.39277 DYNA INTERN> 81.04702 107.78197 0.00000 46.37617 33.90066 DYNA EXTERN> -157.68602 -473.25150 0.00000 -276.32107 0.00000 DYNA PRESS> 0.00000 -244.26185 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 -397.35062 240.57438 -637.92500 291.36591 DYNA PROP> 21.23621 -394.88910 247.72168 2.46152 106.13543 DYNA INTERN> 81.32734 114.64975 0.00000 37.33973 40.97989 DYNA EXTERN> -166.28409 -472.16935 0.00000 -273.76826 0.00000 DYNA PRESS> 0.00000 -70.75695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.09942 246.64079 -643.74021 298.71310 AVER PROP> 21.23162 -394.72119 253.77612 2.37822 255.80204 AVER INTERN> 81.30852 110.42420 0.00000 39.80739 34.61964 AVER EXTERN> -162.73550 -475.84278 0.00000 -271.32168 0.00000 AVER PRESS> 0.00000 -170.53469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1932.00000 0.41274 9.05821 9.25564 10.97063 FLUC PROP> 0.63213 0.16585 8.83642 0.40679 256.58520 FLUC INTERN> 6.35233 7.02380 0.00000 4.93792 3.64130 FLUC EXTERN> 6.33702 6.06346 0.00000 3.76116 0.00000 FLUC PRESS> 0.00000 171.05680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.51487161E-05 6.51487161E-05 E AT STEP 0 : -394.75380 -394.75380 CORR. COEFFICIENT : 0.11339493 0.11339493 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.35062 240.57438 -637.92500 291.36591 DYNA PROP> 21.23621 -395.86894 247.72168 1.48168 106.13543 DYNA INTERN> 81.32734 114.64975 0.00000 37.33973 40.97989 DYNA EXTERN> -166.28409 -472.16935 0.00000 -273.76826 0.00000 DYNA PRESS> 0.00000 -70.75695 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 -397.24956 247.74969 -644.99924 300.05611 DYNA PROP> 21.20516 -394.78123 254.91901 2.46833 213.77227 DYNA INTERN> 84.52534 102.04817 0.00000 41.57820 34.71299 DYNA EXTERN> -146.13649 -491.74626 0.00000 -269.98119 0.00000 DYNA PRESS> 0.00000 -142.51485 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 -397.17412 238.10830 -635.28241 288.37917 DYNA PROP> 21.45275 -394.58819 245.35260 2.58592 350.63522 DYNA INTERN> 81.14820 114.24715 0.00000 48.24615 39.10407 DYNA EXTERN> -165.11896 -482.92393 0.00000 -269.98509 0.00000 DYNA PRESS> 0.00000 -233.75681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.17412 238.10830 -635.28241 288.37917 DYNA PROP> 21.45275 -395.08820 245.35260 2.08591 350.63522 DYNA INTERN> 81.14820 114.24715 0.00000 48.24615 39.10407 DYNA EXTERN> -165.11896 -482.92393 0.00000 -269.98509 0.00000 DYNA PRESS> 0.00000 -233.75681 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 -397.36335 256.24586 -653.60920 310.34604 DYNA PROP> 20.75886 -394.68407 263.23323 2.67928 -158.51509 DYNA INTERN> 66.78763 111.14388 0.00000 41.23749 39.14206 DYNA EXTERN> -157.25034 -483.85264 0.00000 -270.81729 0.00000 DYNA PRESS> 0.00000 105.67673 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 -396.36953 232.07558 -628.44511 281.07279 DYNA PROP> 21.98157 -394.72479 239.90018 1.64474 20.13409 DYNA INTERN> 82.19333 106.01253 0.00000 47.77271 33.14413 DYNA EXTERN> -158.96038 -468.74734 0.00000 -269.86008 0.00000 DYNA PRESS> 0.00000 -13.42273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.36953 232.07558 -628.44511 281.07279 DYNA PROP> 21.98157 -396.20156 239.90018 0.16797 20.13409 DYNA INTERN> 82.19333 106.01253 0.00000 47.77271 33.14413 DYNA EXTERN> -158.96038 -468.74734 0.00000 -269.86008 0.00000 DYNA PRESS> 0.00000 -13.42273 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 -396.67945 242.95908 -639.63853 294.25408 DYNA PROP> 22.09988 -394.63582 250.58588 2.04364 210.32818 DYNA INTERN> 88.73597 108.05752 0.00000 35.20929 32.56283 DYNA EXTERN> -161.55980 -472.51616 0.00000 -270.12818 0.00000 DYNA PRESS> 0.00000 -140.21879 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 -397.10633 250.05791 -647.16424 302.85166 DYNA PROP> 21.28772 -394.73570 257.19082 2.37063 273.44452 DYNA INTERN> 79.78945 101.77724 0.00000 36.35686 35.98707 DYNA EXTERN> -159.92508 -469.02352 0.00000 -272.12626 0.00000 DYNA PRESS> 0.00000 -182.29635 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.10633 250.05791 -647.16424 302.85166 DYNA PROP> 21.28772 -397.91883 257.19082 -0.81250 273.44452 DYNA INTERN> 79.78945 101.77724 0.00000 36.35686 35.98707 DYNA EXTERN> -159.92508 -469.02352 0.00000 -272.12626 0.00000 DYNA PRESS> 0.00000 -182.29635 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 -397.39892 254.28450 -651.68342 307.97060 DYNA PROP> 20.80826 -394.70243 261.16908 2.69649 574.31144 DYNA INTERN> 73.80258 116.82541 0.00000 36.11127 31.19377 DYNA EXTERN> -169.80460 -467.63891 0.00000 -272.17294 0.00000 DYNA PRESS> 0.00000 -382.87429 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 -396.61097 231.10339 -627.71436 279.89534 DYNA PROP> 21.45634 -394.66951 238.69001 1.94146 196.93604 DYNA INTERN> 74.87801 117.90209 0.00000 32.47438 43.61993 DYNA EXTERN> -161.65578 -464.48977 0.00000 -270.44323 0.00000 DYNA PRESS> 0.00000 -131.29069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.61097 231.10339 -627.71436 279.89534 DYNA PROP> 21.45634 -396.04355 238.69001 0.56742 196.93604 DYNA INTERN> 74.87801 117.90209 0.00000 32.47438 43.61993 DYNA EXTERN> -161.65578 -464.48977 0.00000 -270.44323 0.00000 DYNA PRESS> 0.00000 -131.29069 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 -397.02174 249.62933 -646.65106 302.33259 DYNA PROP> 21.07589 -394.50084 256.67571 2.52090 552.44702 DYNA INTERN> 83.07160 104.18625 0.00000 36.18417 37.93463 DYNA EXTERN> -157.52457 -479.82426 0.00000 -270.67887 0.00000 DYNA PRESS> 0.00000 -368.29801 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 -396.19871 236.92833 -633.12704 286.95009 DYNA PROP> 22.33140 -394.68898 244.93455 1.50973 231.61741 DYNA INTERN> 84.20683 106.43442 0.00000 45.97322 38.99712 DYNA EXTERN> -161.19026 -476.92155 0.00000 -270.62680 0.00000 DYNA PRESS> 0.00000 -154.41161 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 1934.00000 -397.07653 246.21220 -643.28873 298.19402 AVER PROP> 21.31920 -394.67084 253.42850 2.40568 245.84806 AVER INTERN> 81.25999 111.03504 0.00000 38.55002 36.01647 AVER EXTERN> -161.70419 -477.14270 0.00000 -271.30335 0.00000 AVER PRESS> 0.00000 -163.89871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1934.00000 0.38588 8.48008 8.73486 10.27044 FLUC PROP> 0.59189 0.13354 8.24501 0.39467 284.19965 FLUC INTERN> 6.33183 7.23205 0.00000 5.10281 4.60836 FLUC EXTERN> 7.34302 8.66655 0.00000 1.65320 0.00000 FLUC PRESS> 0.00000 189.46643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.82779191E-04 2.82779191E-04 E AT STEP 0 : -394.81237 -394.81237 CORR. COEFFICIENT : 0.61126751 0.61126751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.19871 236.92833 -633.12704 286.95009 DYNA PROP> 22.33140 -391.67041 244.93455 4.52830 231.61741 DYNA INTERN> 84.20683 106.43442 0.00000 45.97322 38.99712 DYNA EXTERN> -161.19026 -476.92155 0.00000 -270.62680 0.00000 DYNA PRESS> 0.00000 -154.41161 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 -396.83497 245.16762 -642.00259 296.92890 DYNA PROP> 21.40683 -394.45302 252.31052 2.38195 113.27173 DYNA INTERN> 78.65506 115.03642 0.00000 39.27324 39.95827 DYNA EXTERN> -169.29593 -475.90301 0.00000 -269.72665 0.00000 DYNA PRESS> 0.00000 -75.51448 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 -396.53919 248.56533 -645.10452 301.04396 DYNA PROP> 22.28474 -394.69354 256.26164 1.84565 -25.36486 DYNA INTERN> 81.82817 118.46189 0.00000 28.57132 36.90509 DYNA EXTERN> -164.07879 -472.97081 0.00000 -273.82138 0.00000 DYNA PRESS> 0.00000 16.90991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.53919 248.56533 -645.10452 301.04396 DYNA PROP> 22.28474 -396.19173 256.26164 0.34746 -25.36486 DYNA INTERN> 81.82817 118.46189 0.00000 28.57132 36.90509 DYNA EXTERN> -164.07879 -472.97081 0.00000 -273.82138 0.00000 DYNA PRESS> 0.00000 16.90991 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 -397.13356 252.96279 -650.09635 306.36984 DYNA PROP> 21.17382 -394.64301 260.05401 2.49055 273.31487 DYNA INTERN> 79.40846 110.15860 0.00000 40.46184 34.66431 DYNA EXTERN> -168.66292 -472.25574 0.00000 -273.87090 0.00000 DYNA PRESS> 0.00000 -182.20991 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 -397.62037 264.28366 -661.90403 320.08084 DYNA PROP> 19.44729 -394.55788 270.77443 3.06249 182.98623 DYNA INTERN> 63.89158 113.88591 0.00000 28.75380 38.00067 DYNA EXTERN> -167.54930 -468.70422 0.00000 -270.18248 0.00000 DYNA PRESS> 0.00000 -121.99082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.62037 264.28366 -661.90403 320.08084 DYNA PROP> 19.44729 -395.78239 270.77443 1.83798 182.98623 DYNA INTERN> 63.89158 113.88591 0.00000 28.75380 38.00067 DYNA EXTERN> -167.54930 -468.70422 0.00000 -270.18248 0.00000 DYNA PRESS> 0.00000 -121.99082 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 -396.59326 242.74437 -639.33764 293.99405 DYNA PROP> 21.45873 -394.55974 250.21075 2.03352 570.79788 DYNA INTERN> 85.63995 108.04482 0.00000 30.09949 40.11726 DYNA EXTERN> -166.36190 -471.33436 0.00000 -265.54289 0.00000 DYNA PRESS> 0.00000 -380.53192 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 -397.17426 263.08043 -660.25470 318.62358 DYNA PROP> 20.92860 -394.40373 269.87891 2.77054 295.79414 DYNA INTERN> 83.73087 113.31839 0.00000 30.46846 27.56970 DYNA EXTERN> -175.26898 -471.06298 0.00000 -269.01016 0.00000 DYNA PRESS> 0.00000 -197.19609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97199 OLD TEMPERATURE - 318.6236 NEW TEMPERATURE - 301.0247 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5629091 VELOCITY : 2.00604735E-14 -8.74045633E-15 3.48651491E-03 ANGULAR MOMENTUM : 117.92287 89.305657 1.52002376E-10 KINETIC ENERGY : 2.13769560E-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> 967600 1935.20000 -411.76669 248.48801 -660.25470 300.95031 DYNA PROP> 20.92860 -409.50062 255.28110 2.26607 293.85782 DYNA INTERN> 83.73087 113.31839 0.00000 30.46846 27.56970 DYNA EXTERN> -175.26898 -471.06298 0.00000 -269.01016 0.00000 DYNA PRESS> 0.00000 -195.90522 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 -410.93388 222.30568 -633.23956 269.24022 DYNA PROP> 21.85332 -409.36541 229.92182 1.56847 -28.09503 DYNA INTERN> 79.21117 120.56015 0.00000 34.11018 44.16791 DYNA EXTERN> -171.78309 -471.60297 0.00000 -267.90291 0.00000 DYNA PRESS> 0.00000 18.73002 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 -411.64358 248.93663 -660.58021 301.49365 DYNA PROP> 20.78333 -409.36864 255.90086 2.27494 321.61553 DYNA INTERN> 86.52691 114.08655 0.00000 33.94414 33.50184 DYNA EXTERN> -187.74959 -474.99528 0.00000 -265.89478 0.00000 DYNA PRESS> 0.00000 -214.41035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.64358 248.93663 -660.58021 301.49365 DYNA PROP> 20.78333 -409.09112 255.90086 2.55245 321.61553 DYNA INTERN> 86.52691 114.08655 0.00000 33.94414 33.50184 DYNA EXTERN> -187.74959 -474.99528 0.00000 -265.89478 0.00000 DYNA PRESS> 0.00000 -214.41035 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 -411.44748 251.62355 -663.07103 304.74785 DYNA PROP> 21.50607 -409.42731 258.75946 2.02017 205.79762 DYNA INTERN> 81.92803 108.84929 0.00000 33.85291 35.78508 DYNA EXTERN> -175.47740 -483.23039 0.00000 -264.77854 0.00000 DYNA PRESS> 0.00000 -137.19841 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 -411.63604 231.03157 -642.66762 279.80837 DYNA PROP> 21.20471 -409.15313 238.04485 2.48291 224.77926 DYNA INTERN> 84.95995 117.71287 0.00000 38.60729 32.21820 DYNA EXTERN> -180.32309 -471.51802 0.00000 -264.32480 0.00000 DYNA PRESS> 0.00000 -149.85284 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.84560 248.09619 -650.94179 300.47577 AVER PROP> 21.16062 -400.49337 255.15397 2.35223 265.99228 AVER INTERN> 81.47227 111.41534 0.00000 35.05551 35.40011 AVER EXTERN> -168.99494 -476.41022 0.00000 -268.87986 0.00000 AVER PRESS> 0.00000 -177.32819 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1936.00000 7.19461 9.64215 11.21829 11.67786 FLUC PROP> 0.69963 7.21865 9.42737 0.45119 295.14984 FLUC INTERN> 6.73115 7.10399 0.00000 4.46501 4.16392 FLUC EXTERN> 6.82977 7.56095 0.00000 3.86658 0.00000 FLUC PRESS> 0.00000 196.76656 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.11932216E-02 -2.11932216E-02 E AT STEP 0 : -389.88616 -389.88616 CORR. COEFFICIENT : -0.84752070 -0.84752070 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.63604 231.03157 -642.66762 279.80837 DYNA PROP> 21.20471 -410.40961 238.04485 1.22643 224.77926 DYNA INTERN> 84.95995 117.71287 0.00000 38.60729 32.21820 DYNA EXTERN> -180.32309 -471.51802 0.00000 -264.32480 0.00000 DYNA PRESS> 0.00000 -149.85284 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 -411.74683 255.52535 -667.27217 309.47341 DYNA PROP> 21.09250 -409.16608 262.70846 2.58075 82.01695 DYNA INTERN> 76.60353 112.57847 0.00000 29.09634 40.22797 DYNA EXTERN> -180.99659 -483.01839 0.00000 -261.76350 0.00000 DYNA PRESS> 0.00000 -54.67796 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 -411.54240 250.66742 -662.20982 303.58986 DYNA PROP> 21.58554 -409.00095 257.75049 2.54145 132.17234 DYNA INTERN> 78.09281 115.34172 0.00000 32.83599 34.28567 DYNA EXTERN> -178.87956 -483.70302 0.00000 -260.18344 0.00000 DYNA PRESS> 0.00000 -88.11489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.54240 250.66742 -662.20982 303.58986 DYNA PROP> 21.58554 -408.81738 257.75049 2.72502 132.17234 DYNA INTERN> 78.09281 115.34172 0.00000 32.83599 34.28567 DYNA EXTERN> -178.87956 -483.70302 0.00000 -260.18344 0.00000 DYNA PRESS> 0.00000 -88.11489 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 -411.58211 247.15196 -658.73408 299.33219 DYNA PROP> 21.58000 -409.21770 254.30803 2.36441 298.85197 DYNA INTERN> 84.80608 103.84785 0.00000 30.78261 33.28835 DYNA EXTERN> -167.70646 -479.92254 0.00000 -263.82996 0.00000 DYNA PRESS> 0.00000 -199.23465 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 -411.50203 242.74723 -654.24925 293.99750 DYNA PROP> 21.61621 -409.28600 249.99855 2.21603 272.72100 DYNA INTERN> 91.20256 108.41092 0.00000 32.93602 35.73340 DYNA EXTERN> -181.47146 -475.81701 0.00000 -265.24368 0.00000 DYNA PRESS> 0.00000 -181.81400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.50203 242.74723 -654.24925 293.99750 DYNA PROP> 21.61621 -409.74023 249.99855 1.76180 272.72100 DYNA INTERN> 91.20256 108.41092 0.00000 32.93602 35.73340 DYNA EXTERN> -181.47146 -475.81701 0.00000 -265.24368 0.00000 DYNA PRESS> 0.00000 -181.81400 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 -412.00884 258.39352 -670.40236 312.94714 DYNA PROP> 21.33901 -409.41497 265.41438 2.59387 124.95444 DYNA INTERN> 79.04230 106.55991 0.00000 32.95311 33.71906 DYNA EXTERN> -173.49586 -480.63492 0.00000 -268.54596 0.00000 DYNA PRESS> 0.00000 -83.30296 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 -411.71628 242.51162 -654.22790 293.71215 DYNA PROP> 21.24970 -409.44492 249.64885 2.27136 567.19710 DYNA INTERN> 89.67692 115.00099 0.00000 32.31312 31.85789 DYNA EXTERN> -183.35361 -469.41668 0.00000 -270.30653 0.00000 DYNA PRESS> 0.00000 -378.13140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.71628 242.51162 -654.22790 293.71215 DYNA PROP> 21.24970 -410.06674 249.64885 1.64954 567.19710 DYNA INTERN> 89.67692 115.00099 0.00000 32.31312 31.85789 DYNA EXTERN> -183.35361 -469.41668 0.00000 -270.30653 0.00000 DYNA PRESS> 0.00000 -378.13140 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 -412.18428 253.11749 -665.30176 306.55719 DYNA PROP> 20.97559 -409.43554 259.96729 2.74873 210.66674 DYNA INTERN> 83.45337 109.91186 0.00000 27.19711 38.03860 DYNA EXTERN> -176.67594 -476.10465 0.00000 -271.12212 0.00000 DYNA PRESS> 0.00000 -140.44449 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 -410.99496 223.82462 -634.81958 271.07984 DYNA PROP> 22.85729 -409.54150 231.60965 1.45346 481.41637 DYNA INTERN> 96.72584 121.40212 0.00000 28.74647 39.00113 DYNA EXTERN> -173.05763 -476.14079 0.00000 -271.49671 0.00000 DYNA PRESS> 0.00000 -320.94424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99496 223.82462 -634.81958 271.07984 DYNA PROP> 22.85729 -409.49966 231.60965 1.49529 481.41637 DYNA INTERN> 96.72584 121.40212 0.00000 28.74647 39.00113 DYNA EXTERN> -173.05763 -476.14079 0.00000 -271.49671 0.00000 DYNA PRESS> 0.00000 -320.94424 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 -411.49039 247.59456 -659.08495 299.86823 DYNA PROP> 21.26488 -409.40976 254.69483 2.08063 167.94871 DYNA INTERN> 84.73731 103.64769 0.00000 27.01786 34.51245 DYNA EXTERN> -161.66959 -475.99732 0.00000 -271.33335 0.00000 DYNA PRESS> 0.00000 -111.96581 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 -410.95399 233.95170 -644.90569 283.34501 DYNA PROP> 21.84891 -409.39276 241.37465 1.56123 317.71380 DYNA INTERN> 92.39509 114.38314 0.00000 29.66612 39.99458 DYNA EXTERN> -164.02164 -486.84341 0.00000 -270.47958 0.00000 DYNA PRESS> 0.00000 -211.80920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.67027 244.19061 -655.86088 295.74562 AVER PROP> 21.30471 -409.29739 251.30988 2.37288 261.77600 AVER INTERN> 82.58054 110.75172 0.00000 33.14340 35.71280 AVER EXTERN> -172.99833 -478.25655 0.00000 -266.79448 0.00000 AVER PRESS> 0.00000 -174.51734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1938.00000 0.41842 8.80401 9.05095 10.66277 FLUC PROP> 0.68732 0.16447 8.56687 0.42905 267.77015 FLUC INTERN> 6.84769 7.26157 0.00000 3.38674 3.79421 FLUC EXTERN> 8.05693 6.33452 0.00000 4.03378 0.00000 FLUC PRESS> 0.00000 178.51343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.29477904E-04 -4.29477904E-04 E AT STEP 0 : -409.08244 -409.08244 CORR. COEFFICIENT : -0.75381268 -0.75381268 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.95399 233.95170 -644.90569 283.34501 DYNA PROP> 21.84891 -409.13525 241.37465 1.81874 317.71380 DYNA INTERN> 92.39509 114.38314 0.00000 29.66612 39.99458 DYNA EXTERN> -164.02164 -486.84341 0.00000 -270.47958 0.00000 DYNA PRESS> 0.00000 -211.80920 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 -410.83923 234.81860 -645.65784 284.39493 DYNA PROP> 21.54930 -409.29705 242.02566 1.54219 544.75729 DYNA INTERN> 84.17005 117.56224 0.00000 36.84724 35.72620 DYNA EXTERN> -173.79557 -477.18149 0.00000 -268.98651 0.00000 DYNA PRESS> 0.00000 -363.17153 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 -410.95397 230.16657 -641.12055 278.76074 DYNA PROP> 20.91517 -408.96987 237.13065 1.98410 28.50532 DYNA INTERN> 74.22462 121.82215 0.00000 30.66132 41.14544 DYNA EXTERN> -157.19360 -490.89947 0.00000 -260.88102 0.00000 DYNA PRESS> 0.00000 -19.00354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.95397 230.16657 -641.12055 278.76074 DYNA PROP> 20.91517 -406.69975 237.13065 4.25422 28.50532 DYNA INTERN> 74.22462 121.82215 0.00000 30.66132 41.14544 DYNA EXTERN> -157.19360 -490.89947 0.00000 -260.88102 0.00000 DYNA PRESS> 0.00000 -19.00354 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 -411.09349 239.96626 -651.05975 290.62940 DYNA PROP> 21.67927 -409.16337 247.09667 1.93012 338.81818 DYNA INTERN> 86.81201 107.49029 0.00000 34.93650 35.22618 DYNA EXTERN> -170.21545 -480.19409 0.00000 -265.11517 0.00000 DYNA PRESS> 0.00000 -225.87879 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 -410.99393 233.17648 -644.17041 282.40612 DYNA PROP> 21.43875 -409.21019 240.63335 1.78375 166.13662 DYNA INTERN> 83.38580 114.55683 0.00000 26.20383 41.76424 DYNA EXTERN> -172.53177 -471.44998 0.00000 -266.09937 0.00000 DYNA PRESS> 0.00000 -110.75775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99393 233.17648 -644.17041 282.40612 DYNA PROP> 21.43875 -406.06204 240.63335 4.93189 166.13662 DYNA INTERN> 83.38580 114.55683 0.00000 26.20383 41.76424 DYNA EXTERN> -172.53177 -471.44998 0.00000 -266.09937 0.00000 DYNA PRESS> 0.00000 -110.75775 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 -411.64272 243.91194 -655.55467 295.40812 DYNA PROP> 21.94095 -409.44359 251.12300 2.19914 491.77195 DYNA INTERN> 90.38896 99.42969 0.00000 29.34076 40.29587 DYNA EXTERN> -167.19386 -479.43720 0.00000 -268.37889 0.00000 DYNA PRESS> 0.00000 -327.84796 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 -411.79800 244.34546 -656.14347 295.93317 DYNA PROP> 21.20782 -409.51015 251.35843 2.28786 107.83412 DYNA INTERN> 80.98292 121.71167 0.00000 33.68724 35.04323 DYNA EXTERN> -174.27795 -484.32553 0.00000 -268.96505 0.00000 DYNA PRESS> 0.00000 -71.88941 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> 969600 1939.20000 -411.79800 244.34546 -656.14347 295.93317 DYNA PROP> 21.20782 -412.45064 251.35843 -0.65264 107.83412 DYNA INTERN> 80.98292 121.71167 0.00000 33.68724 35.04323 DYNA EXTERN> -174.27795 -484.32553 0.00000 -268.96505 0.00000 DYNA PRESS> 0.00000 -71.88941 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 -411.37008 237.15851 -648.52859 287.22886 DYNA PROP> 21.38006 -409.41952 244.67982 1.95056 80.55194 DYNA INTERN> 80.75846 127.79852 0.00000 30.10010 33.37329 DYNA EXTERN> -172.67260 -481.56503 0.00000 -266.32132 0.00000 DYNA PRESS> 0.00000 -53.70129 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 -412.32005 254.95239 -667.27244 308.77950 DYNA PROP> 20.65989 -409.32854 261.68507 2.99151 639.01845 DYNA INTERN> 84.70609 96.23686 0.00000 27.07967 42.68998 DYNA EXTERN> -170.86166 -484.64621 0.00000 -262.47716 0.00000 DYNA PRESS> 0.00000 -426.01230 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -412.32005 254.95239 -667.27244 308.77950 DYNA PROP> 20.65989 -411.68755 261.68507 0.63250 639.01845 DYNA INTERN> 84.70609 96.23686 0.00000 27.07967 42.68998 DYNA EXTERN> -170.86166 -484.64621 0.00000 -262.47716 0.00000 DYNA PRESS> 0.00000 -426.01230 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 -411.36805 245.62074 -656.98879 297.47768 DYNA PROP> 21.77508 -409.28158 253.13881 2.08647 525.66912 DYNA INTERN> 88.51013 104.62401 0.00000 33.28408 36.70485 DYNA EXTERN> -173.84059 -484.41382 0.00000 -261.85743 0.00000 DYNA PRESS> 0.00000 -350.44608 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 -411.61219 248.04994 -659.66214 300.41976 DYNA PROP> 21.61955 -408.97274 255.13762 2.63945 380.54662 DYNA INTERN> 85.66910 112.13503 0.00000 32.34961 33.95142 DYNA EXTERN> -166.42750 -498.69803 0.00000 -258.64176 0.00000 DYNA PRESS> 0.00000 -253.69775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.58514 244.59064 -656.17578 296.23011 AVER PROP> 20.92786 -409.26638 251.54471 2.31876 230.14126 AVER INTERN> 80.73753 112.64921 0.00000 31.93624 36.67470 AVER EXTERN> -172.83024 -480.03094 0.00000 -265.31227 0.00000 AVER PRESS> 0.00000 -153.42751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1940.00000 0.39418 8.29114 8.53289 10.04162 FLUC PROP> 0.62776 0.16192 8.12663 0.37584 291.97670 FLUC INTERN> 5.89963 7.52836 0.00000 3.31854 4.28314 FLUC EXTERN> 6.18635 7.85116 0.00000 3.48804 0.00000 FLUC PRESS> 0.00000 194.65113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.65919265E-04 -1.65919265E-04 E AT STEP 0 : -409.18333 -409.18333 CORR. COEFFICIENT : -0.29581362 -0.29581362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.61219 248.04994 -659.66214 300.41976 DYNA PROP> 21.61955 -408.67721 255.13762 2.93499 380.54662 DYNA INTERN> 85.66910 112.13503 0.00000 32.34961 33.95142 DYNA EXTERN> -166.42750 -498.69803 0.00000 -258.64176 0.00000 DYNA PRESS> 0.00000 -253.69775 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 -411.56532 241.18470 -652.75002 292.10508 DYNA PROP> 21.78058 -409.29131 248.33481 2.27401 11.54785 DYNA INTERN> 95.14151 95.56825 0.00000 39.82570 34.07115 DYNA EXTERN> -177.24658 -475.39411 0.00000 -264.71593 0.00000 DYNA PRESS> 0.00000 -7.69856 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 -411.26102 237.40706 -648.66808 287.52989 DYNA PROP> 21.94331 -409.37491 245.14358 1.88611 -383.02732 DYNA INTERN> 81.91817 111.41955 0.00000 36.88537 39.82555 DYNA EXTERN> -168.02136 -486.05972 0.00000 -264.63564 0.00000 DYNA PRESS> 0.00000 255.35155 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.26102 237.40706 -648.66808 287.52989 DYNA PROP> 21.94331 -411.51542 245.14358 -0.25440 -383.02732 DYNA INTERN> 81.91817 111.41955 0.00000 36.88537 39.82555 DYNA EXTERN> -168.02136 -486.05972 0.00000 -264.63564 0.00000 DYNA PRESS> 0.00000 255.35155 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 -411.97017 253.18161 -665.15178 306.63485 DYNA PROP> 20.86535 -409.34414 260.20197 2.62603 808.64332 DYNA INTERN> 81.11199 109.72096 0.00000 36.41478 33.09457 DYNA EXTERN> -179.77248 -479.45759 0.00000 -266.26401 0.00000 DYNA PRESS> 0.00000 -539.09555 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 -411.89288 245.16367 -657.05655 296.92412 DYNA PROP> 20.94955 -409.47777 252.20339 2.41511 228.35252 DYNA INTERN> 76.69675 123.73006 0.00000 32.17093 30.47903 DYNA EXTERN> -186.30044 -465.41110 0.00000 -268.42177 0.00000 DYNA PRESS> 0.00000 -152.23501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.89288 245.16367 -657.05655 296.92412 DYNA PROP> 20.94955 -411.82262 252.20339 0.07026 228.35252 DYNA INTERN> 76.69675 123.73006 0.00000 32.17093 30.47903 DYNA EXTERN> -186.30044 -465.41110 0.00000 -268.42177 0.00000 DYNA PRESS> 0.00000 -152.23501 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 -411.52528 245.14949 -656.67477 296.90694 DYNA PROP> 20.76775 -409.35759 252.25376 2.16769 70.34800 DYNA INTERN> 75.86409 115.30900 0.00000 34.41067 41.34899 DYNA EXTERN> -176.46702 -476.60764 0.00000 -270.53285 0.00000 DYNA PRESS> 0.00000 -46.89867 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 -411.53949 247.34958 -658.88907 299.57153 DYNA PROP> 21.11934 -409.53833 254.53737 2.00116 242.98937 DYNA INTERN> 83.60785 121.51823 0.00000 24.56374 33.68168 DYNA EXTERN> -177.10646 -475.49955 0.00000 -269.65456 0.00000 DYNA PRESS> 0.00000 -161.99291 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.53949 247.34958 -658.88907 299.57153 DYNA PROP> 21.11934 -411.63176 254.53737 -0.09227 242.98937 DYNA INTERN> 83.60785 121.51823 0.00000 24.56374 33.68168 DYNA EXTERN> -177.10646 -475.49955 0.00000 -269.65456 0.00000 DYNA PRESS> 0.00000 -161.99291 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 -411.95992 242.63109 -654.59101 293.85684 DYNA PROP> 20.03874 -409.32840 249.15148 2.63153 425.81036 DYNA INTERN> 79.58338 112.54727 0.00000 32.73822 35.24959 DYNA EXTERN> -168.37793 -473.08616 0.00000 -273.24540 0.00000 DYNA PRESS> 0.00000 -283.87357 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 -411.23623 247.48651 -658.72274 299.73737 DYNA PROP> 20.89963 -409.20290 254.36878 2.03333 346.14328 DYNA INTERN> 79.82746 106.98828 0.00000 31.06786 36.99425 DYNA EXTERN> -159.87896 -489.02524 0.00000 -264.69639 0.00000 DYNA PRESS> 0.00000 -230.76218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.23623 247.48651 -658.72274 299.73737 DYNA PROP> 20.89963 -408.37974 254.36878 2.85650 346.14328 DYNA INTERN> 79.82746 106.98828 0.00000 31.06786 36.99425 DYNA EXTERN> -159.87896 -489.02524 0.00000 -264.69639 0.00000 DYNA PRESS> 0.00000 -230.76218 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 -412.01953 250.15789 -662.17742 302.97275 DYNA PROP> 19.93571 -409.18426 256.56323 2.83527 604.41566 DYNA INTERN> 70.03646 115.36046 0.00000 23.87200 40.08911 DYNA EXTERN> -156.84009 -491.60132 0.00000 -263.09405 0.00000 DYNA PRESS> 0.00000 -402.94377 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 -410.61400 251.04805 -661.66205 304.05085 DYNA PROP> 21.69083 -409.18405 258.78107 1.42995 -259.77060 DYNA INTERN> 81.02444 112.25211 0.00000 26.87092 33.70545 DYNA EXTERN> -165.28751 -491.50608 0.00000 -258.72137 0.00000 DYNA PRESS> 0.00000 173.18040 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.65182 245.53152 -657.18334 297.36963 AVER PROP> 21.01432 -409.31509 252.54233 2.33673 263.76645 AVER INTERN> 81.26920 111.38218 0.00000 31.75701 37.56312 AVER EXTERN> -170.93548 -481.64104 0.00000 -266.57832 0.00000 AVER PRESS> 0.00000 -175.84430 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1942.00000 0.37054 8.52071 8.74070 10.31966 FLUC PROP> 0.61994 0.11740 8.29901 0.37929 301.59359 FLUC INTERN> 6.75340 7.42142 0.00000 3.82037 4.30809 FLUC EXTERN> 7.52158 6.58747 0.00000 3.60484 0.00000 FLUC PRESS> 0.00000 201.06239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.52585355E-05 4.52585355E-05 E AT STEP 0 : -409.33774 -409.33774 CORR. COEFFICIENT : 0.11128156 0.11128156 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.61400 251.04805 -661.66205 304.05085 DYNA PROP> 21.69083 -406.43296 258.78107 4.18104 -259.77060 DYNA INTERN> 81.02444 112.25211 0.00000 26.87092 33.70545 DYNA EXTERN> -165.28751 -491.50608 0.00000 -258.72137 0.00000 DYNA PRESS> 0.00000 173.18040 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 -411.24888 244.38590 -655.63478 295.98214 DYNA PROP> 20.56726 -409.01482 251.34009 2.23406 58.46278 DYNA INTERN> 83.80292 111.34912 0.00000 31.09979 38.73424 DYNA EXTERN> -168.58968 -492.78761 0.00000 -259.24357 0.00000 DYNA PRESS> 0.00000 -38.97519 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 -411.71468 261.90822 -673.62290 317.20388 DYNA PROP> 19.81060 -408.67911 268.11118 3.03557 633.17859 DYNA INTERN> 79.57634 106.06902 0.00000 33.98093 34.92231 DYNA EXTERN> -187.29154 -484.07071 0.00000 -256.80926 0.00000 DYNA PRESS> 0.00000 -422.11906 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.71468 261.90822 -673.62290 317.20388 DYNA PROP> 19.81060 -409.40727 268.11118 2.30741 633.17859 DYNA INTERN> 79.57634 106.06902 0.00000 33.98093 34.92231 DYNA EXTERN> -187.29154 -484.07071 0.00000 -256.80926 0.00000 DYNA PRESS> 0.00000 -422.11906 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 -411.07575 252.90310 -663.97885 306.29755 DYNA PROP> 21.14388 -408.76902 259.76514 2.30673 404.87352 DYNA INTERN> 75.75318 118.90121 0.00000 36.03297 33.85220 DYNA EXTERN> -183.98218 -483.55870 0.00000 -260.97753 0.00000 DYNA PRESS> 0.00000 -269.91568 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 -411.39802 245.49315 -656.89117 297.32315 DYNA PROP> 20.35273 -408.97789 252.12204 2.42013 18.32797 DYNA INTERN> 71.76771 111.48423 0.00000 31.63496 40.84943 DYNA EXTERN> -167.22979 -483.19218 0.00000 -262.20553 0.00000 DYNA PRESS> 0.00000 -12.21864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.39802 245.49315 -656.89117 297.32315 DYNA PROP> 20.35273 -409.20313 252.12204 2.19489 18.32797 DYNA INTERN> 71.76771 111.48423 0.00000 31.63496 40.84943 DYNA EXTERN> -167.22979 -483.19218 0.00000 -262.20553 0.00000 DYNA PRESS> 0.00000 -12.21864 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 -411.50436 238.27365 -649.77801 288.57943 DYNA PROP> 20.74494 -409.10441 245.10475 2.39996 410.59573 DYNA INTERN> 82.54615 100.89704 0.00000 31.45836 40.10970 DYNA EXTERN> -171.01641 -470.92535 0.00000 -262.84749 0.00000 DYNA PRESS> 0.00000 -273.73049 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 -411.40572 235.24086 -646.64658 284.90634 DYNA PROP> 21.11276 -409.25525 242.10764 2.15047 -88.55775 DYNA INTERN> 78.06311 106.98460 0.00000 34.64230 35.73329 DYNA EXTERN> -181.61352 -451.54740 0.00000 -268.90896 0.00000 DYNA PRESS> 0.00000 59.03850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.40572 235.24086 -646.64658 284.90634 DYNA PROP> 21.11276 -408.68713 242.10764 2.71860 -88.55775 DYNA INTERN> 78.06311 106.98460 0.00000 34.64230 35.73329 DYNA EXTERN> -181.61352 -451.54740 0.00000 -268.90896 0.00000 DYNA PRESS> 0.00000 59.03850 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 -411.42826 244.47114 -655.89939 296.08537 DYNA PROP> 20.75592 -409.20099 251.28616 2.22727 309.60556 DYNA INTERN> 84.32122 111.74509 0.00000 27.48570 36.13233 DYNA EXTERN> -174.29886 -476.31829 0.00000 -264.96660 0.00000 DYNA PRESS> 0.00000 -206.40371 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 -411.70570 240.48672 -652.19243 291.25974 DYNA PROP> 20.51196 -409.11069 246.93490 2.59501 57.65712 DYNA INTERN> 78.71392 118.93459 0.00000 23.94781 30.72285 DYNA EXTERN> -176.38227 -463.32596 0.00000 -264.80337 0.00000 DYNA PRESS> 0.00000 -38.43808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.70570 240.48672 -652.19243 291.25974 DYNA PROP> 20.51196 -411.11244 246.93490 0.59326 57.65712 DYNA INTERN> 78.71392 118.93459 0.00000 23.94781 30.72285 DYNA EXTERN> -176.38227 -463.32596 0.00000 -264.80337 0.00000 DYNA PRESS> 0.00000 -38.43808 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 -411.53278 245.51202 -657.04481 297.34602 DYNA PROP> 20.74363 -409.09938 252.02272 2.43340 610.52754 DYNA INTERN> 86.91323 103.96158 0.00000 29.72429 38.62061 DYNA EXTERN> -173.28344 -479.74952 0.00000 -263.23155 0.00000 DYNA PRESS> 0.00000 -407.01836 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 -411.48546 248.61812 -660.10359 301.10789 DYNA PROP> 20.56205 -408.99332 254.89088 2.49215 382.10812 DYNA INTERN> 81.32258 96.25792 0.00000 42.13466 35.85110 DYNA EXTERN> -168.95712 -485.15968 0.00000 -261.55305 0.00000 DYNA PRESS> 0.00000 -254.73875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.30469 244.34924 -655.65393 295.93774 AVER PROP> 20.80632 -409.04200 251.13503 2.26269 260.30578 AVER INTERN> 79.75290 110.00596 0.00000 32.35954 37.60067 AVER EXTERN> -175.05375 -477.75101 0.00000 -262.56824 0.00000 AVER PRESS> 0.00000 -173.53718 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1944.00000 0.40104 8.54188 8.72924 10.34529 FLUC PROP> 0.63515 0.15910 8.33727 0.40619 316.82381 FLUC INTERN> 6.56221 6.73968 0.00000 3.76658 4.43910 FLUC EXTERN> 6.20172 10.64829 0.00000 3.42288 0.00000 FLUC PRESS> 0.00000 211.21587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.41981730E-04 -2.41981730E-04 E AT STEP 0 : -408.92089 -408.92089 CORR. COEFFICIENT : -0.43906900 -0.43906900 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.48546 248.61812 -660.10359 301.10789 DYNA PROP> 20.56205 -407.83505 254.89088 3.65041 382.10812 DYNA INTERN> 81.32258 96.25792 0.00000 42.13466 35.85110 DYNA EXTERN> -168.95712 -485.15968 0.00000 -261.55305 0.00000 DYNA PRESS> 0.00000 -254.73875 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 -411.48572 240.45243 -651.93815 291.21821 DYNA PROP> 20.23025 -409.03828 246.60217 2.44744 -92.88822 DYNA INTERN> 76.28805 115.10587 0.00000 32.04420 37.29723 DYNA EXTERN> -170.90047 -480.58851 0.00000 -261.18452 0.00000 DYNA PRESS> 0.00000 61.92548 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 -411.94081 261.11250 -673.05331 316.24016 DYNA PROP> 20.07356 -409.19602 267.15805 2.74479 404.48135 DYNA INTERN> 70.59052 98.35095 0.00000 28.01213 38.57684 DYNA EXTERN> -169.13171 -476.59786 0.00000 -262.85417 0.00000 DYNA PRESS> 0.00000 -269.65424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.94081 261.11250 -673.05331 316.24016 DYNA PROP> 20.07356 -411.64703 267.15805 0.29378 404.48135 DYNA INTERN> 70.59052 98.35095 0.00000 28.01213 38.57684 DYNA EXTERN> -169.13171 -476.59786 0.00000 -262.85417 0.00000 DYNA PRESS> 0.00000 -269.65424 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 -411.06280 245.13996 -656.20276 296.89540 DYNA PROP> 21.07161 -409.08088 251.80668 1.98192 341.62158 DYNA INTERN> 84.39272 103.86931 0.00000 33.36918 38.88305 DYNA EXTERN> -179.92734 -472.37553 0.00000 -264.41415 0.00000 DYNA PRESS> 0.00000 -227.74772 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 -411.14700 239.19533 -650.34233 289.69570 DYNA PROP> 20.73719 -409.09501 245.77744 2.05199 494.59035 DYNA INTERN> 77.27146 101.86427 0.00000 46.78168 37.94549 DYNA EXTERN> -183.47700 -471.46565 0.00000 -259.26258 0.00000 DYNA PRESS> 0.00000 -329.72690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.14700 239.19533 -650.34233 289.69570 DYNA PROP> 20.73719 -407.76849 245.77744 3.37850 494.59035 DYNA INTERN> 77.27146 101.86427 0.00000 46.78168 37.94549 DYNA EXTERN> -183.47700 -471.46565 0.00000 -259.26258 0.00000 DYNA PRESS> 0.00000 -329.72690 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 -410.99098 246.09456 -657.08553 298.05154 DYNA PROP> 20.53307 -409.13322 252.77827 1.85775 -87.84374 DYNA INTERN> 75.29638 109.99440 0.00000 36.71086 33.84303 DYNA EXTERN> -168.83515 -484.14760 0.00000 -259.94745 0.00000 DYNA PRESS> 0.00000 58.56249 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 -411.42264 244.40484 -655.82748 296.00508 DYNA PROP> 20.62545 -409.20793 251.02160 2.21471 291.59378 DYNA INTERN> 75.73575 103.72841 0.00000 39.75795 36.58149 DYNA EXTERN> -173.14921 -477.51448 0.00000 -260.96739 0.00000 DYNA PRESS> 0.00000 -194.39586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.42264 244.40484 -655.82748 296.00508 DYNA PROP> 20.62545 -410.46355 251.02160 0.95909 291.59378 DYNA INTERN> 75.73575 103.72841 0.00000 39.75795 36.58149 DYNA EXTERN> -173.14921 -477.51448 0.00000 -260.96739 0.00000 DYNA PRESS> 0.00000 -194.39586 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 -411.71773 256.55567 -668.27340 310.72126 DYNA PROP> 20.34819 -408.97247 262.80109 2.74526 938.85785 DYNA INTERN> 78.14536 100.32633 0.00000 32.39766 38.65919 DYNA EXTERN> -186.29133 -468.33187 0.00000 -263.17874 0.00000 DYNA PRESS> 0.00000 -625.90523 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 -411.60226 246.93466 -658.53692 299.06900 DYNA PROP> 20.38632 -409.05967 253.30572 2.54259 424.43101 DYNA INTERN> 73.29690 102.41550 0.00000 36.81175 38.01226 DYNA EXTERN> -157.89366 -488.30246 0.00000 -262.87721 0.00000 DYNA PRESS> 0.00000 -282.95401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.60226 246.93466 -658.53692 299.06900 DYNA PROP> 20.38632 -410.65999 253.30572 0.94227 424.43101 DYNA INTERN> 73.29690 102.41550 0.00000 36.81175 38.01226 DYNA EXTERN> -157.89366 -488.30246 0.00000 -262.87721 0.00000 DYNA PRESS> 0.00000 -282.95401 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 -410.54946 232.76133 -643.31079 281.90332 DYNA PROP> 21.44772 -409.08627 240.03381 1.46319 -139.40986 DYNA INTERN> 80.73476 110.24414 0.00000 24.40588 54.10691 DYNA EXTERN> -184.44843 -468.06987 0.00000 -260.28419 0.00000 DYNA PRESS> 0.00000 92.93991 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 -411.67769 249.56160 -661.23929 302.25056 DYNA PROP> 19.67154 -409.03816 255.84853 2.63953 -14.00915 DYNA INTERN> 79.68817 102.62148 0.00000 39.09826 32.56205 DYNA EXTERN> -183.97189 -466.65921 0.00000 -264.57816 0.00000 DYNA PRESS> 0.00000 9.33944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.29102 243.79034 -655.08136 295.26084 AVER PROP> 20.61536 -409.09852 250.36945 2.19251 240.30317 AVER INTERN> 77.85108 107.00694 0.00000 34.27256 38.13968 AVER EXTERN> -173.57650 -476.92861 0.00000 -261.84651 0.00000 AVER PRESS> 0.00000 -160.20211 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1946.00000 0.41220 8.49723 8.76503 10.29122 FLUC PROP> 0.70600 0.08266 8.23959 0.44403 261.55308 FLUC INTERN> 6.23759 7.66073 0.00000 5.11667 4.64099 FLUC EXTERN> 6.79726 5.87203 0.00000 2.26039 0.00000 FLUC PRESS> 0.00000 174.36872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74527582E-05 3.74527582E-05 E AT STEP 0 : -409.11726 -409.11726 CORR. COEFFICIENT : 0.13080422 0.13080422 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.67769 249.56160 -661.23929 302.25056 DYNA PROP> 19.67154 -409.78967 255.84853 1.88802 -14.00915 DYNA INTERN> 79.68817 102.62148 0.00000 39.09826 32.56205 DYNA EXTERN> -183.97189 -466.65921 0.00000 -264.57816 0.00000 DYNA PRESS> 0.00000 9.33944 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 -410.67256 224.64065 -635.31321 272.06815 DYNA PROP> 21.61210 -409.13869 231.91994 1.53386 118.69052 DYNA INTERN> 79.31689 117.22543 0.00000 40.83775 35.19451 DYNA EXTERN> -163.99784 -483.35116 0.00000 -260.53880 0.00000 DYNA PRESS> 0.00000 -79.12701 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 -411.68620 245.28318 -656.96937 297.06886 DYNA PROP> 20.31933 -409.07902 251.78834 2.60718 323.00627 DYNA INTERN> 69.46700 101.84345 0.00000 37.85873 47.47108 DYNA EXTERN> -167.87737 -483.02377 0.00000 -262.70849 0.00000 DYNA PRESS> 0.00000 -215.33751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.68620 245.28318 -656.96937 297.06886 DYNA PROP> 20.31933 -407.42104 251.78834 4.26516 323.00627 DYNA INTERN> 69.46700 101.84345 0.00000 37.85873 47.47108 DYNA EXTERN> -167.87737 -483.02377 0.00000 -262.70849 0.00000 DYNA PRESS> 0.00000 -215.33751 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 -411.76055 243.64636 -655.40691 295.08646 DYNA PROP> 20.34361 -409.34001 250.01796 2.42054 1030.64350 DYNA INTERN> 78.62779 104.54816 0.00000 34.65184 42.48391 DYNA EXTERN> -174.54555 -474.14094 0.00000 -267.03212 0.00000 DYNA PRESS> 0.00000 -687.09567 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 -411.50827 246.87275 -658.38102 298.99403 DYNA PROP> 20.87702 -409.25967 253.44753 2.24861 755.84562 DYNA INTERN> 81.42034 109.82176 0.00000 36.51817 28.20747 DYNA EXTERN> -178.97646 -472.79389 0.00000 -262.57840 0.00000 DYNA PRESS> 0.00000 -503.89708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.50827 246.87275 -658.38102 298.99403 DYNA PROP> 20.87702 -408.19191 253.44753 3.31636 755.84562 DYNA INTERN> 81.42034 109.82176 0.00000 36.51817 28.20747 DYNA EXTERN> -178.97646 -472.79389 0.00000 -262.57840 0.00000 DYNA PRESS> 0.00000 -503.89708 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 -410.99935 228.29801 -639.29736 276.49768 DYNA PROP> 21.53943 -409.34050 235.36212 1.65884 459.44205 DYNA INTERN> 85.38251 110.05635 0.00000 34.75065 42.11811 DYNA EXTERN> -184.59552 -460.90725 0.00000 -266.10221 0.00000 DYNA PRESS> 0.00000 -306.29470 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 -411.82698 265.53175 -677.35873 321.59243 DYNA PROP> 19.96144 -409.11277 271.67261 2.71421 530.45637 DYNA INTERN> 71.57457 103.58356 0.00000 35.79541 39.83919 DYNA EXTERN> -180.45247 -484.17675 0.00000 -263.52224 0.00000 DYNA PRESS> 0.00000 -353.63758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.82698 265.53175 -677.35873 321.59243 DYNA PROP> 19.96144 -411.06573 271.67261 0.76125 530.45637 DYNA INTERN> 71.57457 103.58356 0.00000 35.79541 39.83919 DYNA EXTERN> -180.45247 -484.17675 0.00000 -263.52224 0.00000 DYNA PRESS> 0.00000 -353.63758 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 -411.46900 248.63025 -660.09925 301.12258 DYNA PROP> 20.67174 -409.00765 255.03324 2.46135 227.68718 DYNA INTERN> 81.72881 108.67528 0.00000 31.97956 32.86659 DYNA EXTERN> -159.58166 -496.16367 0.00000 -259.60415 0.00000 DYNA PRESS> 0.00000 -151.79146 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 -411.59973 254.81522 -666.41496 308.61337 DYNA PROP> 20.24309 -408.92880 261.21565 2.67093 90.79146 DYNA INTERN> 76.79461 105.70544 0.00000 27.18562 38.97853 DYNA EXTERN> -168.80572 -486.57636 0.00000 -259.69707 0.00000 DYNA PRESS> 0.00000 -60.52764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.59973 254.81522 -666.41496 308.61337 DYNA PROP> 20.24309 -412.39974 261.21565 -0.80000 90.79146 DYNA INTERN> 76.79461 105.70544 0.00000 27.18562 38.97853 DYNA EXTERN> -168.80572 -486.57636 0.00000 -259.69707 0.00000 DYNA PRESS> 0.00000 -60.52764 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 -411.63947 242.50142 -654.14089 293.69980 DYNA PROP> 20.63250 -408.87202 248.89356 2.76745 444.22558 DYNA INTERN> 86.79363 111.17035 0.00000 35.12641 35.36440 DYNA EXTERN> -177.76487 -488.78567 0.00000 -256.04515 0.00000 DYNA PRESS> 0.00000 -296.15039 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 -411.51030 253.35981 -664.87011 306.85068 DYNA PROP> 21.06717 -409.11502 260.15736 2.39528 64.10135 DYNA INTERN> 74.47005 105.55508 0.00000 35.84633 39.26605 DYNA EXTERN> -172.03756 -489.72801 0.00000 -258.24205 0.00000 DYNA PRESS> 0.00000 -42.73423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.33734 243.61980 -654.95714 295.05430 AVER PROP> 20.83130 -409.10919 250.30662 2.22815 239.22927 AVER INTERN> 79.26485 106.62698 0.00000 35.68000 37.10689 AVER EXTERN> -172.97983 -478.72223 0.00000 -261.93381 0.00000 AVER PRESS> 0.00000 -159.48618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1948.00000 0.38736 8.81790 9.01618 10.67959 FLUC PROP> 0.62872 0.13529 8.61499 0.40301 270.36187 FLUC INTERN> 5.99940 6.37012 0.00000 3.58502 4.25092 FLUC EXTERN> 6.40642 9.00302 0.00000 2.86309 0.00000 FLUC PRESS> 0.00000 180.24124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.58761380E-04 2.58761380E-04 E AT STEP 0 : -409.23870 -409.23870 CORR. COEFFICIENT : 0.55214536 0.55214536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.51030 253.35981 -664.87011 306.85068 DYNA PROP> 21.06717 -411.14196 260.15736 0.36834 64.10135 DYNA INTERN> 74.47005 105.55508 0.00000 35.84633 39.26605 DYNA EXTERN> -172.03756 -489.72801 0.00000 -258.24205 0.00000 DYNA PRESS> 0.00000 -42.73423 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 -411.18244 239.13020 -650.31264 289.61682 DYNA PROP> 20.94512 -409.13194 246.23547 2.05050 -235.76031 DYNA INTERN> 73.98718 109.91374 0.00000 42.46621 37.10003 DYNA EXTERN> -173.87677 -475.70698 0.00000 -264.19604 0.00000 DYNA PRESS> 0.00000 157.17354 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 -411.33963 238.90375 -650.24337 289.34256 DYNA PROP> 21.57685 -409.15008 246.05436 2.18954 371.05309 DYNA INTERN> 83.04434 109.48757 0.00000 35.45005 34.08572 DYNA EXTERN> -179.56570 -469.25186 0.00000 -263.49349 0.00000 DYNA PRESS> 0.00000 -247.36872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.33963 238.90375 -650.24337 289.34256 DYNA PROP> 21.57685 -409.86973 246.05436 1.46990 371.05309 DYNA INTERN> 83.04434 109.48757 0.00000 35.45005 34.08572 DYNA EXTERN> -179.56570 -469.25186 0.00000 -263.49349 0.00000 DYNA PRESS> 0.00000 -247.36872 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 -410.62417 221.39914 -632.02331 268.14227 DYNA PROP> 22.53708 -409.18912 229.25108 1.43505 217.65009 DYNA INTERN> 93.30111 108.34929 0.00000 36.65026 43.79310 DYNA EXTERN> -172.28972 -481.05572 0.00000 -260.77162 0.00000 DYNA PRESS> 0.00000 -145.10006 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 -411.82779 260.53152 -672.35931 315.53652 DYNA PROP> 20.79608 -409.06787 267.17950 2.75992 225.39903 DYNA INTERN> 84.09909 98.83914 0.00000 27.16707 38.86563 DYNA EXTERN> -174.25788 -486.15367 0.00000 -260.91869 0.00000 DYNA PRESS> 0.00000 -150.26602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.82779 260.53152 -672.35931 315.53652 DYNA PROP> 20.79608 -408.54123 267.17950 3.28656 225.39903 DYNA INTERN> 84.09909 98.83914 0.00000 27.16707 38.86563 DYNA EXTERN> -174.25788 -486.15367 0.00000 -260.91869 0.00000 DYNA PRESS> 0.00000 -150.26602 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 -411.27278 241.34206 -652.61484 292.29567 DYNA PROP> 21.92520 -409.16546 248.48954 2.10733 52.33516 DYNA INTERN> 87.25563 107.23059 0.00000 36.58697 36.45039 DYNA EXTERN> -171.10845 -485.84759 0.00000 -263.18239 0.00000 DYNA PRESS> 0.00000 -34.89011 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 -411.46934 254.32968 -665.79902 308.02531 DYNA PROP> 21.19728 -409.08005 261.22122 2.38929 208.13739 DYNA INTERN> 78.87103 109.21545 0.00000 29.20247 34.27002 DYNA EXTERN> -166.44780 -488.03696 0.00000 -262.87323 0.00000 DYNA PRESS> 0.00000 -138.75826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.46934 254.32968 -665.79902 308.02531 DYNA PROP> 21.19728 -406.56973 261.22122 4.89960 208.13739 DYNA INTERN> 78.87103 109.21545 0.00000 29.20247 34.27002 DYNA EXTERN> -166.44780 -488.03696 0.00000 -262.87323 0.00000 DYNA PRESS> 0.00000 -138.75826 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 -411.34119 234.99237 -646.33357 284.60539 DYNA PROP> 20.90206 -408.97651 241.93436 2.36469 299.31520 DYNA INTERN> 74.77136 114.86755 0.00000 36.65507 40.12634 DYNA EXTERN> -175.37226 -474.50596 0.00000 -262.87567 0.00000 DYNA PRESS> 0.00000 -199.54347 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 -411.38256 247.65292 -659.03548 299.93891 DYNA PROP> 20.62305 -409.02347 254.35068 2.35909 217.52031 DYNA INTERN> 79.30713 104.11846 0.00000 37.63040 35.86838 DYNA EXTERN> -173.69800 -480.32638 0.00000 -261.93547 0.00000 DYNA PRESS> 0.00000 -145.01354 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.38256 247.65292 -659.03548 299.93891 DYNA PROP> 20.62305 -408.61485 254.35068 2.76771 217.52031 DYNA INTERN> 79.30713 104.11846 0.00000 37.63040 35.86838 DYNA EXTERN> -173.69800 -480.32638 0.00000 -261.93547 0.00000 DYNA PRESS> 0.00000 -145.01354 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 -411.61136 247.59776 -659.20911 299.87211 DYNA PROP> 20.52588 -409.00143 254.10063 2.60992 18.72755 DYNA INTERN> 66.68089 119.88795 0.00000 35.19894 42.01086 DYNA EXTERN> -183.18075 -479.95399 0.00000 -259.85301 0.00000 DYNA PRESS> 0.00000 -12.48504 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 -411.47790 243.54301 -655.02091 294.96129 DYNA PROP> 20.76110 -409.04518 250.10414 2.43271 470.12769 DYNA INTERN> 83.03929 105.58285 0.00000 36.22472 37.50426 DYNA EXTERN> -180.59779 -473.36190 0.00000 -263.41233 0.00000 DYNA PRESS> 0.00000 -313.41846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.40127 244.40279 -655.80406 296.00259 AVER PROP> 21.11160 -409.10289 251.29432 2.29838 260.65406 AVER INTERN> 79.94976 111.59747 0.00000 33.77648 36.83226 AVER EXTERN> -176.86120 -478.41078 0.00000 -262.68805 0.00000 AVER PRESS> 0.00000 -173.76938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1950.00000 0.36577 8.50283 8.74266 10.29799 FLUC PROP> 0.62295 0.06036 8.27540 0.39239 271.20379 FLUC INTERN> 6.37213 6.80619 0.00000 3.80200 4.41720 FLUC EXTERN> 6.09374 6.51198 0.00000 2.52256 0.00000 FLUC PRESS> 0.00000 180.80253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.82754623E-05 6.82754623E-05 E AT STEP 0 : -409.13706 -409.13706 CORR. COEFFICIENT : 0.32655340 0.32655340 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.47790 243.54301 -655.02091 294.96129 DYNA PROP> 20.76110 -407.77450 250.10414 3.70339 470.12769 DYNA INTERN> 83.03929 105.58285 0.00000 36.22472 37.50426 DYNA EXTERN> -180.59779 -473.36190 0.00000 -263.41233 0.00000 DYNA PRESS> 0.00000 -313.41846 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 -410.92907 240.38795 -651.31702 291.14012 DYNA PROP> 21.88773 -409.23596 247.67328 1.69311 471.75016 DYNA INTERN> 95.29144 97.53816 0.00000 34.03282 38.11024 DYNA EXTERN> -167.48419 -487.26407 0.00000 -261.54143 0.00000 DYNA PRESS> 0.00000 -314.50011 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 -410.98986 234.37970 -645.36956 283.86337 DYNA PROP> 21.76168 -408.95226 241.50217 2.03760 299.55379 DYNA INTERN> 89.68676 107.89800 0.00000 45.12797 36.73843 DYNA EXTERN> -180.59265 -485.71720 0.00000 -258.51088 0.00000 DYNA PRESS> 0.00000 -199.70252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.98986 234.37970 -645.36956 283.86337 DYNA PROP> 21.76168 -406.44895 241.50217 4.54091 299.55379 DYNA INTERN> 89.68676 107.89800 0.00000 45.12797 36.73843 DYNA EXTERN> -180.59265 -485.71720 0.00000 -258.51088 0.00000 DYNA PRESS> 0.00000 -199.70252 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 -411.50720 237.85812 -649.36532 288.07617 DYNA PROP> 20.87645 -408.98133 244.65052 2.52587 333.18282 DYNA INTERN> 78.06334 102.88548 0.00000 47.30471 37.67425 DYNA EXTERN> -176.30333 -477.41730 0.00000 -261.57246 0.00000 DYNA PRESS> 0.00000 -222.12188 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 -410.97193 242.84123 -653.81316 294.11135 DYNA PROP> 21.78078 -409.03290 250.09413 1.93903 14.74187 DYNA INTERN> 85.04597 108.27200 0.00000 33.44399 30.77456 DYNA EXTERN> -166.92782 -485.71170 0.00000 -258.71016 0.00000 DYNA PRESS> 0.00000 -9.82791 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> 975400 1950.80000 -410.97193 242.84123 -653.81316 294.11135 DYNA PROP> 21.78078 -409.07524 250.09413 1.89669 14.74187 DYNA INTERN> 85.04597 108.27200 0.00000 33.44399 30.77456 DYNA EXTERN> -166.92782 -485.71170 0.00000 -258.71016 0.00000 DYNA PRESS> 0.00000 -9.82791 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 -411.43208 249.15534 -660.58742 301.75853 DYNA PROP> 20.90586 -409.09924 256.07385 2.33284 -51.65800 DYNA INTERN> 81.56844 99.80666 0.00000 32.44130 30.79756 DYNA EXTERN> -174.34324 -472.00427 0.00000 -258.85385 0.00000 DYNA PRESS> 0.00000 34.43867 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 -411.67072 252.97588 -664.64660 306.38569 DYNA PROP> 20.33367 -408.91652 259.62740 2.75420 380.30269 DYNA INTERN> 80.37446 113.11299 0.00000 30.20844 32.54878 DYNA EXTERN> -191.67014 -463.18615 0.00000 -266.03499 0.00000 DYNA PRESS> 0.00000 -253.53513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.67072 252.97588 -664.64660 306.38569 DYNA PROP> 20.33367 -406.20576 259.62740 5.46496 380.30269 DYNA INTERN> 80.37446 113.11299 0.00000 30.20844 32.54878 DYNA EXTERN> -191.67014 -463.18615 0.00000 -266.03499 0.00000 DYNA PRESS> 0.00000 -253.53513 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 -411.14317 243.04821 -654.19138 294.36202 DYNA PROP> 21.52837 -408.91879 250.17464 2.22438 220.23427 DYNA INTERN> 85.29403 102.98466 0.00000 29.91970 36.37831 DYNA EXTERN> -173.36850 -476.02895 0.00000 -259.37062 0.00000 DYNA PRESS> 0.00000 -146.82285 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 -410.93980 242.37159 -653.31139 293.54255 DYNA PROP> 21.91613 -409.16571 249.84926 1.77409 574.19478 DYNA INTERN> 87.29406 97.84373 0.00000 26.66479 45.56776 DYNA EXTERN> -177.07700 -467.63424 0.00000 -265.97049 0.00000 DYNA PRESS> 0.00000 -382.79652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.93980 242.37159 -653.31139 293.54255 DYNA PROP> 21.91613 -406.79145 249.84926 4.14835 574.19478 DYNA INTERN> 87.29406 97.84373 0.00000 26.66479 45.56776 DYNA EXTERN> -177.07700 -467.63424 0.00000 -265.97049 0.00000 DYNA PRESS> 0.00000 -382.79652 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 -411.58482 246.11658 -657.70140 298.07821 DYNA PROP> 20.39763 -409.14466 252.93799 2.44016 543.03011 DYNA INTERN> 74.13956 124.89544 0.00000 33.70024 35.46115 DYNA EXTERN> -176.58129 -486.57932 0.00000 -262.73718 0.00000 DYNA PRESS> 0.00000 -362.02007 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 -411.39050 236.57702 -647.96752 286.52461 DYNA PROP> 21.66004 -409.37759 243.69019 2.01291 189.37629 DYNA INTERN> 87.55835 102.13397 0.00000 32.09359 41.01099 DYNA EXTERN> -157.12014 -487.13025 0.00000 -266.51404 0.00000 DYNA PRESS> 0.00000 -126.25086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.37169 243.65940 -655.03110 295.10226 AVER PROP> 21.18192 -409.06745 250.57493 2.30424 242.40344 AVER INTERN> 82.38671 107.68623 0.00000 34.14023 36.33424 AVER EXTERN> -176.42251 -477.30481 0.00000 -261.85119 0.00000 AVER PRESS> 0.00000 -161.60229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1952.00000 0.36136 8.32705 8.56084 10.08510 FLUC PROP> 0.60439 0.11393 8.11347 0.37875 284.39588 FLUC INTERN> 6.84573 6.85415 0.00000 5.67066 4.79808 FLUC EXTERN> 7.13771 6.42123 0.00000 2.38115 0.00000 FLUC PRESS> 0.00000 189.59725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.38093812E-05 -8.38093812E-05 E AT STEP 0 : -409.02551 -409.02551 CORR. COEFFICIENT : -0.21235610 -0.21235610 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.39050 236.57702 -647.96752 286.52461 DYNA PROP> 21.66004 -409.67167 243.69019 1.71883 189.37629 DYNA INTERN> 87.55835 102.13397 0.00000 32.09359 41.01099 DYNA EXTERN> -157.12014 -487.13025 0.00000 -266.51404 0.00000 DYNA PRESS> 0.00000 -126.25086 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 -411.68764 252.15768 -663.84532 305.39475 DYNA PROP> 20.40805 -409.12602 258.59656 2.56163 184.78721 DYNA INTERN> 84.39785 96.63033 0.00000 33.60891 35.67729 DYNA EXTERN> -168.04239 -482.87044 0.00000 -263.24687 0.00000 DYNA PRESS> 0.00000 -123.19147 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 -411.82816 242.18585 -654.01401 293.31760 DYNA PROP> 20.58688 -409.22632 248.68027 2.60184 38.38954 DYNA INTERN> 71.24218 126.37223 0.00000 31.35495 32.68457 DYNA EXTERN> -175.19349 -478.65024 0.00000 -261.82420 0.00000 DYNA PRESS> 0.00000 -25.59302 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.82816 242.18585 -654.01401 293.31760 DYNA PROP> 20.58688 -411.55381 248.68027 0.27435 38.38954 DYNA INTERN> 71.24218 126.37223 0.00000 31.35495 32.68457 DYNA EXTERN> -175.19349 -478.65024 0.00000 -261.82420 0.00000 DYNA PRESS> 0.00000 -25.59302 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 -411.60568 256.48169 -668.08736 310.63166 DYNA PROP> 20.95941 -409.01312 263.04165 2.59256 45.35109 DYNA INTERN> 80.67903 107.86474 0.00000 27.10007 34.13826 DYNA EXTERN> -176.84757 -479.16803 0.00000 -261.85386 0.00000 DYNA PRESS> 0.00000 -30.23406 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 -410.45149 239.76017 -650.21166 290.37980 DYNA PROP> 21.66905 -408.80736 247.22967 1.64413 -224.69914 DYNA INTERN> 77.42378 112.06110 0.00000 33.15059 36.13445 DYNA EXTERN> -172.10284 -478.48086 0.00000 -258.39789 0.00000 DYNA PRESS> 0.00000 149.79942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.45149 239.76017 -650.21166 290.37980 DYNA PROP> 21.66905 -407.97483 247.22967 2.47667 -224.69914 DYNA INTERN> 77.42378 112.06110 0.00000 33.15059 36.13445 DYNA EXTERN> -172.10284 -478.48086 0.00000 -258.39789 0.00000 DYNA PRESS> 0.00000 149.79942 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 -411.07774 226.35522 -637.43297 274.14472 DYNA PROP> 21.48255 -408.79242 233.43700 2.28532 147.83491 DYNA INTERN> 87.24706 123.21520 0.00000 33.05612 35.23310 DYNA EXTERN> -167.48397 -488.70541 0.00000 -259.99507 0.00000 DYNA PRESS> 0.00000 -98.55661 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 -410.85127 248.42837 -659.27965 300.87808 DYNA PROP> 21.53526 -408.85323 255.66953 1.99804 398.53363 DYNA INTERN> 83.76790 109.32193 0.00000 29.42548 29.93620 DYNA EXTERN> -171.22576 -483.11083 0.00000 -257.39457 0.00000 DYNA PRESS> 0.00000 -265.68909 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> 976600 1953.20000 -410.85127 248.42837 -659.27965 300.87808 DYNA PROP> 21.53526 -409.50169 255.66953 1.34958 398.53363 DYNA INTERN> 83.76790 109.32193 0.00000 29.42548 29.93620 DYNA EXTERN> -171.22576 -483.11083 0.00000 -257.39457 0.00000 DYNA PRESS> 0.00000 -265.68909 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 -411.83520 253.55074 -665.38594 307.08192 DYNA PROP> 20.04906 -408.86936 260.07095 2.96584 371.37787 DYNA INTERN> 80.10016 112.24055 0.00000 29.12075 31.34066 DYNA EXTERN> -174.13342 -479.69065 0.00000 -264.36398 0.00000 DYNA PRESS> 0.00000 -247.58525 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 -410.71634 229.06497 -639.78131 277.42657 DYNA PROP> 21.37683 -408.88887 236.51129 1.82747 97.19209 DYNA INTERN> 87.31874 119.96677 0.00000 34.06033 36.33633 DYNA EXTERN> -179.83825 -472.68176 0.00000 -264.94348 0.00000 DYNA PRESS> 0.00000 -64.79473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.71634 229.06497 -639.78131 277.42657 DYNA PROP> 21.37683 -410.33853 236.51129 0.37781 97.19209 DYNA INTERN> 87.31874 119.96677 0.00000 34.06033 36.33633 DYNA EXTERN> -179.83825 -472.68176 0.00000 -264.94348 0.00000 DYNA PRESS> 0.00000 -64.79473 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 -410.54008 236.28101 -646.82108 286.16609 DYNA PROP> 22.19964 -408.76789 243.84653 1.77218 124.20509 DYNA INTERN> 86.06050 115.90867 0.00000 30.88935 34.20638 DYNA EXTERN> -167.24806 -486.26201 0.00000 -260.37590 0.00000 DYNA PRESS> 0.00000 -82.80339 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 -411.61730 248.42819 -660.04550 300.87787 DYNA PROP> 20.99960 -408.76672 255.10821 2.85058 -390.33910 DYNA INTERN> 67.96215 101.63678 0.00000 35.47470 34.11375 DYNA EXTERN> -167.56274 -468.03290 0.00000 -263.63723 0.00000 DYNA PRESS> 0.00000 260.22607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -411.23915 243.72864 -654.96780 295.18612 AVER PROP> 21.16787 -408.93009 250.65316 2.30906 251.83100 AVER INTERN> 81.38825 109.89540 0.00000 33.42765 35.03638 AVER EXTERN> -173.53966 -479.33446 0.00000 -261.84135 0.00000 AVER PRESS> 0.00000 -167.88733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1954.00000 0.42510 8.72667 8.97370 10.56910 FLUC PROP> 0.67256 0.20262 8.48578 0.42682 278.57761 FLUC INTERN> 6.35655 7.26843 0.00000 3.68739 4.41450 FLUC EXTERN> 5.93082 5.44152 0.00000 2.65476 0.00000 FLUC PRESS> 0.00000 185.71841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.41440246E-04 5.41440246E-04 E AT STEP 0 : -409.20108 -409.20108 CORR. COEFFICIENT : 0.77141050 0.77141050 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.61730 248.42819 -660.04550 300.87787 DYNA PROP> 20.99960 -408.04051 255.10821 3.57679 -390.33910 DYNA INTERN> 67.96215 101.63678 0.00000 35.47470 34.11375 DYNA EXTERN> -167.56274 -468.03290 0.00000 -263.63723 0.00000 DYNA PRESS> 0.00000 260.22607 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 -410.64739 231.70527 -642.35265 280.62429 DYNA PROP> 22.52997 -409.11906 239.65276 1.52833 556.23312 DYNA INTERN> 90.51818 122.37690 0.00000 29.62410 33.06201 DYNA EXTERN> -172.51719 -476.79297 0.00000 -268.62368 0.00000 DYNA PRESS> 0.00000 -370.82208 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 -411.55807 233.02508 -644.58315 282.22275 DYNA PROP> 21.15773 -409.10896 240.13234 2.44911 335.46284 DYNA INTERN> 80.31318 110.56897 0.00000 32.35410 34.41473 DYNA EXTERN> -158.78238 -474.75905 0.00000 -268.69269 0.00000 DYNA PRESS> 0.00000 -223.64190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.55807 233.02508 -644.58315 282.22275 DYNA PROP> 21.15773 -407.68871 240.13234 3.86936 335.46284 DYNA INTERN> 80.31318 110.56897 0.00000 32.35410 34.41473 DYNA EXTERN> -158.78238 -474.75905 0.00000 -268.69269 0.00000 DYNA PRESS> 0.00000 -223.64190 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 -410.74618 215.19554 -625.94172 260.62894 DYNA PROP> 22.59199 -409.10931 223.06819 1.63687 636.12677 DYNA INTERN> 93.64979 116.94696 0.00000 29.45319 39.87100 DYNA EXTERN> -186.60893 -449.52855 0.00000 -269.72518 0.00000 DYNA PRESS> 0.00000 -424.08452 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 -411.82729 250.29083 -662.11812 303.13375 DYNA PROP> 20.72854 -409.02359 257.21917 2.80370 425.48684 DYNA INTERN> 77.45360 101.44524 0.00000 28.21879 35.76859 DYNA EXTERN> -170.73015 -469.38516 0.00000 -264.88903 0.00000 DYNA PRESS> 0.00000 -283.65790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04155 OLD TEMPERATURE - 303.1338 NEW TEMPERATURE - 328.8476 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9058048 VELOCITY : 3.91629868E-14 2.44079743E-15 3.19956927E-03 ANGULAR MOMENTUM : -147.59225 118.43558 -5.40077383E-10 KINETIC ENERGY : 1.80030398E-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> 977400 1954.80000 -390.64957 271.46854 -662.11812 328.78264 DYNA PROP> 20.72854 -388.33194 278.40373 2.31764 428.14491 DYNA INTERN> 77.45360 101.44524 0.00000 28.21879 35.76859 DYNA EXTERN> -170.73015 -469.38516 0.00000 -264.88903 0.00000 DYNA PRESS> 0.00000 -285.42994 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 -389.95360 249.84995 -639.80355 302.59980 DYNA PROP> 22.33373 -387.29793 257.46479 2.65567 138.31714 DYNA INTERN> 91.77171 107.97376 0.00000 33.97486 39.63942 DYNA EXTERN> -164.63036 -483.16542 0.00000 -265.36753 0.00000 DYNA PRESS> 0.00000 -92.21143 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 -388.42862 224.90571 -613.33433 272.38918 DYNA PROP> 23.80411 -387.51583 233.96382 0.91279 -135.54813 DYNA INTERN> 92.45468 121.57253 0.00000 33.82699 43.94699 DYNA EXTERN> -166.90343 -472.85301 0.00000 -265.37909 0.00000 DYNA PRESS> 0.00000 90.36542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98933 OLD TEMPERATURE - 272.3892 NEW TEMPERATURE - 266.6074 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9112314 VELOCITY : 4.25422368E-15 3.93360939E-15 -1.21808849E-03 ANGULAR MOMENTUM : -20.881939 14.088220 2.61279014E-12 KINETIC ENERGY : 2.60927883E-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> 977600 1955.20000 -393.20579 220.12854 -613.33433 266.60342 DYNA PROP> 23.80411 -390.18861 229.18551 3.01718 -136.15797 DYNA INTERN> 92.45468 121.57253 0.00000 33.82699 43.94699 DYNA EXTERN> -166.90343 -472.85301 0.00000 -265.37909 0.00000 DYNA PRESS> 0.00000 90.77198 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 -394.83221 250.36165 -645.19386 303.21953 DYNA PROP> 20.60589 -392.11469 257.54513 2.71753 686.67968 DYNA INTERN> 79.85311 125.12139 0.00000 29.69926 40.97085 DYNA EXTERN> -178.99679 -477.41657 0.00000 -264.42511 0.00000 DYNA PRESS> 0.00000 -457.78645 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 -394.07753 236.09601 -630.17355 285.94204 DYNA PROP> 23.51467 -392.42456 244.46527 1.65297 606.62873 DYNA INTERN> 90.51418 127.18043 0.00000 31.18963 29.81747 DYNA EXTERN> -172.91941 -469.63772 0.00000 -266.31813 0.00000 DYNA PRESS> 0.00000 -404.41916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98052 OLD TEMPERATURE - 285.9420 NEW TEMPERATURE - 274.9078 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.9059210 VELOCITY : -8.26318075E-15 1.74331851E-15 1.83789217E-03 ANGULAR MOMENTUM : -25.297290 60.666747 -5.56813598E-11 KINETIC ENERGY : 5.94022460E-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> 977800 1955.60000 -403.19836 226.97518 -630.17355 274.89557 DYNA PROP> 23.51467 -400.40816 235.34107 2.79020 605.41491 DYNA INTERN> 90.51418 127.18043 0.00000 31.18963 29.81747 DYNA EXTERN> -172.91941 -469.63772 0.00000 -266.31813 0.00000 DYNA PRESS> 0.00000 -403.60994 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 -404.13403 238.50053 -642.63456 288.85421 DYNA PROP> 21.66927 -401.66757 246.18940 2.46646 80.21357 DYNA INTERN> 78.34198 112.05446 0.00000 33.03396 41.29345 DYNA EXTERN> -165.16865 -477.43716 0.00000 -264.75260 0.00000 DYNA PRESS> 0.00000 -53.47571 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 -403.36862 235.91682 -639.28544 285.72501 DYNA PROP> 22.60981 -401.52220 244.18500 1.84642 634.46098 DYNA INTERN> 82.47162 129.63008 0.00000 32.03839 34.45121 DYNA EXTERN> -174.17136 -478.84144 0.00000 -264.86395 0.00000 DYNA PRESS> 0.00000 -422.97399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.31586 244.84090 -647.15676 296.53320 AVER PROP> 21.66025 -399.85671 252.22097 2.45916 254.35508 AVER INTERN> 83.28122 110.50430 0.00000 31.78225 35.04470 AVER EXTERN> -170.03625 -472.05312 0.00000 -265.67986 0.00000 AVER PRESS> 0.00000 -169.57005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1956.00000 8.73921 10.60200 9.87532 12.84035 FLUC PROP> 0.78907 8.77983 10.41940 0.50430 286.40179 FLUC INTERN> 6.88741 7.42957 0.00000 3.44317 4.12743 FLUC EXTERN> 6.74994 7.89435 0.00000 2.51162 0.00000 FLUC PRESS> 0.00000 190.93453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.51528050E-02 1.51528050E-02 E AT STEP 0 : -407.44068 -407.44068 CORR. COEFFICIENT : 0.49821390 0.49821390 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.36862 235.91682 -639.28544 285.72501 DYNA PROP> 22.60981 -399.23617 244.18500 4.13245 634.46098 DYNA INTERN> 82.47162 129.63008 0.00000 32.03839 34.45121 DYNA EXTERN> -174.17136 -478.84144 0.00000 -264.86395 0.00000 DYNA PRESS> 0.00000 -422.97399 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 -404.42852 248.00211 -652.43063 300.36183 DYNA PROP> 21.40252 -401.43361 255.16289 2.99490 134.92310 DYNA INTERN> 74.12620 108.73741 0.00000 36.59459 32.84281 DYNA EXTERN> -165.69561 -475.88058 0.00000 -263.15544 0.00000 DYNA PRESS> 0.00000 -89.94873 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 -403.67481 235.61328 -639.28810 285.35739 DYNA PROP> 23.09346 -401.65619 243.78598 2.01862 761.51310 DYNA INTERN> 90.84998 113.62854 0.00000 26.74309 40.42509 DYNA EXTERN> -183.30576 -460.33492 0.00000 -267.29412 0.00000 DYNA PRESS> 0.00000 -507.67540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.67481 235.61328 -639.28810 285.35739 DYNA PROP> 23.09346 -399.53893 243.78598 4.13588 761.51310 DYNA INTERN> 90.84998 113.62854 0.00000 26.74309 40.42509 DYNA EXTERN> -183.30576 -460.33492 0.00000 -267.29412 0.00000 DYNA PRESS> 0.00000 -507.67540 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 -404.57611 238.73483 -643.31094 289.13798 DYNA PROP> 21.39859 -401.76948 245.97143 2.80663 304.30569 DYNA INTERN> 82.99728 110.20549 0.00000 33.63846 38.92353 DYNA EXTERN> -169.98576 -473.59452 0.00000 -265.49541 0.00000 DYNA PRESS> 0.00000 -202.87046 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 -404.63215 247.98527 -652.61743 300.34143 DYNA PROP> 22.15231 -401.88561 255.17470 2.74655 288.33040 DYNA INTERN> 90.03038 99.58704 0.00000 25.69887 39.46930 DYNA EXTERN> -164.24195 -476.52066 0.00000 -266.64042 0.00000 DYNA PRESS> 0.00000 -192.22027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.63215 247.98527 -652.61743 300.34143 DYNA PROP> 22.15231 -402.15037 255.17470 2.48178 288.33040 DYNA INTERN> 90.03038 99.58704 0.00000 25.69887 39.46930 DYNA EXTERN> -164.24195 -476.52066 0.00000 -266.64042 0.00000 DYNA PRESS> 0.00000 -192.22027 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 -403.52148 236.12318 -639.64466 285.97495 DYNA PROP> 23.00136 -401.76794 244.17652 1.75355 274.18134 DYNA INTERN> 87.37804 105.93324 0.00000 36.25697 36.13961 DYNA EXTERN> -172.87221 -466.01492 0.00000 -266.46540 0.00000 DYNA PRESS> 0.00000 -182.78756 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 -404.02387 239.26503 -643.28890 289.78012 DYNA PROP> 21.95954 -401.52037 246.64327 2.50350 277.36234 DYNA INTERN> 83.29910 111.24832 0.00000 34.65460 41.33183 DYNA EXTERN> -164.66536 -485.16129 0.00000 -263.99610 0.00000 DYNA PRESS> 0.00000 -184.90823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.02387 239.26503 -643.28890 289.78012 DYNA PROP> 21.95954 -403.87172 246.64327 0.15216 277.36234 DYNA INTERN> 83.29910 111.24832 0.00000 34.65460 41.33183 DYNA EXTERN> -164.66536 -485.16129 0.00000 -263.99610 0.00000 DYNA PRESS> 0.00000 -184.90823 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 -403.41147 243.96301 -647.37448 295.46996 DYNA PROP> 22.46176 -401.61620 251.97858 1.79527 401.96729 DYNA INTERN> 96.99916 109.62255 0.00000 36.46507 31.13391 DYNA EXTERN> -174.86744 -479.56856 0.00000 -267.15916 0.00000 DYNA PRESS> 0.00000 -267.97820 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 -404.30329 242.83996 -647.14325 294.10981 DYNA PROP> 21.26033 -401.60390 250.22235 2.69939 446.99303 DYNA INTERN> 79.27774 125.03662 0.00000 30.47184 36.32323 DYNA EXTERN> -176.34959 -478.09367 0.00000 -263.80941 0.00000 DYNA PRESS> 0.00000 -297.99535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.30329 242.83996 -647.14325 294.10981 DYNA PROP> 21.26033 -401.71880 250.22235 2.58449 446.99303 DYNA INTERN> 79.27774 125.03662 0.00000 30.47184 36.32323 DYNA EXTERN> -176.34959 -478.09367 0.00000 -263.80941 0.00000 DYNA PRESS> 0.00000 -297.99535 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 -403.38004 242.42667 -645.80672 293.60927 DYNA PROP> 22.72726 -401.68541 250.50370 1.69464 158.17171 DYNA INTERN> 92.52964 116.19070 0.00000 27.78198 36.18510 DYNA EXTERN> -177.66068 -479.69447 0.00000 -261.13898 0.00000 DYNA PRESS> 0.00000 -105.44781 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 -404.73778 257.53014 -662.26792 311.90147 DYNA PROP> 20.55943 -401.56842 264.26179 3.16936 347.08965 DYNA INTERN> 75.78838 121.90102 0.00000 30.16066 36.43625 DYNA EXTERN> -178.23790 -487.74833 0.00000 -260.56800 0.00000 DYNA PRESS> 0.00000 -231.39310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12419 244.32072 -648.44491 295.90320 AVER PROP> 21.89350 -401.62843 251.80698 2.49576 266.38792 AVER INTERN> 84.15416 111.71820 0.00000 32.71568 36.76459 AVER EXTERN> -174.47780 -475.01803 0.00000 -264.30170 0.00000 AVER PRESS> 0.00000 -177.59195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1958.00000 0.47494 8.78293 9.09146 10.63724 FLUC PROP> 0.75311 0.14942 8.47439 0.50170 247.04261 FLUC INTERN> 6.49465 7.29824 0.00000 3.93069 4.22445 FLUC EXTERN> 6.97840 7.73852 0.00000 2.69181 0.00000 FLUC PRESS> 0.00000 164.69507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.25293360E-06 2.25293360E-06 E AT STEP 0 : -401.62955 -401.62955 CORR. COEFFICIENT : 4.35255388E-03 4.35255388E-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> 979000 1958.00000 -404.73778 257.53014 -662.26792 311.90147 DYNA PROP> 20.55943 -402.99214 264.26179 1.74564 347.08965 DYNA INTERN> 75.78838 121.90102 0.00000 30.16066 36.43625 DYNA EXTERN> -178.23790 -487.74833 0.00000 -260.56800 0.00000 DYNA PRESS> 0.00000 -231.39310 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 -404.05075 252.37974 -656.43049 305.66368 DYNA PROP> 22.15087 -401.77627 259.90907 2.27449 3.22599 DYNA INTERN> 83.43556 103.16832 0.00000 45.64539 30.89864 DYNA EXTERN> -167.87092 -493.24622 0.00000 -258.46126 0.00000 DYNA PRESS> 0.00000 -2.15066 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 -405.14888 257.51779 -662.66667 311.88651 DYNA PROP> 19.68361 -401.59545 263.80993 3.55343 201.36292 DYNA INTERN> 68.73959 113.68891 0.00000 25.59284 48.92158 DYNA EXTERN> -178.18925 -475.90147 0.00000 -265.51887 0.00000 DYNA PRESS> 0.00000 -134.24194 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.14888 257.51779 -662.66667 311.88651 DYNA PROP> 19.68361 -404.13674 263.80993 1.01214 201.36292 DYNA INTERN> 68.73959 113.68891 0.00000 25.59284 48.92158 DYNA EXTERN> -178.18925 -475.90147 0.00000 -265.51887 0.00000 DYNA PRESS> 0.00000 -134.24194 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 -404.22093 236.76984 -640.99076 286.75813 DYNA PROP> 21.19277 -401.55385 243.98709 2.66708 -41.43018 DYNA INTERN> 81.76742 121.21321 0.00000 33.67507 36.82323 DYNA EXTERN> -171.83829 -483.48017 0.00000 -259.15123 0.00000 DYNA PRESS> 0.00000 27.62012 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 -404.41536 249.20628 -653.62164 301.82023 DYNA PROP> 21.51598 -401.66438 256.31388 2.75098 664.59411 DYNA INTERN> 93.67188 99.21766 0.00000 40.46772 33.46813 DYNA EXTERN> -183.26422 -471.74872 0.00000 -265.43409 0.00000 DYNA PRESS> 0.00000 -443.06274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.41536 249.20628 -653.62164 301.82023 DYNA PROP> 21.51598 -403.55887 256.31388 0.85649 664.59411 DYNA INTERN> 93.67188 99.21766 0.00000 40.46772 33.46813 DYNA EXTERN> -183.26422 -471.74872 0.00000 -265.43409 0.00000 DYNA PRESS> 0.00000 -443.06274 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 -404.41015 234.92937 -639.33952 284.52909 DYNA PROP> 22.07399 -401.77217 242.21998 2.63798 724.97594 DYNA INTERN> 87.11902 122.77904 0.00000 37.03759 37.57269 DYNA EXTERN> -179.02198 -479.32415 0.00000 -265.50173 0.00000 DYNA PRESS> 0.00000 -483.31729 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 -403.89278 250.30971 -654.20249 303.15662 DYNA PROP> 21.16535 -401.61127 257.50084 2.28151 584.41084 DYNA INTERN> 84.78109 111.94219 0.00000 27.90631 33.34340 DYNA EXTERN> -176.65032 -470.38910 0.00000 -265.13607 0.00000 DYNA PRESS> 0.00000 -389.60722 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> 979600 1959.20000 -403.89278 250.30971 -654.20249 303.15662 DYNA PROP> 21.16535 -398.69233 257.50084 5.20045 584.41084 DYNA INTERN> 84.78109 111.94219 0.00000 27.90631 33.34340 DYNA EXTERN> -176.65032 -470.38910 0.00000 -265.13607 0.00000 DYNA PRESS> 0.00000 -389.60722 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 -404.12031 247.79613 -651.91643 300.11235 DYNA PROP> 20.73832 -401.50749 254.49875 2.61281 129.64059 DYNA INTERN> 79.45446 103.90384 0.00000 31.10095 42.03443 DYNA EXTERN> -167.46548 -476.69594 0.00000 -264.24868 0.00000 DYNA PRESS> 0.00000 -86.42706 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 -403.13689 228.93616 -632.07304 277.27055 DYNA PROP> 22.33571 -401.68263 236.65876 1.45426 153.03018 DYNA INTERN> 90.78851 120.05744 0.00000 32.97438 41.45881 DYNA EXTERN> -173.86044 -481.13177 0.00000 -262.35997 0.00000 DYNA PRESS> 0.00000 -102.02012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.13689 228.93616 -632.07304 277.27055 DYNA PROP> 22.33571 -402.88570 236.65876 0.25119 153.03018 DYNA INTERN> 90.78851 120.05744 0.00000 32.97438 41.45881 DYNA EXTERN> -173.86044 -481.13177 0.00000 -262.35997 0.00000 DYNA PRESS> 0.00000 -102.02012 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 -404.23963 259.76318 -664.00281 314.60597 DYNA PROP> 20.39514 -401.50856 266.53903 2.73107 12.44222 DYNA INTERN> 68.42652 113.30475 0.00000 30.66286 32.78000 DYNA EXTERN> -178.19423 -468.58918 0.00000 -262.39353 0.00000 DYNA PRESS> 0.00000 -8.29481 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 -403.47475 241.32458 -644.79933 292.27449 DYNA PROP> 21.99537 -401.67815 248.98525 1.79660 190.98721 DYNA INTERN> 85.78157 116.83210 0.00000 34.70454 42.18448 DYNA EXTERN> -184.69160 -472.22345 0.00000 -267.38698 0.00000 DYNA PRESS> 0.00000 -127.32481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.05900 244.70847 -648.76747 296.37281 AVER PROP> 21.51496 -401.64779 251.94243 2.41121 253.71192 AVER INTERN> 83.38086 113.10951 0.00000 32.52280 37.36422 AVER EXTERN> -175.88841 -475.94709 0.00000 -263.30936 0.00000 AVER PRESS> 0.00000 -169.14128 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1960.00000 0.39566 9.23454 9.48386 11.18420 FLUC PROP> 0.66235 0.09924 9.00922 0.40889 262.50979 FLUC INTERN> 6.44882 7.52172 0.00000 3.74409 4.32161 FLUC EXTERN> 6.61616 7.71278 0.00000 2.52030 0.00000 FLUC PRESS> 0.00000 175.00653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67678327E-04 1.67678327E-04 E AT STEP 0 : -401.73171 -401.73171 CORR. COEFFICIENT : 0.48776367 0.48776367 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47475 241.32458 -644.79933 292.27449 DYNA PROP> 21.99537 -399.55445 248.98525 3.92030 190.98721 DYNA INTERN> 85.78157 116.83210 0.00000 34.70454 42.18448 DYNA EXTERN> -184.69160 -472.22345 0.00000 -267.38698 0.00000 DYNA PRESS> 0.00000 -127.32481 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 -404.73718 256.40057 -661.13775 310.53342 DYNA PROP> 20.46089 -401.73012 263.07159 3.00707 408.22815 DYNA INTERN> 77.28308 108.10588 0.00000 30.90404 36.11147 DYNA EXTERN> -172.77175 -476.83020 0.00000 -263.94027 0.00000 DYNA PRESS> 0.00000 -272.15210 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 -404.01711 236.78971 -640.80681 286.78219 DYNA PROP> 21.55043 -401.90543 244.06456 2.11167 375.94914 DYNA INTERN> 80.89974 111.23202 0.00000 42.93881 40.80051 DYNA EXTERN> -173.63856 -476.36626 0.00000 -266.67305 0.00000 DYNA PRESS> 0.00000 -250.63276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.01711 236.78971 -640.80681 286.78219 DYNA PROP> 21.55043 -400.86442 244.06456 3.15269 375.94914 DYNA INTERN> 80.89974 111.23202 0.00000 42.93881 40.80051 DYNA EXTERN> -173.63856 -476.36626 0.00000 -266.67305 0.00000 DYNA PRESS> 0.00000 -250.63276 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 -404.03269 253.96448 -657.99717 307.58301 DYNA PROP> 21.51716 -401.85189 261.29589 2.18080 380.66395 DYNA INTERN> 78.16273 113.41522 0.00000 34.51861 38.16528 DYNA EXTERN> -167.68619 -491.94069 0.00000 -262.63214 0.00000 DYNA PRESS> 0.00000 -253.77597 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 -404.49622 261.91176 -666.40797 317.20816 DYNA PROP> 21.05023 -401.79073 268.82153 2.70549 220.55234 DYNA INTERN> 76.62301 107.33284 0.00000 34.29725 32.95734 DYNA EXTERN> -174.58334 -479.44406 0.00000 -263.59101 0.00000 DYNA PRESS> 0.00000 -147.03489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.49622 261.91176 -666.40797 317.20816 DYNA PROP> 21.05023 -402.20356 268.82153 2.29266 220.55234 DYNA INTERN> 76.62301 107.33284 0.00000 34.29725 32.95734 DYNA EXTERN> -174.58334 -479.44406 0.00000 -263.59101 0.00000 DYNA PRESS> 0.00000 -147.03489 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 -404.12009 255.37776 -659.49786 309.29467 DYNA PROP> 21.09509 -401.73198 262.67034 2.38811 144.86019 DYNA INTERN> 73.76998 110.62029 0.00000 21.98707 36.18853 DYNA EXTERN> -167.49996 -467.82520 0.00000 -266.73856 0.00000 DYNA PRESS> 0.00000 -96.57346 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 -404.22419 244.42699 -648.65119 296.03191 DYNA PROP> 21.61874 -401.64167 251.68618 2.58253 189.23381 DYNA INTERN> 85.74539 113.40005 0.00000 29.20982 44.80830 DYNA EXTERN> -182.19202 -475.76485 0.00000 -263.85789 0.00000 DYNA PRESS> 0.00000 -126.15587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22419 244.42699 -648.65119 296.03191 DYNA PROP> 21.61874 -402.23291 251.68618 1.99128 189.23381 DYNA INTERN> 85.74539 113.40005 0.00000 29.20982 44.80830 DYNA EXTERN> -182.19202 -475.76485 0.00000 -263.85789 0.00000 DYNA PRESS> 0.00000 -126.15587 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 -403.78941 243.04028 -646.82969 294.35243 DYNA PROP> 22.35111 -401.68251 250.66902 2.10690 -16.18567 DYNA INTERN> 97.23899 99.36428 0.00000 31.61943 35.96890 DYNA EXTERN> -164.09709 -483.07721 0.00000 -263.84699 0.00000 DYNA PRESS> 0.00000 10.79045 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 -404.26080 244.45334 -648.71414 296.06382 DYNA PROP> 21.24680 -401.70651 251.48531 2.55429 140.79746 DYNA INTERN> 76.00594 108.76248 0.00000 34.21246 36.36186 DYNA EXTERN> -167.33899 -472.58189 0.00000 -264.13599 0.00000 DYNA PRESS> 0.00000 -93.86497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.26080 244.45334 -648.71414 296.06382 DYNA PROP> 21.24680 -403.95258 251.48531 0.30822 140.79746 DYNA INTERN> 76.00594 108.76248 0.00000 34.21246 36.36186 DYNA EXTERN> -167.33899 -472.58189 0.00000 -264.13599 0.00000 DYNA PRESS> 0.00000 -93.86497 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 -403.93254 259.10825 -663.04078 313.81276 DYNA PROP> 21.73324 -401.72002 266.51401 2.21252 117.49643 DYNA INTERN> 79.78765 115.60403 0.00000 34.27748 27.14378 DYNA EXTERN> -180.12709 -476.39396 0.00000 -263.33267 0.00000 DYNA PRESS> 0.00000 -78.33095 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 -404.47471 247.91388 -652.38859 300.25497 DYNA PROP> 21.05233 -401.72856 254.84765 2.74615 774.76902 DYNA INTERN> 86.42098 119.44803 0.00000 26.05887 36.72742 DYNA EXTERN> -175.20953 -479.60775 0.00000 -266.22661 0.00000 DYNA PRESS> 0.00000 -516.51268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.15738 245.80427 -649.96165 297.69996 AVER PROP> 21.53997 -401.74766 253.03316 2.40972 248.61032 AVER INTERN> 83.87431 111.61214 0.00000 31.51353 36.52174 AVER EXTERN> -170.35580 -478.76127 0.00000 -264.36629 0.00000 AVER PRESS> 0.00000 -165.74021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1962.00000 0.35099 8.44242 8.66097 10.22484 FLUC PROP> 0.60371 0.09581 8.23018 0.37586 259.67625 FLUC INTERN> 6.72931 6.67916 0.00000 3.96517 4.09502 FLUC EXTERN> 7.36423 6.93297 0.00000 1.78731 0.00000 FLUC PRESS> 0.00000 173.11750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82414943E-04 1.82414943E-04 E AT STEP 0 : -401.83896 -401.83896 CORR. COEFFICIENT : 0.54963388 0.54963388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.47471 247.91388 -652.38859 300.25497 DYNA PROP> 21.05233 -402.24388 254.84765 2.23083 774.76902 DYNA INTERN> 86.42098 119.44803 0.00000 26.05887 36.72742 DYNA EXTERN> -175.20953 -479.60775 0.00000 -266.22661 0.00000 DYNA PRESS> 0.00000 -516.51268 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 -404.73087 246.46587 -651.19674 298.50125 DYNA PROP> 20.71357 -401.77970 253.27869 2.95116 72.92904 DYNA INTERN> 76.01642 121.58307 0.00000 31.31480 30.26042 DYNA EXTERN> -169.68092 -477.18571 0.00000 -263.50482 0.00000 DYNA PRESS> 0.00000 -48.61936 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 -404.43242 250.74009 -655.17251 303.67787 DYNA PROP> 21.18623 -401.74140 257.64150 2.69102 493.79748 DYNA INTERN> 84.08414 109.57137 0.00000 30.17003 36.81696 DYNA EXTERN> -170.84373 -479.18515 0.00000 -265.78613 0.00000 DYNA PRESS> 0.00000 -329.19832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.43242 250.74009 -655.17251 303.67787 DYNA PROP> 21.18623 -402.67946 257.64150 1.75297 493.79748 DYNA INTERN> 84.08414 109.57137 0.00000 30.17003 36.81696 DYNA EXTERN> -170.84373 -479.18515 0.00000 -265.78613 0.00000 DYNA PRESS> 0.00000 -329.19832 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 -403.80071 248.72065 -652.52136 301.23207 DYNA PROP> 21.45573 -401.72266 255.99696 2.07805 368.48326 DYNA INTERN> 83.56605 116.37338 0.00000 39.93355 39.59536 DYNA EXTERN> -172.14390 -498.02143 0.00000 -261.82438 0.00000 DYNA PRESS> 0.00000 -245.65551 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 -404.02523 259.39313 -663.41836 314.15779 DYNA PROP> 20.24454 -401.57745 266.32133 2.44778 698.61918 DYNA INTERN> 83.16900 107.40587 0.00000 42.59349 36.95503 DYNA EXTERN> -179.23140 -493.46919 0.00000 -260.84114 0.00000 DYNA PRESS> 0.00000 -465.74612 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.02523 259.39313 -663.41836 314.15779 DYNA PROP> 20.24454 -402.11974 266.32133 1.90549 698.61918 DYNA INTERN> 83.16900 107.40587 0.00000 42.59349 36.95503 DYNA EXTERN> -179.23140 -493.46919 0.00000 -260.84114 0.00000 DYNA PRESS> 0.00000 -465.74612 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 -403.63591 234.02708 -637.66299 283.43630 DYNA PROP> 21.67566 -401.50900 241.35297 2.12691 -202.24259 DYNA INTERN> 94.98536 115.32962 0.00000 37.58736 34.70860 DYNA EXTERN> -169.24574 -488.07385 0.00000 -262.95433 0.00000 DYNA PRESS> 0.00000 134.82839 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 -404.27821 244.85680 -649.13500 296.55246 DYNA PROP> 20.90552 -401.69895 251.61200 2.57926 445.91699 DYNA INTERN> 83.68266 110.19340 0.00000 33.58909 32.74881 DYNA EXTERN> -173.25230 -470.99841 0.00000 -265.09826 0.00000 DYNA PRESS> 0.00000 -297.27799 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> 981600 1963.20000 -404.27821 244.85680 -649.13500 296.55246 DYNA PROP> 20.90552 -398.35673 251.61200 5.92147 445.91699 DYNA INTERN> 83.68266 110.19340 0.00000 33.58909 32.74881 DYNA EXTERN> -173.25230 -470.99841 0.00000 -265.09826 0.00000 DYNA PRESS> 0.00000 -297.27799 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 -404.11641 264.03980 -668.15621 319.78549 DYNA PROP> 21.73513 -401.73065 270.99806 2.38576 262.06651 DYNA INTERN> 80.16994 106.73325 0.00000 33.83151 36.39505 DYNA EXTERN> -174.59409 -485.02288 0.00000 -265.66898 0.00000 DYNA PRESS> 0.00000 -174.71100 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 -404.73629 263.98736 -668.72366 319.72198 DYNA PROP> 19.87750 -401.65128 270.13719 3.08501 566.35617 DYNA INTERN> 74.11312 104.45648 0.00000 37.33909 36.16873 DYNA EXTERN> -181.30954 -477.93426 0.00000 -261.55728 0.00000 DYNA PRESS> 0.00000 -377.57078 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> 981800 1963.60000 -404.73629 263.98736 -668.72366 319.72198 DYNA PROP> 19.87750 -400.09569 270.13719 4.64060 566.35617 DYNA INTERN> 74.11312 104.45648 0.00000 37.33909 36.16873 DYNA EXTERN> -181.30954 -477.93426 0.00000 -261.55728 0.00000 DYNA PRESS> 0.00000 -377.57078 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 -404.19748 258.45614 -662.65363 313.02298 DYNA PROP> 21.11424 -401.69954 265.34440 2.49794 726.08880 DYNA INTERN> 78.92068 111.34308 0.00000 36.19178 33.13831 DYNA EXTERN> -178.49519 -478.31036 0.00000 -265.44194 0.00000 DYNA PRESS> 0.00000 -484.05920 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 -403.17226 230.74039 -633.91264 279.45570 DYNA PROP> 23.00879 -401.69776 238.71594 1.47450 -33.07462 DYNA INTERN> 94.68370 114.15442 0.00000 41.07864 37.60502 DYNA EXTERN> -173.63235 -482.57902 0.00000 -265.22305 0.00000 DYNA PRESS> 0.00000 22.04975 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.03372 247.27809 -651.31181 299.48495 AVER PROP> 21.29840 -401.67696 254.35029 2.35676 246.41204 AVER INTERN> 82.58563 111.00394 0.00000 37.78057 34.94781 AVER EXTERN> -171.74956 -482.64126 0.00000 -263.23894 0.00000 AVER PRESS> 0.00000 -164.27470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1964.00000 0.39245 8.40864 8.65954 10.18392 FLUC PROP> 0.65734 0.09149 8.16757 0.41362 252.09324 FLUC INTERN> 6.24973 7.47169 0.00000 5.40209 4.03954 FLUC EXTERN> 5.23313 6.29810 0.00000 2.53983 0.00000 FLUC PRESS> 0.00000 168.06216 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.69637382E-05 8.69637382E-05 E AT STEP 0 : -401.72049 -401.72049 CORR. COEFFICIENT : 0.27438905 0.27438905 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.17226 230.74039 -633.91264 279.45570 DYNA PROP> 23.00879 -400.18013 238.71594 2.99213 -33.07462 DYNA INTERN> 94.68370 114.15442 0.00000 41.07864 37.60502 DYNA EXTERN> -173.63235 -482.57902 0.00000 -265.22305 0.00000 DYNA PRESS> 0.00000 22.04975 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 -403.76406 246.44086 -650.20492 298.47095 DYNA PROP> 21.62393 -401.59104 253.72976 2.17303 430.77949 DYNA INTERN> 85.15244 116.44616 0.00000 28.28872 36.09471 DYNA EXTERN> -183.99667 -466.72484 0.00000 -265.46545 0.00000 DYNA PRESS> 0.00000 -287.18633 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 -404.22912 246.59102 -650.82014 298.65282 DYNA PROP> 21.19075 -401.58571 253.39070 2.64341 351.18194 DYNA INTERN> 85.06972 102.17611 0.00000 34.55845 36.36594 DYNA EXTERN> -174.76819 -467.25558 0.00000 -266.96659 0.00000 DYNA PRESS> 0.00000 -234.12129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.22912 246.59102 -650.82014 298.65282 DYNA PROP> 21.19075 -402.44434 253.39070 1.78477 351.18194 DYNA INTERN> 85.06972 102.17611 0.00000 34.55845 36.36594 DYNA EXTERN> -174.76819 -467.25558 0.00000 -266.96659 0.00000 DYNA PRESS> 0.00000 -234.12129 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 -404.19433 256.63100 -660.82532 310.81250 DYNA PROP> 21.08405 -401.40215 263.21138 2.79218 492.80521 DYNA INTERN> 87.40143 96.77547 0.00000 35.89842 32.72404 DYNA EXTERN> -169.86864 -477.91782 0.00000 -265.83822 0.00000 DYNA PRESS> 0.00000 -328.53681 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 -403.68241 236.65580 -640.33821 286.62001 DYNA PROP> 21.87390 -401.58781 244.05403 2.09460 409.28952 DYNA INTERN> 87.37113 109.42511 0.00000 40.67665 34.48937 DYNA EXTERN> -173.93439 -472.70022 0.00000 -265.66587 0.00000 DYNA PRESS> 0.00000 -272.85968 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.68241 236.65580 -640.33821 286.62001 DYNA PROP> 21.87390 -401.73398 244.05403 1.94843 409.28952 DYNA INTERN> 87.37113 109.42511 0.00000 40.67665 34.48937 DYNA EXTERN> -173.93439 -472.70022 0.00000 -265.66587 0.00000 DYNA PRESS> 0.00000 -272.85968 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 -403.12486 232.66911 -635.79397 281.79164 DYNA PROP> 22.61353 -401.82042 240.61551 1.30444 -314.95821 DYNA INTERN> 79.97534 115.69455 0.00000 39.25097 42.46754 DYNA EXTERN> -153.44107 -497.22912 0.00000 -262.51220 0.00000 DYNA PRESS> 0.00000 209.97214 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 -404.07729 248.60587 -652.68316 301.09305 DYNA PROP> 21.03353 -401.63528 255.67791 2.44201 108.65083 DYNA INTERN> 76.18267 110.53499 0.00000 32.87383 37.50161 DYNA EXTERN> -164.79715 -479.46363 0.00000 -265.51549 0.00000 DYNA PRESS> 0.00000 -72.43388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.07729 248.60587 -652.68316 301.09305 DYNA PROP> 21.03353 -398.82508 255.67791 5.25221 108.65083 DYNA INTERN> 76.18267 110.53499 0.00000 32.87383 37.50161 DYNA EXTERN> -164.79715 -479.46363 0.00000 -265.51549 0.00000 DYNA PRESS> 0.00000 -72.43388 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 -403.96717 243.25148 -647.21865 294.60821 DYNA PROP> 21.41036 -401.43376 250.28336 2.53341 218.16875 DYNA INTERN> 86.77338 111.02762 0.00000 36.38067 36.17641 DYNA EXTERN> -175.86610 -481.37671 0.00000 -260.33392 0.00000 DYNA PRESS> 0.00000 -145.44583 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 -403.54230 245.84725 -649.38955 297.75202 DYNA PROP> 21.79779 -401.51322 253.15838 2.02907 143.53493 DYNA INTERN> 86.79708 105.24182 0.00000 31.64681 36.06285 DYNA EXTERN> -158.40479 -495.49543 0.00000 -255.23789 0.00000 DYNA PRESS> 0.00000 -95.68995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54230 245.84725 -649.38955 297.75202 DYNA PROP> 21.79779 -401.69874 253.15838 1.84356 143.53493 DYNA INTERN> 86.79708 105.24182 0.00000 31.64681 36.06285 DYNA EXTERN> -158.40479 -495.49543 0.00000 -255.23789 0.00000 DYNA PRESS> 0.00000 -95.68995 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 -404.09900 241.91493 -646.01393 292.98948 DYNA PROP> 21.33482 -401.61922 248.88856 2.47978 471.74150 DYNA INTERN> 80.79883 117.62012 0.00000 34.28092 45.72992 DYNA EXTERN> -179.94642 -482.77064 0.00000 -261.72664 0.00000 DYNA PRESS> 0.00000 -314.49433 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 -403.64852 239.38326 -643.03177 289.92331 DYNA PROP> 21.56841 -401.54769 246.38639 2.10083 12.84615 DYNA INTERN> 83.74488 116.42146 0.00000 40.74155 36.79103 DYNA EXTERN> -182.63456 -480.49010 0.00000 -257.60603 0.00000 DYNA PRESS> 0.00000 -8.56410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.94233 246.53660 -650.47894 298.58691 AVER PROP> 21.36316 -401.58103 253.61907 2.36130 251.71941 AVER INTERN> 82.25969 110.84087 0.00000 36.38006 36.22553 AVER EXTERN> -171.63473 -481.17730 0.00000 -263.37305 0.00000 AVER PRESS> 0.00000 -167.81294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1966.00000 0.39881 8.17152 8.42918 9.89675 FLUC PROP> 0.66158 0.10513 7.93361 0.42210 262.78347 FLUC INTERN> 6.38971 6.84376 0.00000 5.18321 4.80526 FLUC EXTERN> 6.96165 7.73717 0.00000 3.41020 0.00000 FLUC PRESS> 0.00000 175.18898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.12674228E-06 8.12674228E-06 E AT STEP 0 : -401.58510 -401.58510 CORR. COEFFICIENT : 2.23151058E-02 2.23151058E-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> 983000 1966.00000 -403.64852 239.38326 -643.03177 289.92331 DYNA PROP> 21.56841 -400.98082 246.38639 2.66770 12.84615 DYNA INTERN> 83.74488 116.42146 0.00000 40.74155 36.79103 DYNA EXTERN> -182.63456 -480.49010 0.00000 -257.60603 0.00000 DYNA PRESS> 0.00000 -8.56410 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 -403.63743 249.10754 -652.74497 301.70064 DYNA PROP> 21.47237 -401.51664 256.06915 2.12079 518.02215 DYNA INTERN> 85.89218 111.33787 0.00000 36.33137 40.53216 DYNA EXTERN> -176.56851 -491.22474 0.00000 -259.04530 0.00000 DYNA PRESS> 0.00000 -345.34810 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 -404.07662 272.76374 -676.84036 330.35128 DYNA PROP> 20.67479 -401.35707 279.25065 2.71955 41.23892 DYNA INTERN> 70.53518 98.97096 0.00000 38.35625 37.08615 DYNA EXTERN> -179.31412 -484.39912 0.00000 -258.07566 0.00000 DYNA PRESS> 0.00000 -27.49262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.07662 272.76374 -676.84036 330.35128 DYNA PROP> 20.67479 -400.47759 279.25065 3.59903 41.23892 DYNA INTERN> 70.53518 98.97096 0.00000 38.35625 37.08615 DYNA EXTERN> -179.31412 -484.39912 0.00000 -258.07566 0.00000 DYNA PRESS> 0.00000 -27.49262 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 -403.91678 252.75861 -656.67539 306.12255 DYNA PROP> 20.35820 -401.41797 259.45839 2.49881 194.32303 DYNA INTERN> 74.19938 116.73263 0.00000 31.60604 34.78617 DYNA EXTERN> -173.34331 -481.60210 0.00000 -259.05420 0.00000 DYNA PRESS> 0.00000 -129.54868 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 -403.91985 256.34070 -660.26055 310.46091 DYNA PROP> 20.88342 -401.32871 263.08719 2.59114 270.13460 DYNA INTERN> 84.66349 100.49802 0.00000 32.60259 36.90203 DYNA EXTERN> -177.53507 -480.92541 0.00000 -256.46620 0.00000 DYNA PRESS> 0.00000 -180.08973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.91985 256.34070 -660.26055 310.46091 DYNA PROP> 20.88342 -400.92523 263.08719 2.99462 270.13460 DYNA INTERN> 84.66349 100.49802 0.00000 32.60259 36.90203 DYNA EXTERN> -177.53507 -480.92541 0.00000 -256.46620 0.00000 DYNA PRESS> 0.00000 -180.08973 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 -403.58751 252.92545 -656.51296 306.32462 DYNA PROP> 21.13360 -401.47996 259.96225 2.10755 -308.70307 DYNA INTERN> 78.57945 107.53451 0.00000 31.30758 41.50479 DYNA EXTERN> -165.56083 -489.84692 0.00000 -260.03154 0.00000 DYNA PRESS> 0.00000 205.80205 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 -403.92263 245.65726 -649.57990 297.52192 DYNA PROP> 21.00875 -401.61779 252.70438 2.30484 598.76763 DYNA INTERN> 80.49499 109.41276 0.00000 34.61774 38.80610 DYNA EXTERN> -167.52785 -481.53769 0.00000 -263.84594 0.00000 DYNA PRESS> 0.00000 -399.17842 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92263 245.65726 -649.57990 297.52192 DYNA PROP> 21.00875 -402.17983 252.70438 1.74280 598.76763 DYNA INTERN> 80.49499 109.41276 0.00000 34.61774 38.80610 DYNA EXTERN> -167.52785 -481.53769 0.00000 -263.84594 0.00000 DYNA PRESS> 0.00000 -399.17842 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 -403.22485 237.97283 -641.19768 288.21510 DYNA PROP> 22.00108 -401.64928 245.51268 1.57557 423.90678 DYNA INTERN> 84.08909 113.60222 0.00000 43.70551 37.81324 DYNA EXTERN> -178.30169 -482.36812 0.00000 -259.73793 0.00000 DYNA PRESS> 0.00000 -282.60452 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 -403.19901 232.17740 -635.37641 281.19610 DYNA PROP> 22.13422 -401.61270 239.67145 1.58631 -140.00181 DYNA INTERN> 93.91215 104.23472 0.00000 41.67158 39.28879 DYNA EXTERN> -166.23971 -488.68710 0.00000 -259.55684 0.00000 DYNA PRESS> 0.00000 93.33454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19901 232.17740 -635.37641 281.19610 DYNA PROP> 22.13422 -402.73361 239.67145 0.46541 -140.00181 DYNA INTERN> 93.91215 104.23472 0.00000 41.67158 39.28879 DYNA EXTERN> -166.23971 -488.68710 0.00000 -259.55684 0.00000 DYNA PRESS> 0.00000 93.33454 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 -403.89178 244.46827 -648.36005 296.08190 DYNA PROP> 21.13633 -401.60456 251.44175 2.28722 172.25324 DYNA INTERN> 73.52037 109.89565 0.00000 39.63756 37.78632 DYNA EXTERN> -159.92669 -487.49360 0.00000 -261.77966 0.00000 DYNA PRESS> 0.00000 -114.83549 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 -404.83071 249.98775 -654.81845 302.76668 DYNA PROP> 19.65433 -401.60917 256.00229 3.22154 369.53683 DYNA INTERN> 75.08878 98.76743 0.00000 38.33905 35.45784 DYNA EXTERN> -157.78779 -483.97708 0.00000 -260.70669 0.00000 DYNA PRESS> 0.00000 -246.35789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.79799 246.82474 -650.62273 298.93589 AVER PROP> 21.03341 -401.50525 253.70139 2.29274 256.74379 AVER INTERN> 79.88535 108.55912 0.00000 36.42693 38.81331 AVER EXTERN> -173.17688 -481.02822 0.00000 -260.10233 0.00000 AVER PRESS> 0.00000 -171.16253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1968.00000 0.43021 8.93074 9.19694 10.81625 FLUC PROP> 0.68180 0.11673 8.67711 0.45487 274.01042 FLUC INTERN> 6.40890 6.50933 0.00000 5.43133 3.93467 FLUC EXTERN> 7.76131 7.33798 0.00000 2.51627 0.00000 FLUC PRESS> 0.00000 182.67361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.73543799E-04 -2.73543799E-04 E AT STEP 0 : -401.36834 -401.36834 CORR. COEFFICIENT : -0.67650639 -0.67650639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83071 249.98775 -654.81845 302.76668 DYNA PROP> 19.65433 -403.08113 256.00229 1.74957 369.53683 DYNA INTERN> 75.08878 98.76743 0.00000 38.33905 35.45784 DYNA EXTERN> -157.78779 -483.97708 0.00000 -260.70669 0.00000 DYNA PRESS> 0.00000 -246.35789 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 -403.79582 244.55181 -648.34764 296.18308 DYNA PROP> 21.00851 -401.57433 251.47292 2.22149 56.95010 DYNA INTERN> 81.66669 110.52508 0.00000 33.91464 41.27280 DYNA EXTERN> -165.38094 -490.11271 0.00000 -260.23319 0.00000 DYNA PRESS> 0.00000 -37.96673 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 -404.15153 250.98498 -655.13651 303.97446 DYNA PROP> 20.16010 -401.36950 257.26691 2.78203 62.31226 DYNA INTERN> 72.69922 103.99547 0.00000 41.02796 43.60509 DYNA EXTERN> -171.41477 -485.48021 0.00000 -259.56928 0.00000 DYNA PRESS> 0.00000 -41.54151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.15153 250.98498 -655.13651 303.97446 DYNA PROP> 20.16010 -403.66052 257.26691 0.49101 62.31226 DYNA INTERN> 72.69922 103.99547 0.00000 41.02796 43.60509 DYNA EXTERN> -171.41477 -485.48021 0.00000 -259.56928 0.00000 DYNA PRESS> 0.00000 -41.54151 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 -403.64007 247.48742 -651.12749 299.73847 DYNA PROP> 20.50072 -401.22156 253.92668 2.41850 503.34379 DYNA INTERN> 87.08981 110.12237 0.00000 36.12833 39.84921 DYNA EXTERN> -183.82425 -479.62522 0.00000 -260.86775 0.00000 DYNA PRESS> 0.00000 -335.56253 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 -403.51271 239.37423 -642.88694 289.91238 DYNA PROP> 20.74890 -401.12911 246.07934 2.38360 87.10638 DYNA INTERN> 77.91759 113.75934 0.00000 31.52965 37.73862 DYNA EXTERN> -163.35745 -484.40781 0.00000 -256.06688 0.00000 DYNA PRESS> 0.00000 -58.07092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.51271 239.37423 -642.88694 289.91238 DYNA PROP> 20.74890 -402.96002 246.07934 0.55269 87.10638 DYNA INTERN> 77.91759 113.75934 0.00000 31.52965 37.73862 DYNA EXTERN> -163.35745 -484.40781 0.00000 -256.06688 0.00000 DYNA PRESS> 0.00000 -58.07092 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 -403.83279 257.88594 -661.71873 312.33239 DYNA PROP> 20.92115 -401.42740 264.64646 2.40539 442.37006 DYNA INTERN> 81.57446 104.01439 0.00000 24.86951 44.00471 DYNA EXTERN> -188.35057 -466.58036 0.00000 -261.25087 0.00000 DYNA PRESS> 0.00000 -294.91338 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 -404.24846 261.69861 -665.94707 316.95002 DYNA PROP> 20.12406 -401.44293 267.98796 2.80552 485.19938 DYNA INTERN> 71.82569 104.61486 0.00000 26.13067 38.01534 DYNA EXTERN> -176.84917 -468.28724 0.00000 -261.39721 0.00000 DYNA PRESS> 0.00000 -323.46625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.24846 261.69861 -665.94707 316.95002 DYNA PROP> 20.12406 -401.17327 267.98796 3.07518 485.19938 DYNA INTERN> 71.82569 104.61486 0.00000 26.13067 38.01534 DYNA EXTERN> -176.84917 -468.28724 0.00000 -261.39721 0.00000 DYNA PRESS> 0.00000 -323.46625 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 -403.92335 256.37375 -660.29710 310.50093 DYNA PROP> 20.94921 -401.46713 263.21024 2.45622 133.56902 DYNA INTERN> 85.67688 101.74541 0.00000 29.36162 33.20043 DYNA EXTERN> -168.86255 -482.24212 0.00000 -259.17678 0.00000 DYNA PRESS> 0.00000 -89.04601 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 -403.55666 240.46726 -644.02391 291.23617 DYNA PROP> 21.67315 -401.32381 247.57211 2.23285 456.90686 DYNA INTERN> 86.98143 109.63887 0.00000 38.65242 37.73525 DYNA EXTERN> -174.31595 -476.31912 0.00000 -266.39682 0.00000 DYNA PRESS> 0.00000 -304.60457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55666 240.46726 -644.02391 291.23617 DYNA PROP> 21.67315 -400.82107 247.57211 2.73559 456.90686 DYNA INTERN> 86.98143 109.63887 0.00000 38.65242 37.73525 DYNA EXTERN> -174.31595 -476.31912 0.00000 -266.39682 0.00000 DYNA PRESS> 0.00000 -304.60457 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 -404.25722 248.16766 -652.42488 300.56233 DYNA PROP> 20.85904 -401.49467 254.82486 2.76254 -133.29882 DYNA INTERN> 73.35051 103.04891 0.00000 35.31420 40.61546 DYNA EXTERN> -155.18533 -484.17996 0.00000 -265.38869 0.00000 DYNA PRESS> 0.00000 88.86588 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 -403.52253 241.32182 -644.84435 292.27115 DYNA PROP> 21.70123 -401.67115 248.76925 1.85139 258.78741 DYNA INTERN> 86.06665 104.53378 0.00000 38.08633 38.70432 DYNA EXTERN> -181.03844 -460.98741 0.00000 -270.20959 0.00000 DYNA PRESS> 0.00000 -172.52494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.71728 246.52058 -650.23786 298.56751 AVER PROP> 21.03545 -401.43555 253.36804 2.28173 238.47172 AVER INTERN> 78.89401 108.25600 0.00000 34.16238 39.02041 AVER EXTERN> -169.00968 -479.96748 0.00000 -261.59349 0.00000 AVER PRESS> 0.00000 -158.98115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1970.00000 0.38397 8.29347 8.51121 10.04443 FLUC PROP> 0.61612 0.14363 8.05788 0.38587 238.53387 FLUC INTERN> 5.78109 6.34712 0.00000 4.84789 4.35714 FLUC EXTERN> 8.11658 6.93637 0.00000 3.54584 0.00000 FLUC PRESS> 0.00000 159.02258 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.04934580E-05 -3.04934580E-05 E AT STEP 0 : -401.42029 -401.42029 CORR. COEFFICIENT : -6.12861595E-02 -6.12861595E-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> 985000 1970.00000 -403.52253 241.32182 -644.84435 292.27115 DYNA PROP> 21.70123 -400.83187 248.76925 2.69066 258.78741 DYNA INTERN> 86.06665 104.53378 0.00000 38.08633 38.70432 DYNA EXTERN> -181.03844 -460.98741 0.00000 -270.20959 0.00000 DYNA PRESS> 0.00000 -172.52494 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 -403.64728 233.38750 -637.03478 282.66169 DYNA PROP> 21.13267 -401.50782 240.55146 2.13946 315.38558 DYNA INTERN> 75.76892 118.61561 0.00000 32.93185 33.18831 DYNA EXTERN> -172.30559 -453.65140 0.00000 -271.58248 0.00000 DYNA PRESS> 0.00000 -210.25705 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 -404.09216 242.85588 -646.94804 294.12909 DYNA PROP> 20.99683 -401.56098 249.74300 2.53118 35.85348 DYNA INTERN> 90.21489 107.37274 0.00000 30.60416 37.17084 DYNA EXTERN> -168.31740 -477.72378 0.00000 -266.26949 0.00000 DYNA PRESS> 0.00000 -23.90232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.09216 242.85588 -646.94804 294.12909 DYNA PROP> 20.99683 -401.64176 249.74300 2.45039 35.85348 DYNA INTERN> 90.21489 107.37274 0.00000 30.60416 37.17084 DYNA EXTERN> -168.31740 -477.72378 0.00000 -266.26949 0.00000 DYNA PRESS> 0.00000 -23.90232 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 -403.75495 239.10906 -642.86401 289.59122 DYNA PROP> 21.48458 -401.52558 246.01768 2.22937 17.70623 DYNA INTERN> 88.81314 95.23834 0.00000 34.80442 38.20573 DYNA EXTERN> -157.33806 -475.60603 0.00000 -266.98156 0.00000 DYNA PRESS> 0.00000 -11.80415 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 -403.25301 239.92840 -643.18141 290.58354 DYNA PROP> 22.13158 -401.46711 247.29202 1.78590 96.98168 DYNA INTERN> 92.16761 92.87097 0.00000 41.35530 31.37803 DYNA EXTERN> -162.01069 -470.66750 0.00000 -268.27512 0.00000 DYNA PRESS> 0.00000 -64.65446 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> 985400 1970.80000 -403.25301 239.92840 -643.18141 290.58354 DYNA PROP> 22.13158 -399.78313 247.29202 3.46988 96.98168 DYNA INTERN> 92.16761 92.87097 0.00000 41.35530 31.37803 DYNA EXTERN> -162.01069 -470.66750 0.00000 -268.27512 0.00000 DYNA PRESS> 0.00000 -64.65446 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 -403.71006 240.60953 -644.31959 291.40849 DYNA PROP> 21.58304 -401.55530 247.71160 2.15475 96.25916 DYNA INTERN> 80.81440 95.93502 0.00000 41.29661 35.63473 DYNA EXTERN> -154.46324 -474.90729 0.00000 -268.62981 0.00000 DYNA PRESS> 0.00000 -64.17277 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 -403.47799 249.59060 -653.06859 302.28568 DYNA PROP> 22.20984 -401.62472 257.02188 1.85327 112.62445 DYNA INTERN> 85.60937 108.49087 0.00000 29.34230 36.83158 DYNA EXTERN> -165.12574 -477.74475 0.00000 -270.47221 0.00000 DYNA PRESS> 0.00000 -75.08296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.47799 249.59060 -653.06859 302.28568 DYNA PROP> 22.20984 -404.49473 257.02188 -1.01674 112.62445 DYNA INTERN> 85.60937 108.49087 0.00000 29.34230 36.83158 DYNA EXTERN> -165.12574 -477.74475 0.00000 -270.47221 0.00000 DYNA PRESS> 0.00000 -75.08296 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 -403.25110 231.66422 -634.91532 280.57458 DYNA PROP> 22.49343 -401.50264 239.34506 1.74846 166.79409 DYNA INTERN> 89.38758 112.04122 0.00000 32.73699 37.35395 DYNA EXTERN> -163.58649 -477.42654 0.00000 -265.42203 0.00000 DYNA PRESS> 0.00000 -111.19606 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 -403.54024 232.90783 -636.44808 282.08075 DYNA PROP> 21.66086 -401.53534 240.23401 2.00490 -93.18788 DYNA INTERN> 86.99876 117.82349 0.00000 28.81789 40.17515 DYNA EXTERN> -169.12073 -471.09204 0.00000 -270.05061 0.00000 DYNA PRESS> 0.00000 62.12525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.54024 232.90783 -636.44808 282.08075 DYNA PROP> 21.66086 -403.11883 240.23401 0.42142 -93.18788 DYNA INTERN> 86.99876 117.82349 0.00000 28.81789 40.17515 DYNA EXTERN> -169.12073 -471.09204 0.00000 -270.05061 0.00000 DYNA PRESS> 0.00000 62.12525 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 -403.58944 239.09558 -642.68502 289.57490 DYNA PROP> 21.46865 -401.53418 246.59275 2.05526 -175.23067 DYNA INTERN> 78.87922 115.96903 0.00000 35.19295 35.89692 DYNA EXTERN> -166.71308 -474.68395 0.00000 -267.22611 0.00000 DYNA PRESS> 0.00000 116.82045 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 -404.79223 249.68607 -654.47831 302.40132 DYNA PROP> 19.95757 -401.33332 255.92663 3.45891 454.81729 DYNA INTERN> 68.80178 111.07086 0.00000 35.25621 31.75945 DYNA EXTERN> -161.86365 -468.88257 0.00000 -270.62038 0.00000 DYNA PRESS> 0.00000 -303.21153 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.84535 242.98653 -646.83188 294.28732 AVER PROP> 21.27164 -401.50635 249.99972 2.33900 259.81704 AVER INTERN> 80.29787 107.95475 0.00000 34.74520 36.96183 AVER EXTERN> -167.40965 -470.28761 0.00000 -269.09428 0.00000 AVER PRESS> 0.00000 -173.21136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1972.00000 0.39603 8.50296 8.76332 10.29816 FLUC PROP> 0.65908 0.07426 8.25240 0.42829 256.84247 FLUC INTERN> 6.32177 7.00554 0.00000 4.31474 4.42987 FLUC EXTERN> 6.52132 7.22191 0.00000 1.73636 0.00000 FLUC PRESS> 0.00000 171.22832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05447119E-04 1.05447119E-04 E AT STEP 0 : -401.55913 -401.55913 CORR. COEFFICIENT : 0.40993200 0.40993200 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.79223 249.68607 -654.47831 302.40132 DYNA PROP> 19.95757 -401.16608 255.92663 3.62616 454.81729 DYNA INTERN> 68.80178 111.07086 0.00000 35.25621 31.75945 DYNA EXTERN> -161.86365 -468.88257 0.00000 -270.62038 0.00000 DYNA PRESS> 0.00000 -303.21153 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 -403.57086 233.68880 -637.25966 283.02660 DYNA PROP> 21.17918 -401.34478 240.82677 2.22609 110.33988 DYNA INTERN> 78.93794 120.52240 0.00000 35.57306 32.86067 DYNA EXTERN> -165.58553 -471.98270 0.00000 -267.58550 0.00000 DYNA PRESS> 0.00000 -73.55992 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 -403.35172 244.17710 -647.52882 295.72926 DYNA PROP> 21.94311 -401.18263 251.56640 2.16909 253.05199 DYNA INTERN> 80.62211 104.10838 0.00000 39.39136 39.57163 DYNA EXTERN> -167.88810 -477.28454 0.00000 -266.04966 0.00000 DYNA PRESS> 0.00000 -168.70133 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35172 244.17710 -647.52882 295.72926 DYNA PROP> 21.94311 -400.06569 251.56640 3.28602 253.05199 DYNA INTERN> 80.62211 104.10838 0.00000 39.39136 39.57163 DYNA EXTERN> -167.88810 -477.28454 0.00000 -266.04966 0.00000 DYNA PRESS> 0.00000 -168.70133 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 -403.13410 233.58033 -636.71442 282.89523 DYNA PROP> 22.18132 -401.24735 241.09617 1.88675 547.00582 DYNA INTERN> 84.23573 111.76699 0.00000 35.75344 47.31837 DYNA EXTERN> -179.70730 -466.61368 0.00000 -269.46796 0.00000 DYNA PRESS> 0.00000 -364.67054 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 -404.22814 252.04263 -656.27077 305.25541 DYNA PROP> 20.45656 -401.17661 258.51359 3.05153 -155.50069 DYNA INTERN> 68.23520 103.14721 0.00000 41.40359 34.74210 DYNA EXTERN> -161.89303 -471.87263 0.00000 -270.03321 0.00000 DYNA PRESS> 0.00000 103.66712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04197 OLD TEMPERATURE - 305.2554 NEW TEMPERATURE - 331.4143 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.8260728 VELOCITY : 2.42771654E-14 -2.45608793E-14 -2.66552012E-03 ANGULAR MOMENTUM : 488.25888 -626.19310 4.52465065E-11 KINETIC ENERGY : 1.24947260E-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> 986400 1972.80000 -383.29063 272.98014 -656.27077 330.61337 DYNA PROP> 20.45656 -381.12962 279.45663 2.16101 -153.02993 DYNA INTERN> 68.23520 103.14721 0.00000 41.40359 34.74210 DYNA EXTERN> -161.89303 -471.87263 0.00000 -270.03321 0.00000 DYNA PRESS> 0.00000 102.01995 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 -381.93254 242.86506 -624.79760 294.14021 DYNA PROP> 22.54317 -379.78142 250.58400 2.15112 89.01803 DYNA INTERN> 95.62773 117.26111 0.00000 32.93537 38.44738 DYNA EXTERN> -168.00717 -475.90875 0.00000 -265.15328 0.00000 DYNA PRESS> 0.00000 -59.34535 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 -382.23963 254.28396 -636.52359 307.96993 DYNA PROP> 21.62724 -379.59830 261.53737 2.64133 371.78961 DYNA INTERN> 90.02211 103.99586 0.00000 37.73385 35.19011 DYNA EXTERN> -167.17153 -474.70323 0.00000 -261.59077 0.00000 DYNA PRESS> 0.00000 -247.85974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98772 OLD TEMPERATURE - 307.9699 NEW TEMPERATURE - 300.4510 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.8082217 VELOCITY : 9.73036124E-15 -2.74446086E-15 4.82840852E-03 ANGULAR MOMENTUM : 24.297402 -128.97804 2.79290432E-11 KINETIC ENERGY : 4.09987696E-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> 986600 1973.20000 -388.50591 248.01768 -636.52359 300.38068 DYNA PROP> 21.62724 -386.08784 255.27011 2.41807 371.17923 DYNA INTERN> 90.02211 103.99586 0.00000 37.73385 35.19011 DYNA EXTERN> -167.17153 -474.70323 0.00000 -261.59077 0.00000 DYNA PRESS> 0.00000 -247.45282 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 -388.36687 245.52736 -633.89422 297.36459 DYNA PROP> 21.87679 -386.20830 253.12790 2.15857 -407.77861 DYNA INTERN> 70.23271 119.33160 0.00000 31.51491 47.26259 DYNA EXTERN> -181.45105 -459.28074 0.00000 -261.50424 0.00000 DYNA PRESS> 0.00000 271.85241 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 -388.15760 244.77439 -632.93199 296.45265 DYNA PROP> 22.45610 -386.25383 252.81184 1.90377 360.70749 DYNA INTERN> 86.10491 120.84046 0.00000 43.94682 33.96137 DYNA EXTERN> -190.38477 -462.86652 0.00000 -264.53426 0.00000 DYNA PRESS> 0.00000 -240.47166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99211 OLD TEMPERATURE - 296.4527 NEW TEMPERATURE - 291.7960 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.7917589 VELOCITY : -6.62630227E-15 2.45358160E-15 3.80869342E-03 ANGULAR MOMENTUM : 7.1113372 -108.36555 -9.28274709E-12 KINETIC ENERGY : 2.55102574E-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> 986800 1973.60000 -392.04023 240.89176 -632.93199 291.75030 DYNA PROP> 22.45610 -389.36133 248.92852 2.67890 360.32385 DYNA INTERN> 86.10491 120.84046 0.00000 43.94682 33.96137 DYNA EXTERN> -190.38477 -462.86652 0.00000 -264.53426 0.00000 DYNA PRESS> 0.00000 -240.21590 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 -392.59993 258.35052 -650.95045 312.89505 DYNA PROP> 21.71822 -390.03497 265.79852 2.56496 640.39059 DYNA INTERN> 93.12226 95.98993 0.00000 34.63677 35.23327 DYNA EXTERN> -180.36752 -467.19101 0.00000 -262.37414 0.00000 DYNA PRESS> 0.00000 -426.92706 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 -391.70420 239.30869 -631.01289 289.83300 DYNA PROP> 23.32841 -390.05176 247.39136 1.65244 424.47591 DYNA INTERN> 97.95761 110.39865 0.00000 30.95507 35.58033 DYNA EXTERN> -180.68457 -464.17579 0.00000 -261.04419 0.00000 DYNA PRESS> 0.00000 -282.98394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.11639 245.31454 -639.43093 297.10684 AVER PROP> 21.77498 -391.67587 252.64546 2.44052 262.38112 AVER INTERN> 84.65529 110.82151 0.00000 37.11846 37.64888 AVER EXTERN> -173.00667 -471.04539 0.00000 -265.62300 0.00000 AVER PRESS> 0.00000 -174.92075 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1974.00000 8.46311 9.96856 9.55419 12.07319 FLUC PROP> 0.75277 8.50317 9.81909 0.46956 242.95039 FLUC INTERN> 7.07583 7.19151 0.00000 3.83524 4.20679 FLUC EXTERN> 7.32331 5.35170 0.00000 3.41291 0.00000 FLUC PRESS> 0.00000 161.96693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80823444E-02 1.80823444E-02 E AT STEP 0 : -400.72608 -400.72608 CORR. COEFFICIENT : 0.61387938 0.61387938 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.70420 239.30869 -631.01289 289.83300 DYNA PROP> 23.32841 -392.67697 247.39136 -0.97277 424.47591 DYNA INTERN> 97.95761 110.39865 0.00000 30.95507 35.58033 DYNA EXTERN> -180.68457 -464.17579 0.00000 -261.04419 0.00000 DYNA PRESS> 0.00000 -282.98394 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 -392.21015 240.34763 -632.55778 291.09129 DYNA PROP> 21.93500 -390.00089 247.88672 2.20926 -348.39894 DYNA INTERN> 90.58741 114.95198 0.00000 33.89176 36.69839 DYNA EXTERN> -182.07022 -466.98238 0.00000 -259.63472 0.00000 DYNA PRESS> 0.00000 232.26596 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 -391.49791 241.30792 -632.80583 292.25432 DYNA PROP> 23.12172 -390.35557 249.59999 1.14234 -27.75895 DYNA INTERN> 96.38496 109.58549 0.00000 40.04111 39.09731 DYNA EXTERN> -174.99776 -477.85148 0.00000 -265.06546 0.00000 DYNA PRESS> 0.00000 18.50597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98881 OLD TEMPERATURE - 292.2543 NEW TEMPERATURE - 285.7528 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.7264410 VELOCITY : 1.30185122E-14 1.29710372E-15 7.76646914E-03 ANGULAR MOMENTUM : 6.4296139 -176.84276 -3.48062498E-10 KINETIC ENERGY : 0.10607427 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.00474 235.80109 -632.80583 285.58485 DYNA PROP> 23.12172 -394.24229 244.09189 2.76245 -28.46259 DYNA INTERN> 96.38496 109.58549 0.00000 40.04111 39.09731 DYNA EXTERN> -174.99776 -477.85148 0.00000 -265.06546 0.00000 DYNA PRESS> 0.00000 18.97506 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 -398.14611 243.00481 -641.15092 294.30947 DYNA PROP> 22.25089 -395.85741 250.22864 2.28870 462.27189 DYNA INTERN> 90.24177 103.86374 0.00000 34.21086 37.18862 DYNA EXTERN> -169.05101 -465.92741 0.00000 -271.67749 0.00000 DYNA PRESS> 0.00000 -308.18126 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 -398.11816 231.61926 -629.73743 280.52013 DYNA PROP> 22.06151 -395.83932 239.13976 2.27884 281.63930 DYNA INTERN> 82.91014 104.47789 0.00000 39.95029 39.47381 DYNA EXTERN> -165.40231 -456.24114 0.00000 -274.90610 0.00000 DYNA PRESS> 0.00000 -187.75954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.11816 231.61926 -629.73743 280.52013 DYNA PROP> 22.06151 -394.68656 239.13976 3.43160 281.63930 DYNA INTERN> 82.91014 104.47789 0.00000 39.95029 39.47381 DYNA EXTERN> -165.40231 -456.24114 0.00000 -274.90610 0.00000 DYNA PRESS> 0.00000 -187.75954 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 -398.71424 236.07048 -634.78472 285.91112 DYNA PROP> 20.71255 -395.96752 242.83706 2.74672 355.73306 DYNA INTERN> 86.84163 107.42554 0.00000 43.97310 35.00087 DYNA EXTERN> -166.23371 -469.86620 0.00000 -271.92595 0.00000 DYNA PRESS> 0.00000 -237.15537 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 -398.54995 242.67040 -641.22035 293.90446 DYNA PROP> 21.80614 -395.95459 249.72257 2.59535 547.68913 DYNA INTERN> 96.41047 98.38412 0.00000 35.85667 35.63928 DYNA EXTERN> -170.56795 -463.00339 0.00000 -273.93955 0.00000 DYNA PRESS> 0.00000 -365.12609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.54995 242.67040 -641.22035 293.90446 DYNA PROP> 21.80614 -397.31973 249.72257 1.23022 547.68913 DYNA INTERN> 96.41047 98.38412 0.00000 35.85667 35.63928 DYNA EXTERN> -170.56795 -463.00339 0.00000 -273.93955 0.00000 DYNA PRESS> 0.00000 -365.12609 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 -398.58204 242.35739 -640.93943 293.52536 DYNA PROP> 21.14218 -395.86044 249.45349 2.72159 453.12523 DYNA INTERN> 80.64740 111.59863 0.00000 27.96324 39.18968 DYNA EXTERN> -167.86653 -461.27318 0.00000 -271.19867 0.00000 DYNA PRESS> 0.00000 -302.08348 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 -398.49766 259.54285 -658.04050 314.33911 DYNA PROP> 21.76848 -395.87683 266.68370 2.62083 -93.45976 DYNA INTERN> 82.40725 100.89416 0.00000 29.83713 38.45680 DYNA EXTERN> -171.87151 -471.14116 0.00000 -266.62317 0.00000 DYNA PRESS> 0.00000 62.30650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.49766 259.54285 -658.04050 314.33911 DYNA PROP> 21.76848 -394.91346 266.68370 3.58420 -93.45976 DYNA INTERN> 82.40725 100.89416 0.00000 29.83713 38.45680 DYNA EXTERN> -171.87151 -471.14116 0.00000 -266.62317 0.00000 DYNA PRESS> 0.00000 62.30650 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 -398.63609 248.17722 -646.81331 300.57390 DYNA PROP> 21.84666 -396.03271 255.40851 2.60338 301.60210 DYNA INTERN> 83.27219 115.83036 0.00000 35.54203 31.96472 DYNA EXTERN> -166.46121 -478.69168 0.00000 -268.26972 0.00000 DYNA PRESS> 0.00000 -201.06807 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 -399.06271 251.25418 -650.31689 304.30050 DYNA PROP> 21.20511 -395.60101 257.92971 3.46170 123.55746 DYNA INTERN> 81.56576 102.69698 0.00000 32.90029 43.55083 DYNA EXTERN> -160.66630 -485.77793 0.00000 -264.58651 0.00000 DYNA PRESS> 0.00000 -82.37164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.14316 244.94693 -642.09009 296.66162 AVER PROP> 21.78164 -394.71444 252.22367 2.42872 257.80028 AVER INTERN> 84.28286 107.60274 0.00000 36.18381 37.19950 AVER EXTERN> -170.79097 -467.56673 0.00000 -269.00130 0.00000 AVER PRESS> 0.00000 -171.86686 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1976.00000 2.35945 9.39484 9.22921 11.37833 FLUC PROP> 0.67456 2.33597 9.20254 0.41652 247.60795 FLUC INTERN> 6.33107 7.06783 0.00000 4.67013 4.40720 FLUC EXTERN> 6.82987 11.44961 0.00000 4.97045 0.00000 FLUC PRESS> 0.00000 165.07197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.68780601E-03 -5.68780601E-03 E AT STEP 0 : -391.86769 -391.86769 CORR. COEFFICIENT : -0.70288848 -0.70288848 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.06271 251.25418 -650.31689 304.30050 DYNA PROP> 21.20511 -394.31697 257.92971 4.74574 123.55746 DYNA INTERN> 81.56576 102.69698 0.00000 32.90029 43.55083 DYNA EXTERN> -160.66630 -485.77793 0.00000 -264.58651 0.00000 DYNA PRESS> 0.00000 -82.37164 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 -397.98610 256.50480 -654.49090 310.65965 DYNA PROP> 22.23720 -395.72002 264.19720 2.26608 -51.81794 DYNA INTERN> 84.20007 106.25552 0.00000 29.02424 41.26926 DYNA EXTERN> -166.07023 -484.93119 0.00000 -264.23857 0.00000 DYNA PRESS> 0.00000 34.54529 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 -398.16758 249.38731 -647.55488 302.03947 DYNA PROP> 22.46850 -395.55722 256.94020 2.61036 48.19061 DYNA INTERN> 84.90424 96.81251 0.00000 39.25195 37.67410 DYNA EXTERN> -172.81182 -475.38678 0.00000 -257.99909 0.00000 DYNA PRESS> 0.00000 -32.12708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98922 OLD TEMPERATURE - 302.0395 NEW TEMPERATURE - 295.5653 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5709302 VELOCITY : -1.17455879E-14 -9.14475168E-15 8.21625011E-03 ANGULAR MOMENTUM : 125.91949 -330.17068 -1.25962292E-10 KINETIC ENERGY : 0.11871623 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.75091 243.80397 -647.55488 295.27735 DYNA PROP> 22.46850 -401.23342 251.35559 2.51750 47.48555 DYNA INTERN> 84.90424 96.81251 0.00000 39.25195 37.67410 DYNA EXTERN> -172.81182 -475.38678 0.00000 -257.99909 0.00000 DYNA PRESS> 0.00000 -31.65703 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 -403.94920 245.37922 -649.32842 297.18518 DYNA PROP> 21.58957 -401.22244 252.62949 2.72675 -14.99392 DYNA INTERN> 76.27720 97.47155 0.00000 41.92462 36.24527 DYNA EXTERN> -167.43900 -474.78335 0.00000 -259.02471 0.00000 DYNA PRESS> 0.00000 9.99595 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 -403.98637 240.50387 -644.49025 291.28051 DYNA PROP> 21.80737 -401.28812 247.77800 2.69825 543.93391 DYNA INTERN> 83.86544 110.24413 0.00000 33.63621 33.05570 DYNA EXTERN> -178.96493 -462.36525 0.00000 -263.96154 0.00000 DYNA PRESS> 0.00000 -362.62261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.98637 240.50387 -644.49025 291.28051 DYNA PROP> 21.80737 -403.08503 247.77800 0.90134 543.93391 DYNA INTERN> 83.86544 110.24413 0.00000 33.63621 33.05570 DYNA EXTERN> -178.96493 -462.36525 0.00000 -263.96154 0.00000 DYNA PRESS> 0.00000 -362.62261 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 -403.79591 242.68828 -646.48420 293.92611 DYNA PROP> 22.24762 -401.62050 250.27074 2.17541 382.41138 DYNA INTERN> 79.05333 109.54707 0.00000 34.48078 35.34554 DYNA EXTERN> -167.86169 -470.76783 0.00000 -266.28140 0.00000 DYNA PRESS> 0.00000 -254.94092 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 -403.41551 223.59700 -627.01251 270.80417 DYNA PROP> 22.95044 -401.54727 231.49063 1.86823 -434.18783 DYNA INTERN> 90.93397 105.59545 0.00000 40.60076 35.12824 DYNA EXTERN> -171.62104 -461.84096 0.00000 -265.80892 0.00000 DYNA PRESS> 0.00000 289.45856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.41551 223.59700 -627.01251 270.80417 DYNA PROP> 22.95044 -401.31144 231.49063 2.10406 -434.18783 DYNA INTERN> 90.93397 105.59545 0.00000 40.60076 35.12824 DYNA EXTERN> -171.62104 -461.84096 0.00000 -265.80892 0.00000 DYNA PRESS> 0.00000 289.45856 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 -403.29954 229.75164 -633.05118 278.25821 DYNA PROP> 23.44702 -401.74591 238.04329 1.55363 482.84442 DYNA INTERN> 89.03766 109.95304 0.00000 33.24334 37.33961 DYNA EXTERN> -166.46181 -464.81294 0.00000 -271.35007 0.00000 DYNA PRESS> 0.00000 -321.89628 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 -404.60679 258.26775 -662.87454 312.79481 DYNA PROP> 21.06866 -401.69478 265.20600 2.91201 252.26989 DYNA INTERN> 72.50205 99.56591 0.00000 33.67857 32.41150 DYNA EXTERN> -158.28516 -473.13965 0.00000 -269.60775 0.00000 DYNA PRESS> 0.00000 -168.17993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60679 258.26775 -662.87454 312.79481 DYNA PROP> 21.06866 -403.12290 265.20600 1.48389 252.26989 DYNA INTERN> 72.50205 99.56591 0.00000 33.67857 32.41150 DYNA EXTERN> -158.28516 -473.13965 0.00000 -269.60775 0.00000 DYNA PRESS> 0.00000 -168.17993 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 -404.26824 263.45126 -667.71949 319.07269 DYNA PROP> 21.41472 -401.46159 270.53457 2.80664 359.83457 DYNA INTERN> 78.91325 105.32172 0.00000 33.12472 26.15363 DYNA EXTERN> -175.72464 -471.00901 0.00000 -264.49915 0.00000 DYNA PRESS> 0.00000 -239.88971 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 -404.23029 246.45774 -650.68803 298.49140 DYNA PROP> 21.62915 -401.61662 253.57634 2.61366 504.60380 DYNA INTERN> 82.99477 102.31222 0.00000 34.64217 40.23736 DYNA EXTERN> -173.86992 -470.95272 0.00000 -266.05192 0.00000 DYNA PRESS> 0.00000 -336.40253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.79314 244.05141 -646.84455 295.57703 AVER PROP> 21.95638 -400.32021 251.47567 2.47293 248.60364 AVER INTERN> 84.63854 105.31292 0.00000 35.79271 35.92822 AVER EXTERN> -170.87850 -472.67128 0.00000 -264.96715 0.00000 AVER PRESS> 0.00000 -165.73576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1978.00000 2.32909 9.14225 8.86675 11.07241 FLUC PROP> 0.62429 2.31684 8.93965 0.39590 262.91464 FLUC INTERN> 6.57975 7.05189 0.00000 4.72172 4.27973 FLUC EXTERN> 5.87400 6.99404 0.00000 4.12993 0.00000 FLUC PRESS> 0.00000 175.27643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.81995938E-03 -5.81995938E-03 E AT STEP 0 : -397.40732 -397.40732 CORR. COEFFICIENT : -0.72515809 -0.72515809 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23029 246.45774 -650.68803 298.49140 DYNA PROP> 21.62915 -403.95524 253.57634 0.27505 504.60380 DYNA INTERN> 82.99477 102.31222 0.00000 34.64217 40.23736 DYNA EXTERN> -173.86992 -470.95272 0.00000 -266.05192 0.00000 DYNA PRESS> 0.00000 -336.40253 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 -403.93198 237.74288 -641.67485 287.93660 DYNA PROP> 22.12941 -401.66609 245.30182 2.26588 -72.52481 DYNA INTERN> 79.27752 123.70938 0.00000 30.27104 29.79736 DYNA EXTERN> -156.35586 -484.89830 0.00000 -263.47599 0.00000 DYNA PRESS> 0.00000 48.34987 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 -404.29948 250.47489 -654.77437 303.35668 DYNA PROP> 21.11233 -401.47776 257.40212 2.82172 854.23605 DYNA INTERN> 81.62231 111.67004 0.00000 24.80993 36.69900 DYNA EXTERN> -168.14233 -471.93737 0.00000 -269.49596 0.00000 DYNA PRESS> 0.00000 -569.49070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.29948 250.47489 -654.77437 303.35668 DYNA PROP> 21.11233 -401.52188 257.40212 2.77759 854.23605 DYNA INTERN> 81.62231 111.67004 0.00000 24.80993 36.69900 DYNA EXTERN> -168.14233 -471.93737 0.00000 -269.49596 0.00000 DYNA PRESS> 0.00000 -569.49070 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 -403.77683 246.76176 -650.53859 298.85961 DYNA PROP> 21.68922 -401.60582 253.98831 2.17100 360.55517 DYNA INTERN> 83.68925 114.53249 0.00000 25.27519 35.08213 DYNA EXTERN> -161.44580 -474.93773 0.00000 -272.73413 0.00000 DYNA PRESS> 0.00000 -240.37011 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 -404.63265 256.03283 -660.66548 310.08804 DYNA PROP> 20.05870 -401.50810 262.11364 3.12455 -65.32874 DYNA INTERN> 69.26848 111.20191 0.00000 33.19306 32.71073 DYNA EXTERN> -171.88256 -463.73618 0.00000 -271.42092 0.00000 DYNA PRESS> 0.00000 43.55249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.63265 256.03283 -660.66548 310.08804 DYNA PROP> 20.05870 -401.37723 262.11364 3.25542 -65.32874 DYNA INTERN> 69.26848 111.20191 0.00000 33.19306 32.71073 DYNA EXTERN> -171.88256 -463.73618 0.00000 -271.42092 0.00000 DYNA PRESS> 0.00000 43.55249 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 -403.58024 235.71503 -639.29527 285.48062 DYNA PROP> 21.43864 -401.65103 242.73427 1.92921 875.94513 DYNA INTERN> 92.96489 97.01514 0.00000 41.24330 37.93006 DYNA EXTERN> -169.79564 -464.29823 0.00000 -274.35479 0.00000 DYNA PRESS> 0.00000 -583.96342 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 -404.11790 255.16747 -659.28537 309.03998 DYNA PROP> 19.89739 -401.34417 261.55745 2.77373 317.90092 DYNA INTERN> 77.44094 101.09581 0.00000 34.65926 32.70554 DYNA EXTERN> -171.77109 -465.46633 0.00000 -267.94950 0.00000 DYNA PRESS> 0.00000 -211.93394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.11790 255.16747 -659.28537 309.03998 DYNA PROP> 19.89739 -402.92291 261.55745 1.19499 317.90092 DYNA INTERN> 77.44094 101.09581 0.00000 34.65926 32.70554 DYNA EXTERN> -171.77109 -465.46633 0.00000 -267.94950 0.00000 DYNA PRESS> 0.00000 -211.93394 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 -403.49423 239.57758 -643.07182 290.15866 DYNA PROP> 21.14291 -401.33101 246.53838 2.16323 56.59726 DYNA INTERN> 77.07527 110.28567 0.00000 38.64149 30.26255 DYNA EXTERN> -156.34121 -478.19553 0.00000 -264.80006 0.00000 DYNA PRESS> 0.00000 -37.73151 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 -404.45350 252.64839 -657.10189 305.98906 DYNA PROP> 20.49232 -401.40302 258.98489 3.05047 165.49800 DYNA INTERN> 68.29415 101.24701 0.00000 37.42359 39.09520 DYNA EXTERN> -160.56262 -476.06464 0.00000 -266.53458 0.00000 DYNA PRESS> 0.00000 -110.33200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.45350 252.64839 -657.10189 305.98906 DYNA PROP> 20.49232 -402.87046 258.98489 1.58304 165.49800 DYNA INTERN> 68.29415 101.24701 0.00000 37.42359 39.09520 DYNA EXTERN> -160.56262 -476.06464 0.00000 -266.53458 0.00000 DYNA PRESS> 0.00000 -110.33200 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 -403.98159 246.14531 -650.12690 298.11301 DYNA PROP> 20.85896 -401.54780 253.01547 2.43379 756.81994 DYNA INTERN> 80.94303 98.60475 0.00000 34.33062 38.51447 DYNA EXTERN> -163.07656 -468.19664 0.00000 -271.24656 0.00000 DYNA PRESS> 0.00000 -504.54663 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 -404.15514 255.46208 -659.61721 309.39679 DYNA PROP> 20.03753 -401.47359 262.09670 2.68155 45.46412 DYNA INTERN> 72.51604 103.40944 0.00000 32.23151 36.73295 DYNA EXTERN> -157.69891 -480.84647 0.00000 -265.96178 0.00000 DYNA PRESS> 0.00000 -30.30941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.84701 242.64076 -646.48777 293.86855 AVER PROP> 21.28366 -401.50844 249.65554 2.33857 262.86277 AVER INTERN> 80.86312 107.10725 0.00000 34.54243 36.57127 AVER EXTERN> -164.37246 -472.45266 0.00000 -268.74672 0.00000 AVER PRESS> 0.00000 -175.24185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1980.00000 0.42930 8.56383 8.83409 10.37187 FLUC PROP> 0.75337 0.11764 8.32301 0.43696 301.48093 FLUC INTERN> 6.69808 7.09302 0.00000 4.45503 4.13673 FLUC EXTERN> 7.33749 5.90717 0.00000 2.55858 0.00000 FLUC PRESS> 0.00000 200.98728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.42241385E-04 2.42241385E-04 E AT STEP 0 : -401.62968 -401.62968 CORR. COEFFICIENT : 0.59442918 0.59442918 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.15514 255.46208 -659.61721 309.39679 DYNA PROP> 20.03753 -403.53200 262.09670 0.62313 45.46412 DYNA INTERN> 72.51604 103.40944 0.00000 32.23151 36.73295 DYNA EXTERN> -157.69891 -480.84647 0.00000 -265.96178 0.00000 DYNA PRESS> 0.00000 -30.30941 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 -404.12900 262.20916 -666.33816 317.56836 DYNA PROP> 20.81027 -401.48318 268.93730 2.64582 15.40774 DYNA INTERN> 77.41736 102.36078 0.00000 33.10597 26.83976 DYNA EXTERN> -158.05265 -481.80508 0.00000 -266.20429 0.00000 DYNA PRESS> 0.00000 -10.27182 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 -403.44539 241.49497 -644.94036 292.48086 DYNA PROP> 21.67736 -401.54651 248.78573 1.89888 35.61896 DYNA INTERN> 83.58924 100.35011 0.00000 43.26598 33.43580 DYNA EXTERN> -157.78093 -486.66903 0.00000 -261.13152 0.00000 DYNA PRESS> 0.00000 -23.74597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44539 241.49497 -644.94036 292.48086 DYNA PROP> 21.67736 -401.73705 248.78573 1.70835 35.61896 DYNA INTERN> 83.58924 100.35011 0.00000 43.26598 33.43580 DYNA EXTERN> -157.78093 -486.66903 0.00000 -261.13152 0.00000 DYNA PRESS> 0.00000 -23.74597 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 -404.22239 252.45372 -656.67611 305.75328 DYNA PROP> 20.70683 -401.49344 259.10121 2.72895 119.17625 DYNA INTERN> 70.49689 112.92079 0.00000 36.65773 33.89311 DYNA EXTERN> -168.45057 -478.42121 0.00000 -263.77285 0.00000 DYNA PRESS> 0.00000 -79.45083 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 -403.95592 257.18082 -661.13673 311.47840 DYNA PROP> 20.92828 -401.24036 263.99281 2.71555 320.06647 DYNA INTERN> 85.52909 102.01453 0.00000 29.97790 33.06025 DYNA EXTERN> -173.71374 -474.48309 0.00000 -263.52168 0.00000 DYNA PRESS> 0.00000 -213.37765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.95592 257.18082 -661.13673 311.47840 DYNA PROP> 20.92828 -401.27015 263.99281 2.68577 320.06647 DYNA INTERN> 85.52909 102.01453 0.00000 29.97790 33.06025 DYNA EXTERN> -173.71374 -474.48309 0.00000 -263.52168 0.00000 DYNA PRESS> 0.00000 -213.37765 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 -403.50797 237.83359 -641.34156 288.04647 DYNA PROP> 21.14282 -401.26203 244.86628 2.24594 290.44746 DYNA INTERN> 85.29504 112.96186 0.00000 38.38511 30.63242 DYNA EXTERN> -160.47991 -484.41343 0.00000 -263.72266 0.00000 DYNA PRESS> 0.00000 -193.63164 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 -403.43114 241.33617 -644.76731 292.28853 DYNA PROP> 21.86634 -401.33309 248.78380 2.09805 535.24804 DYNA INTERN> 86.17792 110.32079 0.00000 33.01596 30.74728 DYNA EXTERN> -161.59127 -477.07071 0.00000 -266.36728 0.00000 DYNA PRESS> 0.00000 -356.83202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.43114 241.33617 -644.76731 292.28853 DYNA PROP> 21.86634 -399.05004 248.78380 4.38110 535.24804 DYNA INTERN> 86.17792 110.32079 0.00000 33.01596 30.74728 DYNA EXTERN> -161.59127 -477.07071 0.00000 -266.36728 0.00000 DYNA PRESS> 0.00000 -356.83202 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 -404.05673 244.85926 -648.91599 296.55543 DYNA PROP> 20.81067 -401.40232 251.71440 2.65441 342.23199 DYNA INTERN> 74.26769 107.79295 0.00000 34.94631 30.61643 DYNA EXTERN> -161.94043 -469.96885 0.00000 -264.63009 0.00000 DYNA PRESS> 0.00000 -228.15466 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 -404.47177 251.16977 -655.64154 304.19826 DYNA PROP> 19.89834 -401.40266 257.48765 3.06911 163.64140 DYNA INTERN> 62.79444 101.82910 0.00000 44.32050 40.59932 DYNA EXTERN> -155.86162 -490.04977 0.00000 -259.27352 0.00000 DYNA PRESS> 0.00000 -109.09427 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> 990800 1981.60000 -404.47177 251.16977 -655.64154 304.19826 DYNA PROP> 19.89834 -402.80881 257.48765 1.66297 163.64140 DYNA INTERN> 62.79444 101.82910 0.00000 44.32050 40.59932 DYNA EXTERN> -155.86162 -490.04977 0.00000 -259.27352 0.00000 DYNA PRESS> 0.00000 -109.09427 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 -403.76524 245.60764 -649.37288 297.46182 DYNA PROP> 21.52702 -401.44821 252.69081 2.31703 404.14842 DYNA INTERN> 77.07554 104.20203 0.00000 39.77033 41.89961 DYNA EXTERN> -173.96620 -469.71035 0.00000 -268.64385 0.00000 DYNA PRESS> 0.00000 -269.43228 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 -404.05151 240.32427 -644.37578 291.06299 DYNA PROP> 21.21389 -401.47499 247.30966 2.57652 -200.05663 DYNA INTERN> 73.90933 96.53850 0.00000 41.60119 46.05875 DYNA EXTERN> -157.73807 -472.91502 0.00000 -271.83046 0.00000 DYNA PRESS> 0.00000 133.37109 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.76053 243.80161 -647.56214 295.27449 AVER PROP> 21.33125 -401.40900 250.85330 2.35152 223.07907 AVER INTERN> 81.10198 106.54109 0.00000 36.91129 34.93996 AVER EXTERN> -164.08097 -478.55165 0.00000 -264.42382 0.00000 AVER PRESS> 0.00000 -148.71938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1982.00000 0.39702 8.63815 8.91198 10.46189 FLUC PROP> 0.64408 0.11202 8.40276 0.41849 251.96396 FLUC INTERN> 6.58235 7.36923 0.00000 4.49321 4.18688 FLUC EXTERN> 6.27082 7.23952 0.00000 2.73067 0.00000 FLUC PRESS> 0.00000 167.97597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.60251526E-05 3.60251526E-05 E AT STEP 0 : -401.42703 -401.42703 CORR. COEFFICIENT : 9.28363166E-02 9.28363166E-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> 991000 1982.00000 -404.05151 240.32427 -644.37578 291.06299 DYNA PROP> 21.21389 -399.98078 247.30966 4.07073 -200.05663 DYNA INTERN> 73.90933 96.53850 0.00000 41.60119 46.05875 DYNA EXTERN> -157.73807 -472.91502 0.00000 -271.83046 0.00000 DYNA PRESS> 0.00000 133.37109 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 -403.61672 232.04249 -635.65921 281.03271 DYNA PROP> 21.52177 -401.60565 239.30021 2.01107 147.56087 DYNA INTERN> 78.21804 111.22421 0.00000 42.74965 40.89801 DYNA EXTERN> -173.24455 -463.16107 0.00000 -272.34350 0.00000 DYNA PRESS> 0.00000 -98.37391 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 -403.60607 249.64840 -653.25447 302.35569 DYNA PROP> 21.61798 -401.23280 256.65636 2.37327 470.58081 DYNA INTERN> 88.71284 89.49950 0.00000 37.69556 34.40298 DYNA EXTERN> -160.81307 -472.50588 0.00000 -270.24640 0.00000 DYNA PRESS> 0.00000 -313.72054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60607 249.64840 -653.25447 302.35569 DYNA PROP> 21.61798 -399.10456 256.65636 4.50150 470.58081 DYNA INTERN> 88.71284 89.49950 0.00000 37.69556 34.40298 DYNA EXTERN> -160.81307 -472.50588 0.00000 -270.24640 0.00000 DYNA PRESS> 0.00000 -313.72054 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 -403.28790 240.22985 -643.51775 290.94864 DYNA PROP> 22.32914 -401.47546 247.65606 1.81244 636.91018 DYNA INTERN> 82.23312 98.08308 0.00000 42.00138 34.61223 DYNA EXTERN> -158.42326 -470.18803 0.00000 -271.83627 0.00000 DYNA PRESS> 0.00000 -424.60679 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 -403.50931 242.89929 -646.40860 294.18167 DYNA PROP> 21.95047 -401.42642 250.19540 2.08289 315.24406 DYNA INTERN> 87.95218 95.01043 0.00000 46.70284 35.70535 DYNA EXTERN> -170.39230 -471.79226 0.00000 -269.59484 0.00000 DYNA PRESS> 0.00000 -210.16271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.50931 242.89929 -646.40860 294.18167 DYNA PROP> 21.95047 -402.28615 250.19540 1.22316 315.24406 DYNA INTERN> 87.95218 95.01043 0.00000 46.70284 35.70535 DYNA EXTERN> -170.39230 -471.79226 0.00000 -269.59484 0.00000 DYNA PRESS> 0.00000 -210.16271 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 -404.15159 258.02910 -662.18068 312.50577 DYNA PROP> 20.66776 -401.45622 264.65790 2.69537 -204.75063 DYNA INTERN> 72.93756 103.07436 0.00000 27.89447 40.23381 DYNA EXTERN> -157.89157 -477.00988 0.00000 -271.41944 0.00000 DYNA PRESS> 0.00000 136.50042 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 -403.95246 236.81764 -640.77011 286.81603 DYNA PROP> 21.01084 -401.42852 243.71479 2.52394 223.06435 DYNA INTERN> 77.94185 116.02116 0.00000 32.09656 35.00011 DYNA EXTERN> -164.07408 -466.49323 0.00000 -271.26249 0.00000 DYNA PRESS> 0.00000 -148.70957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.95246 236.81764 -640.77011 286.81603 DYNA PROP> 21.01084 -401.71965 243.71479 2.23281 223.06435 DYNA INTERN> 77.94185 116.02116 0.00000 32.09656 35.00011 DYNA EXTERN> -164.07408 -466.49323 0.00000 -271.26249 0.00000 DYNA PRESS> 0.00000 -148.70957 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 -403.59862 251.32806 -654.92669 304.38998 DYNA PROP> 21.12726 -401.32632 258.32236 2.27230 -83.53527 DYNA INTERN> 78.85846 112.20066 0.00000 34.20088 28.18839 DYNA EXTERN> -157.57660 -481.19791 0.00000 -269.60057 0.00000 DYNA PRESS> 0.00000 55.69018 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 -403.80594 248.44319 -652.24913 300.89602 DYNA PROP> 21.19180 -401.45833 255.09811 2.34761 195.09993 DYNA INTERN> 84.88450 108.67891 0.00000 41.33978 29.10538 DYNA EXTERN> -159.35151 -486.29914 0.00000 -270.60705 0.00000 DYNA PRESS> 0.00000 -130.06662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.80594 248.44319 -652.24913 300.89602 DYNA PROP> 21.19180 -402.80561 255.09811 1.00034 195.09993 DYNA INTERN> 84.88450 108.67891 0.00000 41.33978 29.10538 DYNA EXTERN> -159.35151 -486.29914 0.00000 -270.60705 0.00000 DYNA PRESS> 0.00000 -130.06662 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 -403.60739 236.20807 -639.81545 286.07775 DYNA PROP> 20.94988 -401.38575 242.88718 2.22164 607.08500 DYNA INTERN> 84.02055 112.20105 0.00000 34.07763 33.73685 DYNA EXTERN> -162.65108 -470.75506 0.00000 -270.44538 0.00000 DYNA PRESS> 0.00000 -404.72333 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 -403.73319 241.95110 -645.68429 293.03329 DYNA PROP> 20.33005 -401.44854 248.48225 2.28466 297.29561 DYNA INTERN> 83.97918 110.71495 0.00000 34.55897 34.24432 DYNA EXTERN> -156.05891 -486.91024 0.00000 -266.21257 0.00000 DYNA PRESS> 0.00000 -198.19708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.73200 245.03667 -648.76867 296.77031 AVER PROP> 21.19909 -401.41702 251.98607 2.31498 266.09016 AVER INTERN> 80.97943 106.45716 0.00000 36.59046 37.47487 AVER EXTERN> -163.80225 -475.73654 0.00000 -270.73182 0.00000 AVER PRESS> 0.00000 -177.39344 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1984.00000 0.40220 8.11825 8.37496 9.83222 FLUC PROP> 0.69034 0.10125 7.87291 0.42656 265.29671 FLUC INTERN> 5.96240 6.30946 0.00000 4.78694 4.24290 FLUC EXTERN> 6.24793 7.31933 0.00000 2.00509 0.00000 FLUC PRESS> 0.00000 176.86447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.94649279E-05 4.94649279E-05 E AT STEP 0 : -401.44177 -401.44177 CORR. COEFFICIENT : 0.14103059 0.14103059 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.73319 241.95110 -645.68429 293.03329 DYNA PROP> 20.33005 -404.40368 248.48225 -0.67049 297.29561 DYNA INTERN> 83.97918 110.71495 0.00000 34.55897 34.24432 DYNA EXTERN> -156.05891 -486.91024 0.00000 -266.21257 0.00000 DYNA PRESS> 0.00000 -198.19708 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 -403.78320 241.66116 -645.44436 292.68214 DYNA PROP> 20.14747 -401.54391 248.05378 2.23929 301.73208 DYNA INTERN> 77.68205 120.83645 0.00000 27.69067 36.19723 DYNA EXTERN> -165.30940 -472.16402 0.00000 -270.37734 0.00000 DYNA PRESS> 0.00000 -201.15472 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 -403.66483 240.80762 -644.47244 291.64839 DYNA PROP> 20.12623 -401.55107 247.23718 2.11376 39.33196 DYNA INTERN> 75.21727 109.74226 0.00000 37.81038 38.47294 DYNA EXTERN> -157.47290 -476.65133 0.00000 -271.59106 0.00000 DYNA PRESS> 0.00000 -26.22130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66483 240.80762 -644.47244 291.64839 DYNA PROP> 20.12623 -405.38387 247.23718 -1.71904 39.33196 DYNA INTERN> 75.21727 109.74226 0.00000 37.81038 38.47294 DYNA EXTERN> -157.47290 -476.65133 0.00000 -271.59106 0.00000 DYNA PRESS> 0.00000 -26.22130 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 -403.35716 237.17274 -640.52990 287.24609 DYNA PROP> 20.48811 -401.39479 243.98770 1.96237 -15.80056 DYNA INTERN> 73.34326 112.93361 0.00000 43.26059 39.96682 DYNA EXTERN> -166.86966 -474.48104 0.00000 -268.68347 0.00000 DYNA PRESS> 0.00000 10.53371 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 -403.23961 237.55242 -640.79203 287.70594 DYNA PROP> 20.54452 -401.27525 244.29228 1.96436 -121.64476 DYNA INTERN> 73.27254 105.82765 0.00000 45.95617 39.12542 DYNA EXTERN> -167.40493 -471.90188 0.00000 -265.66700 0.00000 DYNA PRESS> 0.00000 81.09650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23961 237.55242 -640.79203 287.70594 DYNA PROP> 20.54452 -400.41049 244.29228 2.82912 -121.64476 DYNA INTERN> 73.27254 105.82765 0.00000 45.95617 39.12542 DYNA EXTERN> -167.40493 -471.90188 0.00000 -265.66700 0.00000 DYNA PRESS> 0.00000 81.09650 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 -404.00152 254.78820 -658.78972 308.58064 DYNA PROP> 19.84629 -401.22757 260.86601 2.77394 14.81951 DYNA INTERN> 70.29724 102.37091 0.00000 35.58788 40.81347 DYNA EXTERN> -178.78733 -461.77658 0.00000 -267.29532 0.00000 DYNA PRESS> 0.00000 -9.87967 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 -403.40059 242.51409 -645.91468 293.71515 DYNA PROP> 21.08278 -401.23297 249.16498 2.16762 476.33096 DYNA INTERN> 80.08704 98.87887 0.00000 44.63940 44.45467 DYNA EXTERN> -171.33371 -473.69661 0.00000 -268.94434 0.00000 DYNA PRESS> 0.00000 -317.55398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.40059 242.51409 -645.91468 293.71515 DYNA PROP> 21.08278 -400.78164 249.16498 2.61894 476.33096 DYNA INTERN> 80.08704 98.87887 0.00000 44.63940 44.45467 DYNA EXTERN> -171.33371 -473.69661 0.00000 -268.94434 0.00000 DYNA PRESS> 0.00000 -317.55398 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 -403.54117 241.20160 -644.74277 292.12555 DYNA PROP> 20.22764 -401.32121 247.66163 2.21997 293.89325 DYNA INTERN> 75.19162 119.56954 0.00000 37.41255 37.43479 DYNA EXTERN> -169.77504 -474.00265 0.00000 -270.57359 0.00000 DYNA PRESS> 0.00000 -195.92883 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 -402.89958 231.00823 -633.90781 279.78010 DYNA PROP> 20.70490 -401.18655 237.75911 1.71304 -91.70549 DYNA INTERN> 79.52158 104.42231 0.00000 41.99407 46.83135 DYNA EXTERN> -168.34126 -470.04017 0.00000 -268.29570 0.00000 DYNA PRESS> 0.00000 61.13699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.89958 231.00823 -633.90781 279.78010 DYNA PROP> 20.70490 -400.40633 237.75911 2.49325 -91.70549 DYNA INTERN> 79.52158 104.42231 0.00000 41.99407 46.83135 DYNA EXTERN> -168.34126 -470.04017 0.00000 -268.29570 0.00000 DYNA PRESS> 0.00000 61.13699 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 -403.35549 250.43287 -653.78837 303.30579 DYNA PROP> 20.40614 -401.16166 256.78351 2.19383 -183.76499 DYNA INTERN> 74.64515 107.86373 0.00000 32.12929 36.82713 DYNA EXTERN> -167.70932 -472.46678 0.00000 -265.07756 0.00000 DYNA PRESS> 0.00000 122.50999 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 -403.56563 248.90059 -652.46622 301.45000 DYNA PROP> 19.98140 -401.22434 255.06795 2.34129 343.86826 DYNA INTERN> 73.20504 98.06712 0.00000 50.07603 37.79938 DYNA EXTERN> -158.71297 -489.79689 0.00000 -263.10392 0.00000 DYNA PRESS> 0.00000 -229.24550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.50904 244.62783 -648.13687 296.27515 AVER PROP> 20.44903 -401.34407 251.12336 2.16496 259.70247 AVER INTERN> 78.05926 108.96365 0.00000 38.10481 38.17114 AVER EXTERN> -167.54337 -475.50193 0.00000 -268.39043 0.00000 AVER PRESS> 0.00000 -173.13498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1986.00000 0.37700 8.70363 8.93275 10.54119 FLUC PROP> 0.63243 0.13051 8.47969 0.38201 274.79614 FLUC INTERN> 6.29035 6.40607 0.00000 5.14801 4.27601 FLUC EXTERN> 6.22492 5.96991 0.00000 2.46051 0.00000 FLUC PRESS> 0.00000 183.19742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.76520949E-04 3.76520949E-04 E AT STEP 0 : -401.53252 -401.53252 CORR. COEFFICIENT : 0.83281940 0.83281940 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56563 248.90059 -652.46622 301.45000 DYNA PROP> 19.98140 -405.18952 255.06795 -1.62390 343.86826 DYNA INTERN> 73.20504 98.06712 0.00000 50.07603 37.79938 DYNA EXTERN> -158.71297 -489.79689 0.00000 -263.10392 0.00000 DYNA PRESS> 0.00000 -229.24550 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 -402.74207 232.96692 -635.70899 282.15231 DYNA PROP> 20.77909 -400.81019 239.48442 1.93188 640.83921 DYNA INTERN> 77.76028 121.01927 0.00000 41.06963 35.88973 DYNA EXTERN> -175.98569 -475.27314 0.00000 -260.18907 0.00000 DYNA PRESS> 0.00000 -427.22614 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 -403.17220 244.50786 -647.68006 296.12984 DYNA PROP> 20.09827 -400.85732 250.88023 2.31489 33.95179 DYNA INTERN> 82.54928 105.28703 0.00000 36.00452 41.43968 DYNA EXTERN> -174.89836 -473.52329 0.00000 -264.53892 0.00000 DYNA PRESS> 0.00000 -22.63452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.17220 244.50786 -647.68006 296.12984 DYNA PROP> 20.09827 -400.59869 250.88023 2.57351 33.95179 DYNA INTERN> 82.54928 105.28703 0.00000 36.00452 41.43968 DYNA EXTERN> -174.89836 -473.52329 0.00000 -264.53892 0.00000 DYNA PRESS> 0.00000 -22.63452 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 -402.76307 248.07523 -650.83830 300.45039 DYNA PROP> 20.71066 -401.05293 254.95348 1.71014 283.79033 DYNA INTERN> 72.96287 109.10641 0.00000 34.53143 50.60059 DYNA EXTERN> -177.04254 -477.28934 0.00000 -263.70772 0.00000 DYNA PRESS> 0.00000 -189.19355 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 -403.15357 235.67483 -638.82840 285.43194 DYNA PROP> 20.79948 -401.30116 242.47637 1.85241 453.84539 DYNA INTERN> 83.68801 109.00423 0.00000 42.71106 45.25822 DYNA EXTERN> -178.33860 -473.33176 0.00000 -267.81956 0.00000 DYNA PRESS> 0.00000 -302.56360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15357 235.67483 -638.82840 285.43194 DYNA PROP> 20.79948 -401.10827 242.47637 2.04530 453.84539 DYNA INTERN> 83.68801 109.00423 0.00000 42.71106 45.25822 DYNA EXTERN> -178.33860 -473.33176 0.00000 -267.81956 0.00000 DYNA PRESS> 0.00000 -302.56360 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 -402.74333 235.22942 -637.97275 284.89248 DYNA PROP> 21.88991 -401.25820 242.36326 1.48513 187.47957 DYNA INTERN> 88.44479 114.47366 0.00000 35.98482 38.53895 DYNA EXTERN> -168.72325 -479.75144 0.00000 -266.94029 0.00000 DYNA PRESS> 0.00000 -124.98638 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 -403.82615 251.17278 -654.99893 304.20191 DYNA PROP> 20.42838 -401.22318 257.47618 2.60297 -108.61511 DYNA INTERN> 72.91414 118.55872 0.00000 29.51697 33.73026 DYNA EXTERN> -169.26388 -473.27961 0.00000 -267.17552 0.00000 DYNA PRESS> 0.00000 72.41007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.82615 251.17278 -654.99893 304.20191 DYNA PROP> 20.42838 -402.23484 257.47618 1.59131 -108.61511 DYNA INTERN> 72.91414 118.55872 0.00000 29.51697 33.73026 DYNA EXTERN> -169.26388 -473.27961 0.00000 -267.17552 0.00000 DYNA PRESS> 0.00000 72.41007 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 -402.83594 230.52180 -633.35774 279.19097 DYNA PROP> 21.96949 -401.21296 237.81995 1.62298 -31.67690 DYNA INTERN> 76.52148 118.76175 0.00000 34.10035 45.23309 DYNA EXTERN> -170.95891 -469.94546 0.00000 -267.07004 0.00000 DYNA PRESS> 0.00000 21.11793 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 -403.59508 234.97590 -638.57098 284.58544 DYNA PROP> 21.36130 -401.23225 241.93112 2.36283 493.56856 DYNA INTERN> 80.96111 115.66125 0.00000 38.26691 36.27702 DYNA EXTERN> -174.84789 -466.40478 0.00000 -268.48459 0.00000 DYNA PRESS> 0.00000 -329.04571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.59508 234.97590 -638.57098 284.58544 DYNA PROP> 21.36130 -401.26321 241.93112 2.33187 493.56856 DYNA INTERN> 80.96111 115.66125 0.00000 38.26691 36.27702 DYNA EXTERN> -174.84789 -466.40478 0.00000 -268.48459 0.00000 DYNA PRESS> 0.00000 -329.04571 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 -403.59719 249.87186 -653.46905 302.62633 DYNA PROP> 21.56887 -401.03284 256.77446 2.56436 75.27822 DYNA INTERN> 77.62716 108.57976 0.00000 33.71597 30.26704 DYNA EXTERN> -163.95781 -477.26944 0.00000 -262.43173 0.00000 DYNA PRESS> 0.00000 -50.18548 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 -403.97906 257.24962 -661.22867 311.56172 DYNA PROP> 20.20537 -401.09019 263.77163 2.88887 310.87725 DYNA INTERN> 68.96568 118.41987 0.00000 33.81725 36.35091 DYNA EXTERN> -182.76402 -471.06219 0.00000 -264.95617 0.00000 DYNA PRESS> 0.00000 -207.25150 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.32493 246.08345 -649.40838 298.03808 AVER PROP> 20.62620 -401.10633 252.73502 2.21860 257.12341 AVER INTERN> 78.80494 110.92094 0.00000 34.13967 37.70553 AVER EXTERN> -172.41696 -473.34027 0.00000 -265.22223 0.00000 AVER PRESS> 0.00000 -171.41560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1988.00000 0.42519 9.04518 9.28849 10.95485 FLUC PROP> 0.74563 0.17050 8.82300 0.40863 278.09193 FLUC INTERN> 6.74162 6.26728 0.00000 4.64443 4.67386 FLUC EXTERN> 6.73372 6.09309 0.00000 2.95830 0.00000 FLUC PRESS> 0.00000 185.39462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.05780106E-04 -3.05780106E-04 E AT STEP 0 : -400.95329 -400.95329 CORR. COEFFICIENT : -0.51771555 -0.51771555 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.97906 257.24962 -661.22867 311.56172 DYNA PROP> 20.20537 -401.30873 263.77163 2.67033 310.87725 DYNA INTERN> 68.96568 118.41987 0.00000 33.81725 36.35091 DYNA EXTERN> -182.76402 -471.06219 0.00000 -264.95617 0.00000 DYNA PRESS> 0.00000 -207.25150 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 -403.46709 239.29017 -642.75726 289.81057 DYNA PROP> 21.56659 -401.20739 246.42737 2.25970 354.43530 DYNA INTERN> 81.21347 108.61130 0.00000 38.11558 45.37373 DYNA EXTERN> -168.57772 -480.99971 0.00000 -266.49392 0.00000 DYNA PRESS> 0.00000 -236.29020 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 -403.65916 243.42329 -647.08245 294.81629 DYNA PROP> 20.99834 -401.25667 250.22054 2.40249 446.09773 DYNA INTERN> 79.43419 104.07274 0.00000 46.52291 39.00418 DYNA EXTERN> -163.00410 -484.69706 0.00000 -268.41530 0.00000 DYNA PRESS> 0.00000 -297.39849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.65916 243.42329 -647.08245 294.81629 DYNA PROP> 20.99834 -403.72809 250.22054 -0.06893 446.09773 DYNA INTERN> 79.43419 104.07274 0.00000 46.52291 39.00418 DYNA EXTERN> -163.00410 -484.69706 0.00000 -268.41530 0.00000 DYNA PRESS> 0.00000 -297.39849 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 -403.46280 247.12982 -650.59262 299.30537 DYNA PROP> 20.88067 -401.16568 254.08668 2.29712 135.77838 DYNA INTERN> 76.61828 111.75309 0.00000 31.93421 35.83843 DYNA EXTERN> -155.71408 -484.60615 0.00000 -266.41641 0.00000 DYNA PRESS> 0.00000 -90.51892 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 -403.33367 257.03451 -660.36817 311.30120 DYNA PROP> 21.24746 -400.91517 263.80684 2.41849 94.47325 DYNA INTERN> 76.27524 110.10793 0.00000 30.43883 39.91073 DYNA EXTERN> -170.83623 -483.29898 0.00000 -262.96569 0.00000 DYNA PRESS> 0.00000 -62.98217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33367 257.03451 -660.36817 311.30120 DYNA PROP> 21.24746 -401.99364 263.80684 1.34003 94.47325 DYNA INTERN> 76.27524 110.10793 0.00000 30.43883 39.91073 DYNA EXTERN> -170.83623 -483.29898 0.00000 -262.96569 0.00000 DYNA PRESS> 0.00000 -62.98217 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 -403.16993 243.91952 -647.08945 295.41729 DYNA PROP> 21.42039 -400.87272 250.87493 2.29721 496.38318 DYNA INTERN> 85.80292 118.08619 0.00000 28.18147 37.32218 DYNA EXTERN> -168.92732 -483.01005 0.00000 -264.54484 0.00000 DYNA PRESS> 0.00000 -330.92212 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 -403.22391 248.45258 -651.67649 300.90741 DYNA PROP> 21.15637 -400.91235 255.39123 2.31155 356.76863 DYNA INTERN> 71.01893 126.89468 0.00000 29.29060 37.30998 DYNA EXTERN> -175.68863 -470.37099 0.00000 -270.13106 0.00000 DYNA PRESS> 0.00000 -237.84575 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.22391 248.45258 -651.67649 300.90741 DYNA PROP> 21.15637 -402.50301 255.39123 0.72089 356.76863 DYNA INTERN> 71.01893 126.89468 0.00000 29.29060 37.30998 DYNA EXTERN> -175.68863 -470.37099 0.00000 -270.13106 0.00000 DYNA PRESS> 0.00000 -237.84575 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 -403.69897 258.63611 -662.33508 313.24094 DYNA PROP> 20.67485 -401.01341 265.26947 2.68556 201.59538 DYNA INTERN> 74.46911 104.33825 0.00000 29.62627 33.07366 DYNA EXTERN> -157.89991 -479.15598 0.00000 -266.78649 0.00000 DYNA PRESS> 0.00000 -134.39692 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 -403.60830 239.96724 -643.57554 290.63059 DYNA PROP> 20.87146 -401.12630 246.64291 2.48200 199.67295 DYNA INTERN> 88.52285 105.35451 0.00000 33.29006 37.27153 DYNA EXTERN> -164.72114 -475.83976 0.00000 -267.45358 0.00000 DYNA PRESS> 0.00000 -133.11530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60830 239.96724 -643.57554 290.63059 DYNA PROP> 20.87146 -402.32940 246.64291 1.27890 199.67295 DYNA INTERN> 88.52285 105.35451 0.00000 33.29006 37.27153 DYNA EXTERN> -164.72114 -475.83976 0.00000 -267.45358 0.00000 DYNA PRESS> 0.00000 -133.11530 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 -404.20603 250.15325 -654.35928 302.96712 DYNA PROP> 19.65798 -401.04370 256.28578 3.16234 513.92271 DYNA INTERN> 73.43602 106.86214 0.00000 43.15601 36.05301 DYNA EXTERN> -171.79757 -474.66018 0.00000 -267.40872 0.00000 DYNA PRESS> 0.00000 -342.61514 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 -403.45997 237.03693 -640.49690 287.08161 DYNA PROP> 20.68625 -401.27881 243.93267 2.18116 309.69813 DYNA INTERN> 72.47593 109.38529 0.00000 37.59465 37.79921 DYNA EXTERN> -143.51738 -486.41993 0.00000 -267.81466 0.00000 DYNA PRESS> 0.00000 -206.46542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.37591 246.59207 -649.96797 298.65409 AVER PROP> 21.04703 -401.06391 253.52810 2.31199 248.29342 AVER INTERN> 79.72726 110.96805 0.00000 34.25911 37.14942 AVER EXTERN> -166.53279 -478.94488 0.00000 -266.59414 0.00000 AVER PRESS> 0.00000 -165.52895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1990.00000 0.36566 8.50241 8.70471 10.29749 FLUC PROP> 0.54307 0.15295 8.31803 0.36443 226.59360 FLUC INTERN> 5.95648 7.49406 0.00000 4.99765 3.86158 FLUC EXTERN> 6.85764 7.26730 0.00000 2.17960 0.00000 FLUC PRESS> 0.00000 151.06240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.26445350E-05 6.26445350E-05 E AT STEP 0 : -401.09527 -401.09527 CORR. COEFFICIENT : 0.11823714 0.11823714 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.45997 237.03693 -640.49690 287.08161 DYNA PROP> 20.68625 -399.82563 243.93267 3.63434 309.69813 DYNA INTERN> 72.47593 109.38529 0.00000 37.59465 37.79921 DYNA EXTERN> -143.51738 -486.41993 0.00000 -267.81466 0.00000 DYNA PRESS> 0.00000 -206.46542 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 -403.01383 238.01259 -641.02642 288.26326 DYNA PROP> 21.31119 -401.10497 244.96986 1.90886 195.24757 DYNA INTERN> 87.03795 99.85251 0.00000 44.48022 36.96398 DYNA EXTERN> -163.52364 -476.65092 0.00000 -269.18652 0.00000 DYNA PRESS> 0.00000 -130.16505 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 -402.46460 225.63930 -628.10390 273.27764 DYNA PROP> 21.91944 -401.20941 233.24556 1.25519 471.64875 DYNA INTERN> 80.11033 114.58935 0.00000 41.29019 40.60479 DYNA EXTERN> -159.36425 -478.08038 0.00000 -267.25393 0.00000 DYNA PRESS> 0.00000 -314.43250 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> 995200 1990.40000 -402.46460 225.63930 -628.10390 273.27764 DYNA PROP> 21.91944 -400.39127 233.24556 2.07333 471.64875 DYNA INTERN> 80.11033 114.58935 0.00000 41.29019 40.60479 DYNA EXTERN> -159.36425 -478.08038 0.00000 -267.25393 0.00000 DYNA PRESS> 0.00000 -314.43250 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 -403.22388 245.53567 -648.75955 297.37466 DYNA PROP> 20.72427 -400.83393 252.26226 2.38995 157.13503 DYNA INTERN> 83.85342 100.23683 0.00000 44.14797 33.58097 DYNA EXTERN> -172.99212 -470.81855 0.00000 -266.76806 0.00000 DYNA PRESS> 0.00000 -104.75669 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 -403.40189 259.04976 -662.45165 313.74192 DYNA PROP> 20.19511 -400.82354 265.51333 2.57835 438.05425 DYNA INTERN> 69.56441 114.01208 0.00000 28.63404 33.98623 DYNA EXTERN> -167.27034 -477.80631 0.00000 -263.57177 0.00000 DYNA PRESS> 0.00000 -292.03617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.40189 259.04976 -662.45165 313.74192 DYNA PROP> 20.19511 -401.73638 265.51333 1.66552 438.05425 DYNA INTERN> 69.56441 114.01208 0.00000 28.63404 33.98623 DYNA EXTERN> -167.27034 -477.80631 0.00000 -263.57177 0.00000 DYNA PRESS> 0.00000 -292.03617 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 -402.83782 229.18512 -632.02294 277.57207 DYNA PROP> 21.78473 -400.92426 236.51538 1.91356 128.76498 DYNA INTERN> 82.97040 127.62609 0.00000 24.57249 39.46035 DYNA EXTERN> -160.78553 -480.25543 0.00000 -265.61130 0.00000 DYNA PRESS> 0.00000 -85.84332 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 -403.78574 242.43015 -646.21588 293.61348 DYNA PROP> 20.43809 -401.14145 249.00836 2.64429 271.45498 DYNA INTERN> 80.59195 118.61515 0.00000 29.33733 34.36069 DYNA EXTERN> -167.40181 -474.81800 0.00000 -266.90119 0.00000 DYNA PRESS> 0.00000 -180.96999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.78574 242.43015 -646.21588 293.61348 DYNA PROP> 20.43809 -400.16988 249.00836 3.61586 271.45498 DYNA INTERN> 80.59195 118.61515 0.00000 29.33733 34.36069 DYNA EXTERN> -167.40181 -474.81800 0.00000 -266.90119 0.00000 DYNA PRESS> 0.00000 -180.96999 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 -403.75991 258.06586 -661.82577 312.55030 DYNA PROP> 19.82369 -401.11151 264.29213 2.64840 180.41185 DYNA INTERN> 66.61500 113.88484 0.00000 29.14119 35.92628 DYNA EXTERN> -162.81831 -480.82341 0.00000 -263.75136 0.00000 DYNA PRESS> 0.00000 -120.27457 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 -403.74783 265.59930 -669.34712 321.67424 DYNA PROP> 20.00797 -401.14844 271.78955 2.59938 -180.47344 DYNA INTERN> 67.11413 107.87420 0.00000 40.42628 31.77852 DYNA EXTERN> -176.72613 -474.36303 0.00000 -265.45109 0.00000 DYNA PRESS> 0.00000 120.31563 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99249 OLD TEMPERATURE - 321.6742 NEW TEMPERATURE - 316.8596 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -7.3911964 VELOCITY : -3.75254770E-14 6.86301454E-15 -1.06969785E-02 ANGULAR MOMENTUM : 500.89837 329.14447 3.05586885E-10 KINETIC ENERGY : 0.20122645 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.28296 261.06417 -669.34712 316.18162 DYNA PROP> 20.00797 -406.22124 267.25316 2.06172 -180.97097 DYNA INTERN> 67.11413 107.87420 0.00000 40.42628 31.77852 DYNA EXTERN> -176.72613 -474.36303 0.00000 -265.45109 0.00000 DYNA PRESS> 0.00000 120.64732 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 -407.71835 253.81466 -661.53301 307.40156 DYNA PROP> 20.68151 -405.82759 260.47463 1.89076 -18.29386 DYNA INTERN> 71.77083 114.39875 0.00000 31.53293 35.09358 DYNA EXTERN> -169.81842 -482.41868 0.00000 -262.09200 0.00000 DYNA PRESS> 0.00000 12.19591 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 -408.24059 252.67773 -660.91831 306.02459 DYNA PROP> 19.75461 -405.68504 258.88965 2.55555 330.58246 DYNA INTERN> 76.10154 109.47625 0.00000 31.59825 32.33392 DYNA EXTERN> -170.61723 -476.73970 0.00000 -263.07133 0.00000 DYNA PRESS> 0.00000 -220.38831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.22430 245.38929 -649.61359 297.19737 AVER PROP> 20.67532 -401.97778 252.12729 2.24652 239.60446 AVER INTERN> 76.53969 111.80698 0.00000 34.94680 37.44931 AVER EXTERN> -166.59931 -478.05881 0.00000 -265.69826 0.00000 AVER PRESS> 0.00000 -159.73631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1992.00000 1.88907 9.23318 9.76480 11.18255 FLUC PROP> 0.68164 1.88144 9.00971 0.43004 231.12123 FLUC INTERN> 5.83168 7.89446 0.00000 5.28872 4.53216 FLUC EXTERN> 6.69416 6.10156 0.00000 2.06613 0.00000 FLUC PRESS> 0.00000 154.08082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.53474427E-03 -4.53474427E-03 E AT STEP 0 : -399.70814 -399.70814 CORR. COEFFICIENT : -0.69578050 -0.69578050 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.24059 252.67773 -660.91831 306.02459 DYNA PROP> 19.75461 -404.17532 258.88965 4.06527 330.58246 DYNA INTERN> 76.10154 109.47625 0.00000 31.59825 32.33392 DYNA EXTERN> -170.61723 -476.73970 0.00000 -263.07133 0.00000 DYNA PRESS> 0.00000 -220.38831 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 -407.98038 227.17228 -635.15266 275.13427 DYNA PROP> 20.17599 -405.82774 233.62197 2.15265 258.32693 DYNA INTERN> 69.00926 128.21524 0.00000 33.07777 36.65385 DYNA EXTERN> -164.06421 -470.98432 0.00000 -267.06025 0.00000 DYNA PRESS> 0.00000 -172.21795 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 -408.04886 257.33092 -665.37978 311.66019 DYNA PROP> 19.81117 -405.70533 263.51132 2.34353 -216.52577 DYNA INTERN> 73.61140 102.28460 0.00000 38.58600 32.05551 DYNA EXTERN> -169.51799 -478.92217 0.00000 -263.47714 0.00000 DYNA PRESS> 0.00000 144.35051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04886 257.33092 -665.37978 311.66019 DYNA PROP> 19.81117 -405.65400 263.51132 2.39486 -216.52577 DYNA INTERN> 73.61140 102.28460 0.00000 38.58600 32.05551 DYNA EXTERN> -169.51799 -478.92217 0.00000 -263.47714 0.00000 DYNA PRESS> 0.00000 144.35051 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 -407.53091 240.52914 -648.06004 291.31111 DYNA PROP> 20.20395 -405.68510 246.83322 1.84580 0.05306 DYNA INTERN> 72.29880 103.02638 0.00000 33.69781 42.55610 DYNA EXTERN> -166.77943 -467.17550 0.00000 -265.68420 0.00000 DYNA PRESS> 0.00000 -0.03538 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 -407.55794 256.04327 -663.60122 310.10069 DYNA PROP> 20.24232 -405.50965 262.20433 2.04829 705.46774 DYNA INTERN> 74.62246 108.70712 0.00000 31.56070 32.39441 DYNA EXTERN> -177.52216 -465.86424 0.00000 -267.49951 0.00000 DYNA PRESS> 0.00000 -470.31183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.55794 256.04327 -663.60122 310.10069 DYNA PROP> 20.24232 -405.35036 262.20433 2.20759 705.46774 DYNA INTERN> 74.62246 108.70712 0.00000 31.56070 32.39441 DYNA EXTERN> -177.52216 -465.86424 0.00000 -267.49951 0.00000 DYNA PRESS> 0.00000 -470.31183 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 -407.32913 222.79212 -630.12125 269.82935 DYNA PROP> 20.68077 -405.58993 229.36349 1.73920 217.39029 DYNA INTERN> 78.49206 126.48539 0.00000 30.55565 32.23916 DYNA EXTERN> -167.15516 -466.28007 0.00000 -264.45830 0.00000 DYNA PRESS> 0.00000 -144.92686 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 -407.53403 241.80943 -649.34346 292.86171 DYNA PROP> 20.50715 -405.52526 248.21399 2.00877 211.45966 DYNA INTERN> 82.10347 104.81309 0.00000 36.13460 30.81384 DYNA EXTERN> -162.32131 -474.25239 0.00000 -266.63476 0.00000 DYNA PRESS> 0.00000 -140.97311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.53403 241.80943 -649.34346 292.86171 DYNA PROP> 20.50715 -404.92078 248.21399 2.61324 211.45966 DYNA INTERN> 82.10347 104.81309 0.00000 36.13460 30.81384 DYNA EXTERN> -162.32131 -474.25239 0.00000 -266.63476 0.00000 DYNA PRESS> 0.00000 -140.97311 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 -407.82046 246.89011 -654.71058 299.01505 DYNA PROP> 19.77612 -405.54164 253.01731 2.27882 576.27820 DYNA INTERN> 70.52960 108.29939 0.00000 36.88792 35.88475 DYNA EXTERN> -169.95365 -472.32175 0.00000 -264.03683 0.00000 DYNA PRESS> 0.00000 -384.18547 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 -407.87278 237.58258 -645.45536 287.74246 DYNA PROP> 19.49925 -405.71825 243.98299 2.15454 -15.60181 DYNA INTERN> 71.86760 106.81941 0.00000 38.59501 36.79249 DYNA EXTERN> -176.11154 -455.71482 0.00000 -267.70350 0.00000 DYNA PRESS> 0.00000 10.40121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.87278 237.58258 -645.45536 287.74246 DYNA PROP> 19.49925 -404.75326 243.98299 3.11952 -15.60181 DYNA INTERN> 71.86760 106.81941 0.00000 38.59501 36.79249 DYNA EXTERN> -176.11154 -455.71482 0.00000 -267.70350 0.00000 DYNA PRESS> 0.00000 10.40121 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 -407.81672 240.25657 -648.07328 290.98099 DYNA PROP> 20.35344 -405.63063 246.68653 2.18609 501.69591 DYNA INTERN> 78.62278 97.04862 0.00000 43.42904 33.88129 DYNA EXTERN> -159.65543 -477.13049 0.00000 -264.26910 0.00000 DYNA PRESS> 0.00000 -334.46394 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 -408.10641 253.48325 -661.58966 307.00018 DYNA PROP> 19.15711 -405.59495 259.22437 2.51146 350.38697 DYNA INTERN> 71.47565 103.99950 0.00000 36.83380 33.44057 DYNA EXTERN> -171.12306 -471.96322 0.00000 -264.25291 0.00000 DYNA PRESS> 0.00000 -233.59132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.75416 242.25729 -650.01144 293.40412 AVER PROP> 20.18565 -405.64239 248.59260 2.11177 254.37307 AVER INTERN> 75.20237 110.68375 0.00000 33.49958 35.64955 AVER EXTERN> -167.51383 -472.00641 0.00000 -265.52645 0.00000 AVER PRESS> 0.00000 -169.58205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1994.00000 0.36994 8.53504 8.74594 10.33701 FLUC PROP> 0.64521 0.09909 8.31724 0.38422 288.21259 FLUC INTERN> 6.14729 7.05703 0.00000 4.54082 3.81105 FLUC EXTERN> 7.37164 7.21935 0.00000 1.77488 0.00000 FLUC PRESS> 0.00000 192.14172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02793637E-04 1.02793637E-04 E AT STEP 0 : -405.69384 -405.69384 CORR. COEFFICIENT : 0.29945339 0.29945339 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.10641 253.48325 -661.58966 307.00018 DYNA PROP> 19.15711 -404.54360 259.22437 3.56281 350.38697 DYNA INTERN> 71.47565 103.99950 0.00000 36.83380 33.44057 DYNA EXTERN> -171.12306 -471.96322 0.00000 -264.25291 0.00000 DYNA PRESS> 0.00000 -233.59132 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 -407.33435 241.65262 -648.98697 292.67179 DYNA PROP> 20.52776 -405.61392 248.21745 1.72044 214.85599 DYNA INTERN> 74.06345 109.44911 0.00000 39.10492 39.71786 DYNA EXTERN> -167.28724 -482.38861 0.00000 -261.64645 0.00000 DYNA PRESS> 0.00000 -143.23733 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 -408.35000 257.05280 -665.40279 311.32335 DYNA PROP> 19.33836 -405.61767 262.88692 2.73232 559.25541 DYNA INTERN> 75.25045 120.77181 0.00000 36.27135 31.60848 DYNA EXTERN> -181.28214 -484.80327 0.00000 -263.21948 0.00000 DYNA PRESS> 0.00000 -372.83694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.35000 257.05280 -665.40279 311.32335 DYNA PROP> 19.33836 -407.06294 262.88692 1.28706 559.25541 DYNA INTERN> 75.25045 120.77181 0.00000 36.27135 31.60848 DYNA EXTERN> -181.28214 -484.80327 0.00000 -263.21948 0.00000 DYNA PRESS> 0.00000 -372.83694 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 -407.79165 248.33684 -656.12849 300.76723 DYNA PROP> 19.70324 -405.77604 254.55323 2.01561 163.53840 DYNA INTERN> 66.07033 117.90498 0.00000 36.79854 37.42792 DYNA EXTERN> -168.07250 -479.84989 0.00000 -266.40788 0.00000 DYNA PRESS> 0.00000 -109.02560 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 -407.63198 245.23266 -652.86464 297.00767 DYNA PROP> 19.99603 -405.64713 251.53496 1.98485 206.27693 DYNA INTERN> 72.66071 117.96653 0.00000 31.09882 41.97024 DYNA EXTERN> -171.41800 -474.83203 0.00000 -270.31090 0.00000 DYNA PRESS> 0.00000 -137.51795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.63198 245.23266 -652.86464 297.00767 DYNA PROP> 19.99603 -405.60209 251.53496 2.02989 206.27693 DYNA INTERN> 72.66071 117.96653 0.00000 31.09882 41.97024 DYNA EXTERN> -171.41800 -474.83203 0.00000 -270.31090 0.00000 DYNA PRESS> 0.00000 -137.51795 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 -407.23090 241.59629 -648.82719 292.60357 DYNA PROP> 21.55024 -405.84521 248.52545 1.38569 431.56637 DYNA INTERN> 87.61737 109.74161 0.00000 33.84460 29.89796 DYNA EXTERN> -162.53551 -479.91981 0.00000 -267.47340 0.00000 DYNA PRESS> 0.00000 -287.71091 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 -408.55931 248.39709 -656.95640 300.84020 DYNA PROP> 18.73488 -405.53037 253.93545 3.02894 656.44823 DYNA INTERN> 75.04713 102.22823 0.00000 31.49406 35.50470 DYNA EXTERN> -166.02628 -467.02065 0.00000 -268.18359 0.00000 DYNA PRESS> 0.00000 -437.63215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.55931 248.39709 -656.95640 300.84020 DYNA PROP> 18.73488 -405.97617 253.93545 2.58314 656.44823 DYNA INTERN> 75.04713 102.22823 0.00000 31.49406 35.50470 DYNA EXTERN> -166.02628 -467.02065 0.00000 -268.18359 0.00000 DYNA PRESS> 0.00000 -437.63215 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 -407.69341 241.44358 -649.13698 292.41861 DYNA PROP> 20.65914 -405.73217 247.88593 1.96124 61.09733 DYNA INTERN> 85.01162 103.02298 0.00000 33.21079 40.36807 DYNA EXTERN> -163.23717 -479.97976 0.00000 -267.53351 0.00000 DYNA PRESS> 0.00000 -40.73155 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 -407.87925 245.84245 -653.72170 297.74620 DYNA PROP> 19.72052 -405.41232 251.90382 2.46693 415.86075 DYNA INTERN> 71.64213 103.30304 0.00000 35.70614 38.38297 DYNA EXTERN> -167.08590 -471.38663 0.00000 -264.28345 0.00000 DYNA PRESS> 0.00000 -277.24050 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.87925 245.84245 -653.72170 297.74620 DYNA PROP> 19.72052 -404.20075 251.90382 3.67850 415.86075 DYNA INTERN> 71.64213 103.30304 0.00000 35.70614 38.38297 DYNA EXTERN> -167.08590 -471.38663 0.00000 -264.28345 0.00000 DYNA PRESS> 0.00000 -277.24050 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 -408.00004 252.01089 -660.01093 305.21697 DYNA PROP> 19.62039 -405.47402 258.10667 2.52602 317.99795 DYNA INTERN> 65.34328 113.75608 0.00000 37.74724 36.21059 DYNA EXTERN> -170.73309 -476.23988 0.00000 -266.09515 0.00000 DYNA PRESS> 0.00000 -211.99863 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 -408.16222 260.11069 -668.27291 315.02684 DYNA PROP> 20.08272 -405.51757 266.16710 2.64465 522.47797 DYNA INTERN> 80.02138 100.27558 0.00000 31.48594 31.27392 DYNA EXTERN> -173.65046 -470.34679 0.00000 -267.33248 0.00000 DYNA PRESS> 0.00000 -348.31865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.73521 245.24806 -652.98327 297.02633 AVER PROP> 20.17667 -405.62659 251.57332 2.10862 250.56359 AVER INTERN> 74.65265 109.09889 0.00000 35.65851 36.19847 AVER EXTERN> -168.29867 -474.80477 0.00000 -265.48835 0.00000 AVER PRESS> 0.00000 -167.04239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1996.00000 0.34970 9.05972 9.25232 10.97247 FLUC PROP> 0.62390 0.11142 8.87420 0.37114 247.37868 FLUC INTERN> 5.96582 6.94037 0.00000 3.76780 4.36635 FLUC EXTERN> 7.66520 6.33977 0.00000 2.83293 0.00000 FLUC PRESS> 0.00000 164.91912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.78259566E-04 1.78259566E-04 E AT STEP 0 : -405.71580 -405.71580 CORR. COEFFICIENT : 0.46182725 0.46182725 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.16222 260.11069 -668.27291 315.02684 DYNA PROP> 20.08272 -403.61873 266.16710 4.54348 522.47797 DYNA INTERN> 80.02138 100.27558 0.00000 31.48594 31.27392 DYNA EXTERN> -173.65046 -470.34679 0.00000 -267.33248 0.00000 DYNA PRESS> 0.00000 -348.31865 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 -407.94680 234.77209 -642.71888 284.33860 DYNA PROP> 20.34032 -405.64265 241.14205 2.30415 337.16081 DYNA INTERN> 75.43448 113.88598 0.00000 39.59576 38.88647 DYNA EXTERN> -168.74100 -473.78461 0.00000 -267.99597 0.00000 DYNA PRESS> 0.00000 -224.77387 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 -407.96074 234.16806 -642.12880 283.60704 DYNA PROP> 20.86388 -405.77142 240.63891 2.18932 102.33235 DYNA INTERN> 80.45622 111.05485 0.00000 42.10402 33.02173 DYNA EXTERN> -171.63969 -467.05438 0.00000 -270.07154 0.00000 DYNA PRESS> 0.00000 -68.22157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.96074 234.16806 -642.12880 283.60704 DYNA PROP> 20.86388 -405.88380 240.63891 2.07695 102.33235 DYNA INTERN> 80.45622 111.05485 0.00000 42.10402 33.02173 DYNA EXTERN> -171.63969 -467.05438 0.00000 -270.07154 0.00000 DYNA PRESS> 0.00000 -68.22157 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 -408.38184 244.52561 -652.90745 296.15134 DYNA PROP> 20.04737 -405.84613 250.74941 2.53571 363.49855 DYNA INTERN> 69.26154 110.62988 0.00000 37.37104 39.55548 DYNA EXTERN> -163.53362 -477.16061 0.00000 -269.03115 0.00000 DYNA PRESS> 0.00000 -242.33236 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 -408.11582 248.46023 -656.57605 300.91666 DYNA PROP> 19.65503 -405.79034 254.69887 2.32548 415.15417 DYNA INTERN> 77.91205 107.22002 0.00000 40.50120 32.77816 DYNA EXTERN> -169.92232 -474.46226 0.00000 -270.60290 0.00000 DYNA PRESS> 0.00000 -276.76945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.11582 248.46023 -656.57605 300.91666 DYNA PROP> 19.65503 -406.54477 254.69887 1.57106 415.15417 DYNA INTERN> 77.91205 107.22002 0.00000 40.50120 32.77816 DYNA EXTERN> -169.92232 -474.46226 0.00000 -270.60290 0.00000 DYNA PRESS> 0.00000 -276.76945 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 -407.40569 238.68294 -646.08863 289.07514 DYNA PROP> 20.01472 -405.56667 245.25279 1.83901 363.10326 DYNA INTERN> 79.66232 108.08878 0.00000 36.00345 34.44520 DYNA EXTERN> -170.44650 -467.32298 0.00000 -266.51889 0.00000 DYNA PRESS> 0.00000 -242.06884 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 -407.76311 246.35544 -654.11855 298.36751 DYNA PROP> 20.01804 -405.50157 252.65573 2.26154 -51.55545 DYNA INTERN> 74.05697 110.15685 0.00000 30.02516 36.03156 DYNA EXTERN> -158.03216 -481.93191 0.00000 -264.42503 0.00000 DYNA PRESS> 0.00000 34.37030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.76311 246.35544 -654.11855 298.36751 DYNA PROP> 20.01804 -404.53882 252.65573 3.22428 -51.55545 DYNA INTERN> 74.05697 110.15685 0.00000 30.02516 36.03156 DYNA EXTERN> -158.03216 -481.93191 0.00000 -264.42503 0.00000 DYNA PRESS> 0.00000 34.37030 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 -407.91812 240.91179 -648.82991 291.77455 DYNA PROP> 19.99821 -405.43103 247.11391 2.48709 499.38390 DYNA INTERN> 80.79904 105.80086 0.00000 37.69783 36.07342 DYNA EXTERN> -163.06317 -482.61368 0.00000 -263.52422 0.00000 DYNA PRESS> 0.00000 -332.92260 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 -407.55361 244.79825 -652.35186 296.48154 DYNA PROP> 20.37152 -405.69319 251.41937 1.86042 745.78772 DYNA INTERN> 75.48478 120.92371 0.00000 27.89462 27.82172 DYNA EXTERN> -172.53154 -461.43013 0.00000 -270.51502 0.00000 DYNA PRESS> 0.00000 -497.19182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.55361 244.79825 -652.35186 296.48154 DYNA PROP> 20.37152 -406.61903 251.41937 0.93458 745.78772 DYNA INTERN> 75.48478 120.92371 0.00000 27.89462 27.82172 DYNA EXTERN> -172.53154 -461.43013 0.00000 -270.51502 0.00000 DYNA PRESS> 0.00000 -497.19182 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 -407.47662 239.59600 -647.07262 290.18096 DYNA PROP> 21.17044 -405.72623 246.34075 1.75040 351.83493 DYNA INTERN> 78.88032 117.60214 0.00000 34.58653 38.33441 DYNA EXTERN> -177.09023 -473.33572 0.00000 -266.05006 0.00000 DYNA PRESS> 0.00000 -234.55662 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 -408.27586 245.74096 -654.01682 297.62329 DYNA PROP> 19.42188 -405.69004 251.63943 2.58582 247.46081 DYNA INTERN> 65.92972 121.76301 0.00000 25.81459 37.33297 DYNA EXTERN> -178.44269 -456.94246 0.00000 -269.47197 0.00000 DYNA PRESS> 0.00000 -164.97387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.80474 242.16835 -649.97309 293.29640 AVER PROP> 20.27692 -405.66482 248.59095 2.13992 245.19472 AVER INTERN> 75.44845 109.90397 0.00000 36.71778 35.37274 AVER EXTERN> -169.49993 -470.72149 0.00000 -267.19462 0.00000 AVER PRESS> 0.00000 -163.46315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 1998.00000 0.35620 8.27270 8.47876 10.01929 FLUC PROP> 0.59398 0.14171 8.07771 0.35525 251.21089 FLUC INTERN> 5.76776 7.53631 0.00000 3.80851 3.80959 FLUC EXTERN> 7.24442 7.71048 0.00000 2.62897 0.00000 FLUC PRESS> 0.00000 167.47392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.90338610E-05 9.90338610E-05 E AT STEP 0 : -405.71438 -405.71438 CORR. COEFFICIENT : 0.20173558 0.20173558 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.27586 245.74096 -654.01682 297.62329 DYNA PROP> 19.42188 -406.89329 251.63943 1.38257 247.46081 DYNA INTERN> 65.92972 121.76301 0.00000 25.81459 37.33297 DYNA EXTERN> -178.44269 -456.94246 0.00000 -269.47197 0.00000 DYNA PRESS> 0.00000 -164.97387 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 -407.95680 246.18975 -654.14655 298.16683 DYNA PROP> 20.44635 -405.80289 252.66757 2.15391 74.71569 DYNA INTERN> 69.79520 102.96501 0.00000 35.92499 38.24867 DYNA EXTERN> -162.79229 -468.49979 0.00000 -269.78833 0.00000 DYNA PRESS> 0.00000 -49.81046 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 -408.21212 249.73148 -657.94360 302.45631 DYNA PROP> 19.55163 -405.56513 255.59741 2.64699 270.54497 DYNA INTERN> 64.36988 98.94041 0.00000 47.84335 42.49461 DYNA EXTERN> -168.64525 -476.25994 0.00000 -266.68665 0.00000 DYNA PRESS> 0.00000 -180.36331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.21212 249.73148 -657.94360 302.45631 DYNA PROP> 19.55163 -405.27450 255.59741 2.93762 270.54497 DYNA INTERN> 64.36988 98.94041 0.00000 47.84335 42.49461 DYNA EXTERN> -168.64525 -476.25994 0.00000 -266.68665 0.00000 DYNA PRESS> 0.00000 -180.36331 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 -407.46149 224.15724 -631.61873 271.48268 DYNA PROP> 20.94057 -405.66808 230.81073 1.79341 -76.13392 DYNA INTERN> 77.95620 109.46062 0.00000 44.36626 37.62567 DYNA EXTERN> -162.63086 -469.29549 0.00000 -269.10114 0.00000 DYNA PRESS> 0.00000 50.75594 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 -408.62381 259.83566 -668.45947 314.69375 DYNA PROP> 18.89174 -405.51762 265.26357 3.10619 435.20317 DYNA INTERN> 67.40377 97.99050 0.00000 35.67310 28.46411 DYNA EXTERN> -161.65765 -466.63523 0.00000 -269.69808 0.00000 DYNA PRESS> 0.00000 -290.13544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04119 OLD TEMPERATURE - 314.6937 NEW TEMPERATURE - 341.1490 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6419768 VELOCITY : 3.15181179E-14 1.22601744E-15 5.77171755E-03 ANGULAR MOMENTUM : -237.06964 497.34815 -5.32226584E-11 KINETIC ENERGY : 5.85831808E-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> 999400 1998.80000 -387.12138 281.33808 -668.45947 340.73589 DYNA PROP> 18.89174 -385.30858 286.77005 1.81281 437.48841 DYNA INTERN> 67.40377 97.99050 0.00000 35.67310 28.46411 DYNA EXTERN> -161.65765 -466.63523 0.00000 -269.69808 0.00000 DYNA PRESS> 0.00000 -291.65894 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 -385.29062 233.47263 -618.76325 282.76480 DYNA PROP> 21.94922 -383.87081 240.90172 1.41981 167.21554 DYNA INTERN> 88.62065 119.49347 0.00000 37.61405 38.25593 DYNA EXTERN> -158.59645 -475.52104 0.00000 -268.62986 0.00000 DYNA PRESS> 0.00000 -111.47703 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 -385.37201 235.86344 -621.23545 285.66037 DYNA PROP> 21.80051 -383.84682 243.09610 1.52519 -612.06933 DYNA INTERN> 73.83142 131.67321 0.00000 38.12145 48.81714 DYNA EXTERN> -179.21890 -465.45409 0.00000 -269.00570 0.00000 DYNA PRESS> 0.00000 408.04622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98556 OLD TEMPERATURE - 285.6604 NEW TEMPERATURE - 277.4709 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6197361 VELOCITY : -9.50763264E-17 2.71011722E-15 5.42555113E-03 ANGULAR MOMENTUM : -28.147228 -16.968292 -1.07330328E-10 KINETIC ENERGY : 5.17667058E-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> 999600 1999.20000 -392.18707 229.04839 -621.23545 277.40648 DYNA PROP> 21.80051 -389.77300 236.27993 2.41407 -612.78821 DYNA INTERN> 73.83142 131.67321 0.00000 38.12145 48.81714 DYNA EXTERN> -179.21890 -465.45409 0.00000 -269.00570 0.00000 DYNA PRESS> 0.00000 408.52547 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 -393.60996 263.27330 -656.88327 318.85717 DYNA PROP> 20.15072 -390.85115 269.37193 2.75882 389.56637 DYNA INTERN> 70.13475 97.40096 0.00000 53.72889 40.18180 DYNA EXTERN> -172.10269 -474.60267 0.00000 -271.62431 0.00000 DYNA PRESS> 0.00000 -259.71092 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 -392.45637 238.51041 -630.96678 288.86618 DYNA PROP> 21.75151 -390.75570 245.72223 1.70067 -45.57184 DYNA INTERN> 78.85031 113.18856 0.00000 42.63684 39.90014 DYNA EXTERN> -165.90167 -468.45584 0.00000 -271.18513 0.00000 DYNA PRESS> 0.00000 30.38122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98846 OLD TEMPERATURE - 288.8662 NEW TEMPERATURE - 282.2391 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6089476 VELOCITY : 1.86727759E-15 1.52829197E-15 1.93037374E-03 ANGULAR MOMENTUM : -1.2039703 0.96801365 1.16970649E-11 KINETIC ENERGY : 6.55308210E-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> 999800 1999.60000 -397.93480 233.03198 -630.96678 282.23111 DYNA PROP> 21.75151 -395.53308 240.24278 2.40172 -46.17303 DYNA INTERN> 78.85031 113.18856 0.00000 42.63684 39.90014 DYNA EXTERN> -165.90167 -468.45584 0.00000 -271.18513 0.00000 DYNA PRESS> 0.00000 30.78202 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 -398.47014 256.98209 -655.45223 311.23771 DYNA PROP> 20.30853 -396.08017 263.41329 2.38998 112.24653 DYNA INTERN> 71.86528 108.16709 0.00000 34.93315 37.39390 DYNA EXTERN> -172.01401 -466.80209 0.00000 -268.99556 0.00000 DYNA PRESS> 0.00000 -74.83102 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 -398.11017 239.70078 -637.81096 290.30787 DYNA PROP> 20.63525 -396.15229 246.41759 1.95789 555.78528 DYNA INTERN> 79.26125 107.24119 0.00000 46.12207 44.93702 DYNA EXTERN> -176.43069 -470.69855 0.00000 -268.24325 0.00000 DYNA PRESS> 0.00000 -370.52352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.59215 245.80025 -644.39240 297.69510 AVER PROP> 20.52369 -396.42086 252.31600 2.17129 255.22643 AVER INTERN> 75.60804 109.33767 0.00000 39.37912 37.92456 AVER EXTERN> -167.96232 -469.25073 0.00000 -269.42875 0.00000 AVER PRESS> 0.00000 -170.15095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2000.00000 8.48407 9.79714 9.11558 11.86557 FLUC PROP> 0.68019 8.51170 9.67174 0.40319 273.79626 FLUC INTERN> 5.79287 7.28142 0.00000 5.47741 4.34669 FLUC EXTERN> 7.68489 6.40107 0.00000 1.68656 0.00000 FLUC PRESS> 0.00000 182.53084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.63150685E-02 1.63150685E-02 E AT STEP 0 : -404.58655 -404.58655 CORR. COEFFICIENT : 0.55332683 0.55332683 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.11017 239.70078 -637.81096 290.30787 DYNA PROP> 20.63525 -396.65220 246.41759 1.45798 555.78528 DYNA INTERN> 79.26125 107.24119 0.00000 46.12207 44.93702 DYNA EXTERN> -176.43069 -470.69855 0.00000 -268.24325 0.00000 DYNA PRESS> 0.00000 -370.52352 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 -398.18118 234.48734 -632.66852 283.99374 DYNA PROP> 20.29386 -396.07077 240.94034 2.11041 4.90003 DYNA INTERN> 77.12315 109.11101 0.00000 43.21166 39.23608 DYNA EXTERN> -166.69643 -468.96531 0.00000 -265.68868 0.00000 DYNA PRESS> 0.00000 -3.26669 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 -398.59158 255.36762 -653.95921 309.28239 DYNA PROP> 19.90931 -396.14910 261.59772 2.44249 334.89072 DYNA INTERN> 73.35218 109.27815 0.00000 41.31554 35.39563 DYNA EXTERN> -166.32668 -474.45516 0.00000 -272.51887 0.00000 DYNA PRESS> 0.00000 -223.26048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.59158 255.36762 -653.95921 309.28239 DYNA PROP> 19.90931 -396.55223 261.59772 2.03935 334.89072 DYNA INTERN> 73.35218 109.27815 0.00000 41.31554 35.39563 DYNA EXTERN> -166.32668 -474.45516 0.00000 -272.51887 0.00000 DYNA PRESS> 0.00000 -223.26048 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 -398.52890 249.94000 -648.46891 302.70886 DYNA PROP> 20.47734 -396.36618 256.37299 2.16272 116.17950 DYNA INTERN> 79.89284 119.97252 0.00000 35.59248 36.24307 DYNA EXTERN> -175.08599 -473.83537 0.00000 -271.24847 0.00000 DYNA PRESS> 0.00000 -77.45300 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 -398.72202 242.31722 -641.03924 293.47671 DYNA PROP> 19.94783 -396.35446 248.72793 2.36755 -217.74170 DYNA INTERN> 74.52357 110.28252 0.00000 31.79842 36.65557 DYNA EXTERN> -159.83725 -463.56346 0.00000 -270.89861 0.00000 DYNA PRESS> 0.00000 145.16113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.72202 242.31722 -641.03924 293.47671 DYNA PROP> 19.94783 -395.43820 248.72793 3.28382 -217.74170 DYNA INTERN> 74.52357 110.28252 0.00000 31.79842 36.65557 DYNA EXTERN> -159.83725 -463.56346 0.00000 -270.89861 0.00000 DYNA PRESS> 0.00000 145.16113 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 -398.43122 257.37206 -655.80328 311.71002 DYNA PROP> 21.05230 -396.46244 264.20530 1.96878 434.27665 DYNA INTERN> 82.92251 108.66570 0.00000 27.58473 32.31828 DYNA EXTERN> -169.56924 -463.70411 0.00000 -274.02116 0.00000 DYNA PRESS> 0.00000 -289.51777 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 -398.63888 246.79794 -645.43682 298.90342 DYNA PROP> 20.07398 -396.33948 253.01453 2.29940 3.28758 DYNA INTERN> 69.10415 123.71693 0.00000 36.92581 39.22807 DYNA EXTERN> -165.73702 -479.13246 0.00000 -269.54230 0.00000 DYNA PRESS> 0.00000 -2.19172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.63888 246.79794 -645.43682 298.90342 DYNA PROP> 20.07398 -397.23680 253.01453 1.40207 3.28758 DYNA INTERN> 69.10415 123.71693 0.00000 36.92581 39.22807 DYNA EXTERN> -165.73702 -479.13246 0.00000 -269.54230 0.00000 DYNA PRESS> 0.00000 -2.19172 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 -398.64486 248.38833 -647.03319 300.82958 DYNA PROP> 20.16407 -396.27022 254.61464 2.37465 718.43819 DYNA INTERN> 79.19483 107.93989 0.00000 39.93790 34.37585 DYNA EXTERN> -166.47877 -471.89374 0.00000 -270.10916 0.00000 DYNA PRESS> 0.00000 -478.95879 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 -398.70955 234.27682 -632.98637 283.73877 DYNA PROP> 20.16450 -396.40716 240.56896 2.30239 186.68788 DYNA INTERN> 69.99390 112.73725 0.00000 45.73913 32.42714 DYNA EXTERN> -161.47647 -459.40772 0.00000 -272.99960 0.00000 DYNA PRESS> 0.00000 -124.45859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.70955 234.27682 -632.98637 283.73877 DYNA PROP> 20.16450 -396.34473 240.56896 2.36481 186.68788 DYNA INTERN> 69.99390 112.73725 0.00000 45.73913 32.42714 DYNA EXTERN> -161.47647 -459.40772 0.00000 -272.99960 0.00000 DYNA PRESS> 0.00000 -124.45859 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 -399.01181 254.01390 -653.02571 307.64286 DYNA PROP> 19.38558 -396.43177 259.99728 2.58004 402.01036 DYNA INTERN> 69.23599 117.09809 0.00000 38.14040 31.97242 DYNA EXTERN> -172.31611 -462.29268 0.00000 -274.86382 0.00000 DYNA PRESS> 0.00000 -268.00691 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 -398.53552 252.60306 -651.13858 305.93416 DYNA PROP> 19.98136 -396.26693 258.72928 2.26859 424.30105 DYNA INTERN> 73.16731 106.08156 0.00000 38.79483 33.26424 DYNA EXTERN> -167.48351 -462.94364 0.00000 -272.01937 0.00000 DYNA PRESS> 0.00000 -282.86737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.45781 244.44474 -642.90255 296.05340 AVER PROP> 20.37639 -396.30342 250.90588 2.15438 265.36038 AVER INTERN> 75.99181 113.08862 0.00000 37.82565 36.87898 AVER EXTERN> -167.05154 -467.99819 0.00000 -271.63788 0.00000 AVER PRESS> 0.00000 -176.90692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2002.00000 0.35984 8.83680 8.99991 10.70248 FLUC PROP> 0.58040 0.13628 8.64313 0.36012 245.22706 FLUC INTERN> 5.83281 6.99732 0.00000 5.44019 4.00910 FLUC EXTERN> 6.90492 6.84609 0.00000 2.18035 0.00000 FLUC PRESS> 0.00000 163.48471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.46904452E-04 -2.46904452E-04 E AT STEP 0 : -396.17985 -396.17985 CORR. COEFFICIENT : -0.52300978 -0.52300978 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.53552 252.60306 -651.13858 305.93416 DYNA PROP> 19.98136 -396.27530 258.72928 2.26022 424.30105 DYNA INTERN> 73.16731 106.08156 0.00000 38.79483 33.26424 DYNA EXTERN> -167.48351 -462.94364 0.00000 -272.01937 0.00000 DYNA PRESS> 0.00000 -282.86737 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 -398.19428 248.74779 -646.94206 301.26494 DYNA PROP> 20.05940 -396.04397 255.00525 2.15030 -134.00499 DYNA INTERN> 74.67855 111.11349 0.00000 38.27291 39.82791 DYNA EXTERN> -174.01269 -466.55870 0.00000 -270.26353 0.00000 DYNA PRESS> 0.00000 89.33666 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 -398.29136 243.50505 -641.79641 294.91532 DYNA PROP> 20.02662 -396.08479 249.67870 2.20657 497.74277 DYNA INTERN> 73.17704 114.76569 0.00000 34.99277 39.62978 DYNA EXTERN> -170.28383 -466.21082 0.00000 -267.86703 0.00000 DYNA PRESS> 0.00000 -331.82851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.29136 243.50505 -641.79641 294.91532 DYNA PROP> 20.02662 -396.68329 249.67870 1.60807 497.74277 DYNA INTERN> 73.17704 114.76569 0.00000 34.99277 39.62978 DYNA EXTERN> -170.28383 -466.21082 0.00000 -267.86703 0.00000 DYNA PRESS> 0.00000 -331.82851 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 -398.09431 259.71057 -657.80488 314.54225 DYNA PROP> 20.06914 -395.96727 265.99462 2.12704 -73.93734 DYNA INTERN> 67.86286 104.99646 0.00000 39.73200 39.62066 DYNA EXTERN> -167.69834 -478.41316 0.00000 -263.90537 0.00000 DYNA PRESS> 0.00000 49.29156 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 -398.07319 256.05203 -654.12522 310.11129 DYNA PROP> 20.25784 -396.11241 262.46260 1.96078 372.98840 DYNA INTERN> 81.78986 90.87552 0.00000 41.44197 41.44742 DYNA EXTERN> -168.93640 -478.66537 0.00000 -262.07823 0.00000 DYNA PRESS> 0.00000 -248.65893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.07319 256.05203 -654.12522 310.11129 DYNA PROP> 20.25784 -398.23817 262.46260 -0.16498 372.98840 DYNA INTERN> 81.78986 90.87552 0.00000 41.44197 41.44742 DYNA EXTERN> -168.93640 -478.66537 0.00000 -262.07823 0.00000 DYNA PRESS> 0.00000 -248.65893 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 -397.83263 236.89554 -634.72817 286.91037 DYNA PROP> 20.82906 -395.93628 243.55820 1.89636 459.06436 DYNA INTERN> 78.27861 121.79589 0.00000 34.06822 44.44414 DYNA EXTERN> -178.85302 -474.88259 0.00000 -259.57942 0.00000 DYNA PRESS> 0.00000 -306.04291 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 -398.28351 245.56781 -643.85132 297.41358 DYNA PROP> 20.15390 -396.05339 251.83249 2.23012 202.48983 DYNA INTERN> 84.38696 109.13311 0.00000 33.81144 34.17976 DYNA EXTERN> -158.48377 -482.41986 0.00000 -264.45896 0.00000 DYNA PRESS> 0.00000 -134.99322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.28351 245.56781 -643.85132 297.41358 DYNA PROP> 20.15390 -397.35191 251.83249 0.93160 202.48983 DYNA INTERN> 84.38696 109.13311 0.00000 33.81144 34.17976 DYNA EXTERN> -158.48377 -482.41986 0.00000 -264.45896 0.00000 DYNA PRESS> 0.00000 -134.99322 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 -398.28428 245.78698 -644.07125 297.67902 DYNA PROP> 19.98981 -395.91538 251.80472 2.36889 283.29844 DYNA INTERN> 77.68872 109.69309 0.00000 44.45549 36.24512 DYNA EXTERN> -167.54963 -476.55466 0.00000 -268.04938 0.00000 DYNA PRESS> 0.00000 -188.86562 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 -398.12766 261.69606 -659.82372 316.94693 DYNA PROP> 19.58889 -396.01359 267.97729 2.11407 761.34106 DYNA INTERN> 76.66283 116.49187 0.00000 36.03996 31.21888 DYNA EXTERN> -175.29320 -473.38518 0.00000 -271.55889 0.00000 DYNA PRESS> 0.00000 -507.56070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.12766 261.69606 -659.82372 316.94693 DYNA PROP> 19.58889 -395.75816 267.97729 2.36951 761.34106 DYNA INTERN> 76.66283 116.49187 0.00000 36.03996 31.21888 DYNA EXTERN> -175.29320 -473.38518 0.00000 -271.55889 0.00000 DYNA PRESS> 0.00000 -507.56070 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 -398.62539 253.05070 -651.67608 306.47630 DYNA PROP> 19.07524 -395.97961 258.74781 2.64578 -129.24820 DYNA INTERN> 66.15480 113.80693 0.00000 35.38857 36.65581 DYNA EXTERN> -165.84605 -471.82516 0.00000 -266.01098 0.00000 DYNA PRESS> 0.00000 86.16547 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 -397.75418 245.40397 -643.15815 297.21515 DYNA PROP> 20.58195 -396.16609 252.08879 1.58809 265.78773 DYNA INTERN> 73.07977 120.25994 0.00000 37.47603 33.67357 DYNA EXTERN> -174.32918 -465.92161 0.00000 -267.39668 0.00000 DYNA PRESS> 0.00000 -177.19182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.12987 248.58911 -646.71898 301.07276 AVER PROP> 20.08341 -396.02701 254.89873 2.10286 236.47392 AVER INTERN> 74.86118 112.62184 0.00000 37.35568 36.63558 AVER EXTERN> -170.93695 -471.35134 0.00000 -265.90498 0.00000 AVER PRESS> 0.00000 -157.64928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2004.00000 0.34915 8.17874 8.38353 9.90548 FLUC PROP> 0.61373 0.07438 7.98240 0.37467 278.20760 FLUC INTERN> 5.81146 6.66625 0.00000 3.83006 4.15685 FLUC EXTERN> 6.55952 5.75593 0.00000 3.41495 0.00000 FLUC PRESS> 0.00000 185.47174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.08112870E-05 8.08112870E-05 E AT STEP 0 : -396.06746 -396.06746 CORR. COEFFICIENT : 0.31361860 0.31361860 VELOCITIES HAVE BEEN SCALED - 0.98664 OLD TEMPERATURE - 297.2152 NEW TEMPERATURE - 289.3254 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.1496448 VELOCITY : -3.48746405E-14 1.14546140E-15 9.35569199E-03 ANGULAR MOMENTUM : -84.232011 -473.71526 -1.35899177E-10 KINETIC ENERGY : 0.15392694 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.62795 238.53020 -643.15815 288.89015 DYNA PROP> 20.58195 -402.40157 245.21386 2.22638 265.11681 DYNA INTERN> 73.07977 120.25994 0.00000 37.47603 33.67357 DYNA EXTERN> -174.32918 -465.92161 0.00000 -267.39668 0.00000 DYNA PRESS> 0.00000 -176.74454 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 -405.23568 253.66643 -658.90211 307.22203 DYNA PROP> 19.35094 -403.11263 259.73637 2.12305 -204.71272 DYNA INTERN> 69.74306 107.86646 0.00000 36.21978 32.42834 DYNA EXTERN> -170.63946 -469.14243 0.00000 -265.37785 0.00000 DYNA PRESS> 0.00000 136.47515 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 -404.80539 248.08754 -652.89293 300.46529 DYNA PROP> 20.01733 -403.20497 254.60030 1.60042 419.57413 DYNA INTERN> 78.33733 102.10478 0.00000 28.90134 39.28819 DYNA EXTERN> -169.69790 -459.80488 0.00000 -272.02178 0.00000 DYNA PRESS> 0.00000 -279.71609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.80539 248.08754 -652.89293 300.46529 DYNA PROP> 20.01733 -402.68325 254.60030 2.12214 419.57413 DYNA INTERN> 78.33733 102.10478 0.00000 28.90134 39.28819 DYNA EXTERN> -169.69790 -459.80488 0.00000 -272.02178 0.00000 DYNA PRESS> 0.00000 -279.71609 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 -405.07545 244.31056 -649.38602 295.89090 DYNA PROP> 19.84318 -403.07792 250.37019 1.99753 484.26419 DYNA INTERN> 74.22338 113.62664 0.00000 31.90120 36.59824 DYNA EXTERN> -174.20232 -458.88945 0.00000 -272.64370 0.00000 DYNA PRESS> 0.00000 -322.84279 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 -405.71758 251.26242 -656.98000 304.31047 DYNA PROP> 19.03105 -403.02253 256.93572 2.69505 175.20544 DYNA INTERN> 66.06231 111.24027 0.00000 35.42634 31.24241 DYNA EXTERN> -166.08430 -465.75206 0.00000 -269.11497 0.00000 DYNA PRESS> 0.00000 -116.80363 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> 1002400 2004.80000 -405.71758 251.26242 -656.98000 304.31047 DYNA PROP> 19.03105 -402.89430 256.93572 2.82328 175.20544 DYNA INTERN> 66.06231 111.24027 0.00000 35.42634 31.24241 DYNA EXTERN> -166.08430 -465.75206 0.00000 -269.11497 0.00000 DYNA PRESS> 0.00000 -116.80363 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 -405.23960 241.57694 -646.81654 292.58013 DYNA PROP> 20.65499 -403.31813 247.94894 1.92147 112.15293 DYNA INTERN> 73.97240 113.30277 0.00000 42.78978 36.83158 DYNA EXTERN> -170.92486 -472.22088 0.00000 -270.56733 0.00000 DYNA PRESS> 0.00000 -74.76862 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 -405.82531 250.15689 -655.98220 302.97154 DYNA PROP> 19.13747 -403.03218 255.80548 2.79312 289.67175 DYNA INTERN> 70.00449 105.03595 0.00000 43.25375 29.59075 DYNA EXTERN> -161.96686 -472.78094 0.00000 -269.11934 0.00000 DYNA PRESS> 0.00000 -193.11450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82531 250.15689 -655.98220 302.97154 DYNA PROP> 19.13747 -405.15199 255.80548 0.67331 289.67175 DYNA INTERN> 70.00449 105.03595 0.00000 43.25375 29.59075 DYNA EXTERN> -161.96686 -472.78094 0.00000 -269.11934 0.00000 DYNA PRESS> 0.00000 -193.11450 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 -405.30333 244.88484 -650.18817 296.58642 DYNA PROP> 19.99203 -403.15755 251.09443 2.14578 110.33677 DYNA INTERN> 76.25247 108.51945 0.00000 35.68071 42.03295 DYNA EXTERN> -157.97563 -485.09228 0.00000 -269.60583 0.00000 DYNA PRESS> 0.00000 -73.55784 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 -404.88203 240.18081 -645.06285 290.88925 DYNA PROP> 20.71013 -403.06566 246.75349 1.81638 443.41193 DYNA INTERN> 85.38632 106.55520 0.00000 41.40643 34.66201 DYNA EXTERN> -177.41713 -465.98952 0.00000 -269.66617 0.00000 DYNA PRESS> 0.00000 -295.60795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88203 240.18081 -645.06285 290.88925 DYNA PROP> 20.71013 -402.67492 246.75349 2.20711 443.41193 DYNA INTERN> 85.38632 106.55520 0.00000 41.40643 34.66201 DYNA EXTERN> -177.41713 -465.98952 0.00000 -269.66617 0.00000 DYNA PRESS> 0.00000 -295.60795 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 -404.96583 227.40473 -632.37056 275.41580 DYNA PROP> 20.39117 -403.00084 233.63186 1.96499 463.74791 DYNA INTERN> 78.49076 117.07311 0.00000 39.38649 29.87910 DYNA EXTERN> -157.94527 -467.05232 0.00000 -272.20243 0.00000 DYNA PRESS> 0.00000 -309.16527 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 -404.74664 244.09921 -648.84585 295.63492 DYNA PROP> 20.16433 -403.05015 250.65309 1.69649 242.23311 DYNA INTERN> 73.20944 110.93551 0.00000 38.74027 41.14944 DYNA EXTERN> -172.60901 -472.30629 0.00000 -267.96520 0.00000 DYNA PRESS> 0.00000 -161.48874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.17559 243.97494 -649.15053 295.48442 AVER PROP> 20.02516 -403.10728 250.18278 2.06830 266.90610 AVER INTERN> 74.61130 109.77168 0.00000 38.21659 35.02328 AVER EXTERN> -166.22840 -470.78441 0.00000 -269.76057 0.00000 AVER PRESS> 0.00000 -177.93740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2006.00000 0.31437 8.74773 8.93093 10.59460 FLUC PROP> 0.55601 0.10170 8.59295 0.32751 227.50219 FLUC INTERN> 5.53298 6.97039 0.00000 4.86409 3.86904 FLUC EXTERN> 6.33892 7.22371 0.00000 1.91914 0.00000 FLUC PRESS> 0.00000 151.66813 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41177207E-04 1.41177207E-04 E AT STEP 0 : -403.17794 -403.17794 CORR. COEFFICIENT : 0.40073536 0.40073536 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74664 244.09921 -648.84585 295.63492 DYNA PROP> 20.16433 -405.24493 250.65309 -0.49830 242.23311 DYNA INTERN> 73.20944 110.93551 0.00000 38.74027 41.14944 DYNA EXTERN> -172.60901 -472.30629 0.00000 -267.96520 0.00000 DYNA PRESS> 0.00000 -161.48874 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 -405.03901 236.66432 -641.70333 286.63033 DYNA PROP> 19.95173 -402.95766 242.84243 2.08136 81.60524 DYNA INTERN> 75.21038 110.42789 0.00000 43.83350 37.76122 DYNA EXTERN> -168.05495 -470.66530 0.00000 -270.21607 0.00000 DYNA PRESS> 0.00000 -54.40350 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 -405.03464 236.16628 -641.20092 286.02714 DYNA PROP> 20.26523 -403.07361 242.54266 1.96103 478.22639 DYNA INTERN> 73.82461 116.71738 0.00000 38.40542 37.17730 DYNA EXTERN> -162.97192 -476.16766 0.00000 -268.18606 0.00000 DYNA PRESS> 0.00000 -318.81759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.03464 236.16628 -641.20092 286.02714 DYNA PROP> 20.26523 -403.20047 242.54266 1.83417 478.22639 DYNA INTERN> 73.82461 116.71738 0.00000 38.40542 37.17730 DYNA EXTERN> -162.97192 -476.16766 0.00000 -268.18606 0.00000 DYNA PRESS> 0.00000 -318.81759 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 -404.56045 229.12794 -633.68839 277.50283 DYNA PROP> 20.36006 -403.00784 235.78214 1.55261 3.50246 DYNA INTERN> 74.09497 116.45684 0.00000 36.75737 35.38895 DYNA EXTERN> -156.86289 -471.35168 0.00000 -268.17196 0.00000 DYNA PRESS> 0.00000 -2.33498 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 -404.89899 226.02227 -630.92126 273.74147 DYNA PROP> 19.68124 -402.97764 232.48468 1.92135 244.37040 DYNA INTERN> 71.95339 124.91450 0.00000 44.14400 33.72710 DYNA EXTERN> -167.97333 -465.83502 0.00000 -271.85189 0.00000 DYNA PRESS> 0.00000 -162.91360 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03513 OLD TEMPERATURE - 273.7415 NEW TEMPERATURE - 293.3120 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.2109115 VELOCITY : 3.79913889E-15 -5.56076559E-15 -1.74852723E-03 ANGULAR MOMENTUM : 151.01025 -67.396988 2.10710059E-10 KINETIC ENERGY : 5.37659854E-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> 1003400 2006.80000 -388.77819 242.14306 -630.92126 293.26578 DYNA PROP> 19.68124 -386.62850 248.60826 2.14969 246.08314 DYNA INTERN> 71.95339 124.91450 0.00000 44.14400 33.72710 DYNA EXTERN> -167.97333 -465.83502 0.00000 -271.85189 0.00000 DYNA PRESS> 0.00000 -164.05543 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 -388.57357 242.24875 -630.82232 293.39378 DYNA PROP> 20.43541 -386.57903 249.02973 1.99454 360.12165 DYNA INTERN> 74.33209 117.61654 0.00000 44.60917 34.88823 DYNA EXTERN> -159.88991 -474.22358 0.00000 -268.15486 0.00000 DYNA PRESS> 0.00000 -240.08110 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 -388.57350 240.34645 -628.91995 291.08986 DYNA PROP> 20.84026 -386.61201 247.06054 1.96149 323.45823 DYNA INTERN> 86.84800 101.78113 0.00000 47.17402 33.81383 DYNA EXTERN> -161.66723 -466.57231 0.00000 -270.29740 0.00000 DYNA PRESS> 0.00000 -215.63882 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98657 OLD TEMPERATURE - 291.0899 NEW TEMPERATURE - 283.3263 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.2166180 VELOCITY : 6.22320642E-15 -4.04345853E-15 -1.92002270E-03 ANGULAR MOMENTUM : -4.9943992 29.492694 2.24760646E-12 KINETIC ENERGY : 6.48299274E-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> 1003600 2007.20000 -394.99093 233.92902 -628.91995 283.31754 DYNA PROP> 20.84026 -392.75823 240.64079 2.23270 322.65670 DYNA INTERN> 86.84800 101.78113 0.00000 47.17402 33.81383 DYNA EXTERN> -161.66723 -466.57231 0.00000 -270.29740 0.00000 DYNA PRESS> 0.00000 -215.10446 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 -395.19218 240.52445 -635.71663 291.30544 DYNA PROP> 20.54883 -393.14250 247.34247 2.04968 370.47605 DYNA INTERN> 78.84585 113.76302 0.00000 35.27292 38.75635 DYNA EXTERN> -166.93652 -463.50042 0.00000 -271.91782 0.00000 DYNA PRESS> 0.00000 -246.98403 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 -395.17645 234.71195 -629.88840 284.26577 DYNA PROP> 20.45032 -393.11780 241.54160 2.05865 195.56439 DYNA INTERN> 73.26443 110.82383 0.00000 44.07635 40.87816 DYNA EXTERN> -164.16601 -463.58715 0.00000 -271.17802 0.00000 DYNA PRESS> 0.00000 -130.37626 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.17645 234.71195 -629.88840 284.26577 DYNA PROP> 20.45032 -393.14336 241.54160 2.03308 195.56439 DYNA INTERN> 73.26443 110.82383 0.00000 44.07635 40.87816 DYNA EXTERN> -164.16601 -463.58715 0.00000 -271.17802 0.00000 DYNA PRESS> 0.00000 -130.37626 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 -394.64426 234.86621 -629.51047 284.45259 DYNA PROP> 20.97401 -393.11946 241.87919 1.52481 -424.48632 DYNA INTERN> 75.95511 117.66574 0.00000 40.15954 34.48875 DYNA EXTERN> -155.77976 -470.39446 0.00000 -271.60538 0.00000 DYNA PRESS> 0.00000 282.99088 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 -395.20128 251.99983 -647.20111 305.20357 DYNA PROP> 20.32788 -393.29980 258.43126 1.90148 941.80019 DYNA INTERN> 79.96792 105.45839 0.00000 44.82560 32.13201 DYNA EXTERN> -171.88271 -458.76452 0.00000 -278.93780 0.00000 DYNA PRESS> 0.00000 -627.86679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.90062 244.34432 -642.24494 295.93179 AVER PROP> 20.14336 -395.76363 250.74994 2.13698 242.04138 AVER INTERN> 74.86999 110.54857 0.00000 40.64738 35.67498 AVER EXTERN> -163.39765 -470.08279 0.00000 -270.50541 0.00000 AVER PRESS> 0.00000 -161.36092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2008.00000 6.31992 8.68885 8.96913 10.52329 FLUC PROP> 0.56084 6.36488 8.58715 0.31299 277.60995 FLUC INTERN> 5.71621 7.27552 0.00000 4.49639 4.20255 FLUC EXTERN> 7.27731 8.08625 0.00000 2.56263 0.00000 FLUC PRESS> 0.00000 185.07330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41800692E-02 1.41800692E-02 E AT STEP 0 : -402.86076 -402.86076 CORR. COEFFICIENT : 0.64312754 0.64312754 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.20128 251.99983 -647.20111 305.20357 DYNA PROP> 20.32788 -390.68377 258.43126 4.51751 941.80019 DYNA INTERN> 79.96792 105.45839 0.00000 44.82560 32.13201 DYNA EXTERN> -171.88271 -458.76452 0.00000 -278.93780 0.00000 DYNA PRESS> 0.00000 -627.86679 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 -395.98218 253.60927 -649.59146 307.15281 DYNA PROP> 19.64204 -393.23737 259.37171 2.74481 344.87017 DYNA INTERN> 81.02679 91.48934 0.00000 50.72006 29.42987 DYNA EXTERN> -165.79131 -460.85003 0.00000 -275.61617 0.00000 DYNA PRESS> 0.00000 -229.91344 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 -395.07795 248.69096 -643.76891 301.19611 DYNA PROP> 20.33723 -393.17912 255.06552 1.89884 149.68868 DYNA INTERN> 79.89635 104.11302 0.00000 37.27536 36.38935 DYNA EXTERN> -166.13862 -461.07199 0.00000 -274.23238 0.00000 DYNA PRESS> 0.00000 -99.79245 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> 1004200 2008.40000 -395.07795 248.69096 -643.76891 301.19611 DYNA PROP> 20.33723 -391.61338 255.06552 3.46457 149.68868 DYNA INTERN> 79.89635 104.11302 0.00000 37.27536 36.38935 DYNA EXTERN> -166.13862 -461.07199 0.00000 -274.23238 0.00000 DYNA PRESS> 0.00000 -99.79245 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 -395.21235 246.50480 -641.71715 298.54839 DYNA PROP> 20.01400 -393.05073 252.74046 2.16162 -126.03650 DYNA INTERN> 72.20353 111.97820 0.00000 42.10221 38.73678 DYNA EXTERN> -169.66375 -468.66261 0.00000 -268.41152 0.00000 DYNA PRESS> 0.00000 84.02433 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 -395.59269 259.10927 -654.70197 313.81400 DYNA PROP> 19.81837 -392.98207 265.04046 2.61063 175.39557 DYNA INTERN> 71.91207 98.12524 0.00000 36.78066 37.88186 DYNA EXTERN> -161.48627 -472.36134 0.00000 -265.55419 0.00000 DYNA PRESS> 0.00000 -116.93038 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.59269 259.10927 -654.70197 313.81400 DYNA PROP> 19.81837 -394.10312 265.04046 1.48957 175.39557 DYNA INTERN> 71.91207 98.12524 0.00000 36.78066 37.88186 DYNA EXTERN> -161.48627 -472.36134 0.00000 -265.55419 0.00000 DYNA PRESS> 0.00000 -116.93038 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 -395.67417 262.03407 -657.70824 317.35630 DYNA PROP> 19.62384 -392.98259 267.89792 2.69158 247.97778 DYNA INTERN> 70.16223 107.32534 0.00000 36.45739 30.95319 DYNA EXTERN> -158.95698 -479.90940 0.00000 -263.74003 0.00000 DYNA PRESS> 0.00000 -165.31852 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 -394.92390 237.80588 -632.72978 288.01291 DYNA PROP> 20.29759 -392.91130 244.17897 2.01260 -280.26698 DYNA INTERN> 74.56168 114.07611 0.00000 42.76408 27.91868 DYNA EXTERN> -153.94921 -472.85472 0.00000 -265.24638 0.00000 DYNA PRESS> 0.00000 186.84466 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> 1004600 2009.20000 -394.92390 237.80588 -632.72978 288.01291 DYNA PROP> 20.29759 -392.32986 244.17897 2.59404 -280.26698 DYNA INTERN> 74.56168 114.07611 0.00000 42.76408 27.91868 DYNA EXTERN> -153.94921 -472.85472 0.00000 -265.24638 0.00000 DYNA PRESS> 0.00000 186.84466 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 -394.69901 255.44657 -650.14558 309.37801 DYNA PROP> 20.40470 -393.06284 262.02647 1.63617 61.78129 DYNA INTERN> 72.57578 104.85545 0.00000 43.81691 32.59648 DYNA EXTERN> -157.74435 -481.06954 0.00000 -265.17631 0.00000 DYNA PRESS> 0.00000 -41.18753 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 -395.10210 245.13349 -640.23558 296.88756 DYNA PROP> 20.17000 -393.01621 251.45595 2.08589 535.52466 DYNA INTERN> 83.14866 107.95500 0.00000 39.88208 29.13756 DYNA EXTERN> -157.20265 -477.41991 0.00000 -265.73632 0.00000 DYNA PRESS> 0.00000 -357.01644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.10210 245.13349 -640.23558 296.88756 DYNA PROP> 20.17000 -392.89014 251.45595 2.21195 535.52466 DYNA INTERN> 83.14866 107.95500 0.00000 39.88208 29.13756 DYNA EXTERN> -157.20265 -477.41991 0.00000 -265.73632 0.00000 DYNA PRESS> 0.00000 -357.01644 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 -395.65685 254.95933 -650.61618 308.78790 DYNA PROP> 19.46455 -393.04832 260.91792 2.60853 788.19072 DYNA INTERN> 78.47928 112.47211 0.00000 39.89009 31.45900 DYNA EXTERN> -172.29458 -473.58724 0.00000 -267.03483 0.00000 DYNA PRESS> 0.00000 -525.46048 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 -394.59398 242.96304 -637.55702 294.25887 DYNA PROP> 21.09722 -393.14725 249.69590 1.44673 104.81996 DYNA INTERN> 80.69677 106.10931 0.00000 40.43612 30.82407 DYNA EXTERN> -160.56720 -467.96230 0.00000 -267.09380 0.00000 DYNA PRESS> 0.00000 -69.87997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.17574 246.95725 -642.13299 299.09636 AVER PROP> 20.00309 -393.07816 253.25447 2.09758 245.24375 AVER INTERN> 74.92928 109.37760 0.00000 41.98428 36.27210 AVER EXTERN> -163.20044 -473.14127 0.00000 -268.35454 0.00000 AVER PRESS> 0.00000 -163.49583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2010.00000 0.30573 8.75652 8.90416 10.60524 FLUC PROP> 0.50055 0.10440 8.61911 0.31621 239.83456 FLUC INTERN> 5.74218 6.57804 0.00000 4.41141 4.06626 FLUC EXTERN> 7.02110 7.85426 0.00000 4.51896 0.00000 FLUC PRESS> 0.00000 159.88970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03134358E-04 2.03134358E-04 E AT STEP 0 : -393.17983 -393.17983 CORR. COEFFICIENT : 0.56168458 0.56168458 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.59398 242.96304 -637.55702 294.25887 DYNA PROP> 21.09722 -393.55104 249.69590 1.04294 104.81996 DYNA INTERN> 80.69677 106.10931 0.00000 40.43612 30.82407 DYNA EXTERN> -160.56720 -467.96230 0.00000 -267.09380 0.00000 DYNA PRESS> 0.00000 -69.87997 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 -394.86320 246.41861 -641.28180 298.44401 DYNA PROP> 20.20492 -393.03692 252.71865 1.82627 388.46161 DYNA INTERN> 76.58449 98.18387 0.00000 44.84470 38.68362 DYNA EXTERN> -162.07289 -469.28136 0.00000 -268.22423 0.00000 DYNA PRESS> 0.00000 -258.97441 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 -395.09087 239.67129 -634.76216 290.27216 DYNA PROP> 20.04538 -392.92686 245.75729 2.16401 89.86092 DYNA INTERN> 75.07075 116.64734 0.00000 46.48916 30.76147 DYNA EXTERN> -171.95235 -462.53117 0.00000 -269.24736 0.00000 DYNA PRESS> 0.00000 -59.90728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.09087 239.67129 -634.76216 290.27216 DYNA PROP> 20.04538 -394.86364 245.75729 0.22723 89.86092 DYNA INTERN> 75.07075 116.64734 0.00000 46.48916 30.76147 DYNA EXTERN> -171.95235 -462.53117 0.00000 -269.24736 0.00000 DYNA PRESS> 0.00000 -59.90728 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 -395.74978 259.18476 -654.93455 313.90543 DYNA PROP> 18.80670 -392.89484 264.74571 2.85494 232.28127 DYNA INTERN> 66.70054 102.77024 0.00000 44.99906 30.64510 DYNA EXTERN> -162.49266 -470.70736 0.00000 -266.84947 0.00000 DYNA PRESS> 0.00000 -154.85418 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 -395.64717 245.67009 -641.31726 297.53746 DYNA PROP> 19.51995 -392.98099 251.54341 2.66617 46.66929 DYNA INTERN> 63.99711 112.18687 0.00000 40.10914 34.20667 DYNA EXTERN> -158.96339 -463.95855 0.00000 -268.89511 0.00000 DYNA PRESS> 0.00000 -31.11286 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> 1005400 2010.80000 -395.64717 245.67009 -641.31726 297.53746 DYNA PROP> 19.51995 -393.79293 251.54341 1.85423 46.66929 DYNA INTERN> 63.99711 112.18687 0.00000 40.10914 34.20667 DYNA EXTERN> -158.96339 -463.95855 0.00000 -268.89511 0.00000 DYNA PRESS> 0.00000 -31.11286 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 -395.32474 249.43430 -644.75903 302.09639 DYNA PROP> 20.04566 -393.01275 255.70273 2.31199 20.32018 DYNA INTERN> 76.66582 105.64379 0.00000 41.15804 34.42933 DYNA EXTERN> -157.90256 -479.43267 0.00000 -265.32078 0.00000 DYNA PRESS> 0.00000 -13.54678 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 -395.19627 249.72515 -644.92142 302.44865 DYNA PROP> 19.74802 -393.00476 256.02788 2.19151 857.60353 DYNA INTERN> 76.61885 103.89234 0.00000 44.82168 37.65238 DYNA EXTERN> -164.54307 -471.48914 0.00000 -271.87447 0.00000 DYNA PRESS> 0.00000 -571.73568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.19627 249.72515 -644.92142 302.44865 DYNA PROP> 19.74802 -391.67487 256.02788 3.52140 857.60353 DYNA INTERN> 76.61885 103.89234 0.00000 44.82168 37.65238 DYNA EXTERN> -164.54307 -471.48914 0.00000 -271.87447 0.00000 DYNA PRESS> 0.00000 -571.73568 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 -396.05749 248.23837 -644.29586 300.64797 DYNA PROP> 19.52412 -393.11908 253.99601 2.93842 141.22814 DYNA INTERN> 71.91587 105.14520 0.00000 37.07854 37.51297 DYNA EXTERN> -153.86776 -469.34878 0.00000 -272.73190 0.00000 DYNA PRESS> 0.00000 -94.15209 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 -395.07869 235.31756 -630.39625 284.99923 DYNA PROP> 21.31259 -393.09988 242.06439 1.97881 526.59824 DYNA INTERN> 79.59297 113.51008 0.00000 38.88124 35.53688 DYNA EXTERN> -160.56962 -462.67360 0.00000 -274.67421 0.00000 DYNA PRESS> 0.00000 -351.06549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.07869 235.31756 -630.39625 284.99923 DYNA PROP> 21.31259 -394.18824 242.06439 0.89045 526.59824 DYNA INTERN> 79.59297 113.51008 0.00000 38.88124 35.53688 DYNA EXTERN> -160.56962 -462.67360 0.00000 -274.67421 0.00000 DYNA PRESS> 0.00000 -351.06549 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 -394.57343 240.09952 -634.67295 290.79079 DYNA PROP> 20.76491 -392.87503 246.90900 1.69840 -183.31492 DYNA INTERN> 77.12141 120.07951 0.00000 36.24675 27.54536 DYNA EXTERN> -158.70205 -469.90950 0.00000 -267.05444 0.00000 DYNA PRESS> 0.00000 122.20995 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 -394.52966 232.47231 -627.00197 281.55328 DYNA PROP> 20.61862 -392.92286 239.43337 1.60681 201.92470 DYNA INTERN> 75.13304 120.44383 0.00000 43.84795 38.24462 DYNA EXTERN> -160.25177 -473.22033 0.00000 -271.19931 0.00000 DYNA PRESS> 0.00000 -134.61647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.09879 246.48816 -641.58695 298.52824 AVER PROP> 20.26295 -392.98495 252.82770 2.11384 256.88749 AVER INTERN> 76.82418 108.87779 0.00000 39.92632 34.26597 AVER EXTERN> -162.76476 -469.47810 0.00000 -269.23834 0.00000 AVER PRESS> 0.00000 -171.25833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2012.00000 0.31878 8.66839 8.84304 10.49851 FLUC PROP> 0.56864 0.09188 8.52341 0.33069 276.99699 FLUC INTERN> 5.91258 7.78916 0.00000 4.81556 4.17571 FLUC EXTERN> 6.82638 7.61579 0.00000 2.55525 0.00000 FLUC PRESS> 0.00000 184.66466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.33897564E-05 8.33897564E-05 E AT STEP 0 : -393.02668 -393.02668 CORR. COEFFICIENT : 0.26201158 0.26201158 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.52966 232.47231 -627.00197 281.55328 DYNA PROP> 20.61862 -391.12863 239.43337 3.40103 201.92470 DYNA INTERN> 75.13304 120.44383 0.00000 43.84795 38.24462 DYNA EXTERN> -160.25177 -473.22033 0.00000 -271.19931 0.00000 DYNA PRESS> 0.00000 -134.61647 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 -395.02357 241.61295 -636.63652 292.62375 DYNA PROP> 20.27562 -392.90640 248.20636 2.11716 392.41685 DYNA INTERN> 75.18189 107.79317 0.00000 49.49097 31.23338 DYNA EXTERN> -171.22244 -458.15054 0.00000 -270.96295 0.00000 DYNA PRESS> 0.00000 -261.61124 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 -395.06127 247.48350 -642.54478 299.73373 DYNA PROP> 20.24443 -392.84396 253.96001 2.21731 421.57291 DYNA INTERN> 73.58390 102.98830 0.00000 46.33374 33.56721 DYNA EXTERN> -167.74214 -461.30111 0.00000 -269.97468 0.00000 DYNA PRESS> 0.00000 -281.04861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.06127 247.48350 -642.54478 299.73373 DYNA PROP> 20.24443 -392.92175 253.96001 2.13952 421.57291 DYNA INTERN> 73.58390 102.98830 0.00000 46.33374 33.56721 DYNA EXTERN> -167.74214 -461.30111 0.00000 -269.97468 0.00000 DYNA PRESS> 0.00000 -281.04861 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 -395.04626 252.57327 -647.61953 305.89808 DYNA PROP> 20.13061 -392.87642 258.93218 2.16984 -7.97605 DYNA INTERN> 68.78130 119.60367 0.00000 45.27202 31.09928 DYNA EXTERN> -169.93594 -476.59766 0.00000 -265.84221 0.00000 DYNA PRESS> 0.00000 5.31737 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 -394.86274 234.37468 -629.23742 283.85729 DYNA PROP> 21.05608 -392.90356 240.92577 1.95918 447.53127 DYNA INTERN> 85.10926 106.91966 0.00000 50.14392 38.14850 DYNA EXTERN> -170.54353 -468.98568 0.00000 -270.02955 0.00000 DYNA PRESS> 0.00000 -298.35418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.86274 234.37468 -629.23742 283.85729 DYNA PROP> 21.05608 -392.44483 240.92577 2.41791 447.53127 DYNA INTERN> 85.10926 106.91966 0.00000 50.14392 38.14850 DYNA EXTERN> -170.54353 -468.98568 0.00000 -270.02955 0.00000 DYNA PRESS> 0.00000 -298.35418 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 -394.90552 248.85370 -643.75922 301.39321 DYNA PROP> 20.06219 -392.83637 255.08628 2.06915 -233.17519 DYNA INTERN> 64.56977 106.06218 0.00000 38.41002 46.65374 DYNA EXTERN> -166.64380 -463.95220 0.00000 -268.85894 0.00000 DYNA PRESS> 0.00000 155.45013 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 -395.19076 253.13023 -648.32099 306.57263 DYNA PROP> 19.88681 -392.75646 259.18357 2.43430 694.80797 DYNA INTERN> 73.53199 103.71464 0.00000 38.69848 33.89806 DYNA EXTERN> -163.59113 -465.85306 0.00000 -268.71996 0.00000 DYNA PRESS> 0.00000 -463.20532 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.19076 253.13023 -648.32099 306.57263 DYNA PROP> 19.88681 -393.40074 259.18357 1.79002 694.80797 DYNA INTERN> 73.53199 103.71464 0.00000 38.69848 33.89806 DYNA EXTERN> -163.59113 -465.85306 0.00000 -268.71996 0.00000 DYNA PRESS> 0.00000 -463.20532 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 -395.43225 249.99799 -645.43024 302.77909 DYNA PROP> 19.78341 -392.98361 256.05248 2.44863 728.87190 DYNA INTERN> 74.33970 108.48254 0.00000 37.50343 35.08884 DYNA EXTERN> -163.24447 -463.64804 0.00000 -273.95224 0.00000 DYNA PRESS> 0.00000 -485.91460 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 -395.03614 240.35597 -635.39212 291.10139 DYNA PROP> 20.32057 -393.03620 246.87468 1.99995 -261.64730 DYNA INTERN> 72.28021 119.69179 0.00000 39.54796 34.14888 DYNA EXTERN> -160.78045 -466.17572 0.00000 -274.10479 0.00000 DYNA PRESS> 0.00000 174.43154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.03614 240.35597 -635.39212 291.10139 DYNA PROP> 20.32057 -393.18499 246.87468 1.85116 -261.64730 DYNA INTERN> 72.28021 119.69179 0.00000 39.54796 34.14888 DYNA EXTERN> -160.78045 -466.17572 0.00000 -274.10479 0.00000 DYNA PRESS> 0.00000 174.43154 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 -395.31952 248.99853 -644.31805 301.56862 DYNA PROP> 20.48335 -393.05386 255.31820 2.26566 -29.67295 DYNA INTERN> 75.12194 111.72216 0.00000 41.26869 32.66714 DYNA EXTERN> -160.28087 -473.61635 0.00000 -271.20075 0.00000 DYNA PRESS> 0.00000 19.78196 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 -395.47846 251.21301 -646.69147 304.25063 DYNA PROP> 20.57140 -393.05186 257.55762 2.42661 68.00390 DYNA INTERN> 74.98033 108.52741 0.00000 40.55475 35.11703 DYNA EXTERN> -162.90317 -468.77322 0.00000 -274.19459 0.00000 DYNA PRESS> 0.00000 -45.33594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.07274 243.25960 -638.33233 294.61805 AVER PROP> 20.38319 -392.93147 249.68125 2.14127 266.34717 AVER INTERN> 77.51606 110.07732 0.00000 41.56771 34.64020 AVER EXTERN> -164.03434 -467.16186 0.00000 -270.93743 0.00000 AVER PRESS> 0.00000 -177.56478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2014.00000 0.33081 8.29640 8.49460 10.04799 FLUC PROP> 0.58067 0.11091 8.11572 0.33637 304.97857 FLUC INTERN> 6.21953 6.78583 0.00000 5.40615 3.74542 FLUC EXTERN> 6.53025 6.26204 0.00000 2.80981 0.00000 FLUC PRESS> 0.00000 203.31905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.94779068E-04 -1.94779068E-04 E AT STEP 0 : -392.83398 -392.83398 CORR. COEFFICIENT : -0.50696084 -0.50696084 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.47846 251.21301 -646.69147 304.25063 DYNA PROP> 20.57140 -391.70253 257.55762 3.77593 68.00390 DYNA INTERN> 74.98033 108.52741 0.00000 40.55475 35.11703 DYNA EXTERN> -162.90317 -468.77322 0.00000 -274.19459 0.00000 DYNA PRESS> 0.00000 -45.33594 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 -394.99936 238.29252 -633.29188 288.60229 DYNA PROP> 20.84805 -392.94025 244.99595 2.05911 48.91904 DYNA INTERN> 78.85352 112.04097 0.00000 40.72592 30.64911 DYNA EXTERN> -154.60347 -469.50612 0.00000 -271.45181 0.00000 DYNA PRESS> 0.00000 -32.61269 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 -395.45102 239.70248 -635.15350 290.30993 DYNA PROP> 19.68257 -392.82174 245.75539 2.62928 335.39071 DYNA INTERN> 80.25021 112.90034 0.00000 40.24428 36.75145 DYNA EXTERN> -169.60270 -466.90269 0.00000 -268.79438 0.00000 DYNA PRESS> 0.00000 -223.59381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.45102 239.70248 -635.15350 290.30993 DYNA PROP> 19.68257 -393.01146 245.75539 2.43956 335.39071 DYNA INTERN> 80.25021 112.90034 0.00000 40.24428 36.75145 DYNA EXTERN> -169.60270 -466.90269 0.00000 -268.79438 0.00000 DYNA PRESS> 0.00000 -223.59381 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 -395.12288 262.49068 -657.61356 317.90931 DYNA PROP> 20.25125 -392.90825 268.66682 2.21463 -388.22459 DYNA INTERN> 73.57298 100.94139 0.00000 43.85246 38.16749 DYNA EXTERN> -162.60131 -485.27523 0.00000 -266.27135 0.00000 DYNA PRESS> 0.00000 258.81639 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 -395.02882 256.37390 -651.40272 310.50112 DYNA PROP> 19.90581 -392.78147 262.43148 2.24735 -357.44479 DYNA INTERN> 70.04809 106.43643 0.00000 38.78257 39.23721 DYNA EXTERN> -155.69738 -481.90138 0.00000 -268.30826 0.00000 DYNA PRESS> 0.00000 238.29652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.02882 256.37390 -651.40272 310.50112 DYNA PROP> 19.90581 -390.98190 262.43148 4.04692 -357.44479 DYNA INTERN> 70.04809 106.43643 0.00000 38.78257 39.23721 DYNA EXTERN> -155.69738 -481.90138 0.00000 -268.30826 0.00000 DYNA PRESS> 0.00000 238.29652 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 -395.14744 257.60907 -652.75652 311.99707 DYNA PROP> 19.84674 -392.95196 263.60957 2.19548 212.16237 DYNA INTERN> 74.39220 114.64573 0.00000 39.88854 33.96063 DYNA EXTERN> -165.83306 -477.60757 0.00000 -272.20298 0.00000 DYNA PRESS> 0.00000 -141.44158 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 -395.07315 245.98472 -641.05787 297.91851 DYNA PROP> 19.92234 -392.99998 252.32333 2.07317 292.92495 DYNA INTERN> 76.97684 126.64362 0.00000 41.73892 35.62872 DYNA EXTERN> -171.17734 -476.47363 0.00000 -274.39500 0.00000 DYNA PRESS> 0.00000 -195.28330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98357 OLD TEMPERATURE - 297.9185 NEW TEMPERATURE - 288.2079 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.1496072 VELOCITY : 2.72754157E-14 -3.04244244E-14 -8.04229643E-03 ANGULAR MOMENTUM : 43.329196 -187.30046 1.72070438E-10 KINETIC ENERGY : 0.11374255 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23597 237.82190 -641.05787 288.03230 DYNA PROP> 19.92234 -401.12643 244.15864 2.10953 291.92609 DYNA INTERN> 76.97684 126.64362 0.00000 41.73892 35.62872 DYNA EXTERN> -171.17734 -476.47363 0.00000 -274.39500 0.00000 DYNA PRESS> 0.00000 -194.61739 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 -403.44088 244.00273 -647.44361 295.51807 DYNA PROP> 19.76886 -401.14567 250.15015 2.29521 643.12259 DYNA INTERN> 76.07539 102.89835 0.00000 38.99795 32.69684 DYNA EXTERN> -157.40819 -469.34843 0.00000 -271.35552 0.00000 DYNA PRESS> 0.00000 -428.74839 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 -402.94873 231.85037 -634.79910 280.80004 DYNA PROP> 20.28608 -401.20672 238.44661 1.74200 -111.60899 DYNA INTERN> 71.74737 121.21688 0.00000 44.75052 36.33053 DYNA EXTERN> -163.58819 -473.72112 0.00000 -271.53508 0.00000 DYNA PRESS> 0.00000 74.40600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.94873 231.85037 -634.79910 280.80004 DYNA PROP> 20.28608 -397.23592 238.44661 5.71281 -111.60899 DYNA INTERN> 71.74737 121.21688 0.00000 44.75052 36.33053 DYNA EXTERN> -163.58819 -473.72112 0.00000 -271.53508 0.00000 DYNA PRESS> 0.00000 74.40600 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 -403.21052 236.05770 -639.26821 285.89564 DYNA PROP> 19.80870 -401.32554 242.43869 1.88498 384.93729 DYNA INTERN> 72.50317 110.84831 0.00000 52.95133 37.55334 DYNA EXTERN> -170.53704 -470.91570 0.00000 -271.67162 0.00000 DYNA PRESS> 0.00000 -256.62486 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 -403.55857 240.66724 -644.22581 291.47837 DYNA PROP> 20.17793 -401.38996 246.88172 2.16861 125.62860 DYNA INTERN> 76.38917 109.14307 0.00000 46.47289 32.53709 DYNA EXTERN> -162.36003 -470.25704 0.00000 -276.15096 0.00000 DYNA PRESS> 0.00000 -83.75240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.34184 245.59872 -643.94057 297.45102 AVER PROP> 20.15192 -396.24335 251.89800 2.09849 229.88043 AVER INTERN> 76.42776 109.04981 0.00000 41.88186 35.00127 AVER EXTERN> -162.73503 -472.79541 0.00000 -270.77084 0.00000 AVER PRESS> 0.00000 -153.25362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2016.00000 4.06787 8.85951 8.85813 10.72998 FLUC PROP> 0.61068 4.08088 8.67595 0.34027 269.65955 FLUC INTERN> 6.15167 7.59887 0.00000 4.22201 3.71133 FLUC EXTERN> 6.66777 7.44649 0.00000 2.32110 0.00000 FLUC PRESS> 0.00000 179.77303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19881949E-02 -1.19881949E-02 E AT STEP 0 : -390.24326 -390.24326 CORR. COEFFICIENT : -0.84802613 -0.84802613 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.55857 240.66724 -644.22581 291.47837 DYNA PROP> 20.17793 -403.66715 246.88172 -0.10858 125.62860 DYNA INTERN> 76.38917 109.14307 0.00000 46.47289 32.53709 DYNA EXTERN> -162.36003 -470.25704 0.00000 -276.15096 0.00000 DYNA PRESS> 0.00000 -83.75240 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 -403.64408 229.47141 -633.11549 277.91881 DYNA PROP> 20.10408 -401.33983 235.97204 2.30425 51.54001 DYNA INTERN> 76.25352 104.17887 0.00000 42.49438 38.39652 DYNA EXTERN> -148.77405 -468.62180 0.00000 -277.04293 0.00000 DYNA PRESS> 0.00000 -34.36001 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 -403.59703 247.27184 -650.86887 299.47738 DYNA PROP> 20.50188 -401.23602 253.95443 2.36101 902.71946 DYNA INTERN> 86.15449 98.86923 0.00000 41.55532 35.66586 DYNA EXTERN> -173.69317 -464.55539 0.00000 -274.86521 0.00000 DYNA PRESS> 0.00000 -601.81297 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> 1008200 2016.40000 -403.59703 247.27184 -650.86887 299.47738 DYNA PROP> 20.50188 -402.33012 253.95443 1.26691 902.71946 DYNA INTERN> 86.15449 98.86923 0.00000 41.55532 35.66586 DYNA EXTERN> -173.69317 -464.55539 0.00000 -274.86521 0.00000 DYNA PRESS> 0.00000 -601.81297 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 -403.45349 254.36708 -657.82057 308.07061 DYNA PROP> 20.70348 -401.23359 261.03772 2.21990 266.08006 DYNA INTERN> 77.42183 116.19388 0.00000 34.52059 31.51548 DYNA EXTERN> -174.93574 -467.52839 0.00000 -275.00823 0.00000 DYNA PRESS> 0.00000 -177.38670 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 -403.16383 240.99138 -644.15521 291.87095 DYNA PROP> 20.32123 -401.13814 247.80403 2.02568 50.97789 DYNA INTERN> 75.33695 110.03203 0.00000 43.70992 41.16946 DYNA EXTERN> -173.82218 -467.65703 0.00000 -272.92437 0.00000 DYNA PRESS> 0.00000 -33.98526 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16383 240.99138 -644.15521 291.87095 DYNA PROP> 20.32123 -397.10390 247.80403 6.05993 50.97789 DYNA INTERN> 75.33695 110.03203 0.00000 43.70992 41.16946 DYNA EXTERN> -173.82218 -467.65703 0.00000 -272.92437 0.00000 DYNA PRESS> 0.00000 -33.98526 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 -403.40200 251.63510 -655.03710 304.76183 DYNA PROP> 20.48811 -401.16061 258.18151 2.24139 551.68639 DYNA INTERN> 73.49216 116.06617 0.00000 34.64901 33.04457 DYNA EXTERN> -168.43417 -474.12074 0.00000 -269.73410 0.00000 DYNA PRESS> 0.00000 -367.79093 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 -403.53519 255.49131 -659.02650 309.43219 DYNA PROP> 20.53348 -401.04543 261.87238 2.48976 371.29093 DYNA INTERN> 78.93801 99.50791 0.00000 45.33299 33.45769 DYNA EXTERN> -171.28458 -475.69230 0.00000 -269.28622 0.00000 DYNA PRESS> 0.00000 -247.52729 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> 1008600 2017.20000 -403.53519 255.49131 -659.02650 309.43219 DYNA PROP> 20.53348 -402.02335 261.87238 1.51183 371.29093 DYNA INTERN> 78.93801 99.50791 0.00000 45.33299 33.45769 DYNA EXTERN> -171.28458 -475.69230 0.00000 -269.28622 0.00000 DYNA PRESS> 0.00000 -247.52729 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 -403.15570 244.08289 -647.23858 295.61515 DYNA PROP> 21.07451 -401.01844 250.98505 2.13725 121.89327 DYNA INTERN> 77.47976 110.12241 0.00000 37.12900 35.47686 DYNA EXTERN> -164.72700 -475.22446 0.00000 -267.49516 0.00000 DYNA PRESS> 0.00000 -81.26218 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 -402.90357 227.32524 -630.22881 275.31953 DYNA PROP> 20.68338 -401.02753 234.58918 1.87604 49.27125 DYNA INTERN> 68.76694 112.89287 0.00000 43.31761 44.13111 DYNA EXTERN> -163.14201 -471.00754 0.00000 -265.18778 0.00000 DYNA PRESS> 0.00000 -32.84750 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> 1008800 2017.60000 -402.90357 227.32524 -630.22881 275.31953 DYNA PROP> 20.68338 -402.46574 234.58918 0.43782 49.27125 DYNA INTERN> 68.76694 112.89287 0.00000 43.31761 44.13111 DYNA EXTERN> -163.14201 -471.00754 0.00000 -265.18778 0.00000 DYNA PRESS> 0.00000 -32.84750 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 -403.84215 258.81571 -662.65786 313.45846 DYNA PROP> 20.12842 -401.01892 265.36756 2.82323 313.00284 DYNA INTERN> 68.20578 109.44537 0.00000 37.81033 37.83941 DYNA EXTERN> -175.56474 -466.54167 0.00000 -273.85235 0.00000 DYNA PRESS> 0.00000 -208.66856 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 -403.22543 255.82926 -659.05469 309.84149 DYNA PROP> 20.91813 -401.19582 262.94712 2.02961 221.66949 DYNA INTERN> 70.54025 118.20511 0.00000 35.24330 34.03650 DYNA EXTERN> -173.02015 -473.11193 0.00000 -270.94776 0.00000 DYNA PRESS> 0.00000 -147.77966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.37879 244.57835 -647.95714 296.21522 AVER PROP> 20.70259 -401.13597 251.30719 2.24282 248.42890 AVER INTERN> 76.53539 107.63435 0.00000 40.36716 35.65110 AVER EXTERN> -165.88742 -470.66045 0.00000 -271.59727 0.00000 AVER PRESS> 0.00000 -165.61927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2018.00000 0.34798 8.52838 8.72475 10.32894 FLUC PROP> 0.55629 0.13331 8.35066 0.36533 246.97048 FLUC INTERN> 5.64144 6.79460 0.00000 5.40695 4.12358 FLUC EXTERN> 6.26613 5.60679 0.00000 3.83217 0.00000 FLUC PRESS> 0.00000 164.64698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.63325651E-04 3.63325651E-04 E AT STEP 0 : -401.31781 -401.31781 CORR. COEFFICIENT : 0.78676044 0.78676044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.22543 255.82926 -659.05469 309.84149 DYNA PROP> 20.91813 -402.17008 262.94712 1.05536 221.66949 DYNA INTERN> 70.54025 118.20511 0.00000 35.24330 34.03650 DYNA EXTERN> -173.02015 -473.11193 0.00000 -270.94776 0.00000 DYNA PRESS> 0.00000 -147.77966 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 -403.32589 229.92995 -633.25584 278.47416 DYNA PROP> 21.66792 -401.30313 236.99383 2.02276 539.48990 DYNA INTERN> 81.53240 116.92987 0.00000 46.80013 33.95785 DYNA EXTERN> -162.71260 -473.66795 0.00000 -276.09555 0.00000 DYNA PRESS> 0.00000 -359.65993 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 -403.39800 234.86107 -638.25907 284.44637 DYNA PROP> 20.91257 -401.29110 241.68934 2.10689 48.49760 DYNA INTERN> 78.53686 102.07358 0.00000 38.70259 35.20938 DYNA EXTERN> -154.47690 -465.38801 0.00000 -272.91657 0.00000 DYNA PRESS> 0.00000 -32.33174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.39800 234.86107 -638.25907 284.44637 DYNA PROP> 20.91257 -400.82861 241.68934 2.56938 48.49760 DYNA INTERN> 78.53686 102.07358 0.00000 38.70259 35.20938 DYNA EXTERN> -154.47690 -465.38801 0.00000 -272.91657 0.00000 DYNA PRESS> 0.00000 -32.33174 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 -403.06937 239.35320 -642.42258 289.88691 DYNA PROP> 21.37398 -401.28002 246.36040 1.78935 342.49260 DYNA INTERN> 80.48769 113.76698 0.00000 45.03591 33.30012 DYNA EXTERN> -175.68280 -463.69639 0.00000 -275.63408 0.00000 DYNA PRESS> 0.00000 -228.32840 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 -403.73023 249.79953 -653.52976 302.53873 DYNA PROP> 20.57890 -401.31989 256.19817 2.41034 495.83113 DYNA INTERN> 74.93857 111.73016 0.00000 41.98931 32.93885 DYNA EXTERN> -171.97744 -466.95250 0.00000 -276.19671 0.00000 DYNA PRESS> 0.00000 -330.55409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.73023 249.79953 -653.52976 302.53873 DYNA PROP> 20.57890 -402.90792 256.19817 0.82230 495.83113 DYNA INTERN> 74.93857 111.73016 0.00000 41.98931 32.93885 DYNA EXTERN> -171.97744 -466.95250 0.00000 -276.19671 0.00000 DYNA PRESS> 0.00000 -330.55409 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 -402.87044 246.63666 -649.50710 298.70809 DYNA PROP> 21.68700 -401.24340 254.04121 1.62704 -247.63472 DYNA INTERN> 76.14293 104.97706 0.00000 41.35453 27.08570 DYNA EXTERN> -156.48599 -472.22159 0.00000 -270.35976 0.00000 DYNA PRESS> 0.00000 165.08981 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 -403.19453 240.97921 -644.17374 291.85621 DYNA PROP> 21.15956 -401.25880 247.98760 1.93573 127.98997 DYNA INTERN> 80.35053 109.71552 0.00000 35.85302 31.16046 DYNA EXTERN> -164.41610 -466.12600 0.00000 -270.71118 0.00000 DYNA PRESS> 0.00000 -85.32665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19453 240.97921 -644.17374 291.85621 DYNA PROP> 21.15956 -400.67144 247.98760 2.52310 127.98997 DYNA INTERN> 80.35053 109.71552 0.00000 35.85302 31.16046 DYNA EXTERN> -164.41610 -466.12600 0.00000 -270.71118 0.00000 DYNA PRESS> 0.00000 -85.32665 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 -403.22102 229.50525 -632.72626 277.95979 DYNA PROP> 21.39083 -401.08991 236.36866 2.13111 451.80074 DYNA INTERN> 82.62656 123.36183 0.00000 35.03776 43.09326 DYNA EXTERN> -172.67273 -474.30519 0.00000 -269.86776 0.00000 DYNA PRESS> 0.00000 -301.20050 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 -404.08612 263.01257 -667.09869 318.54138 DYNA PROP> 18.99576 -401.06182 268.78286 3.02429 159.57478 DYNA INTERN> 63.07127 105.57973 0.00000 35.07139 39.86100 DYNA EXTERN> -165.92413 -472.17957 0.00000 -272.57839 0.00000 DYNA PRESS> 0.00000 -106.38319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.08612 263.01257 -667.09869 318.54138 DYNA PROP> 18.99576 -400.30431 268.78286 3.78181 159.57478 DYNA INTERN> 63.07127 105.57973 0.00000 35.07139 39.86100 DYNA EXTERN> -165.92413 -472.17957 0.00000 -272.57839 0.00000 DYNA PRESS> 0.00000 -106.38319 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 -403.25780 236.00824 -639.26604 285.83574 DYNA PROP> 20.71105 -401.20215 242.63269 2.05565 724.10775 DYNA INTERN> 81.07087 111.98327 0.00000 45.79552 33.47493 DYNA EXTERN> -162.81464 -475.00515 0.00000 -273.77083 0.00000 DYNA PRESS> 0.00000 -482.73850 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 -403.62672 258.98685 -662.61356 313.66573 DYNA PROP> 20.09399 -401.23701 265.23630 2.38970 557.88116 DYNA INTERN> 74.25048 110.60184 0.00000 34.79752 37.22858 DYNA EXTERN> -168.79482 -479.16203 0.00000 -271.53513 0.00000 DYNA PRESS> 0.00000 -371.92077 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.47124 244.74669 -648.21793 296.41910 AVER PROP> 20.75943 -401.24278 251.42935 2.22846 265.34635 AVER INTERN> 77.58473 109.37040 0.00000 38.95146 34.33371 AVER EXTERN> -164.00290 -471.49840 0.00000 -272.95692 0.00000 AVER PRESS> 0.00000 -176.89756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2020.00000 0.37239 9.08587 9.29565 11.00413 FLUC PROP> 0.63544 0.08688 8.87210 0.39617 276.26632 FLUC INTERN> 6.13292 6.39907 0.00000 4.18242 3.91561 FLUC EXTERN> 6.61955 6.31166 0.00000 2.39464 0.00000 FLUC PRESS> 0.00000 184.17755 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.43301271E-05 8.43301271E-05 E AT STEP 0 : -401.28499 -401.28499 CORR. COEFFICIENT : 0.28019061 0.28019061 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.62672 258.98685 -662.61356 313.66573 DYNA PROP> 20.09399 -401.41899 265.23630 2.20772 557.88116 DYNA INTERN> 74.25048 110.60184 0.00000 34.79752 37.22858 DYNA EXTERN> -168.79482 -479.16203 0.00000 -271.53513 0.00000 DYNA PRESS> 0.00000 -371.92077 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 -403.34478 232.34558 -635.69036 281.39980 DYNA PROP> 21.00079 -401.52572 239.13957 1.81906 282.97598 DYNA INTERN> 82.09433 112.96230 0.00000 42.23319 39.94752 DYNA EXTERN> -171.71370 -465.56193 0.00000 -275.65207 0.00000 DYNA PRESS> 0.00000 -188.65065 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 -403.00445 235.41879 -638.42323 285.12184 DYNA PROP> 20.82267 -401.42503 242.17302 1.57942 686.86122 DYNA INTERN> 86.58947 108.72416 0.00000 37.91571 42.21330 DYNA EXTERN> -176.57324 -461.74808 0.00000 -275.54455 0.00000 DYNA PRESS> 0.00000 -457.90748 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.00445 235.41879 -638.42323 285.12184 DYNA PROP> 20.82267 -401.89067 242.17302 1.11378 686.86122 DYNA INTERN> 86.58947 108.72416 0.00000 37.91571 42.21330 DYNA EXTERN> -176.57324 -461.74808 0.00000 -275.54455 0.00000 DYNA PRESS> 0.00000 -457.90748 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 -403.77537 251.68012 -655.45549 304.81636 DYNA PROP> 19.79586 -401.26771 257.66283 2.50766 199.93477 DYNA INTERN> 73.83950 98.08227 0.00000 35.66000 40.48077 DYNA EXTERN> -160.60001 -471.54006 0.00000 -271.37796 0.00000 DYNA PRESS> 0.00000 -133.28984 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 -403.91626 246.28245 -650.19872 298.27910 DYNA PROP> 19.47226 -401.39078 252.10872 2.52548 205.59610 DYNA INTERN> 70.76313 109.65579 0.00000 37.17506 39.32639 DYNA EXTERN> -164.21159 -469.43314 0.00000 -273.47436 0.00000 DYNA PRESS> 0.00000 -137.06407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.91626 246.28245 -650.19872 298.27910 DYNA PROP> 19.47226 -403.45893 252.10872 0.45733 205.59610 DYNA INTERN> 70.76313 109.65579 0.00000 37.17506 39.32639 DYNA EXTERN> -164.21159 -469.43314 0.00000 -273.47436 0.00000 DYNA PRESS> 0.00000 -137.06407 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 -403.42895 245.87464 -649.30359 297.78519 DYNA PROP> 20.58812 -401.42073 252.64820 2.00822 380.34298 DYNA INTERN> 77.09356 107.84629 0.00000 41.74038 40.21439 DYNA EXTERN> -161.89659 -480.97184 0.00000 -273.32978 0.00000 DYNA PRESS> 0.00000 -253.56198 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 -402.85521 242.07041 -644.92561 293.17779 DYNA PROP> 21.30212 -401.33365 249.22466 1.52155 287.58931 DYNA INTERN> 81.06383 112.64750 0.00000 38.87194 37.75276 DYNA EXTERN> -166.03132 -479.26133 0.00000 -269.96899 0.00000 DYNA PRESS> 0.00000 -191.72621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.85521 242.07041 -644.92561 293.17779 DYNA PROP> 21.30212 -401.46382 249.22466 1.39139 287.58931 DYNA INTERN> 81.06383 112.64750 0.00000 38.87194 37.75276 DYNA EXTERN> -166.03132 -479.26133 0.00000 -269.96899 0.00000 DYNA PRESS> 0.00000 -191.72621 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 -402.90252 241.07316 -643.97568 291.96999 DYNA PROP> 20.80390 -401.27209 247.98534 1.63043 558.73145 DYNA INTERN> 81.09826 110.62997 0.00000 29.80189 36.01027 DYNA EXTERN> -157.66961 -477.16808 0.00000 -266.67838 0.00000 DYNA PRESS> 0.00000 -372.48763 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 -402.79092 236.51992 -639.31084 286.45545 DYNA PROP> 21.20445 -401.21224 243.50393 1.57867 149.40961 DYNA INTERN> 74.90504 118.32865 0.00000 37.46144 40.62654 DYNA EXTERN> -162.16297 -484.35681 0.00000 -264.11273 0.00000 DYNA PRESS> 0.00000 -99.60641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.79092 236.51992 -639.31084 286.45545 DYNA PROP> 21.20445 -401.21040 243.50393 1.58052 149.40961 DYNA INTERN> 74.90504 118.32865 0.00000 37.46144 40.62654 DYNA EXTERN> -162.16297 -484.35681 0.00000 -264.11273 0.00000 DYNA PRESS> 0.00000 -99.60641 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 -403.72011 249.65236 -653.37247 302.36049 DYNA PROP> 19.73091 -401.02061 255.41920 2.69950 189.59266 DYNA INTERN> 82.87342 101.73721 0.00000 41.02358 31.63890 DYNA EXTERN> -164.18790 -477.44021 0.00000 -269.01748 0.00000 DYNA PRESS> 0.00000 -126.39511 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 -403.18384 239.85954 -643.04338 290.50015 DYNA PROP> 20.79076 -401.13492 246.28003 2.04892 508.68140 DYNA INTERN> 80.57656 117.13771 0.00000 44.89704 40.81038 DYNA EXTERN> -168.04276 -488.67450 0.00000 -269.74779 0.00000 DYNA PRESS> 0.00000 -339.12094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.42935 245.31125 -648.74060 297.10286 AVER PROP> 20.28544 -401.28823 251.73624 2.14112 243.80669 AVER INTERN> 76.37954 109.50104 0.00000 37.86288 37.68148 AVER EXTERN> -163.52037 -475.98562 0.00000 -270.65956 0.00000 AVER PRESS> 0.00000 -162.53779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2022.00000 0.33892 8.54782 8.71102 10.35249 FLUC PROP> 0.58642 0.12763 8.39847 0.34696 234.99109 FLUC INTERN> 5.76659 6.32420 0.00000 4.10178 4.33947 FLUC EXTERN> 6.04608 7.05949 0.00000 2.77729 0.00000 FLUC PRESS> 0.00000 156.66073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.55287029E-04 3.55287029E-04 E AT STEP 0 : -401.46605 -401.46605 CORR. COEFFICIENT : 0.80357811 0.80357811 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18384 239.85954 -643.04338 290.50015 DYNA PROP> 20.79076 -401.92514 246.28003 1.25870 508.68140 DYNA INTERN> 80.57656 117.13771 0.00000 44.89704 40.81038 DYNA EXTERN> -168.04276 -488.67450 0.00000 -269.74779 0.00000 DYNA PRESS> 0.00000 -339.12094 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 -403.76335 244.14326 -647.90660 295.68827 DYNA PROP> 19.99688 -401.28284 250.37155 2.48051 -45.27895 DYNA INTERN> 67.44792 115.24367 0.00000 41.17456 36.78946 DYNA EXTERN> -168.08418 -467.21883 0.00000 -273.25920 0.00000 DYNA PRESS> 0.00000 30.18596 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 -403.16091 249.00647 -652.16737 301.57823 DYNA PROP> 20.75380 -401.43407 255.88777 1.72684 772.35766 DYNA INTERN> 80.12436 100.62820 0.00000 39.27752 33.85269 DYNA EXTERN> -160.22199 -469.54177 0.00000 -276.28638 0.00000 DYNA PRESS> 0.00000 -514.90510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16091 249.00647 -652.16737 301.57823 DYNA PROP> 20.75380 -400.38341 255.88777 2.77750 772.35766 DYNA INTERN> 80.12436 100.62820 0.00000 39.27752 33.85269 DYNA EXTERN> -160.22199 -469.54177 0.00000 -276.28638 0.00000 DYNA PRESS> 0.00000 -514.90510 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 -403.51603 244.93325 -648.44928 296.64505 DYNA PROP> 21.06559 -401.45425 251.64398 2.06178 94.19324 DYNA INTERN> 82.80544 104.42091 0.00000 37.76232 32.24909 DYNA EXTERN> -161.98436 -469.41647 0.00000 -274.28621 0.00000 DYNA PRESS> 0.00000 -62.79549 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 -403.67904 252.62941 -656.30846 305.96608 DYNA PROP> 20.66082 -401.38594 259.24877 2.29310 10.75068 DYNA INTERN> 79.23022 105.32857 0.00000 38.85076 31.28629 DYNA EXTERN> -155.48932 -484.25791 0.00000 -271.25705 0.00000 DYNA PRESS> 0.00000 -7.16712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.67904 252.62941 -656.30846 305.96608 DYNA PROP> 20.66082 -401.90376 259.24877 1.77528 10.75068 DYNA INTERN> 79.23022 105.32857 0.00000 38.85076 31.28629 DYNA EXTERN> -155.48932 -484.25791 0.00000 -271.25705 0.00000 DYNA PRESS> 0.00000 -7.16712 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 -403.82596 240.56202 -644.38798 291.35094 DYNA PROP> 20.51964 -401.35108 247.07132 2.47488 118.48686 DYNA INTERN> 74.87081 103.58764 0.00000 42.37131 38.14331 DYNA EXTERN> -149.96974 -481.49656 0.00000 -271.89475 0.00000 DYNA PRESS> 0.00000 -78.99124 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 -403.69264 253.84107 -657.53371 307.43354 DYNA PROP> 21.06009 -401.26801 260.58142 2.42463 461.10254 DYNA INTERN> 76.94481 94.60635 0.00000 47.30956 33.46663 DYNA EXTERN> -165.37333 -471.17085 0.00000 -273.31687 0.00000 DYNA PRESS> 0.00000 -307.40169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.69264 253.84107 -657.53371 307.43354 DYNA PROP> 21.06009 -403.12420 260.58142 0.56844 461.10254 DYNA INTERN> 76.94481 94.60635 0.00000 47.30956 33.46663 DYNA EXTERN> -165.37333 -471.17085 0.00000 -273.31687 0.00000 DYNA PRESS> 0.00000 -307.40169 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 -403.33910 237.95367 -641.29277 288.19190 DYNA PROP> 21.20155 -401.26285 244.79752 2.07625 472.43612 DYNA INTERN> 79.86274 108.34697 0.00000 35.10756 40.73594 DYNA EXTERN> -159.95951 -472.66159 0.00000 -272.72488 0.00000 DYNA PRESS> 0.00000 -314.95741 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 -403.43640 245.19854 -648.63494 296.96636 DYNA PROP> 20.96335 -401.19540 252.01662 2.24100 127.35965 DYNA INTERN> 79.37124 101.14577 0.00000 36.45373 26.94159 DYNA EXTERN> -147.40965 -469.42685 0.00000 -275.71078 0.00000 DYNA PRESS> 0.00000 -84.90643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03482 OLD TEMPERATURE - 296.9664 NEW TEMPERATURE - 318.0080 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5721295 VELOCITY : 1.42812723E-14 1.15835289E-14 -1.67015414E-03 ANGULAR MOMENTUM : -364.12323 168.56222 -4.64195523E-10 KINETIC ENERGY : 4.90541685E-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> 1011800 2023.60000 -386.25172 262.38323 -648.63494 317.77917 DYNA PROP> 20.96335 -383.97555 269.20613 2.27617 129.54632 DYNA INTERN> 79.37124 101.14577 0.00000 36.45373 26.94159 DYNA EXTERN> -147.40965 -469.42685 0.00000 -275.71078 0.00000 DYNA PRESS> 0.00000 -86.36421 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 -386.37989 246.64972 -633.02961 298.72391 DYNA PROP> 20.44076 -383.69909 253.22194 2.68080 450.63127 DYNA INTERN> 80.73890 111.84842 0.00000 40.44121 36.88881 DYNA EXTERN> -162.57040 -463.23332 0.00000 -277.14323 0.00000 DYNA PRESS> 0.00000 -300.42085 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 -385.74121 245.80908 -631.55028 297.70579 DYNA PROP> 21.05986 -383.60386 252.91913 2.13735 -312.62540 DYNA INTERN> 66.69198 123.08964 0.00000 39.82703 34.61780 DYNA EXTERN> -158.38521 -465.98905 0.00000 -271.40246 0.00000 DYNA PRESS> 0.00000 208.41693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.03560 243.62130 -643.65690 295.05611 AVER PROP> 20.71327 -397.80635 250.30741 2.22926 261.61897 AVER INTERN> 78.83781 108.03932 0.00000 39.35876 35.21549 AVER EXTERN> -158.39969 -473.21266 0.00000 -273.49594 0.00000 AVER PRESS> 0.00000 -174.41265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2024.00000 7.02089 8.61747 11.27322 10.43684 FLUC PROP> 0.63971 7.05049 8.40548 0.37880 275.52154 FLUC INTERN> 5.98245 7.16878 0.00000 4.69246 3.99485 FLUC EXTERN> 6.73140 8.25993 0.00000 2.36835 0.00000 FLUC PRESS> 0.00000 183.68103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70089127E-02 1.70089127E-02 E AT STEP 0 : -406.31931 -406.31931 CORR. COEFFICIENT : 0.69641225 0.69641225 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -385.74121 245.80908 -631.55028 297.70579 DYNA PROP> 21.05986 -381.54772 252.91913 4.19348 -312.62540 DYNA INTERN> 66.69198 123.08964 0.00000 39.82703 34.61780 DYNA EXTERN> -158.38521 -465.98905 0.00000 -271.40246 0.00000 DYNA PRESS> 0.00000 208.41693 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 -386.12739 239.60762 -625.73501 290.19504 DYNA PROP> 20.60878 -383.62267 246.31696 2.50472 105.97115 DYNA INTERN> 83.03185 107.44548 0.00000 41.13740 42.76993 DYNA EXTERN> -162.53224 -464.98104 0.00000 -272.60638 0.00000 DYNA PRESS> 0.00000 -70.64743 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 -385.41684 240.13702 -625.55386 290.83621 DYNA PROP> 22.09840 -383.73981 247.72648 1.67703 599.15207 DYNA INTERN> 97.00764 107.37912 0.00000 37.31271 38.23707 DYNA EXTERN> -158.14495 -475.46254 0.00000 -271.88291 0.00000 DYNA PRESS> 0.00000 -399.43472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -385.41684 240.13702 -625.55386 290.83621 DYNA PROP> 22.09840 -382.35818 247.72648 3.05866 599.15207 DYNA INTERN> 97.00764 107.37912 0.00000 37.31271 38.23707 DYNA EXTERN> -158.14495 -475.46254 0.00000 -271.88291 0.00000 DYNA PRESS> 0.00000 -399.43472 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 -385.40271 238.54468 -623.94739 288.90769 DYNA PROP> 22.60626 -383.64400 246.04649 1.75871 -61.79506 DYNA INTERN> 92.36356 101.70579 0.00000 41.68130 37.41733 DYNA EXTERN> -163.21325 -463.39242 0.00000 -270.50969 0.00000 DYNA PRESS> 0.00000 41.19671 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 -386.23454 259.33895 -645.57349 314.09217 DYNA PROP> 21.14189 -383.69646 266.06201 2.53807 433.80240 DYNA INTERN> 88.26525 101.64400 0.00000 44.37507 40.11943 DYNA EXTERN> -168.56093 -479.75458 0.00000 -271.66172 0.00000 DYNA PRESS> 0.00000 -289.20160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99007 OLD TEMPERATURE - 314.0922 NEW TEMPERATURE - 307.8845 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.4995504 VELOCITY : 6.54094822E-15 3.49749567E-16 2.98250063E-03 ANGULAR MOMENTUM : -30.631137 88.835532 -4.95385572E-11 KINETIC ENERGY : 1.56431387E-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> 1012400 2024.80000 -391.38311 254.19039 -645.57349 307.85661 DYNA PROP> 21.14189 -389.14149 260.91223 2.24161 433.20537 DYNA INTERN> 88.26525 101.64400 0.00000 44.37507 40.11943 DYNA EXTERN> -168.56093 -479.75458 0.00000 -271.66172 0.00000 DYNA PRESS> 0.00000 -288.80358 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 -390.93057 247.13334 -638.06392 299.30964 DYNA PROP> 21.64412 -389.05112 254.47139 1.87945 173.54172 DYNA INTERN> 81.45935 115.45680 0.00000 34.89292 39.68121 DYNA EXTERN> -157.30287 -478.97591 0.00000 -273.27540 0.00000 DYNA PRESS> 0.00000 -115.69448 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 -391.06825 240.26555 -631.33380 290.99188 DYNA PROP> 20.81428 -388.95645 247.25222 2.11180 485.27802 DYNA INTERN> 72.87633 117.02471 0.00000 37.92785 37.91933 DYNA EXTERN> -161.15132 -464.42258 0.00000 -271.50811 0.00000 DYNA PRESS> 0.00000 -323.51868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.06825 240.26555 -631.33380 290.99188 DYNA PROP> 20.81428 -389.43541 247.25222 1.63284 485.27802 DYNA INTERN> 72.87633 117.02471 0.00000 37.92785 37.91933 DYNA EXTERN> -161.15132 -464.42258 0.00000 -271.50811 0.00000 DYNA PRESS> 0.00000 -323.51868 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 -391.00684 244.00201 -635.00885 295.51720 DYNA PROP> 21.23411 -389.09615 251.11642 1.91070 96.20363 DYNA INTERN> 76.77126 113.54026 0.00000 30.19753 41.14141 DYNA EXTERN> -146.83296 -477.06446 0.00000 -272.76190 0.00000 DYNA PRESS> 0.00000 -64.13575 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 -391.30965 247.70079 -639.01044 299.99689 DYNA PROP> 20.69254 -389.12316 254.82618 2.18649 72.05910 DYNA INTERN> 71.56733 119.52666 0.00000 32.21636 38.71040 DYNA EXTERN> -161.52781 -467.04434 0.00000 -272.45903 0.00000 DYNA PRESS> 0.00000 -48.03940 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.30965 247.70079 -639.01044 299.99689 DYNA PROP> 20.69254 -389.10481 254.82618 2.20484 72.05910 DYNA INTERN> 71.56733 119.52666 0.00000 32.21636 38.71040 DYNA EXTERN> -161.52781 -467.04434 0.00000 -272.45903 0.00000 DYNA PRESS> 0.00000 -48.03940 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 -390.98892 234.21549 -625.20441 283.66449 DYNA PROP> 21.92491 -389.11568 241.79131 1.87324 526.05024 DYNA INTERN> 83.52399 110.02893 0.00000 44.71334 39.55538 DYNA EXTERN> -168.60548 -459.58998 0.00000 -274.83058 0.00000 DYNA PRESS> 0.00000 -350.70016 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 -391.46847 246.02760 -637.49607 297.97044 DYNA PROP> 20.28285 -388.79649 253.00375 2.67198 788.41788 DYNA INTERN> 82.11251 117.20032 0.00000 36.90305 31.22290 DYNA EXTERN> -165.12722 -466.33423 0.00000 -273.47339 0.00000 DYNA PRESS> 0.00000 -525.61192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -389.17975 247.96864 -637.14839 300.32129 AVER PROP> 21.17287 -386.85561 254.94136 2.32414 247.81521 AVER INTERN> 80.33792 109.14528 0.00000 38.64386 37.06744 AVER EXTERN> -160.25750 -469.81123 0.00000 -272.27415 0.00000 AVER PRESS> 0.00000 -165.21014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2026.00000 2.64425 8.69232 9.19592 10.52750 FLUC PROP> 0.63294 2.61625 8.49179 0.38620 263.52393 FLUC INTERN> 6.17892 6.82081 0.00000 4.70623 4.32420 FLUC EXTERN> 6.78059 7.18518 0.00000 1.48574 0.00000 FLUC PRESS> 0.00000 175.68262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.68615805E-03 -7.68615805E-03 E AT STEP 0 : -383.00868 -383.00868 CORR. COEFFICIENT : -0.84808367 -0.84808367 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.46847 246.02760 -637.49607 297.97044 DYNA PROP> 20.28285 -388.32176 253.00375 3.14671 788.41788 DYNA INTERN> 82.11251 117.20032 0.00000 36.90305 31.22290 DYNA EXTERN> -165.12722 -466.33423 0.00000 -273.47339 0.00000 DYNA PRESS> 0.00000 -525.61192 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 -390.67425 248.25888 -638.93313 300.67281 DYNA PROP> 22.20606 -388.80972 255.82253 1.86453 225.22090 DYNA INTERN> 79.61432 112.71367 0.00000 41.24719 35.09366 DYNA EXTERN> -158.42986 -478.93190 0.00000 -270.24021 0.00000 DYNA PRESS> 0.00000 -150.14727 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 -390.81550 235.07865 -625.89415 284.70989 DYNA PROP> 22.48709 -388.82654 242.63774 1.98896 459.31459 DYNA INTERN> 81.34058 122.06214 0.00000 40.45603 40.56674 DYNA EXTERN> -160.04235 -480.89667 0.00000 -269.38062 0.00000 DYNA PRESS> 0.00000 -306.20973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98712 OLD TEMPERATURE - 284.7099 NEW TEMPERATURE - 277.4256 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6521895 VELOCITY : -9.02071369E-15 -2.55355063E-15 -8.08580096E-03 ANGULAR MOMENTUM : -36.586534 49.683420 1.44155747E-10 KINETIC ENERGY : 0.11497645 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.94847 228.94568 -625.89415 277.28209 DYNA PROP> 22.48709 -394.43135 236.50248 2.51712 458.56918 DYNA INTERN> 81.34058 122.06214 0.00000 40.45603 40.56674 DYNA EXTERN> -160.04235 -480.89667 0.00000 -269.38062 0.00000 DYNA PRESS> 0.00000 -305.71279 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 -398.50885 256.94659 -655.45543 311.19472 DYNA PROP> 19.39467 -395.16089 263.13531 3.34796 178.46518 DYNA INTERN> 65.23009 120.27091 0.00000 38.27398 36.78414 DYNA EXTERN> -178.43922 -466.22159 0.00000 -271.35375 0.00000 DYNA PRESS> 0.00000 -118.97679 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 -396.41685 241.18056 -637.59740 292.10006 DYNA PROP> 23.13838 -395.39946 249.50964 1.01739 261.63913 DYNA INTERN> 87.66606 119.01280 0.00000 39.77324 34.45319 DYNA EXTERN> -170.57267 -474.14627 0.00000 -273.78375 0.00000 DYNA PRESS> 0.00000 -174.42609 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> 1013400 2026.80000 -396.41685 241.18056 -637.59740 292.10006 DYNA PROP> 23.13838 -393.30428 249.50964 3.11256 261.63913 DYNA INTERN> 87.66606 119.01280 0.00000 39.77324 34.45319 DYNA EXTERN> -170.57267 -474.14627 0.00000 -273.78375 0.00000 DYNA PRESS> 0.00000 -174.42609 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 -397.56487 257.29056 -654.85543 311.61131 DYNA PROP> 21.56559 -395.27784 264.59360 2.28704 271.86260 DYNA INTERN> 78.59419 113.22126 0.00000 35.57590 33.52010 DYNA EXTERN> -151.20929 -496.74208 0.00000 -267.81550 0.00000 DYNA PRESS> 0.00000 -181.24173 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 -397.60915 250.86574 -648.47488 303.83004 DYNA PROP> 21.04067 -395.15004 257.99801 2.45911 289.14222 DYNA INTERN> 77.70184 113.21654 0.00000 31.66001 37.36331 DYNA EXTERN> -151.10003 -493.22145 0.00000 -264.09511 0.00000 DYNA PRESS> 0.00000 -192.76148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98225 OLD TEMPERATURE - 303.8300 NEW TEMPERATURE - 293.1410 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.6530670 VELOCITY : 8.41229780E-15 -1.43310714E-15 5.00048676E-05 ANGULAR MOMENTUM : -33.447684 10.182285 4.12611530E-11 KINETIC ENERGY : 4.39731292E-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> 1013600 2027.20000 -406.43641 242.03847 -648.47488 293.13911 DYNA PROP> 21.04067 -404.05799 249.16885 2.37842 288.21271 DYNA INTERN> 77.70184 113.21654 0.00000 31.66001 37.36331 DYNA EXTERN> -151.10003 -493.22145 0.00000 -264.09511 0.00000 DYNA PRESS> 0.00000 -192.14181 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 -407.00500 244.71708 -651.72209 296.38325 DYNA PROP> 20.23679 -404.28247 251.13486 2.72253 62.70201 DYNA INTERN> 67.83954 113.54740 0.00000 34.63016 32.98896 DYNA EXTERN> -161.59192 -470.85058 0.00000 -268.28565 0.00000 DYNA PRESS> 0.00000 -41.80134 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 -406.61339 257.95291 -664.56630 312.41349 DYNA PROP> 21.70130 -404.37009 265.00993 2.24330 175.23979 DYNA INTERN> 81.63242 104.31089 0.00000 28.72235 27.44780 DYNA EXTERN> -161.15895 -474.18189 0.00000 -271.33892 0.00000 DYNA PRESS> 0.00000 -116.82653 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61339 257.95291 -664.56630 312.41349 DYNA PROP> 21.70130 -405.32744 265.00993 1.28595 175.23979 DYNA INTERN> 81.63242 104.31089 0.00000 28.72235 27.44780 DYNA EXTERN> -161.15895 -474.18189 0.00000 -271.33892 0.00000 DYNA PRESS> 0.00000 -116.82653 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 -406.10936 229.29614 -635.40550 277.70653 DYNA PROP> 22.02631 -404.23107 236.66723 1.87829 169.09746 DYNA INTERN> 80.71728 129.03409 0.00000 31.84932 30.00999 DYNA EXTERN> -159.77558 -477.28197 0.00000 -269.95863 0.00000 DYNA PRESS> 0.00000 -112.73164 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 -406.22061 249.77509 -655.99570 302.50913 DYNA PROP> 21.99952 -404.32243 256.96487 1.89819 63.15796 DYNA INTERN> 78.40855 97.41780 0.00000 41.96674 33.51229 DYNA EXTERN> -157.60640 -476.59246 0.00000 -273.10221 0.00000 DYNA PRESS> 0.00000 -42.10531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.92531 247.95836 -647.88367 300.30884 AVER PROP> 21.35997 -397.56344 255.04375 2.36186 254.12584 AVER INTERN> 80.11287 111.13627 0.00000 35.41851 35.73484 AVER EXTERN> -161.38808 -478.61175 0.00000 -270.28633 0.00000 AVER PRESS> 0.00000 -169.41722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2028.00000 5.96239 9.46902 9.62098 11.46818 FLUC PROP> 0.74759 5.97142 9.24531 0.49672 270.34348 FLUC INTERN> 6.36855 7.53086 0.00000 4.55486 4.07838 FLUC EXTERN> 8.10397 6.92725 0.00000 2.62521 0.00000 FLUC PRESS> 0.00000 180.22898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.92339204E-02 -1.92339204E-02 E AT STEP 0 : -387.93687 -387.93687 CORR. COEFFICIENT : -0.92982057 -0.92982057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.22061 249.77509 -655.99570 302.50913 DYNA PROP> 21.99952 -402.39125 256.96487 3.82936 63.15796 DYNA INTERN> 78.40855 97.41780 0.00000 41.96674 33.51229 DYNA EXTERN> -157.60640 -476.59246 0.00000 -273.10221 0.00000 DYNA PRESS> 0.00000 -42.10531 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 -406.41486 240.45502 -646.86988 291.22135 DYNA PROP> 22.11073 -404.34521 247.72948 2.06964 296.48704 DYNA INTERN> 84.77944 123.39028 0.00000 36.87153 26.19774 DYNA EXTERN> -175.35150 -467.82603 0.00000 -274.93133 0.00000 DYNA PRESS> 0.00000 -197.65802 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 -406.15746 239.71437 -645.87183 290.32433 DYNA PROP> 21.67451 -404.34879 247.15693 1.80866 674.44181 DYNA INTERN> 92.79868 97.19563 0.00000 36.93678 32.29467 DYNA EXTERN> -161.52643 -472.37306 0.00000 -271.19811 0.00000 DYNA PRESS> 0.00000 -449.62787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15746 239.71437 -645.87183 290.32433 DYNA PROP> 21.67451 -402.61801 247.15693 3.53945 674.44181 DYNA INTERN> 92.79868 97.19563 0.00000 36.93678 32.29467 DYNA EXTERN> -161.52643 -472.37306 0.00000 -271.19811 0.00000 DYNA PRESS> 0.00000 -449.62787 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 -405.83889 242.86139 -648.70028 294.13577 DYNA PROP> 22.19509 -404.27721 250.39262 1.56167 -111.61483 DYNA INTERN> 83.56341 109.76625 0.00000 35.53817 31.57293 DYNA EXTERN> -163.22627 -476.98608 0.00000 -268.92869 0.00000 DYNA PRESS> 0.00000 74.40989 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 -406.62552 245.61861 -652.24413 297.47511 DYNA PROP> 20.86247 -404.10101 252.26344 2.52451 210.50857 DYNA INTERN> 80.10977 116.41014 0.00000 39.28600 30.82538 DYNA EXTERN> -173.83827 -479.53182 0.00000 -265.50532 0.00000 DYNA PRESS> 0.00000 -140.33905 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> 1014400 2028.80000 -406.62552 245.61861 -652.24413 297.47511 DYNA PROP> 20.86247 -404.41085 252.26344 2.21468 210.50857 DYNA INTERN> 80.10977 116.41014 0.00000 39.28600 30.82538 DYNA EXTERN> -173.83827 -479.53182 0.00000 -265.50532 0.00000 DYNA PRESS> 0.00000 -140.33905 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 -406.13201 236.75387 -642.88588 286.73879 DYNA PROP> 21.62189 -404.12667 243.85252 2.00534 188.46001 DYNA INTERN> 86.20192 108.45012 0.00000 26.97715 33.56754 DYNA EXTERN> -147.72335 -486.16347 0.00000 -264.19580 0.00000 DYNA PRESS> 0.00000 -125.64001 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 -407.54176 268.34295 -675.88472 324.99715 DYNA PROP> 19.33971 -403.83452 273.87335 3.70725 546.37660 DYNA INTERN> 73.79754 99.72284 0.00000 33.32668 37.45166 DYNA EXTERN> -178.38763 -475.79469 0.00000 -266.00111 0.00000 DYNA PRESS> 0.00000 -364.25106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54176 268.34295 -675.88472 324.99715 DYNA PROP> 19.33971 -405.45613 273.87335 2.08563 546.37660 DYNA INTERN> 73.79754 99.72284 0.00000 33.32668 37.45166 DYNA EXTERN> -178.38763 -475.79469 0.00000 -266.00111 0.00000 DYNA PRESS> 0.00000 -364.25106 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 -406.07539 247.26814 -653.34353 299.47290 DYNA PROP> 20.85722 -403.90910 254.11723 2.16628 313.89919 DYNA INTERN> 76.60905 113.82672 0.00000 42.17267 30.63171 DYNA EXTERN> -172.76459 -478.07270 0.00000 -265.74638 0.00000 DYNA PRESS> 0.00000 -209.26613 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 -406.17720 240.08963 -646.26683 290.77882 DYNA PROP> 20.97892 -403.88142 246.79799 2.29578 47.68822 DYNA INTERN> 79.14985 118.42121 0.00000 46.06868 28.68339 DYNA EXTERN> -167.54011 -484.71986 0.00000 -266.32999 0.00000 DYNA PRESS> 0.00000 -31.79215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.17720 240.08963 -646.26683 290.77882 DYNA PROP> 20.97892 -402.24925 246.79799 3.92795 47.68822 DYNA INTERN> 79.14985 118.42121 0.00000 46.06868 28.68339 DYNA EXTERN> -167.54011 -484.71986 0.00000 -266.32999 0.00000 DYNA PRESS> 0.00000 -31.79215 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 -406.71009 241.14370 -647.85379 292.05543 DYNA PROP> 20.71283 -404.02277 247.71222 2.68731 593.68241 DYNA INTERN> 81.59960 108.81029 0.00000 43.79050 37.55954 DYNA EXTERN> -172.24546 -481.58626 0.00000 -265.78200 0.00000 DYNA PRESS> 0.00000 -395.78827 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 -406.19240 252.65026 -658.84266 305.99132 DYNA PROP> 20.63248 -404.24959 259.70228 1.94280 449.26683 DYNA INTERN> 74.02291 105.68247 0.00000 32.71664 42.72565 DYNA EXTERN> -166.97410 -479.19949 0.00000 -267.81673 0.00000 DYNA PRESS> 0.00000 -299.51122 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.39087 244.76847 -651.15933 296.44548 AVER PROP> 21.10075 -404.10266 251.63357 2.28821 242.53742 AVER INTERN> 80.25481 109.09925 0.00000 36.95669 34.91462 AVER EXTERN> -164.70345 -480.53363 0.00000 -267.14762 0.00000 AVER PRESS> 0.00000 -161.69161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2030.00000 0.45557 8.24562 8.54485 9.98649 FLUC PROP> 0.74132 0.15618 7.98738 0.46386 264.00252 FLUC INTERN> 6.51383 7.20249 0.00000 5.85989 3.85013 FLUC EXTERN> 7.59847 6.36236 0.00000 3.65247 0.00000 FLUC PRESS> 0.00000 176.00168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.61977863E-04 3.61977863E-04 E AT STEP 0 : -404.28383 -404.28383 CORR. COEFFICIENT : 0.66907991 0.66907991 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19240 252.65026 -658.84266 305.99132 DYNA PROP> 20.63248 -403.00024 259.70228 3.19216 449.26683 DYNA INTERN> 74.02291 105.68247 0.00000 32.71664 42.72565 DYNA EXTERN> -166.97410 -479.19949 0.00000 -267.81673 0.00000 DYNA PRESS> 0.00000 -299.51122 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 -406.83670 237.92269 -644.75940 288.15438 DYNA PROP> 20.00683 -404.18937 244.27501 2.64733 160.70590 DYNA INTERN> 77.17862 108.14240 0.00000 39.21134 39.49472 DYNA EXTERN> -168.89646 -468.34916 0.00000 -271.54086 0.00000 DYNA PRESS> 0.00000 -107.13726 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 -406.53925 240.83223 -647.37148 291.67820 DYNA PROP> 20.94099 -404.15130 247.43056 2.38795 31.65673 DYNA INTERN> 88.34242 97.28545 0.00000 41.78559 32.54035 DYNA EXTERN> -167.12235 -468.86765 0.00000 -271.33529 0.00000 DYNA PRESS> 0.00000 -21.10449 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53925 240.83223 -647.37148 291.67820 DYNA PROP> 20.94099 -404.60182 247.43056 1.93743 31.65673 DYNA INTERN> 88.34242 97.28545 0.00000 41.78559 32.54035 DYNA EXTERN> -167.12235 -468.86765 0.00000 -271.33529 0.00000 DYNA PRESS> 0.00000 -21.10449 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 -406.87028 248.32856 -655.19884 300.75720 DYNA PROP> 19.90721 -404.06662 254.57965 2.80366 -30.64781 DYNA INTERN> 62.16159 107.99786 0.00000 34.18176 39.42727 DYNA EXTERN> -155.22378 -471.91650 0.00000 -271.82703 0.00000 DYNA PRESS> 0.00000 20.43187 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 -406.29999 235.67364 -641.97363 285.43049 DYNA PROP> 21.13582 -404.22825 242.55394 2.07174 224.97883 DYNA INTERN> 79.52553 107.16622 0.00000 41.10519 44.64917 DYNA EXTERN> -167.14548 -477.82052 0.00000 -269.45373 0.00000 DYNA PRESS> 0.00000 -149.98589 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> 1015400 2030.80000 -406.29999 235.67364 -641.97363 285.43049 DYNA PROP> 21.13582 -407.36910 242.55394 -1.06911 224.97883 DYNA INTERN> 79.52553 107.16622 0.00000 41.10519 44.64917 DYNA EXTERN> -167.14548 -477.82052 0.00000 -269.45373 0.00000 DYNA PRESS> 0.00000 -149.98589 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 -406.05939 244.75551 -650.81490 296.42979 DYNA PROP> 21.09809 -404.12843 251.75797 1.93095 263.73216 DYNA INTERN> 75.10602 117.94722 0.00000 32.69016 36.23379 DYNA EXTERN> -162.57392 -482.36699 0.00000 -267.85118 0.00000 DYNA PRESS> 0.00000 -175.82144 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 -406.16807 241.55917 -647.72724 292.55861 DYNA PROP> 21.62740 -404.08595 248.59878 2.08212 47.94561 DYNA INTERN> 88.41317 102.58297 0.00000 31.66531 38.72614 DYNA EXTERN> -156.21419 -487.47641 0.00000 -265.42422 0.00000 DYNA PRESS> 0.00000 -31.96374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16807 241.55917 -647.72724 292.55861 DYNA PROP> 21.62740 -405.98251 248.59878 0.18556 47.94561 DYNA INTERN> 88.41317 102.58297 0.00000 31.66531 38.72614 DYNA EXTERN> -156.21419 -487.47641 0.00000 -265.42422 0.00000 DYNA PRESS> 0.00000 -31.96374 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 -406.81241 256.54907 -663.36148 310.71327 DYNA PROP> 20.12340 -404.22431 262.98981 2.58810 425.09322 DYNA INTERN> 74.86077 117.27960 0.00000 33.66081 33.18502 DYNA EXTERN> -175.38820 -475.07084 0.00000 -271.88863 0.00000 DYNA PRESS> 0.00000 -283.39548 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 -406.78958 247.15249 -653.94207 299.33282 DYNA PROP> 20.72829 -404.39465 253.76171 2.39493 383.03092 DYNA INTERN> 74.83649 115.06675 0.00000 30.17887 35.69447 DYNA EXTERN> -165.44621 -466.42023 0.00000 -277.85222 0.00000 DYNA PRESS> 0.00000 -255.35395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78958 247.15249 -653.94207 299.33282 DYNA PROP> 20.72829 -404.80776 253.76171 1.98182 383.03092 DYNA INTERN> 74.83649 115.06675 0.00000 30.17887 35.69447 DYNA EXTERN> -165.44621 -466.42023 0.00000 -277.85222 0.00000 DYNA PRESS> 0.00000 -255.35395 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 -406.76952 245.56736 -652.33687 297.41303 DYNA PROP> 20.50108 -404.19511 251.93866 2.57441 -237.32163 DYNA INTERN> 70.60832 97.06650 0.00000 44.94734 33.62440 DYNA EXTERN> -149.02283 -478.19994 0.00000 -271.36066 0.00000 DYNA PRESS> 0.00000 158.21442 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 -406.58483 251.76536 -658.35019 304.91959 DYNA PROP> 20.97133 -404.12037 258.35318 2.46446 -260.85276 DYNA INTERN> 74.84950 104.02829 0.00000 38.85925 35.63446 DYNA EXTERN> -162.88018 -476.45770 0.00000 -272.38380 0.00000 DYNA PRESS> 0.00000 173.90184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.45132 244.21210 -650.66342 295.77165 AVER PROP> 20.87204 -404.20198 250.95889 2.24934 261.46878 AVER INTERN> 78.49898 107.31620 0.00000 35.78353 36.05183 AVER EXTERN> -161.91907 -475.25830 0.00000 -271.13660 0.00000 AVER PRESS> 0.00000 -174.31252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2032.00000 0.37313 8.71913 8.93205 10.55996 FLUC PROP> 0.60769 0.09559 8.51603 0.39760 249.20887 FLUC INTERN> 5.72632 7.03966 0.00000 5.49076 4.17361 FLUC EXTERN> 7.30298 7.15829 0.00000 2.97127 0.00000 FLUC PRESS> 0.00000 166.13925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.42866901E-05 -3.42866901E-05 E AT STEP 0 : -404.18482 -404.18482 CORR. COEFFICIENT : -0.10353922 -0.10353922 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.58483 251.76536 -658.35019 304.91959 DYNA PROP> 20.97133 -403.18032 258.35318 3.40451 -260.85276 DYNA INTERN> 74.84950 104.02829 0.00000 38.85925 35.63446 DYNA EXTERN> -162.88018 -476.45770 0.00000 -272.38380 0.00000 DYNA PRESS> 0.00000 173.90184 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 -406.60807 248.22833 -654.83640 300.63581 DYNA PROP> 21.11547 -404.23731 254.94463 2.37076 388.75588 DYNA INTERN> 82.75224 97.87451 0.00000 41.07930 35.69000 DYNA EXTERN> -160.59975 -477.13528 0.00000 -274.49743 0.00000 DYNA PRESS> 0.00000 -259.17059 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 -406.52771 235.19943 -641.72714 284.85617 DYNA PROP> 20.69345 -404.19689 241.85413 2.33082 349.59458 DYNA INTERN> 73.78488 119.39415 0.00000 40.55330 40.27836 DYNA EXTERN> -163.67914 -479.65431 0.00000 -272.40439 0.00000 DYNA PRESS> 0.00000 -233.06305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52771 235.19943 -641.72714 284.85617 DYNA PROP> 20.69345 -404.11338 241.85413 2.41433 349.59458 DYNA INTERN> 73.78488 119.39415 0.00000 40.55330 40.27836 DYNA EXTERN> -163.67914 -479.65431 0.00000 -272.40439 0.00000 DYNA PRESS> 0.00000 -233.06305 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 -406.58249 245.39504 -651.97753 297.20433 DYNA PROP> 21.00823 -404.26773 252.09878 2.31476 353.55494 DYNA INTERN> 77.17099 116.93203 0.00000 39.81170 36.85707 DYNA EXTERN> -175.47721 -473.85807 0.00000 -273.41404 0.00000 DYNA PRESS> 0.00000 -235.70329 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 -406.23378 243.75487 -649.98865 295.21788 DYNA PROP> 20.74900 -404.17394 250.60939 2.05984 566.68177 DYNA INTERN> 75.53595 115.07081 0.00000 37.29678 34.66829 DYNA EXTERN> -168.79726 -472.78048 0.00000 -270.98273 0.00000 DYNA PRESS> 0.00000 -377.78784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23378 243.75487 -649.98865 295.21788 DYNA PROP> 20.74900 -404.41772 250.60939 1.81606 566.68177 DYNA INTERN> 75.53595 115.07081 0.00000 37.29678 34.66829 DYNA EXTERN> -168.79726 -472.78048 0.00000 -270.98273 0.00000 DYNA PRESS> 0.00000 -377.78784 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 -405.66607 229.68504 -635.35111 278.17754 DYNA PROP> 21.80029 -404.13052 236.98544 1.53555 -190.68241 DYNA INTERN> 87.65675 109.17333 0.00000 30.02923 39.84809 DYNA EXTERN> -149.57588 -481.13850 0.00000 -271.34413 0.00000 DYNA PRESS> 0.00000 127.12161 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 -406.55984 249.13334 -655.69318 301.73189 DYNA PROP> 20.51631 -404.08730 255.40387 2.47254 297.66394 DYNA INTERN> 78.22978 94.00422 0.00000 40.85686 35.55246 DYNA EXTERN> -163.13014 -467.98369 0.00000 -273.22268 0.00000 DYNA PRESS> 0.00000 -198.44263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55984 249.13334 -655.69318 301.73189 DYNA PROP> 20.51631 -405.43167 255.40387 1.12817 297.66394 DYNA INTERN> 78.22978 94.00422 0.00000 40.85686 35.55246 DYNA EXTERN> -163.13014 -467.98369 0.00000 -273.22268 0.00000 DYNA PRESS> 0.00000 -198.44263 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 -405.91887 238.09440 -644.01328 288.36234 DYNA PROP> 20.99868 -404.15608 245.01772 1.76279 568.05012 DYNA INTERN> 78.37255 106.34249 0.00000 39.87123 40.35414 DYNA EXTERN> -164.95184 -467.40982 0.00000 -276.59202 0.00000 DYNA PRESS> 0.00000 -378.70008 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 -406.22453 224.58076 -630.80529 271.99562 DYNA PROP> 20.49738 -404.16522 231.02880 2.05931 550.82481 DYNA INTERN> 78.17303 120.10436 0.00000 37.88272 33.02936 DYNA EXTERN> -162.40432 -465.28005 0.00000 -272.31039 0.00000 DYNA PRESS> 0.00000 -367.21654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04444 OLD TEMPERATURE - 271.9956 NEW TEMPERATURE - 296.7079 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0192180 VELOCITY : -1.99553277E-14 -1.17566991E-14 -7.16451386E-03 ANGULAR MOMENTUM : -255.71370 48.246291 2.68613451E-10 KINETIC ENERGY : 9.02685077E-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> 1016800 2033.60000 -385.99123 244.81406 -630.80529 296.50069 DYNA PROP> 20.49738 -383.84018 251.26568 2.15106 553.06649 DYNA INTERN> 78.17303 120.10436 0.00000 37.88272 33.02936 DYNA EXTERN> -162.40432 -465.28005 0.00000 -272.31039 0.00000 DYNA PRESS> 0.00000 -368.71099 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 -385.75716 258.50989 -644.26704 313.08807 DYNA PROP> 20.62490 -383.38635 265.05535 2.37081 521.40701 DYNA INTERN> 75.01369 124.21218 0.00000 34.17552 34.56932 DYNA EXTERN> -183.43384 -456.50339 0.00000 -272.30052 0.00000 DYNA PRESS> 0.00000 -347.60467 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 -386.13433 264.11737 -650.25170 319.87944 DYNA PROP> 19.07896 -383.19152 270.09245 2.94282 233.51374 DYNA INTERN> 65.51923 110.07363 0.00000 35.77615 41.64712 DYNA EXTERN> -165.76921 -469.23093 0.00000 -268.26768 0.00000 DYNA PRESS> 0.00000 -155.67583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.23702 243.44279 -645.67981 294.83991 AVER PROP> 20.76568 -400.01721 250.10289 2.21981 252.20052 AVER INTERN> 78.22427 111.75565 0.00000 37.02001 37.03247 AVER EXTERN> -163.30348 -474.14850 0.00000 -272.26021 0.00000 AVER PRESS> 0.00000 -168.13368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2034.00000 8.31407 9.11641 8.68660 11.04112 FLUC PROP> 0.59803 8.30800 8.97377 0.36932 266.44469 FLUC INTERN> 6.18768 7.15316 0.00000 4.82881 4.40433 FLUC EXTERN> 7.76588 8.57041 0.00000 2.15245 0.00000 FLUC PRESS> 0.00000 177.62979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00395114E-02 2.00395114E-02 E AT STEP 0 : -410.04698 -410.04698 CORR. COEFFICIENT : 0.69630556 0.69630556 VELOCITIES HAVE BEEN SCALED - 0.97841 OLD TEMPERATURE - 319.8794 NEW TEMPERATURE - 306.2182 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -9.0112152 VELOCITY : 3.00128058E-15 -2.04649267E-16 1.87749532E-03 ANGULAR MOMENTUM : 17.943937 24.033522 6.28379813E-11 KINETIC ENERGY : 6.19898426E-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> 1017000 2034.00000 -397.42140 252.83030 -650.25170 306.20938 DYNA PROP> 19.07896 -395.43172 258.80363 1.98967 232.34283 DYNA INTERN> 65.51923 110.07363 0.00000 35.77615 41.64712 DYNA EXTERN> -165.76921 -469.23093 0.00000 -268.26768 0.00000 DYNA PRESS> 0.00000 -154.89522 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 -396.76729 250.48178 -647.24907 303.36502 DYNA PROP> 21.10248 -394.68455 257.21791 2.08274 306.08976 DYNA INTERN> 78.93346 112.89561 0.00000 30.17618 33.65000 DYNA EXTERN> -170.62686 -462.44294 0.00000 -269.83452 0.00000 DYNA PRESS> 0.00000 -204.05984 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 -396.50840 238.16342 -634.67181 288.44593 DYNA PROP> 21.42094 -394.60676 245.13146 1.90164 170.23400 DYNA INTERN> 82.40260 107.05974 0.00000 33.56125 47.58544 DYNA EXTERN> -164.57554 -470.68472 0.00000 -270.02057 0.00000 DYNA PRESS> 0.00000 -113.48933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.50840 238.16342 -634.67181 288.44593 DYNA PROP> 21.42094 -396.01870 245.13146 0.48969 170.23400 DYNA INTERN> 82.40260 107.05974 0.00000 33.56125 47.58544 DYNA EXTERN> -164.57554 -470.68472 0.00000 -270.02057 0.00000 DYNA PRESS> 0.00000 -113.48933 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 -397.31257 261.54937 -658.86194 316.76927 DYNA PROP> 20.01938 -394.57676 267.77614 2.73581 211.40024 DYNA INTERN> 75.12333 108.82683 0.00000 37.45466 31.34118 DYNA EXTERN> -162.58678 -479.92376 0.00000 -269.09740 0.00000 DYNA PRESS> 0.00000 -140.93349 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 -397.17964 245.89214 -643.07178 297.80639 DYNA PROP> 20.78909 -394.68868 252.52469 2.49096 278.97210 DYNA INTERN> 75.70272 126.91939 0.00000 33.86570 34.94675 DYNA EXTERN> -160.30450 -485.36505 0.00000 -268.83678 0.00000 DYNA PRESS> 0.00000 -185.98140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.17964 245.89214 -643.07178 297.80639 DYNA PROP> 20.78909 -393.60376 252.52469 3.57588 278.97210 DYNA INTERN> 75.70272 126.91939 0.00000 33.86570 34.94675 DYNA EXTERN> -160.30450 -485.36505 0.00000 -268.83678 0.00000 DYNA PRESS> 0.00000 -185.98140 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 -397.21116 243.94284 -641.15399 295.44553 DYNA PROP> 20.20806 -394.69132 250.64717 2.51984 208.02547 DYNA INTERN> 73.53022 122.41483 0.00000 34.59013 38.24286 DYNA EXTERN> -161.21650 -481.96059 0.00000 -266.75495 0.00000 DYNA PRESS> 0.00000 -138.68365 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 -396.85031 238.01419 -634.86450 288.26520 DYNA PROP> 21.11590 -394.71752 244.90356 2.13279 207.91061 DYNA INTERN> 94.09391 106.75620 0.00000 39.08547 31.47743 DYNA EXTERN> -153.75645 -481.54798 0.00000 -270.97309 0.00000 DYNA PRESS> 0.00000 -138.60708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.85031 238.01419 -634.86450 288.26520 DYNA PROP> 21.11590 -393.48734 244.90356 3.36297 207.91061 DYNA INTERN> 94.09391 106.75620 0.00000 39.08547 31.47743 DYNA EXTERN> -153.75645 -481.54798 0.00000 -270.97309 0.00000 DYNA PRESS> 0.00000 -138.60708 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 -397.36295 244.96924 -642.33220 296.68864 DYNA PROP> 21.07103 -394.85862 251.63765 2.50434 499.44181 DYNA INTERN> 91.22526 95.61459 0.00000 41.12849 32.78798 DYNA EXTERN> -151.08339 -478.07023 0.00000 -273.93490 0.00000 DYNA PRESS> 0.00000 -332.96120 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 -397.11811 238.53159 -635.64970 288.89183 DYNA PROP> 21.30095 -394.99283 245.55962 2.12528 429.65177 DYNA INTERN> 88.70720 107.33353 0.00000 45.02573 33.76109 DYNA EXTERN> -157.12418 -478.36165 0.00000 -274.99142 0.00000 DYNA PRESS> 0.00000 -286.43451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.11811 238.53159 -635.64970 288.89183 DYNA PROP> 21.30095 -396.06062 245.55962 1.05748 429.65177 DYNA INTERN> 88.70720 107.33353 0.00000 45.02573 33.76109 DYNA EXTERN> -157.12418 -478.36165 0.00000 -274.99142 0.00000 DYNA PRESS> 0.00000 -286.43451 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 -397.04848 240.46098 -637.50946 291.22857 DYNA PROP> 20.58964 -395.05166 247.52299 1.99682 434.82947 DYNA INTERN> 72.37771 116.28060 0.00000 36.76597 42.09255 DYNA EXTERN> -154.84595 -475.05099 0.00000 -275.12934 0.00000 DYNA PRESS> 0.00000 -289.88632 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 -396.64659 247.22362 -643.87021 299.41898 DYNA PROP> 21.55059 -394.91081 254.58999 1.73578 535.61467 DYNA INTERN> 81.85866 99.24199 0.00000 32.14912 41.81799 DYNA EXTERN> -160.76005 -464.82864 0.00000 -273.34928 0.00000 DYNA PRESS> 0.00000 -357.07645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.02447 246.74261 -643.76708 298.83642 AVER PROP> 20.82623 -394.77341 253.49747 2.25106 250.08227 AVER INTERN> 80.07755 112.50316 0.00000 37.32183 36.30064 AVER EXTERN> -160.65665 -478.30689 0.00000 -271.00673 0.00000 AVER PRESS> 0.00000 -166.72152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2036.00000 0.36109 7.98404 8.20539 9.66968 FLUC PROP> 0.54977 0.14910 7.78653 0.35197 230.90328 FLUC INTERN> 6.08866 7.26861 0.00000 5.31172 4.29693 FLUC EXTERN> 6.98482 6.47943 0.00000 2.70961 0.00000 FLUC PRESS> 0.00000 153.93552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.84464722E-04 -3.84464722E-04 E AT STEP 0 : -394.58099 -394.58099 CORR. COEFFICIENT : -0.74434706 -0.74434706 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.64659 247.22362 -643.87021 299.41898 DYNA PROP> 21.55059 -393.54597 254.58999 3.10062 535.61467 DYNA INTERN> 81.85866 99.24199 0.00000 32.14912 41.81799 DYNA EXTERN> -160.76005 -464.82864 0.00000 -273.34928 0.00000 DYNA PRESS> 0.00000 -357.07645 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 -397.39602 258.01028 -655.40630 312.48298 DYNA PROP> 20.82343 -394.87927 264.54066 2.51675 96.00077 DYNA INTERN> 82.78296 91.27081 0.00000 45.80310 29.45856 DYNA EXTERN> -154.89070 -482.34670 0.00000 -267.48434 0.00000 DYNA PRESS> 0.00000 -64.00052 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 -397.12590 246.95733 -644.08324 299.09647 DYNA PROP> 20.81480 -394.90641 253.88730 2.21949 120.14220 DYNA INTERN> 78.81643 113.79325 0.00000 34.03653 37.42696 DYNA EXTERN> -160.29065 -477.79114 0.00000 -270.07461 0.00000 DYNA PRESS> 0.00000 -80.09480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.12590 246.95733 -644.08324 299.09647 DYNA PROP> 20.81480 -395.67411 253.88730 1.45180 120.14220 DYNA INTERN> 78.81643 113.79325 0.00000 34.03653 37.42696 DYNA EXTERN> -160.29065 -477.79114 0.00000 -270.07461 0.00000 DYNA PRESS> 0.00000 -80.09480 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 -397.34086 240.15535 -637.49621 290.85841 DYNA PROP> 20.33040 -394.75854 246.68285 2.58231 678.91462 DYNA INTERN> 81.80190 108.30258 0.00000 44.59681 37.04058 DYNA EXTERN> -161.43615 -478.25424 0.00000 -269.54767 0.00000 DYNA PRESS> 0.00000 -452.60975 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 -397.13216 249.59869 -646.73085 302.29548 DYNA PROP> 20.74804 -394.77728 256.18909 2.35488 -44.82408 DYNA INTERN> 74.68086 111.90530 0.00000 46.13684 36.09233 DYNA EXTERN> -166.12877 -477.76863 0.00000 -271.64878 0.00000 DYNA PRESS> 0.00000 29.88272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.13216 249.59869 -646.73085 302.29548 DYNA PROP> 20.74804 -395.37199 256.18909 1.76017 -44.82408 DYNA INTERN> 74.68086 111.90530 0.00000 46.13684 36.09233 DYNA EXTERN> -166.12877 -477.76863 0.00000 -271.64878 0.00000 DYNA PRESS> 0.00000 29.88272 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 -396.91535 241.57629 -638.49163 292.57934 DYNA PROP> 20.83967 -394.87226 248.59713 2.04309 219.90452 DYNA INTERN> 72.43885 121.12390 0.00000 49.34601 36.64214 DYNA EXTERN> -169.02305 -477.60867 0.00000 -271.41081 0.00000 DYNA PRESS> 0.00000 -146.60301 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 -397.14264 259.58791 -656.73054 314.39369 DYNA PROP> 20.87974 -394.94035 266.50313 2.20229 -33.08438 DYNA INTERN> 77.34679 108.46100 0.00000 39.64923 27.03880 DYNA EXTERN> -157.80258 -484.03430 0.00000 -267.38947 0.00000 DYNA PRESS> 0.00000 22.05625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.14264 259.58791 -656.73054 314.39369 DYNA PROP> 20.87974 -396.51405 266.50313 0.62858 -33.08438 DYNA INTERN> 77.34679 108.46100 0.00000 39.64923 27.03880 DYNA EXTERN> -157.80258 -484.03430 0.00000 -267.38947 0.00000 DYNA PRESS> 0.00000 22.05625 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 -396.96282 241.62329 -638.58612 292.63628 DYNA PROP> 20.98702 -394.82279 248.64569 2.14004 663.03897 DYNA INTERN> 87.97725 110.86730 0.00000 36.66843 38.36261 DYNA EXTERN> -164.18956 -478.10965 0.00000 -270.16249 0.00000 DYNA PRESS> 0.00000 -442.02598 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 -397.09471 249.00137 -646.09608 301.57205 DYNA PROP> 20.54606 -394.79655 255.76823 2.29816 49.70120 DYNA INTERN> 80.63742 99.76220 0.00000 44.57144 34.40519 DYNA EXTERN> -158.96679 -477.11713 0.00000 -269.38840 0.00000 DYNA PRESS> 0.00000 -33.13413 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> 1018800 2037.60000 -397.09471 249.00137 -646.09608 301.57205 DYNA PROP> 20.54606 -397.06815 255.76823 0.02656 49.70120 DYNA INTERN> 80.63742 99.76220 0.00000 44.57144 34.40519 DYNA EXTERN> -158.96679 -477.11713 0.00000 -269.38840 0.00000 DYNA PRESS> 0.00000 -33.13413 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 -397.05849 246.33892 -643.39740 298.34749 DYNA PROP> 21.14213 -394.91355 253.39136 2.14494 69.35305 DYNA INTERN> 73.19444 118.76940 0.00000 38.97081 39.53648 DYNA EXTERN> -163.75435 -479.82347 0.00000 -270.29072 0.00000 DYNA PRESS> 0.00000 -46.23537 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 -397.47722 248.89440 -646.37162 301.44250 DYNA PROP> 20.86168 -394.75990 255.47627 2.71732 -143.67273 DYNA INTERN> 74.07095 98.96310 0.00000 43.49019 38.74027 DYNA EXTERN> -155.23789 -477.07199 0.00000 -269.32625 0.00000 DYNA PRESS> 0.00000 95.78182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.14120 247.41568 -644.55688 299.65158 AVER PROP> 20.88439 -394.86158 254.25366 2.27962 250.96139 AVER INTERN> 79.53482 109.96779 0.00000 39.46089 36.53761 AVER EXTERN> -161.00064 -478.65463 0.00000 -270.40271 0.00000 AVER PRESS> 0.00000 -167.30759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2038.00000 0.33297 8.13562 8.35408 9.85326 FLUC PROP> 0.54242 0.08384 7.94079 0.35170 333.42613 FLUC INTERN> 6.49052 7.07165 0.00000 4.85038 4.30617 FLUC EXTERN> 6.88048 6.03709 0.00000 1.85820 0.00000 FLUC PRESS> 0.00000 222.28409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.15240962E-05 5.15240962E-05 E AT STEP 0 : -394.88737 -394.88737 CORR. COEFFICIENT : 0.17740399 0.17740399 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.47722 248.89440 -646.37162 301.44250 DYNA PROP> 20.86168 -395.37392 255.47627 2.10330 -143.67273 DYNA INTERN> 74.07095 98.96310 0.00000 43.49019 38.74027 DYNA EXTERN> -155.23789 -477.07199 0.00000 -269.32625 0.00000 DYNA PRESS> 0.00000 95.78182 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 -398.24507 263.69193 -661.93700 319.36418 DYNA PROP> 19.40365 -394.56201 269.53450 3.68306 153.54636 DYNA INTERN> 70.51339 109.45979 0.00000 39.17625 29.41218 DYNA EXTERN> -155.02633 -491.57253 0.00000 -263.89975 0.00000 DYNA PRESS> 0.00000 -102.36424 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 -397.14350 246.40237 -643.54587 298.42434 DYNA PROP> 21.55269 -394.68792 253.44108 2.45558 737.04647 DYNA INTERN> 79.67730 116.05009 0.00000 38.57086 40.91746 DYNA EXTERN> -175.28850 -474.52308 0.00000 -268.94999 0.00000 DYNA PRESS> 0.00000 -491.36431 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.14350 246.40237 -643.54587 298.42434 DYNA PROP> 21.55269 -395.19241 253.44108 1.95108 737.04647 DYNA INTERN> 79.67730 116.05009 0.00000 38.57086 40.91746 DYNA EXTERN> -175.28850 -474.52308 0.00000 -268.94999 0.00000 DYNA PRESS> 0.00000 -491.36431 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 -397.36155 263.33264 -660.69419 318.92903 DYNA PROP> 21.31945 -394.68559 270.19380 2.67596 -200.56049 DYNA INTERN> 72.84891 100.43917 0.00000 41.30747 32.06605 DYNA EXTERN> -163.92940 -478.39712 0.00000 -265.02927 0.00000 DYNA PRESS> 0.00000 133.70699 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 -396.74000 236.88935 -633.62935 286.90287 DYNA PROP> 22.10109 -394.88377 244.37107 1.85623 454.01792 DYNA INTERN> 95.82921 114.32104 0.00000 39.83561 37.05702 DYNA EXTERN> -174.58017 -478.02372 0.00000 -268.06834 0.00000 DYNA PRESS> 0.00000 -302.67861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.74000 236.88935 -633.62935 286.90287 DYNA PROP> 22.10109 -390.92430 244.37107 5.81570 454.01792 DYNA INTERN> 95.82921 114.32104 0.00000 39.83561 37.05702 DYNA EXTERN> -174.58017 -478.02372 0.00000 -268.06834 0.00000 DYNA PRESS> 0.00000 -302.67861 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 -397.35054 253.83979 -651.19033 307.43199 DYNA PROP> 20.69188 -394.91923 260.66654 2.43131 221.99179 DYNA INTERN> 77.95523 115.08277 0.00000 41.89976 37.02665 DYNA EXTERN> -160.49327 -495.97149 0.00000 -266.68999 0.00000 DYNA PRESS> 0.00000 -147.99452 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 -397.02436 249.80359 -646.82795 302.54364 DYNA PROP> 21.11248 -394.82796 256.91998 2.19640 415.95309 DYNA INTERN> 82.02358 110.21686 0.00000 38.99514 42.54149 DYNA EXTERN> -175.38174 -477.24081 0.00000 -267.98248 0.00000 DYNA PRESS> 0.00000 -277.30206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98925 OLD TEMPERATURE - 302.5436 NEW TEMPERATURE - 296.0755 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.3783465 VELOCITY : 1.26753284E-14 -9.23465121E-15 7.27257596E-03 ANGULAR MOMENTUM : 178.15779 166.95860 -6.47722958E-11 KINETIC ENERGY : 9.30120767E-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> 1019600 2039.20000 -402.53149 244.29645 -646.82795 295.87381 DYNA PROP> 21.11248 -400.15969 251.41098 2.37180 415.15777 DYNA INTERN> 82.02358 110.21686 0.00000 38.99514 42.54149 DYNA EXTERN> -175.38174 -477.24081 0.00000 -267.98248 0.00000 DYNA PRESS> 0.00000 -276.77184 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 -402.26940 229.85584 -632.12523 278.38440 DYNA PROP> 22.06555 -400.37294 237.32264 1.89646 6.94401 DYNA INTERN> 84.29365 110.21688 0.00000 35.58140 39.90001 DYNA EXTERN> -153.19611 -480.54049 0.00000 -268.38058 0.00000 DYNA PRESS> 0.00000 -4.62934 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 -402.80452 247.10043 -649.90496 299.26978 DYNA PROP> 20.99351 -400.15628 253.78706 2.64825 495.60484 DYNA INTERN> 84.93163 100.14864 0.00000 36.67281 41.64301 DYNA EXTERN> -164.65203 -481.17359 0.00000 -267.47542 0.00000 DYNA PRESS> 0.00000 -330.40323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.80452 247.10043 -649.90496 299.26978 DYNA PROP> 20.99351 -398.23691 253.78706 4.56761 495.60484 DYNA INTERN> 84.93163 100.14864 0.00000 36.67281 41.64301 DYNA EXTERN> -164.65203 -481.17359 0.00000 -267.47542 0.00000 DYNA PRESS> 0.00000 -330.40323 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 -403.24431 258.88103 -662.12534 313.53757 DYNA PROP> 20.39319 -400.44276 265.29221 2.80155 269.65369 DYNA INTERN> 68.54641 103.36587 0.00000 37.16846 44.94044 DYNA EXTERN> -169.88947 -476.80092 0.00000 -269.45614 0.00000 DYNA PRESS> 0.00000 -179.76913 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 -403.18028 246.97489 -650.15517 299.11773 DYNA PROP> 20.83497 -400.48544 253.55566 2.69484 401.71051 DYNA INTERN> 78.96288 107.22680 0.00000 32.62427 41.27693 DYNA EXTERN> -167.79206 -468.00494 0.00000 -274.44906 0.00000 DYNA PRESS> 0.00000 -267.80701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.36932 246.15282 -645.52213 298.12210 AVER PROP> 21.24435 -397.03021 253.17143 2.33910 242.88392 AVER INTERN> 81.03658 108.48096 0.00000 38.58585 37.51761 AVER EXTERN> -166.69554 -476.53387 0.00000 -267.91373 0.00000 AVER PRESS> 0.00000 -161.92261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2040.00000 2.75533 8.41058 8.50618 10.18627 FLUC PROP> 0.54850 2.75763 8.22546 0.35567 242.98552 FLUC INTERN> 5.92636 6.53298 0.00000 4.30874 4.42457 FLUC EXTERN> 7.73558 7.92814 0.00000 2.33362 0.00000 FLUC PRESS> 0.00000 161.99035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.19679288E-03 -8.19679288E-03 E AT STEP 0 : -392.92772 -392.92772 CORR. COEFFICIENT : -0.85805870 -0.85805870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.18028 246.97489 -650.15517 299.11773 DYNA PROP> 20.83497 -402.56014 253.55566 0.62014 401.71051 DYNA INTERN> 78.96288 107.22680 0.00000 32.62427 41.27693 DYNA EXTERN> -167.79206 -468.00494 0.00000 -274.44906 0.00000 DYNA PRESS> 0.00000 -267.80701 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 -402.73169 247.81526 -650.54695 300.13553 DYNA PROP> 21.46923 -400.30372 254.71272 2.42796 219.38407 DYNA INTERN> 80.94882 101.52608 0.00000 34.61310 33.05597 DYNA EXTERN> -160.09868 -464.65463 0.00000 -275.93761 0.00000 DYNA PRESS> 0.00000 -146.25605 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 -402.48349 241.72488 -644.20837 292.75931 DYNA PROP> 21.95426 -400.42447 249.02695 2.05902 638.04112 DYNA INTERN> 86.46593 108.62772 0.00000 34.61466 31.66689 DYNA EXTERN> -163.11146 -471.79813 0.00000 -270.67398 0.00000 DYNA PRESS> 0.00000 -425.36075 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> 1020200 2040.40000 -402.48349 241.72488 -644.20837 292.75931 DYNA PROP> 21.95426 -399.59893 249.02695 2.88456 638.04112 DYNA INTERN> 86.46593 108.62772 0.00000 34.61466 31.66689 DYNA EXTERN> -163.11146 -471.79813 0.00000 -270.67398 0.00000 DYNA PRESS> 0.00000 -425.36075 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 -402.74720 249.53634 -652.28354 302.21997 DYNA PROP> 21.12248 -400.40902 256.68524 2.33818 -150.49759 DYNA INTERN> 75.21874 121.14672 0.00000 31.67875 33.08298 DYNA EXTERN> -165.52267 -474.08455 0.00000 -273.80351 0.00000 DYNA PRESS> 0.00000 100.33172 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 -402.66638 242.43842 -645.10480 293.62350 DYNA PROP> 21.79366 -400.48966 249.78746 2.17672 216.88242 DYNA INTERN> 78.50416 118.61823 0.00000 33.23514 39.43822 DYNA EXTERN> -162.99203 -479.28150 0.00000 -272.62703 0.00000 DYNA PRESS> 0.00000 -144.58828 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.66638 242.43842 -645.10480 293.62350 DYNA PROP> 21.79366 -399.26294 249.78746 3.40344 216.88242 DYNA INTERN> 78.50416 118.61823 0.00000 33.23514 39.43822 DYNA EXTERN> -162.99203 -479.28150 0.00000 -272.62703 0.00000 DYNA PRESS> 0.00000 -144.58828 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 -402.79244 247.51114 -650.30358 299.76720 DYNA PROP> 21.57413 -400.44201 254.62008 2.35043 271.22713 DYNA INTERN> 74.65361 103.36272 0.00000 34.88419 39.47666 DYNA EXTERN> -152.29858 -478.44069 0.00000 -271.94148 0.00000 DYNA PRESS> 0.00000 -180.81809 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 -402.83002 256.77157 -659.60159 310.98274 DYNA PROP> 21.12965 -400.38374 263.81470 2.44629 547.92029 DYNA INTERN> 83.92654 112.21711 0.00000 34.19063 31.61394 DYNA EXTERN> -180.81250 -468.59441 0.00000 -272.14290 0.00000 DYNA PRESS> 0.00000 -365.28020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.83002 256.77157 -659.60159 310.98274 DYNA PROP> 21.12965 -398.98076 263.81470 3.84926 547.92029 DYNA INTERN> 83.92654 112.21711 0.00000 34.19063 31.61394 DYNA EXTERN> -180.81250 -468.59441 0.00000 -272.14290 0.00000 DYNA PRESS> 0.00000 -365.28020 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 -403.45389 260.38853 -663.84242 315.36334 DYNA PROP> 19.96537 -400.24540 266.67965 3.20850 194.23704 DYNA INTERN> 75.66246 104.15099 0.00000 31.64781 30.56653 DYNA EXTERN> -164.37299 -472.54950 0.00000 -268.94771 0.00000 DYNA PRESS> 0.00000 -129.49136 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 -401.86732 237.46300 -639.33032 287.59764 DYNA PROP> 22.73139 -400.37624 245.41165 1.49108 575.19161 DYNA INTERN> 92.26193 111.30505 0.00000 38.17352 33.29023 DYNA EXTERN> -163.67278 -477.22184 0.00000 -273.46644 0.00000 DYNA PRESS> 0.00000 -383.46107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.86732 237.46300 -639.33032 287.59764 DYNA PROP> 22.73139 -399.86415 245.41165 2.00317 575.19161 DYNA INTERN> 92.26193 111.30505 0.00000 38.17352 33.29023 DYNA EXTERN> -163.67278 -477.22184 0.00000 -273.46644 0.00000 DYNA PRESS> 0.00000 -383.46107 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 -403.10469 247.24742 -650.35211 299.44780 DYNA PROP> 20.90039 -400.41635 254.12017 2.68834 78.06688 DYNA INTERN> 79.64427 102.23069 0.00000 34.16835 34.97735 DYNA EXTERN> -158.20067 -472.54350 0.00000 -270.62861 0.00000 DYNA PRESS> 0.00000 -52.04458 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 -402.52632 234.99284 -637.51916 284.60596 DYNA PROP> 21.88310 -400.27895 242.21997 2.24737 -82.34894 DYNA INTERN> 86.64983 108.96528 0.00000 32.13827 37.77568 DYNA EXTERN> -157.42395 -480.15826 0.00000 -265.46600 0.00000 DYNA PRESS> 0.00000 54.89929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.76085 243.99228 -646.75313 295.50541 AVER PROP> 21.39400 -400.39894 251.07705 2.36191 263.00425 AVER INTERN> 81.89943 110.79401 0.00000 34.82897 35.66546 AVER EXTERN> -163.75260 -474.30821 0.00000 -271.88019 0.00000 AVER PRESS> 0.00000 -175.33617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2042.00000 0.38408 7.99897 8.23066 9.68776 FLUC PROP> 0.62991 0.07589 7.77435 0.41388 268.77626 FLUC INTERN> 5.78827 6.70236 0.00000 3.56359 4.04755 FLUC EXTERN> 6.32320 6.06633 0.00000 2.37383 0.00000 FLUC PRESS> 0.00000 179.18418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.07308375E-05 3.07308375E-05 E AT STEP 0 : -400.41432 -400.41432 CORR. COEFFICIENT : 0.11690335 0.11690335 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52632 234.99284 -637.51916 284.60596 DYNA PROP> 21.88310 -399.43978 242.21997 3.08654 -82.34894 DYNA INTERN> 86.64983 108.96528 0.00000 32.13827 37.77568 DYNA EXTERN> -157.42395 -480.15826 0.00000 -265.46600 0.00000 DYNA PRESS> 0.00000 54.89929 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 -403.04469 244.34172 -647.38641 295.92863 DYNA PROP> 20.54256 -400.24312 250.96549 2.80157 122.98857 DYNA INTERN> 74.73772 114.55393 0.00000 39.61700 37.95557 DYNA EXTERN> -165.43670 -480.04767 0.00000 -268.76625 0.00000 DYNA PRESS> 0.00000 -81.99238 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 -401.96442 234.46715 -636.43157 283.96928 DYNA PROP> 22.12431 -400.35066 242.14145 1.61376 566.39048 DYNA INTERN> 88.57179 120.13887 0.00000 41.06253 36.65012 DYNA EXTERN> -172.18901 -479.31429 0.00000 -271.35158 0.00000 DYNA PRESS> 0.00000 -377.59365 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.96442 234.46715 -636.43157 283.96928 DYNA PROP> 22.12431 -397.39490 242.14145 4.56953 566.39048 DYNA INTERN> 88.57179 120.13887 0.00000 41.06253 36.65012 DYNA EXTERN> -172.18901 -479.31429 0.00000 -271.35158 0.00000 DYNA PRESS> 0.00000 -377.59365 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 -403.29189 253.45001 -656.74190 306.95992 DYNA PROP> 20.10203 -400.12185 259.72871 3.17004 602.18707 DYNA INTERN> 82.65146 102.26189 0.00000 30.96515 29.80514 DYNA EXTERN> -170.44608 -465.38973 0.00000 -266.58972 0.00000 DYNA PRESS> 0.00000 -401.45804 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 -402.69485 241.73314 -644.42799 292.76932 DYNA PROP> 21.52359 -400.17415 248.61115 2.52070 445.57450 DYNA INTERN> 87.07157 97.97335 0.00000 36.10499 44.50865 DYNA EXTERN> -159.73743 -482.43261 0.00000 -267.91652 0.00000 DYNA PRESS> 0.00000 -297.04966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.69485 241.73314 -644.42799 292.76932 DYNA PROP> 21.52359 -398.52028 248.61115 4.17456 445.57450 DYNA INTERN> 87.07157 97.97335 0.00000 36.10499 44.50865 DYNA EXTERN> -159.73743 -482.43261 0.00000 -267.91652 0.00000 DYNA PRESS> 0.00000 -297.04966 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 -403.14510 244.69465 -647.83975 296.35607 DYNA PROP> 20.81019 -400.17469 251.40690 2.97042 -17.11307 DYNA INTERN> 78.08872 104.62702 0.00000 40.00312 34.91829 DYNA EXTERN> -168.25430 -467.70290 0.00000 -269.51970 0.00000 DYNA PRESS> 0.00000 11.40872 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 -402.84735 253.13166 -655.97901 306.57436 DYNA PROP> 22.06564 -400.28374 260.20045 2.56361 24.74767 DYNA INTERN> 89.34193 99.84117 0.00000 36.93503 30.20451 DYNA EXTERN> -163.06578 -480.25406 0.00000 -268.98181 0.00000 DYNA PRESS> 0.00000 -16.49845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.84735 253.13166 -655.97901 306.57436 DYNA PROP> 22.06564 -401.38115 260.20045 1.46620 24.74767 DYNA INTERN> 89.34193 99.84117 0.00000 36.93503 30.20451 DYNA EXTERN> -163.06578 -480.25406 0.00000 -268.98181 0.00000 DYNA PRESS> 0.00000 -16.49845 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 -403.08206 241.30664 -644.38871 292.25277 DYNA PROP> 20.86774 -400.29344 247.87757 2.78862 628.70258 DYNA INTERN> 81.27177 106.00627 0.00000 48.13463 35.17431 DYNA EXTERN> -171.75176 -471.11090 0.00000 -272.11304 0.00000 DYNA PRESS> 0.00000 -419.13505 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 -402.34486 241.94083 -644.28570 293.02085 DYNA PROP> 21.40511 -400.17056 248.95158 2.17430 133.21728 DYNA INTERN> 83.87366 100.05584 0.00000 47.02884 36.65189 DYNA EXTERN> -159.26491 -482.80661 0.00000 -269.82441 0.00000 DYNA PRESS> 0.00000 -88.81152 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.34486 241.94083 -644.28570 293.02085 DYNA PROP> 21.40511 -401.60227 248.95158 0.74260 133.21728 DYNA INTERN> 83.87366 100.05584 0.00000 47.02884 36.65189 DYNA EXTERN> -159.26491 -482.80661 0.00000 -269.82441 0.00000 DYNA PRESS> 0.00000 -88.81152 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 -402.20799 234.92783 -637.13582 284.52722 DYNA PROP> 21.68217 -400.21566 242.07530 1.99233 146.91400 DYNA INTERN> 76.70305 108.07976 0.00000 36.21663 48.32491 DYNA EXTERN> -155.40551 -483.73705 0.00000 -267.31761 0.00000 DYNA PRESS> 0.00000 -97.94267 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 -402.67698 255.76162 -658.43860 309.75957 DYNA PROP> 20.81456 -400.26559 262.56539 2.41139 305.18496 DYNA INTERN> 79.13872 106.37576 0.00000 29.55982 38.27125 DYNA EXTERN> -162.25229 -479.97987 0.00000 -269.55200 0.00000 DYNA PRESS> 0.00000 -203.45664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.59191 244.09086 -646.68278 295.62481 AVER PROP> 21.36208 -400.24482 251.13212 2.34710 262.69232 AVER INTERN> 82.65811 107.27337 0.00000 38.43540 35.79772 AVER EXTERN> -164.66657 -476.98035 0.00000 -269.20046 0.00000 AVER PRESS> 0.00000 -175.12822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2044.00000 0.33582 7.81630 7.99444 9.46652 FLUC PROP> 0.56476 0.07600 7.61980 0.35557 228.87118 FLUC INTERN> 6.12641 6.75944 0.00000 4.91459 3.99022 FLUC EXTERN> 7.07075 7.53557 0.00000 1.61147 0.00000 FLUC PRESS> 0.00000 152.58079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.40101736E-05 8.40101736E-05 E AT STEP 0 : -400.28686 -400.28686 CORR. COEFFICIENT : 0.31911314 0.31911314 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.67698 255.76162 -658.43860 309.75957 DYNA PROP> 20.81456 -400.27322 262.56539 2.40376 305.18496 DYNA INTERN> 79.13872 106.37576 0.00000 29.55982 38.27125 DYNA EXTERN> -162.25229 -479.97987 0.00000 -269.55200 0.00000 DYNA PRESS> 0.00000 -203.45664 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 -403.10650 244.95603 -648.06253 296.67264 DYNA PROP> 20.21376 -400.22495 251.14297 2.88154 311.86130 DYNA INTERN> 81.71347 112.78871 0.00000 40.02630 35.21291 DYNA EXTERN> -157.08094 -491.97408 0.00000 -268.74890 0.00000 DYNA PRESS> 0.00000 -207.90754 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 -402.56351 242.81647 -645.37998 294.08136 DYNA PROP> 21.02193 -400.22660 249.61928 2.33691 246.02875 DYNA INTERN> 80.73776 104.49792 0.00000 36.41879 38.63400 DYNA EXTERN> -151.99821 -485.70600 0.00000 -267.96423 0.00000 DYNA PRESS> 0.00000 -164.01917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.56351 242.81647 -645.37998 294.08136 DYNA PROP> 21.02193 -399.54907 249.61928 3.01444 246.02875 DYNA INTERN> 80.73776 104.49792 0.00000 36.41879 38.63400 DYNA EXTERN> -151.99821 -485.70600 0.00000 -267.96423 0.00000 DYNA PRESS> 0.00000 -164.01917 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 -402.59705 247.28143 -649.87848 299.48900 DYNA PROP> 20.97167 -400.38712 254.10245 2.20993 -255.26299 DYNA INTERN> 82.50659 107.01896 0.00000 33.93250 35.03913 DYNA EXTERN> -153.36670 -482.97424 0.00000 -272.03473 0.00000 DYNA PRESS> 0.00000 170.17533 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 -402.51519 244.16747 -646.68266 295.71760 DYNA PROP> 21.83919 -400.42326 251.17192 2.09193 536.19169 DYNA INTERN> 88.24694 116.02359 0.00000 39.75973 33.32848 DYNA EXTERN> -172.98125 -477.66383 0.00000 -273.39632 0.00000 DYNA PRESS> 0.00000 -357.46112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.51519 244.16747 -646.68266 295.71760 DYNA PROP> 21.83919 -399.40853 251.17192 3.10666 536.19169 DYNA INTERN> 88.24694 116.02359 0.00000 39.75973 33.32848 DYNA EXTERN> -172.98125 -477.66383 0.00000 -273.39632 0.00000 DYNA PRESS> 0.00000 -357.46112 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 -402.95202 250.34562 -653.29764 303.20011 DYNA PROP> 20.69410 -400.35056 256.95143 2.60146 127.71832 DYNA INTERN> 81.12718 94.28332 0.00000 40.99304 33.23881 DYNA EXTERN> -166.54791 -461.23592 0.00000 -275.15615 0.00000 DYNA PRESS> 0.00000 -85.14555 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 -402.56024 237.38449 -639.94473 287.50255 DYNA PROP> 21.02700 -400.08511 244.20612 2.47513 224.26531 DYNA INTERN> 83.79465 110.44395 0.00000 35.09125 34.23645 DYNA EXTERN> -162.02265 -467.18434 0.00000 -274.30404 0.00000 DYNA PRESS> 0.00000 -149.51021 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> 1022600 2045.20000 -402.56024 237.38449 -639.94473 287.50255 DYNA PROP> 21.02700 -399.82030 244.20612 2.73993 224.26531 DYNA INTERN> 83.79465 110.44395 0.00000 35.09125 34.23645 DYNA EXTERN> -162.02265 -467.18434 0.00000 -274.30404 0.00000 DYNA PRESS> 0.00000 -149.51021 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 -402.79112 238.33964 -641.13076 288.65936 DYNA PROP> 21.24306 -400.39091 245.20371 2.40021 220.07549 DYNA INTERN> 81.22157 104.53618 0.00000 37.57984 41.64479 DYNA EXTERN> -166.67697 -462.62977 0.00000 -276.80639 0.00000 DYNA PRESS> 0.00000 -146.71700 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 -402.74999 251.67196 -654.42194 304.80647 DYNA PROP> 21.54850 -400.27270 258.59522 2.47729 155.43020 DYNA INTERN> 81.95388 105.39061 0.00000 29.89376 28.44421 DYNA EXTERN> -161.52528 -466.85780 0.00000 -271.72133 0.00000 DYNA PRESS> 0.00000 -103.62013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.74999 251.67196 -654.42194 304.80647 DYNA PROP> 21.54850 -399.86773 258.59522 2.88225 155.43020 DYNA INTERN> 81.95388 105.39061 0.00000 29.89376 28.44421 DYNA EXTERN> -161.52528 -466.85780 0.00000 -271.72133 0.00000 DYNA PRESS> 0.00000 -103.62013 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 -402.59270 244.29404 -646.88674 295.87089 DYNA PROP> 21.78607 -400.13360 251.31894 2.45910 660.98226 DYNA INTERN> 88.71487 93.22824 0.00000 35.43734 41.82911 DYNA EXTERN> -163.07100 -472.51438 0.00000 -270.51092 0.00000 DYNA PRESS> 0.00000 -440.65484 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 -403.22018 245.38624 -648.60643 297.19368 DYNA PROP> 20.58898 -400.32641 251.87945 2.89378 334.95197 DYNA INTERN> 77.75134 105.38190 0.00000 38.46593 34.00457 DYNA EXTERN> -163.65514 -465.36058 0.00000 -275.19444 0.00000 DYNA PRESS> 0.00000 -223.30131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.59525 244.88464 -647.47989 296.58617 AVER PROP> 21.16455 -400.29363 251.79021 2.30162 252.95712 AVER INTERN> 82.50421 107.73494 0.00000 35.36974 37.04288 AVER EXTERN> -163.08497 -474.80786 0.00000 -272.23884 0.00000 AVER PRESS> 0.00000 -168.63808 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2046.00000 0.36144 8.33101 8.54094 10.08990 FLUC PROP> 0.59295 0.11166 8.10861 0.38030 233.70522 FLUC INTERN> 6.09596 6.89759 0.00000 4.63558 4.73600 FLUC EXTERN> 6.92777 10.11480 0.00000 2.97154 0.00000 FLUC PRESS> 0.00000 155.80348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.70946277E-05 7.70946277E-05 E AT STEP 0 : -400.33222 -400.33222 CORR. COEFFICIENT : 0.19930516 0.19930516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.22018 245.38624 -648.60643 297.19368 DYNA PROP> 20.58898 -402.47935 251.87945 0.74084 334.95197 DYNA INTERN> 77.75134 105.38190 0.00000 38.46593 34.00457 DYNA EXTERN> -163.65514 -465.36058 0.00000 -275.19444 0.00000 DYNA PRESS> 0.00000 -223.30131 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 -402.78192 262.22928 -665.01121 317.59273 DYNA PROP> 20.99851 -400.36358 269.02468 2.41835 407.19340 DYNA INTERN> 80.64169 100.61403 0.00000 27.82964 38.33630 DYNA EXTERN> -164.88710 -475.32099 0.00000 -272.22479 0.00000 DYNA PRESS> 0.00000 -271.46227 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 -402.54859 232.33913 -634.88771 281.39198 DYNA PROP> 20.90244 -400.46862 239.60843 2.07996 -260.94859 DYNA INTERN> 69.21250 113.33975 0.00000 33.73594 44.73511 DYNA EXTERN> -140.48576 -482.15648 0.00000 -273.26877 0.00000 DYNA PRESS> 0.00000 173.96573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54859 232.33913 -634.88771 281.39198 DYNA PROP> 20.90244 -400.47291 239.60843 2.07567 -260.94859 DYNA INTERN> 69.21250 113.33975 0.00000 33.73594 44.73511 DYNA EXTERN> -140.48576 -482.15648 0.00000 -273.26877 0.00000 DYNA PRESS> 0.00000 173.96573 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 -402.62166 230.54805 -633.16971 279.22276 DYNA PROP> 22.07419 -400.45023 237.80779 2.17143 140.07774 DYNA INTERN> 88.23159 107.63327 0.00000 41.88696 34.01705 DYNA EXTERN> -164.04176 -469.93668 0.00000 -270.96015 0.00000 DYNA PRESS> 0.00000 -93.38516 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 -402.77831 239.13126 -641.90958 289.61811 DYNA PROP> 21.52371 -400.29826 246.26740 2.48005 73.14827 DYNA INTERN> 80.09970 105.94210 0.00000 36.48171 39.63814 DYNA EXTERN> -141.53152 -495.05754 0.00000 -267.48217 0.00000 DYNA PRESS> 0.00000 -48.76551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.77831 239.13126 -641.90958 289.61811 DYNA PROP> 21.52371 -400.23252 246.26740 2.54579 73.14827 DYNA INTERN> 80.09970 105.94210 0.00000 36.48171 39.63814 DYNA EXTERN> -141.53152 -495.05754 0.00000 -267.48217 0.00000 DYNA PRESS> 0.00000 -48.76551 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 -402.66975 242.45486 -645.12461 293.64341 DYNA PROP> 21.05008 -400.18098 249.48109 2.48877 177.34635 DYNA INTERN> 76.70839 109.76070 0.00000 29.42107 36.84811 DYNA EXTERN> -152.46767 -476.92876 0.00000 -268.46644 0.00000 DYNA PRESS> 0.00000 -118.23090 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 -402.10102 250.62171 -652.72274 303.53450 DYNA PROP> 21.90988 -400.03401 257.93321 2.06701 181.89282 DYNA INTERN> 84.30067 106.72793 0.00000 33.76739 36.62522 DYNA EXTERN> -161.86800 -484.73337 0.00000 -267.54258 0.00000 DYNA PRESS> 0.00000 -121.26188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10102 250.62171 -652.72274 303.53450 DYNA PROP> 21.90988 -397.42195 257.93321 4.67908 181.89282 DYNA INTERN> 84.30067 106.72793 0.00000 33.76739 36.62522 DYNA EXTERN> -161.86800 -484.73337 0.00000 -267.54258 0.00000 DYNA PRESS> 0.00000 -121.26188 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 -402.19413 233.78526 -635.97939 283.14342 DYNA PROP> 21.45484 -400.10646 241.01013 2.08768 -16.98551 DYNA INTERN> 82.37379 111.48516 0.00000 28.40186 42.57138 DYNA EXTERN> -167.17235 -464.14339 0.00000 -269.49584 0.00000 DYNA PRESS> 0.00000 11.32368 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 -402.33705 240.75902 -643.09607 291.58953 DYNA PROP> 21.18879 -400.11946 247.86553 2.21759 278.73287 DYNA INTERN> 78.72148 115.23925 0.00000 37.42498 39.29628 DYNA EXTERN> -176.48990 -473.49129 0.00000 -263.79687 0.00000 DYNA PRESS> 0.00000 -185.82192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.33705 240.75902 -643.09607 291.58953 DYNA PROP> 21.18879 -401.38061 247.86553 0.95644 278.73287 DYNA INTERN> 78.72148 115.23925 0.00000 37.42498 39.29628 DYNA EXTERN> -176.48990 -473.49129 0.00000 -263.79687 0.00000 DYNA PRESS> 0.00000 -185.82192 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 -402.46443 234.43281 -636.89724 283.92769 DYNA PROP> 21.84035 -400.27116 241.59713 2.19327 215.42209 DYNA INTERN> 92.76318 106.51056 0.00000 27.84653 33.14409 DYNA EXTERN> -157.68475 -464.49156 0.00000 -274.98529 0.00000 DYNA PRESS> 0.00000 -143.61473 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 -402.73790 249.09773 -651.83563 301.68877 DYNA PROP> 21.34305 -400.40127 256.36831 2.33662 377.42356 DYNA INTERN> 84.31157 117.29204 0.00000 25.49122 28.21533 DYNA EXTERN> -161.41128 -472.85461 0.00000 -272.87990 0.00000 DYNA PRESS> 0.00000 -251.61571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.63816 243.80509 -646.44325 295.27870 AVER PROP> 21.41900 -400.28090 250.87598 2.35726 239.00802 AVER INTERN> 83.05777 107.84415 0.00000 31.54368 37.25554 AVER EXTERN> -161.69964 -473.70714 0.00000 -270.73760 0.00000 AVER PRESS> 0.00000 -159.33868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2048.00000 0.40006 8.68520 8.92595 10.51887 FLUC PROP> 0.64363 0.13801 8.45194 0.40857 265.82372 FLUC INTERN> 6.22027 6.82387 0.00000 3.65051 4.01633 FLUC EXTERN> 6.76559 7.17579 0.00000 3.20252 0.00000 FLUC PRESS> 0.00000 177.21581 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41346610E-04 2.41346610E-04 E AT STEP 0 : -400.40170 -400.40170 CORR. COEFFICIENT : 0.50483943 0.50483943 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.73790 249.09773 -651.83563 301.68877 DYNA PROP> 21.34305 -399.59256 256.36831 3.14533 377.42356 DYNA INTERN> 84.31157 117.29204 0.00000 25.49122 28.21533 DYNA EXTERN> -161.41128 -472.85461 0.00000 -272.87990 0.00000 DYNA PRESS> 0.00000 -251.61571 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 -402.62137 259.91402 -662.53540 314.78866 DYNA PROP> 21.90629 -400.18304 267.13853 2.43834 358.42088 DYNA INTERN> 88.72018 94.92437 0.00000 33.80842 29.90476 DYNA EXTERN> -161.30099 -478.78617 0.00000 -269.80596 0.00000 DYNA PRESS> 0.00000 -238.94725 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 -403.10615 251.07944 -654.18559 304.08886 DYNA PROP> 21.18516 -400.23958 257.75080 2.86657 122.09876 DYNA INTERN> 82.55639 96.04560 0.00000 34.44648 30.17791 DYNA EXTERN> -160.20857 -466.37709 0.00000 -270.82631 0.00000 DYNA PRESS> 0.00000 -81.39917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.10615 251.07944 -654.18559 304.08886 DYNA PROP> 21.18516 -402.77261 257.75080 0.33353 122.09876 DYNA INTERN> 82.55639 96.04560 0.00000 34.44648 30.17791 DYNA EXTERN> -160.20857 -466.37709 0.00000 -270.82631 0.00000 DYNA PRESS> 0.00000 -81.39917 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 -402.11992 234.38586 -636.50579 283.87084 DYNA PROP> 22.04617 -400.02808 241.82712 2.09184 462.86443 DYNA INTERN> 79.28864 114.08533 0.00000 42.85992 42.16661 DYNA EXTERN> -185.38036 -462.17757 0.00000 -267.34836 0.00000 DYNA PRESS> 0.00000 -308.57628 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 -402.41706 229.90635 -632.32342 278.44558 DYNA PROP> 21.53486 -399.94945 236.86965 2.46762 247.39723 DYNA INTERN> 88.51762 113.59396 0.00000 39.47734 38.32390 DYNA EXTERN> -171.37611 -474.26233 0.00000 -266.59780 0.00000 DYNA PRESS> 0.00000 -164.93148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.41706 229.90635 -632.32342 278.44558 DYNA PROP> 21.53486 -401.75887 236.86965 0.65819 247.39723 DYNA INTERN> 88.51762 113.59396 0.00000 39.47734 38.32390 DYNA EXTERN> -171.37611 -474.26233 0.00000 -266.59780 0.00000 DYNA PRESS> 0.00000 -164.93148 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 -402.05251 245.37424 -647.42676 297.17915 DYNA PROP> 21.88770 -399.95760 252.85468 2.09491 -278.23952 DYNA INTERN> 86.92968 104.71509 0.00000 26.28223 37.88385 DYNA EXTERN> -159.39234 -478.45262 0.00000 -265.39264 0.00000 DYNA PRESS> 0.00000 185.49302 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 -401.93702 250.60559 -652.54262 303.51497 DYNA PROP> 21.95220 -400.21536 258.23482 1.72166 -142.37360 DYNA INTERN> 79.00014 104.60371 0.00000 30.20987 46.00703 DYNA EXTERN> -178.18478 -465.69353 0.00000 -268.48506 0.00000 DYNA PRESS> 0.00000 94.91573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.93702 250.60559 -652.54262 303.51497 DYNA PROP> 21.95220 -399.80512 258.23482 2.13191 -142.37360 DYNA INTERN> 79.00014 104.60371 0.00000 30.20987 46.00703 DYNA EXTERN> -178.18478 -465.69353 0.00000 -268.48506 0.00000 DYNA PRESS> 0.00000 94.91573 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 -403.17315 254.12999 -657.30314 307.78347 DYNA PROP> 20.42379 -400.24138 260.58418 2.93177 255.52822 DYNA INTERN> 70.22571 103.56052 0.00000 41.86387 40.17519 DYNA EXTERN> -170.60494 -473.87357 0.00000 -268.64993 0.00000 DYNA PRESS> 0.00000 -170.35215 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 -402.29796 248.28371 -650.58166 300.70288 DYNA PROP> 21.76218 -400.14011 255.46908 2.15785 603.35319 DYNA INTERN> 89.18572 99.60652 0.00000 36.11525 39.76640 DYNA EXTERN> -161.49588 -484.46893 0.00000 -269.29076 0.00000 DYNA PRESS> 0.00000 -402.23546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.29796 248.28371 -650.58166 300.70288 DYNA PROP> 21.76218 -400.19299 255.46908 2.10496 603.35319 DYNA INTERN> 89.18572 99.60652 0.00000 36.11525 39.76640 DYNA EXTERN> -161.49588 -484.46893 0.00000 -269.29076 0.00000 DYNA PRESS> 0.00000 -402.23546 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 -402.27504 240.72784 -643.00288 291.55177 DYNA PROP> 20.90464 -399.79708 247.62878 2.47796 443.40379 DYNA INTERN> 81.32831 109.66835 0.00000 35.67915 37.71301 DYNA EXTERN> -164.02310 -474.70856 0.00000 -268.66003 0.00000 DYNA PRESS> 0.00000 -295.60252 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 -401.77463 232.70975 -634.48438 281.84085 DYNA PROP> 21.87472 -399.80005 240.12906 1.97458 87.60478 DYNA INTERN> 92.83436 107.92787 0.00000 37.68232 36.47538 DYNA EXTERN> -163.02430 -481.47779 0.00000 -264.90221 0.00000 DYNA PRESS> 0.00000 -58.40318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.44359 243.76564 -646.20923 295.23093 AVER PROP> 21.51412 -400.07564 250.87190 2.36795 245.69463 AVER INTERN> 84.45070 105.90939 0.00000 34.44786 36.96566 AVER EXTERN> -164.86180 -474.90591 0.00000 -268.21513 0.00000 AVER PRESS> 0.00000 -163.79642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2050.00000 0.40382 8.05454 8.30628 9.75507 FLUC PROP> 0.58998 0.19472 7.83744 0.38409 285.00141 FLUC INTERN> 6.02629 7.09590 0.00000 4.07096 4.08067 FLUC EXTERN> 7.03790 5.83759 0.00000 2.52670 0.00000 FLUC PRESS> 0.00000 190.00094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.30184209E-04 4.30184209E-04 E AT STEP 0 : -400.29095 -400.29095 CORR. COEFFICIENT : 0.63774660 0.63774660 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77463 232.70975 -634.48438 281.84085 DYNA PROP> 21.87472 -399.88377 240.12906 1.89086 87.60478 DYNA INTERN> 92.83436 107.92787 0.00000 37.68232 36.47538 DYNA EXTERN> -163.02430 -481.47779 0.00000 -264.90221 0.00000 DYNA PRESS> 0.00000 -58.40318 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 -402.19330 252.98261 -655.17591 306.39384 DYNA PROP> 21.18253 -399.71624 260.08512 2.47705 374.73811 DYNA INTERN> 84.83475 94.95149 0.00000 37.48773 36.81317 DYNA EXTERN> -156.91620 -484.15894 0.00000 -268.18791 0.00000 DYNA PRESS> 0.00000 -249.82541 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 -403.14103 254.45057 -657.59160 308.17172 DYNA PROP> 20.13193 -399.71644 260.75030 3.42458 350.01635 DYNA INTERN> 73.10682 112.36675 0.00000 31.45447 39.15261 DYNA EXTERN> -172.33287 -472.66070 0.00000 -268.67868 0.00000 DYNA PRESS> 0.00000 -233.34423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14103 254.45057 -657.59160 308.17172 DYNA PROP> 20.13193 -400.08045 260.75030 3.06058 350.01635 DYNA INTERN> 73.10682 112.36675 0.00000 31.45447 39.15261 DYNA EXTERN> -172.33287 -472.66070 0.00000 -268.67868 0.00000 DYNA PRESS> 0.00000 -233.34423 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 -402.26315 251.22197 -653.48512 304.26149 DYNA PROP> 21.44451 -399.69351 258.25816 2.56964 34.30308 DYNA INTERN> 86.06581 101.77889 0.00000 34.89653 36.33915 DYNA EXTERN> -161.33936 -485.00908 0.00000 -266.21705 0.00000 DYNA PRESS> 0.00000 -22.86872 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 -402.65724 253.43760 -656.09484 306.94489 DYNA PROP> 20.69535 -399.76933 260.10926 2.88791 471.24819 DYNA INTERN> 80.98270 113.74919 0.00000 41.92919 33.20661 DYNA EXTERN> -178.69092 -480.29101 0.00000 -266.98060 0.00000 DYNA PRESS> 0.00000 -314.16546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.65724 253.43760 -656.09484 306.94489 DYNA PROP> 20.69535 -400.38464 260.10926 2.27260 471.24819 DYNA INTERN> 80.98270 113.74919 0.00000 41.92919 33.20661 DYNA EXTERN> -178.69092 -480.29101 0.00000 -266.98060 0.00000 DYNA PRESS> 0.00000 -314.16546 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 -402.53168 242.55809 -645.08977 293.76843 DYNA PROP> 21.10017 -399.88331 249.44411 2.64837 274.28479 DYNA INTERN> 88.86544 94.55388 0.00000 35.50367 46.71876 DYNA EXTERN> -162.34832 -478.06718 0.00000 -270.31603 0.00000 DYNA PRESS> 0.00000 -182.85653 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 -402.07530 243.57178 -645.64708 294.99614 DYNA PROP> 22.03272 -399.90342 250.83895 2.17188 195.65839 DYNA INTERN> 88.15342 103.35880 0.00000 35.80998 35.44446 DYNA EXTERN> -155.76008 -488.34220 0.00000 -264.31147 0.00000 DYNA PRESS> 0.00000 -130.43893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07530 243.57178 -645.64708 294.99614 DYNA PROP> 22.03272 -401.01026 250.83895 1.06503 195.65839 DYNA INTERN> 88.15342 103.35880 0.00000 35.80998 35.44446 DYNA EXTERN> -155.76008 -488.34220 0.00000 -264.31147 0.00000 DYNA PRESS> 0.00000 -130.43893 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 -401.49542 225.12316 -626.61857 272.65253 DYNA PROP> 22.88701 -400.00660 233.17550 1.48882 524.83225 DYNA INTERN> 101.47864 108.15086 0.00000 37.72879 38.84356 DYNA EXTERN> -159.58789 -481.83426 0.00000 -271.39828 0.00000 DYNA PRESS> 0.00000 -349.88817 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 -402.88125 257.21022 -660.09147 311.51401 DYNA PROP> 21.21011 -400.05647 264.06644 2.82478 421.44231 DYNA INTERN> 84.75124 104.38376 0.00000 32.74182 32.25852 DYNA EXTERN> -164.03992 -479.89765 0.00000 -270.28923 0.00000 DYNA PRESS> 0.00000 -280.96154 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.88125 257.21022 -660.09147 311.51401 DYNA PROP> 21.21011 -398.29455 264.06644 4.58669 421.44231 DYNA INTERN> 84.75124 104.38376 0.00000 32.74182 32.25852 DYNA EXTERN> -164.03992 -479.89765 0.00000 -270.28923 0.00000 DYNA PRESS> 0.00000 -280.96154 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 -402.42569 235.79128 -638.21697 285.57297 DYNA PROP> 21.77635 -399.98968 242.85707 2.43601 -84.70394 DYNA INTERN> 86.29444 119.07963 0.00000 33.64736 30.19352 DYNA EXTERN> -159.56868 -480.84503 0.00000 -267.01822 0.00000 DYNA PRESS> 0.00000 56.46929 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 -403.15479 249.05270 -652.20749 301.63422 DYNA PROP> 20.89739 -400.00694 255.65728 3.14785 174.07297 DYNA INTERN> 88.14245 106.68083 0.00000 41.81126 30.19151 DYNA EXTERN> -161.23312 -487.72132 0.00000 -270.07910 0.00000 DYNA PRESS> 0.00000 -116.04865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.29504 245.75971 -648.05475 297.64600 AVER PROP> 21.61845 -399.90619 252.92184 2.38885 258.24850 AVER INTERN> 84.92819 106.08080 0.00000 35.88237 35.40254 AVER EXTERN> -164.81991 -477.28796 0.00000 -268.24078 0.00000 AVER PRESS> 0.00000 -172.16567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2052.00000 0.40432 7.99741 8.25726 9.68587 FLUC PROP> 0.60717 0.15419 7.76293 0.40988 247.53119 FLUC INTERN> 6.11745 7.07511 0.00000 4.45455 3.93069 FLUC EXTERN> 6.99198 5.97202 0.00000 2.32202 0.00000 FLUC PRESS> 0.00000 165.02079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.44368801E-04 -4.44368801E-04 E AT STEP 0 : -399.68379 -399.68379 CORR. COEFFICIENT : -0.83196865 -0.83196865 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.15479 249.05270 -652.20749 301.63422 DYNA PROP> 20.89739 -399.31416 255.65728 3.84063 174.07297 DYNA INTERN> 88.14245 106.68083 0.00000 41.81126 30.19151 DYNA EXTERN> -161.23312 -487.72132 0.00000 -270.07910 0.00000 DYNA PRESS> 0.00000 -116.04865 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 -403.10799 250.14087 -653.24886 302.95213 DYNA PROP> 20.93528 -399.99148 256.76948 3.11652 541.66817 DYNA INTERN> 81.02171 105.23464 0.00000 40.87655 37.06302 DYNA EXTERN> -170.37409 -476.26558 0.00000 -270.80511 0.00000 DYNA PRESS> 0.00000 -361.11211 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 -402.92823 260.01003 -662.93826 314.90493 DYNA PROP> 20.70233 -400.03309 266.55044 2.89514 53.96863 DYNA INTERN> 78.18923 100.43575 0.00000 32.21225 32.02692 DYNA EXTERN> -167.44782 -470.64762 0.00000 -267.70698 0.00000 DYNA PRESS> 0.00000 -35.97909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.92823 260.01003 -662.93826 314.90493 DYNA PROP> 20.70233 -403.14748 266.55044 -0.21925 53.96863 DYNA INTERN> 78.18923 100.43575 0.00000 32.21225 32.02692 DYNA EXTERN> -167.44782 -470.64762 0.00000 -267.70698 0.00000 DYNA PRESS> 0.00000 -35.97909 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 -402.43935 248.77898 -651.21834 301.30272 DYNA PROP> 21.42659 -400.17970 255.79540 2.25965 578.64623 DYNA INTERN> 83.82108 107.24671 0.00000 35.29022 33.53807 DYNA EXTERN> -168.24232 -470.03491 0.00000 -272.83719 0.00000 DYNA PRESS> 0.00000 -385.76415 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 -402.03176 248.69939 -650.73115 301.20632 DYNA PROP> 21.61867 -399.99682 255.80886 2.03494 442.54739 DYNA INTERN> 84.38715 106.50271 0.00000 39.14187 31.53802 DYNA EXTERN> -172.82352 -468.80897 0.00000 -270.66842 0.00000 DYNA PRESS> 0.00000 -295.03159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03176 248.69939 -650.73115 301.20632 DYNA PROP> 21.61867 -399.94107 255.80886 2.09069 442.54739 DYNA INTERN> 84.38715 106.50271 0.00000 39.14187 31.53802 DYNA EXTERN> -172.82352 -468.80897 0.00000 -270.66842 0.00000 DYNA PRESS> 0.00000 -295.03159 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 -402.01071 253.26511 -655.27582 306.73598 DYNA PROP> 20.96890 -399.66366 260.20788 2.34705 366.33538 DYNA INTERN> 81.12983 104.81313 0.00000 31.10758 40.46398 DYNA EXTERN> -174.71583 -468.63200 0.00000 -269.44250 0.00000 DYNA PRESS> 0.00000 -244.22358 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 -401.91744 225.11579 -627.03323 272.64361 DYNA PROP> 22.37969 -399.85963 232.55972 2.05781 160.12714 DYNA INTERN> 94.97221 100.73990 0.00000 43.78028 40.30583 DYNA EXTERN> -170.62096 -464.08583 0.00000 -272.12466 0.00000 DYNA PRESS> 0.00000 -106.75143 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.91744 225.11579 -627.03323 272.64361 DYNA PROP> 22.37969 -399.66483 232.55972 2.25261 160.12714 DYNA INTERN> 94.97221 100.73990 0.00000 43.78028 40.30583 DYNA EXTERN> -170.62096 -464.08583 0.00000 -272.12466 0.00000 DYNA PRESS> 0.00000 -106.75143 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 -402.38599 250.09702 -652.48301 302.89903 DYNA PROP> 21.70617 -399.90149 257.22669 2.48450 262.20275 DYNA INTERN> 78.13785 104.48760 0.00000 38.69261 36.19623 DYNA EXTERN> -170.25179 -467.75665 0.00000 -271.98886 0.00000 DYNA PRESS> 0.00000 -174.80183 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 -402.47082 232.32831 -634.79913 281.37887 DYNA PROP> 21.25280 -400.11957 239.60351 2.35125 324.84752 DYNA INTERN> 80.06512 108.40834 0.00000 31.96112 51.63098 DYNA EXTERN> -167.52688 -461.69023 0.00000 -277.64757 0.00000 DYNA PRESS> 0.00000 -216.56501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47082 232.32831 -634.79913 281.37887 DYNA PROP> 21.25280 -399.81017 239.60351 2.66065 324.84752 DYNA INTERN> 80.06512 108.40834 0.00000 31.96112 51.63098 DYNA EXTERN> -167.52688 -461.69023 0.00000 -277.64757 0.00000 DYNA PRESS> 0.00000 -216.56501 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 -402.19737 243.33376 -645.53112 294.70786 DYNA PROP> 21.83938 -400.06846 250.84960 2.12890 320.37954 DYNA INTERN> 85.57109 112.46430 0.00000 34.41103 30.41653 DYNA EXTERN> -157.71190 -478.67312 0.00000 -272.00905 0.00000 DYNA PRESS> 0.00000 -213.58636 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 -403.23270 253.96211 -657.19482 307.58014 DYNA PROP> 20.25047 -399.90399 260.32262 3.32871 241.60250 DYNA INTERN> 76.45662 111.82464 0.00000 32.61587 30.84648 DYNA EXTERN> -175.00072 -462.52560 0.00000 -271.41210 0.00000 DYNA PRESS> 0.00000 -161.06833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.34451 242.77996 -645.12447 294.03715 AVER PROP> 21.43278 -399.97779 249.88164 2.36672 251.32478 AVER INTERN> 83.43096 107.84749 0.00000 36.02173 35.74623 AVER EXTERN> -166.49149 -470.63720 0.00000 -271.04219 0.00000 AVER PRESS> 0.00000 -167.54985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2054.00000 0.40703 8.01544 8.26215 9.70770 FLUC PROP> 0.66552 0.14796 7.76663 0.41528 252.43336 FLUC INTERN> 6.03256 6.52190 0.00000 4.17958 4.28857 FLUC EXTERN> 5.70366 5.63022 0.00000 2.25904 0.00000 FLUC PRESS> 0.00000 168.28891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.87875251E-05 8.87875251E-05 E AT STEP 0 : -400.02222 -400.02222 CORR. COEFFICIENT : 0.17323247 0.17323247 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.23270 253.96211 -657.19482 307.58014 DYNA PROP> 20.25047 -401.30921 260.32262 1.92349 241.60250 DYNA INTERN> 76.45662 111.82464 0.00000 32.61587 30.84648 DYNA EXTERN> -175.00072 -462.52560 0.00000 -271.41210 0.00000 DYNA PRESS> 0.00000 -161.06833 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 -402.20544 225.30565 -627.51109 272.87355 DYNA PROP> 21.99863 -400.06759 232.69580 2.13785 91.69632 DYNA INTERN> 80.96723 120.27305 0.00000 39.11874 36.46429 DYNA EXTERN> -161.70318 -472.49044 0.00000 -270.14078 0.00000 DYNA PRESS> 0.00000 -61.13088 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 -402.99557 246.94231 -649.93788 299.07827 DYNA PROP> 20.38968 -399.84998 253.31714 3.14559 306.89551 DYNA INTERN> 73.79625 107.16908 0.00000 41.61857 35.00820 DYNA EXTERN> -167.24787 -467.41764 0.00000 -272.86447 0.00000 DYNA PRESS> 0.00000 -204.59700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.99557 246.94231 -649.93788 299.07827 DYNA PROP> 20.38968 -401.79049 253.31714 1.20508 306.89551 DYNA INTERN> 73.79625 107.16908 0.00000 41.61857 35.00820 DYNA EXTERN> -167.24787 -467.41764 0.00000 -272.86447 0.00000 DYNA PRESS> 0.00000 -204.59700 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 -401.65855 223.49097 -625.14952 270.67574 DYNA PROP> 22.78490 -400.01214 231.32738 1.64642 236.41176 DYNA INTERN> 94.68091 108.41361 0.00000 39.99780 41.46789 DYNA EXTERN> -163.67396 -476.40670 0.00000 -269.62906 0.00000 DYNA PRESS> 0.00000 -157.60784 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 -402.30639 239.67474 -641.98113 290.27633 DYNA PROP> 22.13934 -400.09385 247.00893 2.21254 -259.70204 DYNA INTERN> 80.11065 112.67954 0.00000 34.16841 39.39910 DYNA EXTERN> -168.64169 -468.28349 0.00000 -271.41365 0.00000 DYNA PRESS> 0.00000 173.13469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.30639 239.67474 -641.98113 290.27633 DYNA PROP> 22.13934 -400.85280 247.00893 1.45358 -259.70204 DYNA INTERN> 80.11065 112.67954 0.00000 34.16841 39.39910 DYNA EXTERN> -168.64169 -468.28349 0.00000 -271.41365 0.00000 DYNA PRESS> 0.00000 173.13469 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 -402.35932 250.35952 -652.71883 303.21694 DYNA PROP> 21.87478 -399.94886 257.53182 2.41046 645.95715 DYNA INTERN> 89.59110 100.60720 0.00000 33.17317 40.02958 DYNA EXTERN> -164.82822 -482.94890 0.00000 -268.34276 0.00000 DYNA PRESS> 0.00000 -430.63810 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 -402.69088 240.88642 -643.57729 291.74383 DYNA PROP> 21.51770 -399.92172 247.89518 2.76915 -3.87519 DYNA INTERN> 82.93621 111.65427 0.00000 32.74800 34.16017 DYNA EXTERN> -160.75425 -473.74579 0.00000 -270.57591 0.00000 DYNA PRESS> 0.00000 2.58346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.69088 240.88642 -643.57729 291.74383 DYNA PROP> 21.51770 -399.23503 247.89518 3.45585 -3.87519 DYNA INTERN> 82.93621 111.65427 0.00000 32.74800 34.16017 DYNA EXTERN> -160.75425 -473.74579 0.00000 -270.57591 0.00000 DYNA PRESS> 0.00000 2.58346 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 -402.13255 236.13099 -638.26355 285.98441 DYNA PROP> 22.04963 -400.03541 243.58707 2.09714 149.45322 DYNA INTERN> 91.93257 91.98462 0.00000 37.26602 31.89055 DYNA EXTERN> -154.23361 -463.23235 0.00000 -273.87134 0.00000 DYNA PRESS> 0.00000 -99.63548 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 -402.40039 239.82462 -642.22501 290.45786 DYNA PROP> 20.95838 -399.89409 246.77399 2.50630 315.33178 DYNA INTERN> 75.95557 120.44929 0.00000 34.06464 40.30761 DYNA EXTERN> -171.55696 -469.13737 0.00000 -272.30779 0.00000 DYNA PRESS> 0.00000 -210.22119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40039 239.82462 -642.22501 290.45786 DYNA PROP> 20.95838 -400.36111 246.77399 2.03928 315.33178 DYNA INTERN> 75.95557 120.44929 0.00000 34.06464 40.30761 DYNA EXTERN> -171.55696 -469.13737 0.00000 -272.30779 0.00000 DYNA PRESS> 0.00000 -210.22119 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 -401.82952 244.09418 -645.92370 295.62883 DYNA PROP> 22.45656 -399.96399 251.68764 1.86553 37.72648 DYNA INTERN> 83.14650 106.59708 0.00000 33.20659 39.72200 DYNA EXTERN> -159.88426 -477.41051 0.00000 -271.30110 0.00000 DYNA PRESS> 0.00000 -25.15099 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 -402.32780 242.24485 -644.57265 293.38906 DYNA PROP> 21.88498 -400.03631 249.44046 2.29149 282.79708 DYNA INTERN> 88.69344 97.05634 0.00000 33.70589 39.55180 DYNA EXTERN> -164.43918 -468.46943 0.00000 -270.67151 0.00000 DYNA PRESS> 0.00000 -188.53139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.37816 242.19720 -644.57536 293.33135 AVER PROP> 21.61327 -399.99178 249.35851 2.38639 247.60497 AVER INTERN> 82.85704 107.76917 0.00000 36.76542 36.18136 AVER EXTERN> -165.26676 -471.15133 0.00000 -271.73027 0.00000 AVER PRESS> 0.00000 -165.06998 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2056.00000 0.40885 8.17230 8.42959 9.89769 FLUC PROP> 0.67287 0.07749 7.93828 0.44142 249.64922 FLUC INTERN> 6.06614 7.11259 0.00000 3.93915 4.43106 FLUC EXTERN> 6.59822 6.71741 0.00000 1.96283 0.00000 FLUC PRESS> 0.00000 166.43281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41479468E-05 2.41479468E-05 E AT STEP 0 : -400.00386 -400.00386 CORR. COEFFICIENT : 8.99537280E-02 8.99537280E-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> 1028000 2056.00000 -402.32780 242.24485 -644.57265 293.38906 DYNA PROP> 21.88498 -400.53618 249.44046 1.79162 282.79708 DYNA INTERN> 88.69344 97.05634 0.00000 33.70589 39.55180 DYNA EXTERN> -164.43918 -468.46943 0.00000 -270.67151 0.00000 DYNA PRESS> 0.00000 -188.53139 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 -402.02723 234.10361 -636.13084 283.52899 DYNA PROP> 22.23708 -399.95116 241.70383 2.07608 645.04945 DYNA INTERN> 89.87243 108.16045 0.00000 34.21413 31.57283 DYNA EXTERN> -158.16501 -470.14715 0.00000 -271.63853 0.00000 DYNA PRESS> 0.00000 -430.03297 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 -402.25874 244.26652 -646.52526 295.83756 DYNA PROP> 20.58417 -399.85294 251.39785 2.40579 178.02808 DYNA INTERN> 75.89876 103.16805 0.00000 49.22542 32.43706 DYNA EXTERN> -167.68975 -470.04593 0.00000 -269.51887 0.00000 DYNA PRESS> 0.00000 -118.68539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.25874 244.26652 -646.52526 295.83756 DYNA PROP> 20.58417 -400.69479 251.39785 1.56394 178.02808 DYNA INTERN> 75.89876 103.16805 0.00000 49.22542 32.43706 DYNA EXTERN> -167.68975 -470.04593 0.00000 -269.51887 0.00000 DYNA PRESS> 0.00000 -118.68539 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 -402.35506 244.95265 -647.30770 296.66854 DYNA PROP> 21.21663 -399.74802 251.86575 2.60703 166.97043 DYNA INTERN> 82.29937 114.67416 0.00000 35.36691 35.35728 DYNA EXTERN> -170.85969 -473.13440 0.00000 -271.01134 0.00000 DYNA PRESS> 0.00000 -111.31362 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 -401.99081 234.26205 -636.25286 283.72088 DYNA PROP> 21.84768 -399.69236 241.41900 2.29845 197.68200 DYNA INTERN> 86.67247 102.93716 0.00000 33.61668 43.49013 DYNA EXTERN> -156.98575 -474.78759 0.00000 -271.19595 0.00000 DYNA PRESS> 0.00000 -131.78800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99081 234.26205 -636.25286 283.72088 DYNA PROP> 21.84768 -398.00920 241.41900 3.98161 197.68200 DYNA INTERN> 86.67247 102.93716 0.00000 33.61668 43.49013 DYNA EXTERN> -156.98575 -474.78759 0.00000 -271.19595 0.00000 DYNA PRESS> 0.00000 -131.78800 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 -401.54776 228.52945 -630.07722 276.77799 DYNA PROP> 22.37337 -399.83461 236.21937 1.71316 138.85694 DYNA INTERN> 80.58812 109.87168 0.00000 29.98964 45.46220 DYNA EXTERN> -157.99389 -467.43618 0.00000 -270.55878 0.00000 DYNA PRESS> 0.00000 -92.57129 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 -402.67539 247.06878 -649.74416 299.23144 DYNA PROP> 20.63785 -399.79587 253.60742 2.87952 408.65393 DYNA INTERN> 74.21938 116.59684 0.00000 36.85809 31.29465 DYNA EXTERN> -156.40337 -476.94701 0.00000 -275.36274 0.00000 DYNA PRESS> 0.00000 -272.43595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.67539 247.06878 -649.74416 299.23144 DYNA PROP> 20.63785 -399.93901 253.60742 2.73637 408.65393 DYNA INTERN> 74.21938 116.59684 0.00000 36.85809 31.29465 DYNA EXTERN> -156.40337 -476.94701 0.00000 -275.36274 0.00000 DYNA PRESS> 0.00000 -272.43595 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 -402.36648 249.01879 -651.38526 301.59315 DYNA PROP> 20.99588 -399.93587 255.92471 2.43060 90.97981 DYNA INTERN> 83.07226 103.11699 0.00000 26.20523 42.32427 DYNA EXTERN> -149.14433 -483.30422 0.00000 -273.65545 0.00000 DYNA PRESS> 0.00000 -60.65321 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 -402.51662 244.47723 -646.99385 296.09276 DYNA PROP> 20.87190 -399.80700 251.15165 2.70962 347.08832 DYNA INTERN> 79.16221 110.48763 0.00000 29.99912 41.70398 DYNA EXTERN> -167.62275 -467.29704 0.00000 -273.42700 0.00000 DYNA PRESS> 0.00000 -231.39221 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.51662 244.47723 -646.99385 296.09276 DYNA PROP> 20.87190 -401.41719 251.15165 1.09944 347.08832 DYNA INTERN> 79.16221 110.48763 0.00000 29.99912 41.70398 DYNA EXTERN> -167.62275 -467.29704 0.00000 -273.42700 0.00000 DYNA PRESS> 0.00000 -231.39221 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 -401.73147 240.44753 -642.17901 291.21228 DYNA PROP> 21.87571 -399.69335 247.81706 2.03812 104.58960 DYNA INTERN> 89.04288 98.45094 0.00000 37.63055 36.06505 DYNA EXTERN> -159.48419 -476.14163 0.00000 -267.74259 0.00000 DYNA PRESS> 0.00000 -69.72640 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 -402.45842 256.44969 -658.90811 310.59292 DYNA PROP> 20.39606 -399.78078 263.01332 2.67764 299.33738 DYNA INTERN> 77.98422 106.26631 0.00000 24.83114 36.21246 DYNA EXTERN> -173.06626 -462.79933 0.00000 -268.33665 0.00000 DYNA PRESS> 0.00000 -199.55825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.20002 245.06148 -647.26150 296.80035 AVER PROP> 21.46917 -399.82604 252.18107 2.37398 259.22583 AVER INTERN> 81.91606 107.57212 0.00000 33.06349 37.60424 AVER EXTERN> -164.31222 -471.80561 0.00000 -271.29959 0.00000 AVER PRESS> 0.00000 -172.81722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2058.00000 0.40834 8.89966 9.13155 10.77861 FLUC PROP> 0.66524 0.09235 8.66166 0.43626 259.43886 FLUC INTERN> 6.68179 6.92194 0.00000 4.74027 4.55352 FLUC EXTERN> 7.00888 5.27204 0.00000 2.22995 0.00000 FLUC PRESS> 0.00000 172.95924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.56759356E-04 1.56759356E-04 E AT STEP 0 : -399.90450 -399.90450 CORR. COEFFICIENT : 0.49003453 0.49003453 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.45842 256.44969 -658.90811 310.59292 DYNA PROP> 20.39606 -399.29128 263.01332 3.16714 299.33738 DYNA INTERN> 77.98422 106.26631 0.00000 24.83114 36.21246 DYNA EXTERN> -173.06626 -462.79933 0.00000 -268.33665 0.00000 DYNA PRESS> 0.00000 -199.55825 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 -402.44456 243.35381 -645.79836 294.73214 DYNA PROP> 21.27279 -399.93526 250.01925 2.50930 506.89732 DYNA INTERN> 85.04422 104.19575 0.00000 28.83486 47.72420 DYNA EXTERN> -172.65842 -469.48125 0.00000 -269.45772 0.00000 DYNA PRESS> 0.00000 -337.93154 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 -402.66149 246.36964 -649.03113 298.38470 DYNA PROP> 21.10757 -400.04433 252.93283 2.61716 64.01001 DYNA INTERN> 71.27873 102.93219 0.00000 45.26642 40.82920 DYNA EXTERN> -164.08602 -474.24968 0.00000 -271.00197 0.00000 DYNA PRESS> 0.00000 -42.67334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.66149 246.36964 -649.03113 298.38470 DYNA PROP> 21.10757 -402.33916 252.93283 0.32233 64.01001 DYNA INTERN> 71.27873 102.93219 0.00000 45.26642 40.82920 DYNA EXTERN> -164.08602 -474.24968 0.00000 -271.00197 0.00000 DYNA PRESS> 0.00000 -42.67334 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 -403.02411 258.57960 -661.60371 313.17250 DYNA PROP> 20.21033 -400.07422 264.94481 2.94989 149.57975 DYNA INTERN> 71.71391 113.63434 0.00000 30.68252 29.02250 DYNA EXTERN> -148.37325 -488.76346 0.00000 -269.52028 0.00000 DYNA PRESS> 0.00000 -99.71983 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 -402.78224 247.84205 -650.62430 300.16798 DYNA PROP> 21.02558 -399.90876 254.57077 2.87348 537.59213 DYNA INTERN> 80.51825 105.72509 0.00000 30.54026 37.03101 DYNA EXTERN> -165.66884 -471.99057 0.00000 -266.77950 0.00000 DYNA PRESS> 0.00000 -358.39475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.78224 247.84205 -650.62430 300.16798 DYNA PROP> 21.02558 -403.14501 254.57077 -0.36277 537.59213 DYNA INTERN> 80.51825 105.72509 0.00000 30.54026 37.03101 DYNA EXTERN> -165.66884 -471.99057 0.00000 -266.77950 0.00000 DYNA PRESS> 0.00000 -358.39475 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 -402.16362 245.86543 -648.02905 297.77404 DYNA PROP> 21.52578 -399.80723 253.04662 2.35639 222.22768 DYNA INTERN> 77.61640 120.90794 0.00000 30.37560 33.45001 DYNA EXTERN> -162.90234 -479.31866 0.00000 -268.15800 0.00000 DYNA PRESS> 0.00000 -148.15179 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 -402.71720 256.12775 -658.84495 310.20300 DYNA PROP> 20.16998 -399.66807 262.57329 3.04913 67.23002 DYNA INTERN> 74.12980 94.26730 0.00000 38.62847 42.13853 DYNA EXTERN> -164.39201 -480.27385 0.00000 -263.34320 0.00000 DYNA PRESS> 0.00000 -44.82002 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> 1029600 2059.20000 -402.71720 256.12775 -658.84495 310.20300 DYNA PROP> 20.16998 -400.78423 262.57329 1.93297 67.23002 DYNA INTERN> 74.12980 94.26730 0.00000 38.62847 42.13853 DYNA EXTERN> -164.39201 -480.27385 0.00000 -263.34320 0.00000 DYNA PRESS> 0.00000 -44.82002 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 -402.18082 244.95917 -647.13999 296.67644 DYNA PROP> 21.26692 -399.69958 252.07278 2.48125 182.74220 DYNA INTERN> 71.47018 116.79897 0.00000 45.58397 41.32695 DYNA EXTERN> -171.82530 -486.46191 0.00000 -264.03285 0.00000 DYNA PRESS> 0.00000 -121.82813 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 -401.77616 252.78087 -654.55703 306.14950 DYNA PROP> 21.77019 -399.77414 260.27051 2.00202 275.32914 DYNA INTERN> 77.18380 104.67957 0.00000 40.07935 43.48571 DYNA EXTERN> -177.06770 -476.62237 0.00000 -266.29540 0.00000 DYNA PRESS> 0.00000 -183.55276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.77616 252.78087 -654.55703 306.14950 DYNA PROP> 21.77019 -398.02388 260.27051 3.75229 275.32914 DYNA INTERN> 77.18380 104.67957 0.00000 40.07935 43.48571 DYNA EXTERN> -177.06770 -476.62237 0.00000 -266.29540 0.00000 DYNA PRESS> 0.00000 -183.55276 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 -402.07108 248.09373 -650.16481 300.47279 DYNA PROP> 21.56925 -399.67173 255.22212 2.39934 452.40132 DYNA INTERN> 78.75528 114.85789 0.00000 32.92742 38.96956 DYNA EXTERN> -170.41109 -480.26888 0.00000 -264.99498 0.00000 DYNA PRESS> 0.00000 -301.60088 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 -402.02762 254.06821 -656.09583 307.70864 DYNA PROP> 21.76229 -399.62356 261.23104 2.40405 381.54393 DYNA INTERN> 85.45805 115.50337 0.00000 41.90195 29.75306 DYNA EXTERN> -171.78140 -493.51916 0.00000 -263.41169 0.00000 DYNA PRESS> 0.00000 -254.36262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.21484 246.20355 -648.41839 298.18355 AVER PROP> 21.42095 -399.85709 253.27689 2.35775 246.65655 AVER INTERN> 81.30494 108.34475 0.00000 36.17170 37.87925 AVER EXTERN> -167.82926 -476.84596 0.00000 -267.44380 0.00000 AVER PRESS> 0.00000 -164.43770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2060.00000 0.37365 8.34483 8.54004 10.10664 FLUC PROP> 0.61302 0.15378 8.15642 0.38768 239.53103 FLUC INTERN> 6.06683 7.26462 0.00000 5.31655 4.51625 FLUC EXTERN> 7.64488 6.55959 0.00000 2.45032 0.00000 FLUC PRESS> 0.00000 159.68736 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.85322523E-04 3.85322523E-04 E AT STEP 0 : -400.04994 -400.04994 CORR. COEFFICIENT : 0.72333123 0.72333123 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.02762 254.06821 -656.09583 307.70864 DYNA PROP> 21.76229 -397.72256 261.23104 4.30506 381.54393 DYNA INTERN> 85.45805 115.50337 0.00000 41.90195 29.75306 DYNA EXTERN> -171.78140 -493.51916 0.00000 -263.41169 0.00000 DYNA PRESS> 0.00000 -254.36262 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 -402.19548 252.54495 -654.74043 305.86377 DYNA PROP> 21.13282 -399.56051 259.29929 2.63497 532.78339 DYNA INTERN> 93.89932 97.89727 0.00000 33.17846 36.06817 DYNA EXTERN> -169.66649 -478.85999 0.00000 -267.25716 0.00000 DYNA PRESS> 0.00000 -355.18893 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 -401.95521 236.67017 -638.62538 286.63742 DYNA PROP> 22.16039 -399.84366 244.12046 2.11155 402.15820 DYNA INTERN> 98.58852 107.43032 0.00000 34.21792 28.84675 DYNA EXTERN> -167.00303 -472.47007 0.00000 -268.23579 0.00000 DYNA PRESS> 0.00000 -268.10547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.95521 236.67017 -638.62538 286.63742 DYNA PROP> 22.16039 -400.26517 244.12046 1.69005 402.15820 DYNA INTERN> 98.58852 107.43032 0.00000 34.21792 28.84675 DYNA EXTERN> -167.00303 -472.47007 0.00000 -268.23579 0.00000 DYNA PRESS> 0.00000 -268.10547 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 -402.83852 241.39307 -644.23159 292.35744 DYNA PROP> 20.32914 -399.91186 248.09194 2.92666 1.53827 DYNA INTERN> 77.72616 120.88407 0.00000 30.95174 35.76336 DYNA EXTERN> -164.93704 -476.80822 0.00000 -267.81166 0.00000 DYNA PRESS> 0.00000 -1.02551 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 -402.08670 236.02864 -638.11535 285.86045 DYNA PROP> 21.27868 -400.05946 243.29742 2.02724 -11.42995 DYNA INTERN> 78.72386 111.89693 0.00000 34.22874 36.69104 DYNA EXTERN> -150.25812 -478.90963 0.00000 -270.48816 0.00000 DYNA PRESS> 0.00000 7.61997 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> 1030400 2060.80000 -402.08670 236.02864 -638.11535 285.86045 DYNA PROP> 21.27868 -398.58310 243.29742 3.50361 -11.42995 DYNA INTERN> 78.72386 111.89693 0.00000 34.22874 36.69104 DYNA EXTERN> -150.25812 -478.90963 0.00000 -270.48816 0.00000 DYNA PRESS> 0.00000 7.61997 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 -402.20341 243.46143 -645.66484 294.86249 DYNA PROP> 21.36052 -400.08808 250.73212 2.11533 343.86981 DYNA INTERN> 79.48704 104.37280 0.00000 33.97500 39.44609 DYNA EXTERN> -167.42622 -462.94065 0.00000 -272.57889 0.00000 DYNA PRESS> 0.00000 -229.24654 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 -402.39347 238.01142 -640.40489 288.26184 DYNA PROP> 21.57105 -400.16038 245.15045 2.23309 60.98852 DYNA INTERN> 84.02244 100.51632 0.00000 35.93214 42.14974 DYNA EXTERN> -153.52685 -475.65215 0.00000 -273.84653 0.00000 DYNA PRESS> 0.00000 -40.65901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.39347 238.01142 -640.40489 288.26184 DYNA PROP> 21.57105 -398.83137 245.15045 3.56211 60.98852 DYNA INTERN> 84.02244 100.51632 0.00000 35.93214 42.14974 DYNA EXTERN> -153.52685 -475.65215 0.00000 -273.84653 0.00000 DYNA PRESS> 0.00000 -40.65901 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 -402.49569 245.54314 -648.03883 297.38370 DYNA PROP> 21.36432 -400.02808 252.47801 2.46761 397.94359 DYNA INTERN> 83.78059 101.37934 0.00000 33.66602 38.58905 DYNA EXTERN> -167.68484 -465.89140 0.00000 -271.87759 0.00000 DYNA PRESS> 0.00000 -265.29572 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 -402.40254 240.56446 -642.96700 291.35389 DYNA PROP> 21.60135 -400.15845 247.62329 2.24409 566.70376 DYNA INTERN> 88.53193 96.46411 0.00000 35.91493 37.40586 DYNA EXTERN> -169.30974 -461.04432 0.00000 -270.92977 0.00000 DYNA PRESS> 0.00000 -377.80251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40254 240.56446 -642.96700 291.35389 DYNA PROP> 21.60135 -400.25850 247.62329 2.14404 566.70376 DYNA INTERN> 88.53193 96.46411 0.00000 35.91493 37.40586 DYNA EXTERN> -169.30974 -461.04432 0.00000 -270.92977 0.00000 DYNA PRESS> 0.00000 -377.80251 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 -402.69314 246.10103 -648.79417 298.05938 DYNA PROP> 20.67854 -400.03488 252.70018 2.65826 -1.82179 DYNA INTERN> 73.50831 116.87642 0.00000 33.47004 34.37590 DYNA EXTERN> -166.59123 -468.39916 0.00000 -272.03445 0.00000 DYNA PRESS> 0.00000 1.21453 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 -402.33765 242.47495 -644.81260 293.66774 DYNA PROP> 21.60436 -399.92863 249.49691 2.40902 610.69156 DYNA INTERN> 79.48771 102.15878 0.00000 45.55309 30.76390 DYNA EXTERN> -159.76230 -472.93145 0.00000 -270.08233 0.00000 DYNA PRESS> 0.00000 -407.12771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.32606 243.39530 -645.72136 294.78240 AVER PROP> 21.32225 -399.97458 250.45278 2.35148 261.46365 AVER INTERN> 82.04817 108.85181 0.00000 34.78136 36.19407 AVER EXTERN> -165.08886 -471.89127 0.00000 -270.61664 0.00000 AVER PRESS> 0.00000 -174.30910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2062.00000 0.38255 8.14774 8.31384 9.86794 FLUC PROP> 0.58789 0.19582 7.96166 0.36875 271.06030 FLUC INTERN> 6.26543 6.97415 0.00000 4.24121 3.98063 FLUC EXTERN> 6.87872 8.26027 0.00000 3.10308 0.00000 FLUC PRESS> 0.00000 180.70687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.39905993E-04 -4.39905993E-04 E AT STEP 0 : -399.75441 -399.75441 CORR. COEFFICIENT : -0.64851573 -0.64851573 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.33765 242.47495 -644.81260 293.66774 DYNA PROP> 21.60436 -401.58196 249.49691 0.75569 610.69156 DYNA INTERN> 79.48771 102.15878 0.00000 45.55309 30.76390 DYNA EXTERN> -159.76230 -472.93145 0.00000 -270.08233 0.00000 DYNA PRESS> 0.00000 -407.12771 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 -402.31710 244.09163 -646.40874 295.62575 DYNA PROP> 21.61949 -400.02093 251.20075 2.29618 160.23354 DYNA INTERN> 79.16079 107.74433 0.00000 37.95778 33.63814 DYNA EXTERN> -159.78770 -475.60403 0.00000 -269.51805 0.00000 DYNA PRESS> 0.00000 -106.82236 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 -402.54994 237.45908 -640.00901 287.59288 DYNA PROP> 20.25334 -399.80552 243.91549 2.74442 98.96275 DYNA INTERN> 70.95678 112.26012 0.00000 42.89732 38.97729 DYNA EXTERN> -159.06972 -479.17061 0.00000 -266.86019 0.00000 DYNA PRESS> 0.00000 -65.97516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.54994 237.45908 -640.00901 287.59288 DYNA PROP> 20.25334 -401.51773 243.91549 1.03221 98.96275 DYNA INTERN> 70.95678 112.26012 0.00000 42.89732 38.97729 DYNA EXTERN> -159.06972 -479.17061 0.00000 -266.86019 0.00000 DYNA PRESS> 0.00000 -65.97516 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 -401.81359 238.21805 -640.03164 288.51210 DYNA PROP> 21.38098 -400.00135 245.72917 1.81224 411.78414 DYNA INTERN> 81.33771 120.78363 0.00000 26.38670 38.58353 DYNA EXTERN> -168.93205 -469.18371 0.00000 -269.00745 0.00000 DYNA PRESS> 0.00000 -274.52276 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 -401.51867 231.47672 -632.99539 280.34750 DYNA PROP> 22.31724 -399.88394 239.25517 1.63474 301.15498 DYNA INTERN> 90.34967 117.12981 0.00000 30.68362 35.15196 DYNA EXTERN> -163.68960 -467.78110 0.00000 -274.83976 0.00000 DYNA PRESS> 0.00000 -200.76999 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.51867 231.47672 -632.99539 280.34750 DYNA PROP> 22.31724 -398.07674 239.25517 3.44194 301.15498 DYNA INTERN> 90.34967 117.12981 0.00000 30.68362 35.15196 DYNA EXTERN> -163.68960 -467.78110 0.00000 -274.83976 0.00000 DYNA PRESS> 0.00000 -200.76999 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 -402.18874 230.85234 -633.04108 279.59130 DYNA PROP> 21.69213 -400.10916 238.22366 2.07958 219.75853 DYNA INTERN> 89.38496 98.64649 0.00000 39.56012 35.68561 DYNA EXTERN> -158.54875 -465.62469 0.00000 -272.14483 0.00000 DYNA PRESS> 0.00000 -146.50568 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 -402.07939 245.16697 -647.24636 296.92811 DYNA PROP> 21.50598 -399.96521 252.33640 2.11418 522.61850 DYNA INTERN> 95.77888 105.07373 0.00000 34.08267 37.25110 DYNA EXTERN> -176.00130 -469.77498 0.00000 -273.65646 0.00000 DYNA PRESS> 0.00000 -348.41233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07939 245.16697 -647.24636 296.92811 DYNA PROP> 21.50598 -399.90610 252.33640 2.17329 522.61850 DYNA INTERN> 95.77888 105.07373 0.00000 34.08267 37.25110 DYNA EXTERN> -176.00130 -469.77498 0.00000 -273.65646 0.00000 DYNA PRESS> 0.00000 -348.41233 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 -402.18746 239.38857 -641.57604 289.92974 DYNA PROP> 21.79925 -399.91975 246.50819 2.26771 473.24063 DYNA INTERN> 87.59008 103.68019 0.00000 40.24237 43.63328 DYNA EXTERN> -170.56040 -474.49607 0.00000 -271.66549 0.00000 DYNA PRESS> 0.00000 -315.49376 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 -402.50017 247.09998 -649.60014 299.26923 DYNA PROP> 21.28842 -400.09730 254.25736 2.40286 595.73969 DYNA INTERN> 81.59448 114.03558 0.00000 33.77336 37.30745 DYNA EXTERN> -166.73804 -472.58942 0.00000 -276.98354 0.00000 DYNA PRESS> 0.00000 -397.15979 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> 1031800 2063.60000 -402.50017 247.09998 -649.60014 299.26923 DYNA PROP> 21.28842 -400.40497 254.25736 2.09519 595.73969 DYNA INTERN> 81.59448 114.03558 0.00000 33.77336 37.30745 DYNA EXTERN> -166.73804 -472.58942 0.00000 -276.98354 0.00000 DYNA PRESS> 0.00000 -397.15979 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 -402.73687 256.70268 -659.43955 310.89931 DYNA PROP> 20.85565 -399.92218 263.40381 2.81469 418.94883 DYNA INTERN> 84.46113 90.88120 0.00000 35.59030 32.45468 DYNA EXTERN> -158.61764 -467.56121 0.00000 -276.64800 0.00000 DYNA PRESS> 0.00000 -279.29922 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 -403.08441 245.69772 -648.78212 297.57091 DYNA PROP> 20.40318 -399.89625 251.95682 3.18816 451.96063 DYNA INTERN> 75.41205 110.45523 0.00000 37.61826 36.68090 DYNA EXTERN> -164.32775 -469.52512 0.00000 -275.09569 0.00000 DYNA PRESS> 0.00000 -301.30708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.31915 242.67949 -644.99864 293.91546 AVER PROP> 21.29525 -399.96397 249.74469 2.35519 241.51734 AVER INTERN> 82.97596 107.05315 0.00000 34.95993 37.12118 AVER EXTERN> -164.36817 -470.88233 0.00000 -271.85836 0.00000 AVER PRESS> 0.00000 -161.01156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2064.00000 0.34517 7.99822 8.22074 9.68685 FLUC PROP> 0.59091 0.09068 7.79430 0.35935 263.49522 FLUC INTERN> 6.35111 6.73309 0.00000 4.36423 4.23688 FLUC EXTERN> 6.59891 6.29868 0.00000 3.45984 0.00000 FLUC PRESS> 0.00000 175.66348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.14164848E-04 -1.14164848E-04 E AT STEP 0 : -399.90683 -399.90683 CORR. COEFFICIENT : -0.36342206 -0.36342206 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.08441 245.69772 -648.78212 297.57091 DYNA PROP> 20.40318 -403.73237 251.95682 -0.64797 451.96063 DYNA INTERN> 75.41205 110.45523 0.00000 37.61826 36.68090 DYNA EXTERN> -164.32775 -469.52512 0.00000 -275.09569 0.00000 DYNA PRESS> 0.00000 -301.30708 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 -402.07775 241.85324 -643.93099 292.91477 DYNA PROP> 21.59670 -399.79724 249.17723 2.28051 310.78850 DYNA INTERN> 90.00496 110.47688 0.00000 40.57369 34.84943 DYNA EXTERN> -166.81258 -482.92872 0.00000 -270.09465 0.00000 DYNA PRESS> 0.00000 -207.19233 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 -402.32923 249.44850 -651.77773 302.11358 DYNA PROP> 21.02816 -399.65830 256.25057 2.67093 565.51851 DYNA INTERN> 80.91189 113.48205 0.00000 35.83576 36.45176 DYNA EXTERN> -179.26749 -475.52143 0.00000 -263.67026 0.00000 DYNA PRESS> 0.00000 -377.01234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.32923 249.44850 -651.77773 302.11358 DYNA PROP> 21.02816 -400.29344 256.25057 2.03579 565.51851 DYNA INTERN> 80.91189 113.48205 0.00000 35.83576 36.45176 DYNA EXTERN> -179.26749 -475.52143 0.00000 -263.67026 0.00000 DYNA PRESS> 0.00000 -377.01234 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 -402.19304 248.53915 -650.73218 301.01225 DYNA PROP> 21.04866 -399.77979 255.55480 2.41325 124.21501 DYNA INTERN> 77.38330 105.61110 0.00000 34.83477 36.25457 DYNA EXTERN> -166.53442 -472.37958 0.00000 -265.90193 0.00000 DYNA PRESS> 0.00000 -82.81001 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 -401.61093 243.15639 -644.76732 294.49305 DYNA PROP> 21.39853 -399.84691 250.86172 1.76402 577.68696 DYNA INTERN> 80.23946 119.61876 0.00000 37.52541 33.50779 DYNA EXTERN> -164.75242 -478.82588 0.00000 -272.08045 0.00000 DYNA PRESS> 0.00000 -385.12464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61093 243.15639 -644.76732 294.49305 DYNA PROP> 21.39853 -396.92531 250.86172 4.68562 577.68696 DYNA INTERN> 80.23946 119.61876 0.00000 37.52541 33.50779 DYNA EXTERN> -164.75242 -478.82588 0.00000 -272.08045 0.00000 DYNA PRESS> 0.00000 -385.12464 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 -402.20554 235.01865 -637.22419 284.63721 DYNA PROP> 21.03319 -399.90542 242.03977 2.30013 432.17747 DYNA INTERN> 76.62150 117.65256 0.00000 34.92539 41.51948 DYNA EXTERN> -167.05221 -469.43900 0.00000 -271.45192 0.00000 DYNA PRESS> 0.00000 -288.11832 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 -402.25203 247.14344 -649.39547 299.32187 DYNA PROP> 21.02191 -399.86318 254.02415 2.38885 -189.38120 DYNA INTERN> 70.68944 111.07071 0.00000 42.92857 40.65963 DYNA EXTERN> -168.16699 -480.27648 0.00000 -266.30035 0.00000 DYNA PRESS> 0.00000 126.25413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.25203 247.14344 -649.39547 299.32187 DYNA PROP> 21.02191 -400.76624 254.02415 1.48579 -189.38120 DYNA INTERN> 70.68944 111.07071 0.00000 42.92857 40.65963 DYNA EXTERN> -168.16699 -480.27648 0.00000 -266.30035 0.00000 DYNA PRESS> 0.00000 126.25413 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 -402.50636 246.74925 -649.25561 298.84446 DYNA PROP> 20.31853 -399.82360 253.19978 2.68277 21.95216 DYNA INTERN> 78.19618 111.82310 0.00000 37.37453 28.75199 DYNA EXTERN> -172.33115 -463.81923 0.00000 -269.25103 0.00000 DYNA PRESS> 0.00000 -14.63478 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 -402.21461 240.39207 -642.60668 291.14511 DYNA PROP> 21.04833 -399.86868 247.07214 2.34593 425.84735 DYNA INTERN> 77.23380 87.06326 0.00000 50.93286 44.30582 DYNA EXTERN> -160.86740 -471.32283 0.00000 -269.95219 0.00000 DYNA PRESS> 0.00000 -283.89823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.21461 240.39207 -642.60668 291.14511 DYNA PROP> 21.04833 -400.40591 247.07214 1.80870 425.84735 DYNA INTERN> 77.23380 87.06326 0.00000 50.93286 44.30582 DYNA EXTERN> -160.86740 -471.32283 0.00000 -269.95219 0.00000 DYNA PRESS> 0.00000 -283.89823 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 -402.65429 246.23876 -648.89305 298.22619 DYNA PROP> 19.96624 -399.97763 252.27200 2.67667 343.87428 DYNA INTERN> 79.30947 102.63196 0.00000 40.25725 43.04114 DYNA EXTERN> -175.62035 -463.70783 0.00000 -274.80470 0.00000 DYNA PRESS> 0.00000 -229.24952 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 -402.29699 240.84064 -643.13763 291.68838 DYNA PROP> 20.57608 -399.79101 247.25619 2.50599 474.81889 DYNA INTERN> 87.02201 113.93007 0.00000 32.60384 33.61984 DYNA EXTERN> -160.80562 -476.64502 0.00000 -272.86276 0.00000 DYNA PRESS> 0.00000 -316.54593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.16028 245.49190 -647.65218 297.32164 AVER PROP> 21.06067 -399.84140 252.44683 2.31888 256.77162 AVER INTERN> 80.60317 105.88982 0.00000 38.23070 38.18531 AVER EXTERN> -164.90606 -476.06674 0.00000 -269.58838 0.00000 AVER PRESS> 0.00000 -171.18108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2066.00000 0.36781 9.05788 9.27878 10.97024 FLUC PROP> 0.63587 0.10356 8.87810 0.39812 283.28652 FLUC INTERN> 6.18371 7.43764 0.00000 4.56634 4.20269 FLUC EXTERN> 6.50208 7.80146 0.00000 3.82041 0.00000 FLUC PRESS> 0.00000 188.85768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.02873088E-04 -2.02873088E-04 E AT STEP 0 : -399.73987 -399.73987 CORR. COEFFICIENT : -0.56549420 -0.56549420 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.29699 240.84064 -643.13763 291.68838 DYNA PROP> 20.57608 -400.24103 247.25619 2.05596 474.81889 DYNA INTERN> 87.02201 113.93007 0.00000 32.60384 33.61984 DYNA EXTERN> -160.80562 -476.64502 0.00000 -272.86276 0.00000 DYNA PRESS> 0.00000 -316.54593 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 -402.22176 257.92411 -660.14587 312.37862 DYNA PROP> 20.03811 -399.80576 264.39809 2.41600 369.03420 DYNA INTERN> 74.34616 99.06875 0.00000 37.52305 36.00039 DYNA EXTERN> -168.31696 -473.04494 0.00000 -265.72232 0.00000 DYNA PRESS> 0.00000 -246.02280 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 -402.19226 250.67292 -652.86518 303.59652 DYNA PROP> 20.23584 -399.85718 257.09711 2.33508 235.76833 DYNA INTERN> 77.95925 101.53661 0.00000 38.26852 35.22725 DYNA EXTERN> -156.95600 -478.92253 0.00000 -269.97829 0.00000 DYNA PRESS> 0.00000 -157.17888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.19226 250.67292 -652.86518 303.59652 DYNA PROP> 20.23584 -400.71161 257.09711 1.48065 235.76833 DYNA INTERN> 77.95925 101.53661 0.00000 38.26852 35.22725 DYNA EXTERN> -156.95600 -478.92253 0.00000 -269.97829 0.00000 DYNA PRESS> 0.00000 -157.17888 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 -402.09515 245.42979 -647.52494 297.24642 DYNA PROP> 20.77092 -399.89547 252.16294 2.19968 207.08812 DYNA INTERN> 84.89996 111.57904 0.00000 35.76573 34.44909 DYNA EXTERN> -168.34137 -475.64473 0.00000 -270.23266 0.00000 DYNA PRESS> 0.00000 -138.05875 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 -402.22898 238.82454 -641.05351 289.24663 DYNA PROP> 20.34375 -400.06654 245.32988 2.16244 375.20954 DYNA INTERN> 77.54458 114.15230 0.00000 44.44057 44.21737 DYNA EXTERN> -183.65254 -464.62923 0.00000 -273.12656 0.00000 DYNA PRESS> 0.00000 -250.13970 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.22898 238.82454 -641.05351 289.24663 DYNA PROP> 20.34375 -399.55205 245.32988 2.67693 375.20954 DYNA INTERN> 77.54458 114.15230 0.00000 44.44057 44.21737 DYNA EXTERN> -183.65254 -464.62923 0.00000 -273.12656 0.00000 DYNA PRESS> 0.00000 -250.13970 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 -401.95699 239.85539 -641.81238 290.49512 DYNA PROP> 20.40671 -399.85701 246.44907 2.09998 320.75376 DYNA INTERN> 79.35888 102.97942 0.00000 42.78454 34.93649 DYNA EXTERN> -162.69054 -467.18021 0.00000 -272.00094 0.00000 DYNA PRESS> 0.00000 -213.83584 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 -401.80487 252.84952 -654.65440 306.23265 DYNA PROP> 20.12148 -399.83992 259.31505 1.96495 -572.73189 DYNA INTERN> 73.90511 110.02344 0.00000 37.06940 35.14836 DYNA EXTERN> -165.90206 -473.18229 0.00000 -271.71635 0.00000 DYNA PRESS> 0.00000 381.82126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80487 252.84952 -654.65440 306.23265 DYNA PROP> 20.12148 -400.39442 259.31505 1.41046 -572.73189 DYNA INTERN> 73.90511 110.02344 0.00000 37.06940 35.14836 DYNA EXTERN> -165.90206 -473.18229 0.00000 -271.71635 0.00000 DYNA PRESS> 0.00000 381.82126 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 -401.65536 250.04527 -651.70064 302.83636 DYNA PROP> 20.73022 -399.84719 256.69153 1.80817 307.71055 DYNA INTERN> 83.23763 110.86599 0.00000 39.18384 31.14088 DYNA EXTERN> -168.11234 -477.82561 0.00000 -270.19104 0.00000 DYNA PRESS> 0.00000 -205.14036 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 -402.30471 252.56786 -654.87257 305.89153 DYNA PROP> 19.77707 -399.78229 258.65645 2.52242 683.19009 DYNA INTERN> 76.02247 110.49448 0.00000 41.08414 28.90818 DYNA EXTERN> -172.23737 -471.48689 0.00000 -267.65758 0.00000 DYNA PRESS> 0.00000 -455.46006 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.30471 252.56786 -654.87257 305.89153 DYNA PROP> 19.77707 -399.42644 258.65645 2.87827 683.19009 DYNA INTERN> 76.02247 110.49448 0.00000 41.08414 28.90818 DYNA EXTERN> -172.23737 -471.48689 0.00000 -267.65758 0.00000 DYNA PRESS> 0.00000 -455.46006 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 -401.78483 233.58325 -635.36808 282.89877 DYNA PROP> 20.15469 -399.93856 240.29967 1.84627 377.02558 DYNA INTERN> 76.19196 114.95404 0.00000 42.47583 35.62573 DYNA EXTERN> -164.83435 -471.59074 0.00000 -268.19056 0.00000 DYNA PRESS> 0.00000 -251.35039 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 -401.50008 244.55290 -646.05298 296.18440 DYNA PROP> 20.62388 -399.78904 251.23029 1.71104 -108.54796 DYNA INTERN> 75.20366 108.98500 0.00000 49.89073 38.63092 DYNA EXTERN> -163.61848 -490.01862 0.00000 -265.12619 0.00000 DYNA PRESS> 0.00000 72.36531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.04367 246.24516 -648.28883 298.23393 AVER PROP> 20.29111 -399.88052 252.73660 2.16315 246.60558 AVER INTERN> 76.80001 109.81532 0.00000 39.80731 36.28798 AVER EXTERN> -166.05426 -474.83581 0.00000 -270.10939 0.00000 AVER PRESS> 0.00000 -164.40372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2068.00000 0.34701 8.05421 8.27175 9.75467 FLUC PROP> 0.63738 0.09480 7.87316 0.36656 305.85740 FLUC INTERN> 5.90063 7.06222 0.00000 5.14168 3.83114 FLUC EXTERN> 7.26022 6.03660 0.00000 2.34844 0.00000 FLUC PRESS> 0.00000 203.90493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.61209719E-05 1.61209719E-05 E AT STEP 0 : -399.88859 -399.88859 CORR. COEFFICIENT : 4.90917532E-02 4.90917532E-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> 1034000 2068.00000 -401.50008 244.55290 -646.05298 296.18440 DYNA PROP> 20.62388 -400.28889 251.23029 1.21119 -108.54796 DYNA INTERN> 75.20366 108.98500 0.00000 49.89073 38.63092 DYNA EXTERN> -163.61848 -490.01862 0.00000 -265.12619 0.00000 DYNA PRESS> 0.00000 72.36531 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 -401.72952 244.74764 -646.47716 296.42025 DYNA PROP> 21.02969 -399.81413 251.31100 1.91539 -27.79728 DYNA INTERN> 83.57688 95.99085 0.00000 47.58549 33.52137 DYNA EXTERN> -157.89513 -483.01637 0.00000 -266.24025 0.00000 DYNA PRESS> 0.00000 18.53152 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 -401.66299 241.29587 -642.95886 292.23972 DYNA PROP> 20.61743 -399.78547 247.63388 1.87752 31.70573 DYNA INTERN> 83.64661 105.74284 0.00000 36.06300 40.16596 DYNA EXTERN> -154.69446 -483.21455 0.00000 -270.66824 0.00000 DYNA PRESS> 0.00000 -21.13715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.66299 241.29587 -642.95886 292.23972 DYNA PROP> 20.61743 -399.47304 247.63388 2.18995 31.70573 DYNA INTERN> 83.64661 105.74284 0.00000 36.06300 40.16596 DYNA EXTERN> -154.69446 -483.21455 0.00000 -270.66824 0.00000 DYNA PRESS> 0.00000 -21.13715 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 -402.06886 250.37660 -652.44546 303.23763 DYNA PROP> 19.80338 -399.62077 256.39336 2.44809 124.46194 DYNA INTERN> 72.16718 110.10084 0.00000 43.57710 37.19548 DYNA EXTERN> -169.92580 -474.28056 0.00000 -271.27970 0.00000 DYNA PRESS> 0.00000 -82.97463 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 -402.33413 255.01028 -657.34441 308.84960 DYNA PROP> 20.14548 -399.91462 261.22279 2.41951 136.69692 DYNA INTERN> 82.26546 99.51165 0.00000 37.66414 33.22976 DYNA EXTERN> -161.67309 -476.41640 0.00000 -271.92592 0.00000 DYNA PRESS> 0.00000 -91.13128 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> 1034400 2068.80000 -402.33413 255.01028 -657.34441 308.84960 DYNA PROP> 20.14548 -400.53292 261.22279 1.80121 136.69692 DYNA INTERN> 82.26546 99.51165 0.00000 37.66414 33.22976 DYNA EXTERN> -161.67309 -476.41640 0.00000 -271.92592 0.00000 DYNA PRESS> 0.00000 -91.13128 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 -401.86084 253.72854 -655.58939 307.29726 DYNA PROP> 20.66784 -400.02158 260.37663 1.83926 -67.96387 DYNA INTERN> 78.99063 95.06638 0.00000 28.18709 34.83703 DYNA EXTERN> -158.56141 -461.81181 0.00000 -272.29730 0.00000 DYNA PRESS> 0.00000 45.30925 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 -402.40486 234.20523 -636.61009 283.65206 DYNA PROP> 19.86229 -399.84241 240.37296 2.56245 349.37427 DYNA INTERN> 74.65400 105.15310 0.00000 39.31382 36.33650 DYNA EXTERN> -157.35130 -457.91315 0.00000 -276.80307 0.00000 DYNA PRESS> 0.00000 -232.91618 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40486 234.20523 -636.61009 283.65206 DYNA PROP> 19.86229 -400.30061 240.37296 2.10425 349.37427 DYNA INTERN> 74.65400 105.15310 0.00000 39.31382 36.33650 DYNA EXTERN> -157.35130 -457.91315 0.00000 -276.80307 0.00000 DYNA PRESS> 0.00000 -232.91618 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 -402.77768 246.16227 -648.93995 298.13355 DYNA PROP> 19.37547 -399.99710 252.14582 2.78058 805.34021 DYNA INTERN> 79.43206 112.14540 0.00000 33.16313 32.32501 DYNA EXTERN> -173.87291 -452.92750 0.00000 -279.20514 0.00000 DYNA PRESS> 0.00000 -536.89347 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 -402.04888 238.75273 -640.80162 289.15966 DYNA PROP> 19.81080 -399.96548 245.25074 2.08340 -22.60192 DYNA INTERN> 73.53906 107.15587 0.00000 33.84200 45.70155 DYNA EXTERN> -157.03497 -470.74069 0.00000 -273.26444 0.00000 DYNA PRESS> 0.00000 15.06795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04888 238.75273 -640.80162 289.15966 DYNA PROP> 19.81080 -401.21715 245.25074 0.83174 -22.60192 DYNA INTERN> 73.53906 107.15587 0.00000 33.84200 45.70155 DYNA EXTERN> -157.03497 -470.74069 0.00000 -273.26444 0.00000 DYNA PRESS> 0.00000 15.06795 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 -402.31746 242.45838 -644.77583 293.64767 DYNA PROP> 19.65920 -399.73751 248.56600 2.57994 -28.42091 DYNA INTERN> 68.25869 111.35653 0.00000 40.69213 31.40226 DYNA EXTERN> -163.86232 -461.75363 0.00000 -270.86949 0.00000 DYNA PRESS> 0.00000 18.94727 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 -402.08835 242.24827 -644.33663 293.39320 DYNA PROP> 19.97750 -399.85103 248.58545 2.23733 557.51587 DYNA INTERN> 75.09667 109.05318 0.00000 38.89400 30.54733 DYNA EXTERN> -166.99298 -454.40264 0.00000 -276.53219 0.00000 DYNA PRESS> 0.00000 -371.67725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.98348 245.23524 -647.21871 297.01080 AVER PROP> 20.27099 -399.84096 251.66060 2.14251 261.48174 AVER INTERN> 76.75549 107.73641 0.00000 39.35880 35.30289 AVER EXTERN> -165.00212 -469.30320 0.00000 -272.06698 0.00000 AVER PRESS> 0.00000 -174.32116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2070.00000 0.40355 8.84739 9.05653 10.71531 FLUC PROP> 0.65793 0.11448 8.60088 0.41988 282.14866 FLUC INTERN> 6.07236 6.89691 0.00000 4.44506 4.09787 FLUC EXTERN> 6.83304 11.18360 0.00000 3.46799 0.00000 FLUC PRESS> 0.00000 188.09911 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.28749120E-04 -1.28749120E-04 E AT STEP 0 : -399.77653 -399.77653 CORR. COEFFICIENT : -0.32466901 -0.32466901 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.08835 242.24827 -644.33663 293.39320 DYNA PROP> 19.97750 -399.74225 248.58545 2.34610 557.51587 DYNA INTERN> 75.09667 109.05318 0.00000 38.89400 30.54733 DYNA EXTERN> -166.99298 -454.40264 0.00000 -276.53219 0.00000 DYNA PRESS> 0.00000 -371.67725 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 -401.64628 230.48070 -632.12698 279.14119 DYNA PROP> 20.58764 -399.80029 237.14706 1.84599 824.89862 DYNA INTERN> 76.72845 123.45422 0.00000 35.00210 37.09317 DYNA EXTERN> -167.71657 -463.07912 0.00000 -273.60923 0.00000 DYNA PRESS> 0.00000 -549.93241 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 -401.44429 247.45621 -648.90050 299.70067 DYNA PROP> 20.50395 -399.78905 254.20379 1.65523 271.39115 DYNA INTERN> 73.87420 114.88284 0.00000 36.93711 35.29792 DYNA EXTERN> -165.62991 -476.46532 0.00000 -267.79733 0.00000 DYNA PRESS> 0.00000 -180.92743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.44429 247.45621 -648.90050 299.70067 DYNA PROP> 20.50395 -400.52625 254.20379 0.91804 271.39115 DYNA INTERN> 73.87420 114.88284 0.00000 36.93711 35.29792 DYNA EXTERN> -165.62991 -476.46532 0.00000 -267.79733 0.00000 DYNA PRESS> 0.00000 -180.92743 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 -401.75644 242.22397 -643.98040 293.36377 DYNA PROP> 20.69562 -399.65839 248.66766 2.09804 70.03159 DYNA INTERN> 71.05914 111.41107 0.00000 36.36885 36.11909 DYNA EXTERN> -153.63840 -482.30533 0.00000 -262.99482 0.00000 DYNA PRESS> 0.00000 -46.68772 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 -401.14668 216.45976 -617.60644 262.16006 DYNA PROP> 21.43015 -399.59688 223.29573 1.54981 512.25715 DYNA INTERN> 83.90783 113.44541 0.00000 41.62585 42.77058 DYNA EXTERN> -171.12255 -459.43073 0.00000 -268.80282 0.00000 DYNA PRESS> 0.00000 -341.50476 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> 1035400 2070.80000 -401.14668 216.45976 -617.60644 262.16006 DYNA PROP> 21.43015 -397.73745 223.29573 3.40924 512.25715 DYNA INTERN> 83.90783 113.44541 0.00000 41.62585 42.77058 DYNA EXTERN> -171.12255 -459.43073 0.00000 -268.80282 0.00000 DYNA PRESS> 0.00000 -341.50476 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 -402.67547 254.62651 -657.30198 308.38480 DYNA PROP> 18.92373 -399.71117 260.17918 2.96431 382.85036 DYNA INTERN> 68.08372 97.30890 0.00000 39.31544 39.87549 DYNA EXTERN> -164.59820 -466.16921 0.00000 -271.11812 0.00000 DYNA PRESS> 0.00000 -255.23357 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 -402.24431 246.89415 -649.13846 299.01994 DYNA PROP> 20.17901 -399.99299 253.22963 2.25132 403.60644 DYNA INTERN> 73.54499 104.84153 0.00000 34.24020 40.04898 DYNA EXTERN> -167.10346 -462.48081 0.00000 -272.22989 0.00000 DYNA PRESS> 0.00000 -269.07096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.24431 246.89415 -649.13846 299.01994 DYNA PROP> 20.17901 -398.11489 253.22963 4.12942 403.60644 DYNA INTERN> 73.54499 104.84153 0.00000 34.24020 40.04898 DYNA EXTERN> -167.10346 -462.48081 0.00000 -272.22989 0.00000 DYNA PRESS> 0.00000 -269.07096 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 -402.30055 251.91705 -654.21760 305.10332 DYNA PROP> 20.08823 -399.99311 258.17816 2.30743 203.85207 DYNA INTERN> 74.32024 106.12043 0.00000 31.04342 33.49037 DYNA EXTERN> -166.31365 -459.61038 0.00000 -273.26803 0.00000 DYNA PRESS> 0.00000 -135.90138 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 -401.95540 245.09102 -647.04642 296.83613 DYNA PROP> 21.09188 -400.02221 251.73855 1.93320 -118.98114 DYNA INTERN> 84.97600 100.98146 0.00000 29.64807 27.73717 DYNA EXTERN> -144.08156 -477.87014 0.00000 -268.43742 0.00000 DYNA PRESS> 0.00000 79.32076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.95540 245.09102 -647.04642 296.83613 DYNA PROP> 21.09188 -398.05872 251.73855 3.89668 -118.98114 DYNA INTERN> 84.97600 100.98146 0.00000 29.64807 27.73717 DYNA EXTERN> -144.08156 -477.87014 0.00000 -268.43742 0.00000 DYNA PRESS> 0.00000 79.32076 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 -402.69630 250.03539 -652.73168 302.82438 DYNA PROP> 19.65188 -400.16110 256.08060 2.53519 275.10362 DYNA INTERN> 76.50768 111.06814 0.00000 28.26688 37.56487 DYNA EXTERN> -169.50184 -460.19088 0.00000 -276.44653 0.00000 DYNA PRESS> 0.00000 -183.40241 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 -401.89848 233.07959 -634.97807 282.28877 DYNA PROP> 21.00644 -400.10849 239.90227 1.78999 422.74476 DYNA INTERN> 78.88285 107.47071 0.00000 35.36276 35.89194 DYNA EXTERN> -168.23136 -452.26780 0.00000 -272.08718 0.00000 DYNA PRESS> 0.00000 -281.82984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.99662 243.12831 -645.12492 294.45904 AVER PROP> 20.22955 -399.87179 249.50565 2.12483 236.06901 AVER INTERN> 75.11916 107.55339 0.00000 36.44787 36.87908 AVER EXTERN> -160.77494 -469.42628 0.00000 -270.92320 0.00000 AVER PRESS> 0.00000 -157.37934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2072.00000 0.40742 8.88102 9.09953 10.75604 FLUC PROP> 0.60382 0.20466 8.68899 0.37792 252.62514 FLUC INTERN> 5.86356 7.16973 0.00000 4.68405 4.15410 FLUC EXTERN> 7.01702 8.43042 0.00000 3.03668 0.00000 FLUC PRESS> 0.00000 168.41676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.46164022E-04 -5.46164022E-04 E AT STEP 0 : -399.59843 -399.59843 CORR. COEFFICIENT : -0.77037053 -0.77037053 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89848 233.07959 -634.97807 282.28877 DYNA PROP> 21.00644 -401.57448 239.90227 0.32401 422.74476 DYNA INTERN> 78.88285 107.47071 0.00000 35.36276 35.89194 DYNA EXTERN> -168.23136 -452.26780 0.00000 -272.08718 0.00000 DYNA PRESS> 0.00000 -281.82984 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 -402.18480 245.43068 -647.61548 297.24750 DYNA PROP> 20.89850 -400.16472 252.05385 2.02007 354.13430 DYNA INTERN> 74.51666 109.28667 0.00000 37.86546 34.55192 DYNA EXTERN> -167.34286 -459.32122 0.00000 -277.17210 0.00000 DYNA PRESS> 0.00000 -236.08953 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 -401.15887 217.41226 -618.57113 263.31367 DYNA PROP> 22.06908 -400.08251 224.90801 1.07636 513.72849 DYNA INTERN> 91.69419 114.44021 0.00000 33.17212 36.14866 DYNA EXTERN> -149.50194 -469.58590 0.00000 -274.93848 0.00000 DYNA PRESS> 0.00000 -342.48566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04871 OLD TEMPERATURE - 263.3137 NEW TEMPERATURE - 289.5903 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5213938 VELOCITY : -2.94610348E-14 1.49047609E-14 1.00676411E-02 ANGULAR MOMENTUM : -120.62797 -396.28351 -5.33722045E-10 KINETIC ENERGY : 0.17824537 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -379.80453 238.76660 -618.57113 289.17646 DYNA PROP> 22.06908 -377.30704 246.26587 2.49749 516.18125 DYNA INTERN> 91.69419 114.44021 0.00000 33.17212 36.14866 DYNA EXTERN> -149.50194 -469.58590 0.00000 -274.93848 0.00000 DYNA PRESS> 0.00000 -344.12083 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 -380.81229 253.49722 -634.30951 307.01709 DYNA PROP> 21.05496 -378.27149 259.97269 2.54080 590.32972 DYNA INTERN> 85.79116 107.09630 0.00000 36.35413 32.71805 DYNA EXTERN> -149.21768 -473.00033 0.00000 -274.05114 0.00000 DYNA PRESS> 0.00000 -393.55314 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 -380.25119 244.79225 -625.04344 296.47428 DYNA PROP> 22.33537 -378.19208 252.09121 2.05911 1241.87961 DYNA INTERN> 96.16772 99.97259 0.00000 46.48292 35.44307 DYNA EXTERN> -161.91857 -465.17164 0.00000 -276.01953 0.00000 DYNA PRESS> 0.00000 -827.91974 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97835 OLD TEMPERATURE - 296.4743 NEW TEMPERATURE - 283.7774 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5201362 VELOCITY : -3.79345704E-15 2.85228979E-15 5.99359716E-04 ANGULAR MOMENTUM : -12.616948 -5.0548244 -7.79510529E-11 KINETIC ENERGY : 6.31739321E-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> 1036400 2072.80000 -390.73563 234.30780 -625.04344 283.77629 DYNA PROP> 22.33537 -388.30459 241.60322 2.43104 1240.45223 DYNA INTERN> 96.16772 99.97259 0.00000 46.48292 35.44307 DYNA EXTERN> -161.91857 -465.17164 0.00000 -276.01953 0.00000 DYNA PRESS> 0.00000 -826.96815 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 -391.54223 252.34348 -643.88571 305.61978 DYNA PROP> 20.28451 -388.59147 258.61734 2.95076 364.14236 DYNA INTERN> 76.66609 112.73408 0.00000 38.08794 28.74438 DYNA EXTERN> -157.86561 -475.75011 0.00000 -266.50247 0.00000 DYNA PRESS> 0.00000 -242.76158 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 -391.12458 250.36867 -641.49324 303.22802 DYNA PROP> 20.80612 -388.62024 257.06076 2.50434 268.89737 DYNA INTERN> 88.82122 107.41850 0.00000 30.62047 30.15748 DYNA EXTERN> -164.57533 -468.75421 0.00000 -265.18137 0.00000 DYNA PRESS> 0.00000 -179.26492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98465 OLD TEMPERATURE - 303.2280 NEW TEMPERATURE - 293.9892 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400407E-02 2.75756885E-02 -8.5146137 VELOCITY : -9.01324837E-15 1.96118598E-16 1.57307545E-03 ANGULAR MOMENTUM : -59.695769 -27.939578 7.95026486E-12 KINETIC ENERGY : 4.35172973E-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> 1036600 2073.20000 -398.76368 242.72956 -641.49324 293.97610 DYNA PROP> 20.80612 -396.53089 249.42026 2.23279 268.08871 DYNA INTERN> 88.82122 107.41850 0.00000 30.62047 30.15748 DYNA EXTERN> -164.57533 -468.75421 0.00000 -265.18137 0.00000 DYNA PRESS> 0.00000 -178.72580 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 -399.08665 246.09488 -645.18153 298.05193 DYNA PROP> 19.83768 -396.29156 252.46807 2.79509 -56.28170 DYNA INTERN> 78.89274 115.67698 0.00000 31.29090 33.22765 DYNA EXTERN> -156.33124 -481.92488 0.00000 -266.01368 0.00000 DYNA PRESS> 0.00000 37.52114 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 -398.33814 231.79433 -630.13247 280.73217 DYNA PROP> 21.48393 -396.47325 238.86881 1.86488 197.43482 DYNA INTERN> 85.27620 117.66576 0.00000 33.89001 35.14735 DYNA EXTERN> -167.34218 -464.89792 0.00000 -269.87170 0.00000 DYNA PRESS> 0.00000 -131.62321 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> 1036800 2073.60000 -398.33814 231.79433 -630.13247 280.73217 DYNA PROP> 21.48393 -396.50677 238.86881 1.83137 197.43482 DYNA INTERN> 85.27620 117.66576 0.00000 33.89001 35.14735 DYNA EXTERN> -167.34218 -464.89792 0.00000 -269.87170 0.00000 DYNA PRESS> 0.00000 -131.62321 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 -399.00478 259.41959 -658.42436 314.18983 DYNA PROP> 20.23250 -396.44931 265.96464 2.55546 331.20137 DYNA INTERN> 73.72291 118.51285 0.00000 37.73884 25.92411 DYNA EXTERN> -168.93953 -478.56949 0.00000 -266.81405 0.00000 DYNA PRESS> 0.00000 -220.80091 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 -398.83326 249.58458 -648.41784 302.27840 DYNA PROP> 20.93415 -396.44969 256.16359 2.38357 -74.25762 DYNA INTERN> 80.85571 101.73493 0.00000 38.53405 28.22125 DYNA EXTERN> -150.51412 -480.97115 0.00000 -266.27850 0.00000 DYNA PRESS> 0.00000 49.50508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -394.21490 246.66259 -640.87749 298.73950 AVER PROP> 20.83177 -391.97956 253.36739 2.23534 256.76601 AVER INTERN> 79.83973 110.71761 0.00000 35.60123 33.69363 AVER EXTERN> -160.89210 -469.53357 0.00000 -270.30401 0.00000 AVER PRESS> 0.00000 -171.17734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2074.00000 7.75947 10.87287 10.26797 13.16841 FLUC PROP> 0.68988 7.77312 10.75398 0.42070 261.85308 FLUC INTERN> 6.35607 7.04176 0.00000 3.96139 3.90506 FLUC EXTERN> 7.25065 7.40602 0.00000 4.45930 0.00000 FLUC PRESS> 0.00000 174.56872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.14413807E-03 -5.14413807E-03 E AT STEP 0 : -389.40492 -389.40492 CORR. COEFFICIENT : -0.19104080 -0.19104080 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.83326 249.58458 -648.41784 302.27840 DYNA PROP> 20.93415 -397.80253 256.16359 1.03073 -74.25762 DYNA INTERN> 80.85571 101.73493 0.00000 38.53405 28.22125 DYNA EXTERN> -150.51412 -480.97115 0.00000 -266.27850 0.00000 DYNA PRESS> 0.00000 49.50508 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 -399.36360 266.07647 -665.44008 322.25216 DYNA PROP> 19.33602 -396.43836 272.27215 2.92525 311.94343 DYNA INTERN> 68.39657 115.67343 0.00000 31.35808 31.29199 DYNA EXTERN> -160.64191 -483.96174 0.00000 -267.55649 0.00000 DYNA PRESS> 0.00000 -207.96229 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 -398.55417 223.92222 -622.47639 271.19804 DYNA PROP> 21.37570 -396.64645 230.96376 1.90772 190.82214 DYNA INTERN> 80.18655 119.69087 0.00000 42.15614 35.51824 DYNA EXTERN> -156.13963 -472.49985 0.00000 -271.38871 0.00000 DYNA PRESS> 0.00000 -127.21476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.55417 223.92222 -622.47639 271.19804 DYNA PROP> 21.37570 -398.14604 230.96376 0.40813 190.82214 DYNA INTERN> 80.18655 119.69087 0.00000 42.15614 35.51824 DYNA EXTERN> -156.13963 -472.49985 0.00000 -271.38871 0.00000 DYNA PRESS> 0.00000 -127.21476 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 -398.79374 250.23453 -649.02827 303.06557 DYNA PROP> 21.11076 -396.59703 257.13248 2.19671 274.66184 DYNA INTERN> 69.88767 120.90558 0.00000 31.22127 39.95290 DYNA EXTERN> -164.53608 -474.47211 0.00000 -271.98751 0.00000 DYNA PRESS> 0.00000 -183.10789 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 -399.27162 251.25906 -650.53068 304.30640 DYNA PROP> 20.65490 -396.65140 257.65720 2.62022 286.01192 DYNA INTERN> 73.89145 110.47819 0.00000 36.63783 34.64297 DYNA EXTERN> -157.05845 -476.16735 0.00000 -272.95531 0.00000 DYNA PRESS> 0.00000 -190.67461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.27162 251.25906 -650.53068 304.30640 DYNA PROP> 20.65490 -398.04753 257.65720 1.22410 286.01192 DYNA INTERN> 73.89145 110.47819 0.00000 36.63783 34.64297 DYNA EXTERN> -157.05845 -476.16735 0.00000 -272.95531 0.00000 DYNA PRESS> 0.00000 -190.67461 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 -398.89494 243.55976 -642.45470 294.98158 DYNA PROP> 20.02730 -396.56682 250.02638 2.32812 373.58340 DYNA INTERN> 83.48442 113.87352 0.00000 31.84687 27.14803 DYNA EXTERN> -155.51009 -472.22664 0.00000 -271.07081 0.00000 DYNA PRESS> 0.00000 -249.05560 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 -398.59025 257.67459 -656.26484 312.07641 DYNA PROP> 21.08019 -396.62237 264.61570 1.96788 473.38464 DYNA INTERN> 79.58383 101.69968 0.00000 35.29595 30.09548 DYNA EXTERN> -165.20130 -466.70155 0.00000 -271.03692 0.00000 DYNA PRESS> 0.00000 -315.58976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.59025 257.67459 -656.26484 312.07641 DYNA PROP> 21.08019 -397.41777 264.61570 1.17248 473.38464 DYNA INTERN> 79.58383 101.69968 0.00000 35.29595 30.09548 DYNA EXTERN> -165.20130 -466.70155 0.00000 -271.03692 0.00000 DYNA PRESS> 0.00000 -315.58976 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 -398.72622 247.32909 -646.05531 299.54671 DYNA PROP> 20.87060 -396.55882 254.08239 2.16741 398.74266 DYNA INTERN> 73.95025 119.11349 0.00000 39.16644 33.82027 DYNA EXTERN> -171.26663 -468.89879 0.00000 -271.94033 0.00000 DYNA PRESS> 0.00000 -265.82844 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 -398.51216 239.81458 -638.32674 290.44569 DYNA PROP> 21.53725 -396.42573 246.77292 2.08643 280.46790 DYNA INTERN> 83.47551 115.97087 0.00000 39.35437 36.41903 DYNA EXTERN> -164.45296 -480.44893 0.00000 -268.64464 0.00000 DYNA PRESS> 0.00000 -186.97860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.51216 239.81458 -638.32674 290.44569 DYNA PROP> 21.53725 -398.37857 246.77292 0.13359 280.46790 DYNA INTERN> 83.47551 115.97087 0.00000 39.35437 36.41903 DYNA EXTERN> -164.45296 -480.44893 0.00000 -268.64464 0.00000 DYNA PRESS> 0.00000 -186.97860 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 -398.90851 254.28550 -653.19401 307.97181 DYNA PROP> 20.98650 -396.48256 261.19823 2.42595 294.71102 DYNA INTERN> 90.39325 111.20543 0.00000 35.76458 27.94887 DYNA EXTERN> -168.35672 -481.08720 0.00000 -269.06222 0.00000 DYNA PRESS> 0.00000 -196.47401 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 -398.72510 248.93320 -647.65830 301.48950 DYNA PROP> 21.05130 -396.36427 255.73186 2.36083 100.84337 DYNA INTERN> 75.81971 110.82198 0.00000 39.35127 33.42787 DYNA EXTERN> -165.17675 -478.08455 0.00000 -263.81784 0.00000 DYNA PRESS> 0.00000 -67.22891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.78262 246.77620 -645.55883 298.87710 AVER PROP> 20.94331 -396.52767 253.54021 2.25495 261.62548 AVER INTERN> 80.18066 110.31052 0.00000 36.13026 33.36194 AVER EXTERN> -162.79825 -472.43356 0.00000 -270.31039 0.00000 AVER PRESS> 0.00000 -174.41699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2076.00000 0.38188 8.43609 8.66268 10.21717 FLUC PROP> 0.67509 0.09559 8.23140 0.41069 261.96083 FLUC INTERN> 6.08610 6.49521 0.00000 3.74417 4.03919 FLUC EXTERN> 6.32600 6.48290 0.00000 2.39606 0.00000 FLUC PRESS> 0.00000 174.64056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.32871921E-04 1.32871921E-04 E AT STEP 0 : -396.59417 -396.59417 CORR. COEFFICIENT : 0.40128162 0.40128162 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.72510 248.93320 -647.65830 301.48950 DYNA PROP> 21.05130 -396.44233 255.73186 2.28277 100.84337 DYNA INTERN> 75.81971 110.82198 0.00000 39.35127 33.42787 DYNA EXTERN> -165.17675 -478.08455 0.00000 -263.81784 0.00000 DYNA PRESS> 0.00000 -67.22891 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 -398.82596 240.16558 -638.99154 290.87080 DYNA PROP> 20.69442 -396.42999 247.04813 2.39597 227.37633 DYNA INTERN> 75.65202 125.65669 0.00000 31.75280 38.24425 DYNA EXTERN> -161.34320 -479.94388 0.00000 -269.01022 0.00000 DYNA PRESS> 0.00000 -151.58422 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 -398.69580 243.30165 -641.99744 294.66897 DYNA PROP> 21.24259 -396.65986 250.42411 2.03594 253.03349 DYNA INTERN> 79.09240 114.86982 0.00000 41.60758 35.77692 DYNA EXTERN> -158.37766 -482.82515 0.00000 -272.14135 0.00000 DYNA PRESS> 0.00000 -168.68900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.69580 243.30165 -641.99744 294.66897 DYNA PROP> 21.24259 -397.05244 250.42411 1.64336 253.03349 DYNA INTERN> 79.09240 114.86982 0.00000 41.60758 35.77692 DYNA EXTERN> -158.37766 -482.82515 0.00000 -272.14135 0.00000 DYNA PRESS> 0.00000 -168.68900 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 -399.07399 236.87012 -635.94411 286.87958 DYNA PROP> 20.60605 -396.33127 243.45831 2.74272 429.78361 DYNA INTERN> 81.91224 116.58262 0.00000 28.73540 33.26221 DYNA EXTERN> -151.13517 -473.07668 0.00000 -272.22473 0.00000 DYNA PRESS> 0.00000 -286.52241 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 -399.06762 257.88737 -656.95499 312.33412 DYNA PROP> 20.98958 -396.35444 264.55012 2.71319 49.20159 DYNA INTERN> 72.78399 102.11694 0.00000 36.96286 39.17834 DYNA EXTERN> -166.09133 -471.13353 0.00000 -270.77225 0.00000 DYNA PRESS> 0.00000 -32.80106 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> 1038400 2076.80000 -399.06762 257.88737 -656.95499 312.33412 DYNA PROP> 20.98958 -396.74166 264.55012 2.32596 49.20159 DYNA INTERN> 72.78399 102.11694 0.00000 36.96286 39.17834 DYNA EXTERN> -166.09133 -471.13353 0.00000 -270.77225 0.00000 DYNA PRESS> 0.00000 -32.80106 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 -399.27365 250.85205 -650.12570 303.81347 DYNA PROP> 19.90450 -396.37274 257.32294 2.90091 199.72976 DYNA INTERN> 72.49150 110.75758 0.00000 36.81394 40.00733 DYNA EXTERN> -169.38084 -469.98648 0.00000 -270.82872 0.00000 DYNA PRESS> 0.00000 -133.15317 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 -398.12441 235.16080 -633.28521 284.80938 DYNA PROP> 22.57900 -396.51254 243.04180 1.61187 592.77554 DYNA INTERN> 86.67821 119.41468 0.00000 34.36210 35.50187 DYNA EXTERN> -152.52169 -484.97651 0.00000 -271.74387 0.00000 DYNA PRESS> 0.00000 -395.18369 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.12441 235.16080 -633.28521 284.80938 DYNA PROP> 22.57900 -395.13135 243.04180 2.99306 592.77554 DYNA INTERN> 86.67821 119.41468 0.00000 34.36210 35.50187 DYNA EXTERN> -152.52169 -484.97651 0.00000 -271.74387 0.00000 DYNA PRESS> 0.00000 -395.18369 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 -398.95203 252.89785 -651.84988 306.29119 DYNA PROP> 21.16559 -396.46420 260.02344 2.48783 -113.56044 DYNA INTERN> 83.50415 104.52207 0.00000 33.14051 29.12655 DYNA EXTERN> -156.29451 -473.08434 0.00000 -272.76431 0.00000 DYNA PRESS> 0.00000 75.70696 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 -399.03724 250.14295 -649.18019 302.95465 DYNA PROP> 20.89062 -396.38449 257.08950 2.65275 76.14644 DYNA INTERN> 76.72093 119.92539 0.00000 32.46915 32.01378 DYNA EXTERN> -154.28677 -482.50523 0.00000 -273.51744 0.00000 DYNA PRESS> 0.00000 -50.76429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.03724 250.14295 -649.18019 302.95465 DYNA PROP> 20.89062 -397.80057 257.08950 1.23667 76.14644 DYNA INTERN> 76.72093 119.92539 0.00000 32.46915 32.01378 DYNA EXTERN> -154.28677 -482.50523 0.00000 -273.51744 0.00000 DYNA PRESS> 0.00000 -50.76429 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 -398.55289 256.45920 -655.01209 310.60443 DYNA PROP> 21.18383 -396.35477 263.87724 2.19812 291.87934 DYNA INTERN> 79.96235 112.21734 0.00000 30.13647 27.92804 DYNA EXTERN> -163.41092 -470.53327 0.00000 -271.31210 0.00000 DYNA PRESS> 0.00000 -194.58623 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 -397.67879 228.28429 -625.96309 276.48106 DYNA PROP> 22.13912 -396.26766 236.32586 1.41113 185.80025 DYNA INTERN> 87.96900 119.11374 0.00000 30.87251 41.83977 DYNA EXTERN> -166.76006 -467.39852 0.00000 -271.59953 0.00000 DYNA PRESS> 0.00000 -123.86683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.76305 246.17713 -644.94018 298.15154 AVER PROP> 21.40921 -396.40256 253.25888 2.36049 244.19336 AVER INTERN> 81.59320 111.50990 0.00000 35.70807 33.90893 AVER EXTERN> -160.62688 -476.43946 0.00000 -270.59394 0.00000 AVER PRESS> 0.00000 -162.79558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2078.00000 0.43885 9.04638 9.31472 10.95631 FLUC PROP> 0.72656 0.11512 8.77533 0.47139 252.95921 FLUC INTERN> 6.36398 6.86041 0.00000 5.11101 3.79274 FLUC EXTERN> 5.91425 6.04409 0.00000 2.45389 0.00000 FLUC PRESS> 0.00000 168.63947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.39867516E-04 1.39867516E-04 E AT STEP 0 : -396.47257 -396.47257 CORR. COEFFICIENT : 0.35072776 0.35072776 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.67879 228.28429 -625.96309 276.48106 DYNA PROP> 22.13912 -392.97317 236.32586 4.70563 185.80025 DYNA INTERN> 87.96900 119.11374 0.00000 30.87251 41.83977 DYNA EXTERN> -166.76006 -467.39852 0.00000 -271.59953 0.00000 DYNA PRESS> 0.00000 -123.86683 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 -398.63724 241.64562 -640.28286 292.66331 DYNA PROP> 21.50053 -396.19304 248.88698 2.44420 551.28854 DYNA INTERN> 89.68821 104.92192 0.00000 36.14132 28.29250 DYNA EXTERN> -161.24933 -468.81109 0.00000 -269.26638 0.00000 DYNA PRESS> 0.00000 -367.52569 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 -397.98688 241.10955 -639.09643 292.01406 DYNA PROP> 22.29899 -396.26079 248.85457 1.72610 183.49833 DYNA INTERN> 88.03778 111.71610 0.00000 31.11719 31.71111 DYNA EXTERN> -156.26937 -475.32460 0.00000 -270.08464 0.00000 DYNA PRESS> 0.00000 -122.33222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.98688 241.10955 -639.09643 292.01406 DYNA PROP> 22.29899 -398.40992 248.85457 -0.42304 183.49833 DYNA INTERN> 88.03778 111.71610 0.00000 31.11719 31.71111 DYNA EXTERN> -156.26937 -475.32460 0.00000 -270.08464 0.00000 DYNA PRESS> 0.00000 -122.33222 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 -398.70708 243.16922 -641.87631 294.50859 DYNA PROP> 20.96357 -396.09635 250.08698 2.61074 -57.68471 DYNA INTERN> 74.11107 111.92700 0.00000 34.93890 35.79746 DYNA EXTERN> -161.22790 -467.30415 0.00000 -270.11869 0.00000 DYNA PRESS> 0.00000 38.45647 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 -398.13414 240.74420 -638.87834 291.57158 DYNA PROP> 22.13764 -396.31612 248.40914 1.81803 481.51250 DYNA INTERN> 91.24435 108.22547 0.00000 37.92838 34.85907 DYNA EXTERN> -175.15928 -465.75270 0.00000 -270.22364 0.00000 DYNA PRESS> 0.00000 -321.00833 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> 1039400 2078.80000 -398.13414 240.74420 -638.87834 291.57158 DYNA PROP> 22.13764 -395.84986 248.40914 2.28428 481.51250 DYNA INTERN> 91.24435 108.22547 0.00000 37.92838 34.85907 DYNA EXTERN> -175.15928 -465.75270 0.00000 -270.22364 0.00000 DYNA PRESS> 0.00000 -321.00833 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 -398.60638 253.94695 -652.55332 307.56177 DYNA PROP> 21.55278 -396.21714 261.12404 2.38924 120.04269 DYNA INTERN> 79.05759 104.70879 0.00000 34.03071 36.85507 DYNA EXTERN> -168.55741 -470.28535 0.00000 -268.36272 0.00000 DYNA PRESS> 0.00000 -80.02846 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 -397.86892 237.99491 -635.86383 288.24185 DYNA PROP> 22.12170 -396.28605 245.88899 1.58288 226.42502 DYNA INTERN> 85.02088 117.66316 0.00000 34.54025 30.35264 DYNA EXTERN> -154.14813 -481.04195 0.00000 -268.25069 0.00000 DYNA PRESS> 0.00000 -150.95001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.86892 237.99491 -635.86383 288.24185 DYNA PROP> 22.12170 -394.49865 245.88899 3.37027 226.42502 DYNA INTERN> 85.02088 117.66316 0.00000 34.54025 30.35264 DYNA EXTERN> -154.14813 -481.04195 0.00000 -268.25069 0.00000 DYNA PRESS> 0.00000 -150.95001 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 -398.89522 245.34965 -644.24487 297.14937 DYNA PROP> 20.82607 -396.20977 252.24790 2.68544 338.97207 DYNA INTERN> 80.15623 114.05683 0.00000 37.26006 32.58420 DYNA EXTERN> -163.72879 -476.64593 0.00000 -267.92746 0.00000 DYNA PRESS> 0.00000 -225.98138 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 -398.35049 247.84464 -646.19513 300.17111 DYNA PROP> 22.33382 -396.44632 255.38750 1.90417 291.56773 DYNA INTERN> 83.42154 117.56479 0.00000 38.51731 32.41201 DYNA EXTERN> -169.97833 -478.15524 0.00000 -269.97721 0.00000 DYNA PRESS> 0.00000 -194.37849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.35049 247.84464 -646.19513 300.17111 DYNA PROP> 22.33382 -397.40151 255.38750 0.94897 291.56773 DYNA INTERN> 83.42154 117.56479 0.00000 38.51731 32.41201 DYNA EXTERN> -169.97833 -478.15524 0.00000 -269.97721 0.00000 DYNA PRESS> 0.00000 -194.37849 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 -400.30590 266.19863 -666.50454 322.40011 DYNA PROP> 19.49205 -396.29377 271.89955 4.01213 -199.16870 DYNA INTERN> 68.30973 98.60724 0.00000 29.77727 41.20651 DYNA EXTERN> -150.71951 -485.48099 0.00000 -268.20478 0.00000 DYNA PRESS> 0.00000 132.77914 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 -398.66158 253.65645 -652.31804 307.20995 DYNA PROP> 21.63487 -396.28296 260.68938 2.37863 284.89119 DYNA INTERN> 81.73908 115.24481 0.00000 31.14645 37.07397 DYNA EXTERN> -160.65006 -489.80697 0.00000 -267.06531 0.00000 DYNA PRESS> 0.00000 -189.92746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.63225 244.13685 -642.76911 295.68051 AVER PROP> 21.42161 -396.24273 251.30397 2.38952 248.62536 AVER INTERN> 82.22524 111.30831 0.00000 33.77594 34.12561 AVER EXTERN> -161.28357 -474.12582 0.00000 -268.79482 0.00000 AVER PRESS> 0.00000 -165.75024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2080.00000 0.45963 8.28317 8.61492 10.03196 FLUC PROP> 0.72903 0.11854 7.97392 0.49252 225.58200 FLUC INTERN> 6.60201 7.06975 0.00000 3.52052 3.87343 FLUC EXTERN> 6.57383 7.28634 0.00000 1.41406 0.00000 FLUC PRESS> 0.00000 150.38800 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.77257235E-04 -2.77257235E-04 E AT STEP 0 : -396.10397 -396.10397 CORR. COEFFICIENT : -0.67521241 -0.67521241 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.66158 253.65645 -652.31804 307.20995 DYNA PROP> 21.63487 -394.84502 260.68938 3.81657 284.89119 DYNA INTERN> 81.73908 115.24481 0.00000 31.14645 37.07397 DYNA EXTERN> -160.65006 -489.80697 0.00000 -267.06531 0.00000 DYNA PRESS> 0.00000 -189.92746 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 -398.78828 253.03110 -651.81939 306.45257 DYNA PROP> 21.30540 -396.30494 259.93378 2.48334 341.71274 DYNA INTERN> 78.03973 116.32864 0.00000 37.04375 28.88530 DYNA EXTERN> -171.68118 -472.68990 0.00000 -267.74571 0.00000 DYNA PRESS> 0.00000 -227.80849 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 -399.56884 263.91923 -663.48807 319.63947 DYNA PROP> 19.85200 -396.22261 270.02717 3.34623 335.73906 DYNA INTERN> 75.60469 104.45383 0.00000 40.34218 32.74101 DYNA EXTERN> -172.76928 -476.80896 0.00000 -267.05154 0.00000 DYNA PRESS> 0.00000 -223.82604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.56884 263.91923 -663.48807 319.63947 DYNA PROP> 19.85200 -397.42994 270.02717 2.13890 335.73906 DYNA INTERN> 75.60469 104.45383 0.00000 40.34218 32.74101 DYNA EXTERN> -172.76928 -476.80896 0.00000 -267.05154 0.00000 DYNA PRESS> 0.00000 -223.82604 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 -398.14206 252.36473 -650.50680 305.64551 DYNA PROP> 21.85536 -396.30816 259.89244 1.83390 258.58878 DYNA INTERN> 82.18134 106.91411 0.00000 29.03343 35.65588 DYNA EXTERN> -170.42138 -463.50130 0.00000 -270.36887 0.00000 DYNA PRESS> 0.00000 -172.39252 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 -398.54927 230.35162 -628.90089 278.98485 DYNA PROP> 20.93092 -396.21696 237.42711 2.33232 363.85855 DYNA INTERN> 76.16607 126.15001 0.00000 35.35037 41.55729 DYNA EXTERN> -161.52510 -474.62521 0.00000 -271.97432 0.00000 DYNA PRESS> 0.00000 -242.57237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.54927 230.35162 -628.90089 278.98485 DYNA PROP> 20.93092 -397.56529 237.42711 0.98398 363.85855 DYNA INTERN> 76.16607 126.15001 0.00000 35.35037 41.55729 DYNA EXTERN> -161.52510 -474.62521 0.00000 -271.97432 0.00000 DYNA PRESS> 0.00000 -242.57237 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 -398.63648 255.36812 -654.00460 309.28300 DYNA PROP> 20.86353 -396.25026 262.51811 2.38622 77.59581 DYNA INTERN> 75.81888 108.00855 0.00000 30.65122 30.49178 DYNA EXTERN> -146.61083 -489.17121 0.00000 -263.19300 0.00000 DYNA PRESS> 0.00000 -51.73054 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 -398.97099 248.02552 -646.99650 300.39017 DYNA PROP> 21.36831 -396.36470 254.86141 2.60629 322.22399 DYNA INTERN> 82.66861 112.06589 0.00000 38.94031 32.34570 DYNA EXTERN> -165.41536 -478.67792 0.00000 -268.92374 0.00000 DYNA PRESS> 0.00000 -214.81600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.97099 248.02552 -646.99650 300.39017 DYNA PROP> 21.36831 -395.10824 254.86141 3.86275 322.22399 DYNA INTERN> 82.66861 112.06589 0.00000 38.94031 32.34570 DYNA EXTERN> -165.41536 -478.67792 0.00000 -268.92374 0.00000 DYNA PRESS> 0.00000 -214.81600 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 -399.11838 254.43818 -653.55656 308.15672 DYNA PROP> 20.39041 -396.31692 260.95496 2.80146 297.79482 DYNA INTERN> 78.61805 110.67285 0.00000 36.87752 34.18332 DYNA EXTERN> -167.52646 -476.43141 0.00000 -269.95043 0.00000 DYNA PRESS> 0.00000 -198.52988 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 -398.62309 250.83778 -649.46086 303.79618 DYNA PROP> 21.65524 -396.34167 258.00578 2.28142 80.91095 DYNA INTERN> 83.45326 99.67374 0.00000 35.98012 35.85140 DYNA EXTERN> -164.43953 -474.01687 0.00000 -265.96300 0.00000 DYNA PRESS> 0.00000 -53.94064 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.62309 250.83778 -649.46086 303.79618 DYNA PROP> 21.65524 -395.61199 258.00578 3.01110 80.91095 DYNA INTERN> 83.45326 99.67374 0.00000 35.98012 35.85140 DYNA EXTERN> -164.43953 -474.01687 0.00000 -265.96300 0.00000 DYNA PRESS> 0.00000 -53.94064 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 -398.83106 244.95146 -643.78252 296.66710 DYNA PROP> 22.12563 -396.37560 252.29913 2.45546 295.50809 DYNA INTERN> 90.77967 105.07031 0.00000 34.26616 31.82470 DYNA EXTERN> -159.58617 -478.00093 0.00000 -268.13627 0.00000 DYNA PRESS> 0.00000 -197.00539 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 -398.63621 249.78192 -648.41812 302.51739 DYNA PROP> 21.92598 -396.19002 256.98332 2.44618 804.67713 DYNA INTERN> 91.36655 90.87319 0.00000 35.84162 34.89149 DYNA EXTERN> -163.54272 -467.53125 0.00000 -270.31700 0.00000 DYNA PRESS> 0.00000 -536.45142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.66633 246.91677 -645.58310 299.04734 AVER PROP> 21.30202 -396.31090 253.98505 2.35543 262.49029 AVER INTERN> 81.88574 109.68763 0.00000 35.48967 35.09181 AVER EXTERN> -164.48602 -475.03794 0.00000 -268.21398 0.00000 AVER PRESS> 0.00000 -174.99352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2082.00000 0.37702 7.86795 8.12624 9.52907 FLUC PROP> 0.63284 0.07485 7.63452 0.40530 258.21499 FLUC INTERN> 6.07585 7.07458 0.00000 3.51262 3.57942 FLUC EXTERN> 6.44403 6.30350 0.00000 2.03284 0.00000 FLUC PRESS> 0.00000 172.14333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.38801527E-05 -7.38801527E-05 E AT STEP 0 : -396.27392 -396.27392 CORR. COEFFICIENT : -0.28494236 -0.28494236 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.63621 249.78192 -648.41812 302.51739 DYNA PROP> 21.92598 -396.54632 256.98332 2.08989 804.67713 DYNA INTERN> 91.36655 90.87319 0.00000 35.84162 34.89149 DYNA EXTERN> -163.54272 -467.53125 0.00000 -270.31700 0.00000 DYNA PRESS> 0.00000 -536.45142 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 -398.76670 249.26369 -648.03039 301.88976 DYNA PROP> 20.74725 -396.02586 255.96600 2.74085 306.60752 DYNA INTERN> 85.41618 103.26085 0.00000 33.05526 35.60941 DYNA EXTERN> -166.46878 -472.32521 0.00000 -266.57810 0.00000 DYNA PRESS> 0.00000 -204.40501 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 -398.48466 242.37492 -640.85958 293.54660 DYNA PROP> 21.38176 -396.17860 249.63098 2.30605 309.86869 DYNA INTERN> 83.69483 107.82948 0.00000 46.29949 38.18125 DYNA EXTERN> -168.18338 -479.86378 0.00000 -268.81748 0.00000 DYNA PRESS> 0.00000 -206.57913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.48466 242.37492 -640.85958 293.54660 DYNA PROP> 21.38176 -396.66469 249.63098 1.81996 309.86869 DYNA INTERN> 83.69483 107.82948 0.00000 46.29949 38.18125 DYNA EXTERN> -168.18338 -479.86378 0.00000 -268.81748 0.00000 DYNA PRESS> 0.00000 -206.57913 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 -399.02349 255.28548 -654.30898 309.18291 DYNA PROP> 20.80272 -396.22028 261.93060 2.80322 -215.23591 DYNA INTERN> 67.44675 111.71284 0.00000 39.15578 27.60344 DYNA EXTERN> -140.97257 -493.68157 0.00000 -265.57366 0.00000 DYNA PRESS> 0.00000 143.49061 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 -398.63112 248.03391 -646.66503 300.40034 DYNA PROP> 21.42807 -396.48373 255.43489 2.14739 -164.23069 DYNA INTERN> 78.74123 112.43065 0.00000 34.27959 32.12350 DYNA EXTERN> -144.13722 -488.07584 0.00000 -272.02694 0.00000 DYNA PRESS> 0.00000 109.48712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.63112 248.03391 -646.66503 300.40034 DYNA PROP> 21.42807 -392.53380 255.43489 6.09732 -164.23069 DYNA INTERN> 78.74123 112.43065 0.00000 34.27959 32.12350 DYNA EXTERN> -144.13722 -488.07584 0.00000 -272.02694 0.00000 DYNA PRESS> 0.00000 109.48712 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 -399.91691 251.73062 -651.64753 304.87752 DYNA PROP> 19.59368 -396.47175 258.15810 3.44517 -28.67571 DYNA INTERN> 66.51565 109.74820 0.00000 31.05365 34.88351 DYNA EXTERN> -139.89916 -480.15192 0.00000 -273.79747 0.00000 DYNA PRESS> 0.00000 19.11714 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 -399.46581 266.28533 -665.75115 322.50511 DYNA PROP> 20.73923 -396.54819 273.10030 2.91763 72.11773 DYNA INTERN> 68.58851 111.62400 0.00000 25.61944 32.48563 DYNA EXTERN> -155.94255 -474.67049 0.00000 -273.45569 0.00000 DYNA PRESS> 0.00000 -48.07849 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> 1041600 2083.20000 -399.46581 266.28533 -665.75115 322.50511 DYNA PROP> 20.73923 -396.35718 273.10030 3.10863 72.11773 DYNA INTERN> 68.58851 111.62400 0.00000 25.61944 32.48563 DYNA EXTERN> -155.94255 -474.67049 0.00000 -273.45569 0.00000 DYNA PRESS> 0.00000 -48.07849 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 -399.07634 242.23418 -641.31052 293.37614 DYNA PROP> 21.77844 -396.64944 249.44763 2.42690 384.39670 DYNA INTERN> 83.45314 105.80588 0.00000 35.98472 40.08099 DYNA EXTERN> -165.60562 -463.35449 0.00000 -277.67514 0.00000 DYNA PRESS> 0.00000 -256.26446 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 -398.23791 223.41908 -621.65699 270.58868 DYNA PROP> 22.92203 -396.61071 231.45624 1.62719 623.65763 DYNA INTERN> 93.99697 106.91153 0.00000 45.01288 38.16385 DYNA EXTERN> -162.93741 -466.75118 0.00000 -276.05362 0.00000 DYNA PRESS> 0.00000 -415.77176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.23791 223.41908 -621.65699 270.58868 DYNA PROP> 22.92203 -396.94088 231.45624 1.29703 623.65763 DYNA INTERN> 93.99697 106.91153 0.00000 45.01288 38.16385 DYNA EXTERN> -162.93741 -466.75118 0.00000 -276.05362 0.00000 DYNA PRESS> 0.00000 -415.77176 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 -399.70208 251.03887 -650.74095 304.03973 DYNA PROP> 20.91140 -396.51013 257.65230 3.19195 424.68179 DYNA INTERN> 81.92784 105.46113 0.00000 30.23585 40.23694 DYNA EXTERN> -174.30393 -458.37855 0.00000 -275.92022 0.00000 DYNA PRESS> 0.00000 -283.12120 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 -398.76606 252.71967 -651.48573 306.07539 DYNA PROP> 21.88136 -396.55900 260.24432 2.20706 -77.63906 DYNA INTERN> 75.08969 114.76956 0.00000 26.33697 31.75430 DYNA EXTERN> -146.91631 -477.24883 0.00000 -275.27111 0.00000 DYNA PRESS> 0.00000 51.75937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.83131 245.39425 -644.22556 297.20338 AVER PROP> 21.43773 -396.42655 252.61026 2.40476 253.06167 AVER INTERN> 81.85329 110.22724 0.00000 35.68827 34.51461 AVER EXTERN> -159.33992 -474.62969 0.00000 -272.53935 0.00000 AVER PRESS> 0.00000 -168.70778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2084.00000 0.45976 8.72189 8.99311 10.56331 FLUC PROP> 0.67554 0.20617 8.48937 0.43934 257.71378 FLUC INTERN> 6.19950 6.69305 0.00000 5.33758 4.13751 FLUC EXTERN> 7.14907 7.96749 0.00000 4.01441 0.00000 FLUC PRESS> 0.00000 171.80919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.58318331E-04 -5.58318331E-04 E AT STEP 0 : -396.14711 -396.14711 CORR. COEFFICIENT : -0.78173651 -0.78173651 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.76606 252.71967 -651.48573 306.07539 DYNA PROP> 21.88136 -398.08982 260.24432 0.67624 -77.63906 DYNA INTERN> 75.08969 114.76956 0.00000 26.33697 31.75430 DYNA EXTERN> -146.91631 -477.24883 0.00000 -275.27111 0.00000 DYNA PRESS> 0.00000 51.75937 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 -399.26800 240.37306 -639.64106 291.12209 DYNA PROP> 21.09177 -396.40061 247.20213 2.86739 0.77291 DYNA INTERN> 69.52753 121.57068 0.00000 26.56598 38.14562 DYNA EXTERN> -161.26378 -459.26255 0.00000 -274.92454 0.00000 DYNA PRESS> 0.00000 -0.51528 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 -398.85476 245.16879 -644.02355 296.93032 DYNA PROP> 21.36649 -396.55964 252.48641 2.29513 521.98521 DYNA INTERN> 84.67894 112.45708 0.00000 34.00300 32.39943 DYNA EXTERN> -162.37003 -468.18496 0.00000 -277.00702 0.00000 DYNA PRESS> 0.00000 -347.99014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.85476 245.16879 -644.02355 296.93032 DYNA PROP> 21.36649 -396.60659 252.48641 2.24817 521.98521 DYNA INTERN> 84.67894 112.45708 0.00000 34.00300 32.39943 DYNA EXTERN> -162.37003 -468.18496 0.00000 -277.00702 0.00000 DYNA PRESS> 0.00000 -347.99014 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 -398.54204 240.48486 -639.02690 291.25748 DYNA PROP> 21.86682 -396.58713 248.13965 1.95492 784.87964 DYNA INTERN> 88.54251 115.70109 0.00000 37.94295 34.74422 DYNA EXTERN> -169.10883 -467.99677 0.00000 -278.85207 0.00000 DYNA PRESS> 0.00000 -523.25309 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 -399.03436 239.12112 -638.15548 289.60583 DYNA PROP> 20.81165 -396.34167 246.10242 2.69269 602.82144 DYNA INTERN> 85.86636 120.76730 0.00000 37.33908 31.91995 DYNA EXTERN> -168.82140 -470.60107 0.00000 -274.62571 0.00000 DYNA PRESS> 0.00000 -401.88096 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.03436 239.12112 -638.15548 289.60583 DYNA PROP> 20.81165 -396.84181 246.10242 2.19255 602.82144 DYNA INTERN> 85.86636 120.76730 0.00000 37.33908 31.91995 DYNA EXTERN> -168.82140 -470.60107 0.00000 -274.62571 0.00000 DYNA PRESS> 0.00000 -401.88096 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 -399.21919 259.47341 -658.69261 314.25502 DYNA PROP> 20.49669 -396.21061 266.17790 3.00859 249.56412 DYNA INTERN> 71.85015 119.03882 0.00000 26.42908 29.42831 DYNA EXTERN> -164.19576 -471.75207 0.00000 -269.49114 0.00000 DYNA PRESS> 0.00000 -166.37608 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 -397.96429 250.80869 -648.77298 303.76095 DYNA PROP> 21.76803 -396.13125 258.49487 1.83304 -137.34085 DYNA INTERN> 80.49839 111.91415 0.00000 32.21052 37.27699 DYNA EXTERN> -160.67578 -483.28808 0.00000 -266.70917 0.00000 DYNA PRESS> 0.00000 91.56057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.96429 250.80869 -648.77298 303.76095 DYNA PROP> 21.76803 -396.28257 258.49487 1.68172 -137.34085 DYNA INTERN> 80.49839 111.91415 0.00000 32.21052 37.27699 DYNA EXTERN> -160.67578 -483.28808 0.00000 -266.70917 0.00000 DYNA PRESS> 0.00000 91.56057 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 -398.47695 245.86773 -644.34468 297.77682 DYNA PROP> 21.02127 -396.21959 253.29728 2.25735 -233.59989 DYNA INTERN> 79.04770 130.48055 0.00000 39.85342 23.31551 DYNA EXTERN> -156.91091 -488.95631 0.00000 -271.17464 0.00000 DYNA PRESS> 0.00000 155.73326 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 -398.33202 252.03081 -650.36283 305.24109 DYNA PROP> 21.50252 -396.30612 259.69194 2.02590 508.44602 DYNA INTERN> 87.69059 108.65255 0.00000 39.58858 32.64284 DYNA EXTERN> -162.16807 -483.72656 0.00000 -273.04276 0.00000 DYNA PRESS> 0.00000 -338.96401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98267 OLD TEMPERATURE - 305.2411 NEW TEMPERATURE - 294.7540 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3589974 VELOCITY : -3.77925241E-14 -1.13138934E-14 3.13169047E-03 ANGULAR MOMENTUM : -54.519008 -704.41053 5.36928355E-10 KINETIC ENERGY : 1.72472743E-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> 1042800 2085.60000 -407.46357 242.89925 -650.36283 294.18163 DYNA PROP> 21.50252 -404.90957 250.55765 2.55400 507.28774 DYNA INTERN> 87.69059 108.65255 0.00000 39.58858 32.64284 DYNA EXTERN> -162.16807 -483.72656 0.00000 -273.04276 0.00000 DYNA PRESS> 0.00000 -338.19183 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 -406.92554 247.06067 -653.98621 299.22163 DYNA PROP> 22.68373 -405.44191 255.12553 1.48362 238.26436 DYNA INTERN> 83.96568 108.32206 0.00000 33.53771 38.65727 DYNA EXTERN> -157.83310 -491.60772 0.00000 -269.02811 0.00000 DYNA PRESS> 0.00000 -158.84291 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 -408.12526 246.50140 -654.62666 298.54427 DYNA PROP> 20.96355 -405.40826 253.28023 2.71700 52.13158 DYNA INTERN> 74.93625 113.97036 0.00000 37.13392 39.51293 DYNA EXTERN> -178.77039 -470.36751 0.00000 -271.04222 0.00000 DYNA PRESS> 0.00000 -34.75438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.58187 246.89516 -647.47703 299.02117 AVER PROP> 21.40552 -398.17333 254.11999 2.40854 263.57350 AVER INTERN> 82.22758 110.08612 0.00000 33.99356 35.62467 AVER EXTERN> -161.14601 -475.89826 0.00000 -272.36468 0.00000 AVER PRESS> 0.00000 -175.71567 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2086.00000 3.66681 8.92254 9.85269 10.80633 FLUC PROP> 0.68474 3.65390 8.69517 0.44575 263.72026 FLUC INTERN> 6.57438 7.01637 0.00000 5.02976 4.13893 FLUC EXTERN> 7.08896 8.15617 0.00000 3.15146 0.00000 FLUC PRESS> 0.00000 175.81351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.44254591E-03 -8.44254591E-03 E AT STEP 0 : -393.94784 -393.94784 CORR. COEFFICIENT : -0.66700056 -0.66700056 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.12526 246.50140 -654.62666 298.54427 DYNA PROP> 20.96355 -407.85500 253.28023 0.27026 52.13158 DYNA INTERN> 74.93625 113.97036 0.00000 37.13392 39.51293 DYNA EXTERN> -178.77039 -470.36751 0.00000 -271.04222 0.00000 DYNA PRESS> 0.00000 -34.75438 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 -407.70002 245.91804 -653.61806 297.83775 DYNA PROP> 21.22629 -405.27327 253.09092 2.42675 95.42177 DYNA INTERN> 84.18740 101.39084 0.00000 39.79316 38.22528 DYNA EXTERN> -166.88813 -484.49348 0.00000 -265.83312 0.00000 DYNA PRESS> 0.00000 -63.61451 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 -407.66548 248.65276 -656.31824 301.14985 DYNA PROP> 21.46432 -405.22984 255.68873 2.43565 163.91493 DYNA INTERN> 74.38642 110.13460 0.00000 37.74370 30.27480 DYNA EXTERN> -159.69264 -481.62483 0.00000 -267.54029 0.00000 DYNA PRESS> 0.00000 -109.27662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.66548 248.65276 -656.31824 301.14985 DYNA PROP> 21.46432 -404.28540 255.68873 3.38008 163.91493 DYNA INTERN> 74.38642 110.13460 0.00000 37.74370 30.27480 DYNA EXTERN> -159.69264 -481.62483 0.00000 -267.54029 0.00000 DYNA PRESS> 0.00000 -109.27662 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 -407.68768 235.16830 -642.85598 284.81846 DYNA PROP> 21.29197 -405.38929 242.41855 2.29839 221.92764 DYNA INTERN> 82.99550 114.94119 0.00000 45.12337 41.53107 DYNA EXTERN> -175.00691 -482.09290 0.00000 -270.34730 0.00000 DYNA PRESS> 0.00000 -147.95176 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 -406.79179 231.66523 -638.45702 280.57580 DYNA PROP> 23.09088 -405.46479 239.89070 1.32700 -69.39385 DYNA INTERN> 93.20943 103.32066 0.00000 33.21120 42.08556 DYNA EXTERN> -163.07947 -479.34932 0.00000 -267.85507 0.00000 DYNA PRESS> 0.00000 46.26256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79179 231.66523 -638.45702 280.57580 DYNA PROP> 23.09088 -403.10043 239.89070 3.69136 -69.39385 DYNA INTERN> 93.20943 103.32066 0.00000 33.21120 42.08556 DYNA EXTERN> -163.07947 -479.34932 0.00000 -267.85507 0.00000 DYNA PRESS> 0.00000 46.26256 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 -407.71947 239.68178 -647.40125 290.28486 DYNA PROP> 21.63673 -405.34552 246.87303 2.37395 6.27552 DYNA INTERN> 76.89414 119.21700 0.00000 40.00473 35.95636 DYNA EXTERN> -167.62565 -483.27607 0.00000 -268.57175 0.00000 DYNA PRESS> 0.00000 -4.18368 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 -408.01573 240.85596 -648.87169 291.70694 DYNA PROP> 20.67763 -405.10074 247.70763 2.91499 322.09325 DYNA INTERN> 75.21735 108.96311 0.00000 28.48132 37.95799 DYNA EXTERN> -166.77175 -466.25846 0.00000 -266.46125 0.00000 DYNA PRESS> 0.00000 -214.72884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.01573 240.85596 -648.87169 291.70694 DYNA PROP> 20.67763 -404.12636 247.70763 3.88937 322.09325 DYNA INTERN> 75.21735 108.96311 0.00000 28.48132 37.95799 DYNA EXTERN> -166.77175 -466.25846 0.00000 -266.46125 0.00000 DYNA PRESS> 0.00000 -214.72884 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 -407.17512 235.82246 -642.99758 285.61073 DYNA PROP> 22.53876 -405.57002 243.67531 1.60510 308.71033 DYNA INTERN> 82.12398 125.21282 0.00000 35.24684 39.96264 DYNA EXTERN> -172.31764 -481.79724 0.00000 -271.42898 0.00000 DYNA PRESS> 0.00000 -205.80689 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 -407.84185 240.57391 -648.41576 291.36534 DYNA PROP> 21.46493 -405.53707 247.68137 2.30478 78.44601 DYNA INTERN> 84.31642 104.41788 0.00000 30.75812 38.73076 DYNA EXTERN> -156.85806 -477.71745 0.00000 -272.06343 0.00000 DYNA PRESS> 0.00000 -52.29734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.84185 240.57391 -648.41576 291.36534 DYNA PROP> 21.46493 -405.78641 247.68137 2.05543 78.44601 DYNA INTERN> 84.31642 104.41788 0.00000 30.75812 38.73076 DYNA EXTERN> -156.85806 -477.71745 0.00000 -272.06343 0.00000 DYNA PRESS> 0.00000 -52.29734 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 -408.06567 246.57005 -654.63572 298.62742 DYNA PROP> 21.07271 -405.65575 253.47942 2.40991 856.66284 DYNA INTERN> 88.44645 109.70863 0.00000 34.40400 33.00739 DYNA EXTERN> -165.60712 -481.64397 0.00000 -272.95110 0.00000 DYNA PRESS> 0.00000 -571.10856 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 -407.64971 234.53573 -642.18545 284.05235 DYNA PROP> 21.59981 -405.60975 241.79425 2.03996 626.11340 DYNA INTERN> 83.36986 119.04672 0.00000 29.48036 38.17512 DYNA EXTERN> -161.15671 -477.66375 0.00000 -273.43704 0.00000 DYNA PRESS> 0.00000 -417.40893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.77666 243.77855 -651.55521 295.24656 AVER PROP> 21.45086 -405.39145 250.93566 2.38521 244.01619 AVER INTERN> 82.25112 108.57965 0.00000 35.38185 37.43682 AVER EXTERN> -165.84590 -480.29454 0.00000 -269.06420 0.00000 AVER PRESS> 0.00000 -162.67746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2088.00000 0.45686 8.65790 8.95878 10.48580 FLUC PROP> 0.76775 0.13302 8.37606 0.48837 258.01914 FLUC INTERN> 6.99475 6.93137 0.00000 4.14812 4.25553 FLUC EXTERN> 6.34221 6.90592 0.00000 2.80916 0.00000 FLUC PRESS> 0.00000 172.01276 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.68573664E-04 -2.68573664E-04 E AT STEP 0 : -405.25703 -405.25703 CORR. COEFFICIENT : -0.58283763 -0.58283763 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.64971 234.53573 -642.18545 284.05235 DYNA PROP> 21.59981 -407.75862 241.79425 -0.10890 626.11340 DYNA INTERN> 83.36986 119.04672 0.00000 29.48036 38.17512 DYNA EXTERN> -161.15671 -477.66375 0.00000 -273.43704 0.00000 DYNA PRESS> 0.00000 -417.40893 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 -407.89981 253.27812 -661.17793 306.75174 DYNA PROP> 21.57227 -405.41543 260.39184 2.48438 403.84066 DYNA INTERN> 83.18410 107.23633 0.00000 26.44415 36.01109 DYNA EXTERN> -170.93632 -471.63108 0.00000 -271.48620 0.00000 DYNA PRESS> 0.00000 -269.22711 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 -408.10700 264.67299 -672.77999 320.55237 DYNA PROP> 21.13100 -405.27900 271.41209 2.82800 185.33160 DYNA INTERN> 83.66300 94.75235 0.00000 30.67740 36.32979 DYNA EXTERN> -172.80916 -475.60398 0.00000 -269.78939 0.00000 DYNA PRESS> 0.00000 -123.55440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.10700 264.67299 -672.77999 320.55237 DYNA PROP> 21.13100 -405.58888 271.41209 2.51812 185.33160 DYNA INTERN> 83.66300 94.75235 0.00000 30.67740 36.32979 DYNA EXTERN> -172.80916 -475.60398 0.00000 -269.78939 0.00000 DYNA PRESS> 0.00000 -123.55440 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 -407.92928 260.36815 -668.29743 315.33866 DYNA PROP> 21.06163 -405.19097 267.06477 2.73830 133.81868 DYNA INTERN> 79.56610 102.32438 0.00000 31.52265 31.39775 DYNA EXTERN> -176.69273 -466.88091 0.00000 -269.53467 0.00000 DYNA PRESS> 0.00000 -89.21246 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 -407.92617 257.84054 -665.76671 312.27740 DYNA PROP> 20.36676 -405.26140 264.46932 2.66477 -118.91620 DYNA INTERN> 76.51215 102.37640 0.00000 32.81432 30.07305 DYNA EXTERN> -155.76834 -484.77107 0.00000 -267.00321 0.00000 DYNA PRESS> 0.00000 79.27747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.92617 257.84054 -665.76671 312.27740 DYNA PROP> 20.36676 -406.31513 264.46932 1.61104 -118.91620 DYNA INTERN> 76.51215 102.37640 0.00000 32.81432 30.07305 DYNA EXTERN> -155.76834 -484.77107 0.00000 -267.00321 0.00000 DYNA PRESS> 0.00000 79.27747 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 -408.01676 242.25784 -650.27460 293.40479 DYNA PROP> 20.69151 -405.33610 248.92058 2.68066 331.61105 DYNA INTERN> 74.84921 100.95882 0.00000 40.69856 40.90454 DYNA EXTERN> -162.30612 -474.69560 0.00000 -270.68401 0.00000 DYNA PRESS> 0.00000 -221.07404 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 -407.39094 233.04221 -640.43315 282.24351 DYNA PROP> 22.10483 -405.45075 240.32949 1.94019 190.68916 DYNA INTERN> 84.78679 101.10759 0.00000 41.74134 43.85184 DYNA EXTERN> -165.98763 -478.36278 0.00000 -267.57031 0.00000 DYNA PRESS> 0.00000 -127.12611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39094 233.04221 -640.43315 282.24351 DYNA PROP> 22.10483 -407.81734 240.32949 -0.42640 190.68916 DYNA INTERN> 84.78679 101.10759 0.00000 41.74134 43.85184 DYNA EXTERN> -165.98763 -478.36278 0.00000 -267.57031 0.00000 DYNA PRESS> 0.00000 -127.12611 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 -408.28450 249.36229 -657.64679 302.00918 DYNA PROP> 20.70634 -405.35852 255.79341 2.92598 100.98803 DYNA INTERN> 80.53115 106.85224 0.00000 29.55123 30.55890 DYNA EXTERN> -167.46534 -469.73648 0.00000 -267.93849 0.00000 DYNA PRESS> 0.00000 -67.32536 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 -407.18709 247.36409 -654.55117 299.58910 DYNA PROP> 22.45132 -405.50164 254.95512 1.68544 722.38517 DYNA INTERN> 91.62270 104.68694 0.00000 31.51299 29.35628 DYNA EXTERN> -162.13317 -483.92854 0.00000 -265.66837 0.00000 DYNA PRESS> 0.00000 -481.59012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.18709 247.36409 -654.55117 299.58910 DYNA PROP> 22.45132 -402.82059 254.95512 4.36650 722.38517 DYNA INTERN> 91.62270 104.68694 0.00000 31.51299 29.35628 DYNA EXTERN> -162.13317 -483.92854 0.00000 -265.66837 0.00000 DYNA PRESS> 0.00000 -481.59012 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 -407.17245 234.92439 -642.09684 284.52306 DYNA PROP> 22.08801 -405.48247 242.42048 1.68998 265.41503 DYNA INTERN> 87.03974 112.27887 0.00000 35.26920 37.55984 DYNA EXTERN> -170.13187 -472.12371 0.00000 -271.98891 0.00000 DYNA PRESS> 0.00000 -176.94335 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 -407.97051 239.91786 -647.88837 290.57078 DYNA PROP> 21.47158 -405.53579 246.86249 2.43472 323.31466 DYNA INTERN> 86.94407 113.68442 0.00000 29.18304 34.91718 DYNA EXTERN> -166.11225 -472.46174 0.00000 -274.04309 0.00000 DYNA PRESS> 0.00000 -215.54311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.70364 244.84256 -652.54619 296.53521 AVER PROP> 21.33684 -405.36205 251.86200 2.34159 248.76515 AVER INTERN> 81.57968 106.77741 0.00000 33.33105 37.07802 AVER EXTERN> -166.08456 -475.85707 0.00000 -269.37071 0.00000 AVER PRESS> 0.00000 -165.84343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2090.00000 0.40905 8.52240 8.77952 10.32170 FLUC PROP> 0.64507 0.10562 8.27995 0.43481 250.06018 FLUC INTERN> 6.42060 7.03057 0.00000 4.25002 4.54069 FLUC EXTERN> 6.54618 6.90242 0.00000 2.39001 0.00000 FLUC PRESS> 0.00000 166.70679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23658332E-04 -1.23658332E-04 E AT STEP 0 : -405.30016 -405.30016 CORR. COEFFICIENT : -0.33798497 -0.33798497 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.97051 239.91786 -647.88837 290.57078 DYNA PROP> 21.47158 -403.50839 246.86249 4.46211 323.31466 DYNA INTERN> 86.94407 113.68442 0.00000 29.18304 34.91718 DYNA EXTERN> -166.11225 -472.46174 0.00000 -274.04309 0.00000 DYNA PRESS> 0.00000 -215.54311 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 -408.28873 247.69376 -655.98248 299.98837 DYNA PROP> 21.14442 -405.65955 254.45442 2.62918 -353.89480 DYNA INTERN> 76.01675 109.81449 0.00000 35.41000 24.61024 DYNA EXTERN> -161.71684 -465.70368 0.00000 -274.41343 0.00000 DYNA PRESS> 0.00000 235.92987 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 -408.37973 246.08601 -654.46574 298.04118 DYNA PROP> 21.06159 -405.64990 252.80484 2.72983 525.90370 DYNA INTERN> 77.06493 106.38892 0.00000 29.84944 36.78726 DYNA EXTERN> -162.64427 -465.82180 0.00000 -276.09023 0.00000 DYNA PRESS> 0.00000 -350.60247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.37973 246.08601 -654.46574 298.04118 DYNA PROP> 21.06159 -406.30388 252.80484 2.07585 525.90370 DYNA INTERN> 77.06493 106.38892 0.00000 29.84944 36.78726 DYNA EXTERN> -162.64427 -465.82180 0.00000 -276.09023 0.00000 DYNA PRESS> 0.00000 -350.60247 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 -408.97535 265.25046 -674.22581 321.25175 DYNA PROP> 20.34191 -405.53653 271.45320 3.43882 559.99910 DYNA INTERN> 77.48821 96.93080 0.00000 33.26687 33.08253 DYNA EXTERN> -173.47875 -465.94773 0.00000 -275.56774 0.00000 DYNA PRESS> 0.00000 -373.33274 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 -407.56884 247.03674 -654.60559 299.19265 DYNA PROP> 22.31777 -405.59498 254.35312 1.97387 222.60075 DYNA INTERN> 84.93979 106.18151 0.00000 37.19454 40.66013 DYNA EXTERN> -162.34556 -489.53129 0.00000 -271.70470 0.00000 DYNA PRESS> 0.00000 -148.40050 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> 1045400 2090.80000 -407.56884 247.03674 -654.60559 299.19265 DYNA PROP> 22.31777 -407.33456 254.35312 0.23428 222.60075 DYNA INTERN> 84.93979 106.18151 0.00000 37.19454 40.66013 DYNA EXTERN> -162.34556 -489.53129 0.00000 -271.70470 0.00000 DYNA PRESS> 0.00000 -148.40050 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 -407.98675 242.50606 -650.49281 293.70541 DYNA PROP> 20.84824 -405.28433 249.15634 2.70242 240.29158 DYNA INTERN> 72.41462 113.75023 0.00000 36.72833 36.93740 DYNA EXTERN> -155.49891 -481.82563 0.00000 -272.99884 0.00000 DYNA PRESS> 0.00000 -160.19439 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 -407.58955 243.78396 -651.37351 295.25312 DYNA PROP> 21.36764 -405.15727 250.70095 2.43229 -58.45458 DYNA INTERN> 73.45578 112.88983 0.00000 30.27632 32.76653 DYNA EXTERN> -161.13039 -473.08538 0.00000 -266.54619 0.00000 DYNA PRESS> 0.00000 38.96972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.58955 243.78396 -651.37351 295.25312 DYNA PROP> 21.36764 -406.12722 250.70095 1.46233 -58.45458 DYNA INTERN> 73.45578 112.88983 0.00000 30.27632 32.76653 DYNA EXTERN> -161.13039 -473.08538 0.00000 -266.54619 0.00000 DYNA PRESS> 0.00000 38.96972 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 -407.28258 243.16389 -650.44646 294.50213 DYNA PROP> 22.17353 -405.29372 250.43620 1.98886 503.40368 DYNA INTERN> 88.91790 105.42292 0.00000 34.57185 34.36349 DYNA EXTERN> -168.78997 -472.37946 0.00000 -272.55320 0.00000 DYNA PRESS> 0.00000 -335.60246 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 -407.12764 232.33430 -639.46195 281.38614 DYNA PROP> 22.65245 -405.32797 239.97722 1.79968 470.14957 DYNA INTERN> 87.85320 110.15449 0.00000 32.25889 38.40442 DYNA EXTERN> -174.51855 -460.62176 0.00000 -272.99264 0.00000 DYNA PRESS> 0.00000 -313.43305 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03793 OLD TEMPERATURE - 281.3861 NEW TEMPERATURE - 303.1364 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5270213 VELOCITY : -3.38047477E-14 -1.00932501E-14 -3.50659986E-03 ANGULAR MOMENTUM : 161.85346 252.29223 5.27997322E-11 KINETIC ENERGY : 2.16239601E-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> 1045800 2091.60000 -389.28358 250.17837 -639.46195 302.99756 DYNA PROP> 22.65245 -386.73119 257.82590 2.55238 472.29842 DYNA INTERN> 87.85320 110.15449 0.00000 32.25889 38.40442 DYNA EXTERN> -174.51855 -460.62176 0.00000 -272.99264 0.00000 DYNA PRESS> 0.00000 -314.86562 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 -390.43348 259.04612 -649.47961 313.73752 DYNA PROP> 20.44498 -386.91606 265.48947 3.51743 31.77495 DYNA INTERN> 75.03498 107.77050 0.00000 38.31434 32.41164 DYNA EXTERN> -157.35041 -477.24722 0.00000 -268.41343 0.00000 DYNA PRESS> 0.00000 -21.18330 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 -389.43324 251.24266 -640.67590 304.28655 DYNA PROP> 21.55178 -386.85634 258.35973 2.57690 -269.97525 DYNA INTERN> 74.25080 111.74176 0.00000 38.39896 34.60579 DYNA EXTERN> -150.65969 -484.83440 0.00000 -264.17913 0.00000 DYNA PRESS> 0.00000 179.98350 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.12278 242.95575 -647.07852 294.25004 AVER PROP> 21.36300 -401.76010 250.04773 2.36268 241.58472 AVER INTERN> 80.91935 109.34779 0.00000 34.76572 36.24178 AVER EXTERN> -162.76643 -473.63916 0.00000 -271.94757 0.00000 AVER PRESS> 0.00000 -161.05648 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2092.00000 7.35530 9.26883 10.17662 11.22572 FLUC PROP> 0.71873 7.37791 9.06187 0.45894 263.70162 FLUC INTERN> 6.77742 6.77176 0.00000 4.52070 4.13639 FLUC EXTERN> 7.23703 6.95968 0.00000 3.14171 0.00000 FLUC PRESS> 0.00000 175.80108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80830275E-02 1.80830275E-02 E AT STEP 0 : -410.81066 -410.81066 CORR. COEFFICIENT : 0.70753362 0.70753362 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.43324 251.24266 -640.67590 304.28655 DYNA PROP> 21.55178 -387.87835 258.35973 1.55489 -269.97525 DYNA INTERN> 74.25080 111.74176 0.00000 38.39896 34.60579 DYNA EXTERN> -150.65969 -484.83440 0.00000 -264.17913 0.00000 DYNA PRESS> 0.00000 179.98350 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 -389.78318 258.27168 -648.05486 312.79956 DYNA PROP> 21.48081 -387.12339 265.25405 2.65979 385.63147 DYNA INTERN> 84.14706 109.79262 0.00000 29.71124 40.93693 DYNA EXTERN> -161.04611 -480.78745 0.00000 -270.80915 0.00000 DYNA PRESS> 0.00000 -257.08765 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 -389.64031 248.97137 -638.61168 301.53572 DYNA PROP> 20.75756 -387.13401 255.97092 2.50630 318.77013 DYNA INTERN> 82.55681 107.51822 0.00000 41.30875 38.33475 DYNA EXTERN> -162.28555 -472.76926 0.00000 -273.27539 0.00000 DYNA PRESS> 0.00000 -212.51342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99030 OLD TEMPERATURE - 301.5357 NEW TEMPERATURE - 295.7151 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5382233 VELOCITY : -7.68666215E-15 4.52231241E-15 -2.12951124E-03 ANGULAR MOMENTUM : 41.610065 -74.925304 -1.92035179E-10 KINETIC ENERGY : 7.97485292E-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> 1046200 2092.40000 -394.46015 244.15153 -638.61168 295.69829 DYNA PROP> 20.75756 -392.12377 251.14970 2.33638 318.16798 DYNA INTERN> 82.55681 107.51822 0.00000 41.30875 38.33475 DYNA EXTERN> -162.28555 -472.76926 0.00000 -273.27539 0.00000 DYNA PRESS> 0.00000 -212.11199 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 -394.43161 252.93284 -647.36444 306.33356 DYNA PROP> 21.48244 -392.34830 260.26604 2.08330 343.96772 DYNA INTERN> 95.01135 102.37111 0.00000 37.30471 30.19758 DYNA EXTERN> -160.26797 -477.95567 0.00000 -274.02556 0.00000 DYNA PRESS> 0.00000 -229.31182 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 -394.38438 253.97420 -648.35859 307.59479 DYNA PROP> 21.00685 -392.07580 261.14243 2.30858 -15.61992 DYNA INTERN> 79.67901 102.27500 0.00000 36.76050 29.40696 DYNA EXTERN> -160.61082 -466.17909 0.00000 -269.69014 0.00000 DYNA PRESS> 0.00000 10.41328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.38438 253.97420 -648.35859 307.59479 DYNA PROP> 21.00685 -390.25374 261.14243 4.13064 -15.61992 DYNA INTERN> 79.67901 102.27500 0.00000 36.76050 29.40696 DYNA EXTERN> -160.61082 -466.17909 0.00000 -269.69014 0.00000 DYNA PRESS> 0.00000 10.41328 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 -394.11478 234.44407 -628.55885 283.94133 DYNA PROP> 21.77340 -392.19531 241.85412 1.91947 418.67032 DYNA INTERN> 81.15298 114.71349 0.00000 44.43460 37.40261 DYNA EXTERN> -160.92160 -475.04931 0.00000 -270.29163 0.00000 DYNA PRESS> 0.00000 -279.11355 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 -394.14486 246.95795 -641.10282 299.09722 DYNA PROP> 21.01671 -392.23608 254.21865 1.90878 549.36944 DYNA INTERN> 80.00193 111.17052 0.00000 42.86340 40.66125 DYNA EXTERN> -170.05281 -474.06343 0.00000 -271.68367 0.00000 DYNA PRESS> 0.00000 -366.24630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98396 OLD TEMPERATURE - 299.0972 NEW TEMPERATURE - 289.5787 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5305110 VELOCITY : 1.21509565E-15 3.93916498E-15 2.39025552E-04 ANGULAR MOMENTUM : -43.694635 -191.09432 -1.49257445E-10 KINETIC ENERGY : 1.00473485E-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> 1046600 2093.20000 -402.03896 239.06385 -641.10282 289.53647 DYNA PROP> 21.01671 -399.61950 246.32218 2.41946 548.34644 DYNA INTERN> 80.00193 111.17052 0.00000 42.86340 40.66125 DYNA EXTERN> -170.05281 -474.06343 0.00000 -271.68367 0.00000 DYNA PRESS> 0.00000 -365.56429 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 -402.43158 237.80427 -640.23586 288.01096 DYNA PROP> 20.36071 -400.32182 244.58817 2.10976 523.59865 DYNA INTERN> 76.14134 108.84884 0.00000 43.39479 45.04598 DYNA EXTERN> -165.58555 -474.83566 0.00000 -273.24560 0.00000 DYNA PRESS> 0.00000 -349.06577 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 -402.27417 247.08489 -649.35906 299.25095 DYNA PROP> 20.77523 -400.34525 253.99281 1.92893 525.04995 DYNA INTERN> 79.67083 108.49493 0.00000 34.00371 34.47587 DYNA EXTERN> -161.13093 -476.28577 0.00000 -268.58771 0.00000 DYNA PRESS> 0.00000 -350.03330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.27417 247.08489 -649.35906 299.25095 DYNA PROP> 20.77523 -399.53966 253.99281 2.73451 525.04995 DYNA INTERN> 79.67083 108.49493 0.00000 34.00371 34.47587 DYNA EXTERN> -161.13093 -476.28577 0.00000 -268.58771 0.00000 DYNA PRESS> 0.00000 -350.03330 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 -402.86615 253.22478 -656.09094 306.68714 DYNA PROP> 19.81193 -400.13104 259.52554 2.73511 -40.28796 DYNA INTERN> 69.66834 109.11511 0.00000 32.36410 33.73715 DYNA EXTERN> -150.58754 -481.38756 0.00000 -269.00054 0.00000 DYNA PRESS> 0.00000 26.85864 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 -401.68642 239.39347 -641.07989 289.93568 DYNA PROP> 21.69402 -400.15007 246.73185 1.53635 15.01439 DYNA INTERN> 79.20166 115.10074 0.00000 31.38453 48.33523 DYNA EXTERN> -163.08486 -481.93565 0.00000 -270.08154 0.00000 DYNA PRESS> 0.00000 -10.00959 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.69722 248.88194 -645.57916 301.42741 AVER PROP> 21.11966 -394.39779 255.78195 2.29943 268.48561 AVER INTERN> 80.79039 108.93926 0.00000 36.28169 37.20528 AVER EXTERN> -162.28440 -475.11640 0.00000 -271.39497 0.00000 AVER PRESS> 0.00000 -178.99041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2094.00000 5.08486 8.62587 9.44101 10.44702 FLUC PROP> 0.73934 5.13925 8.43869 0.42973 260.88718 FLUC INTERN> 6.77458 7.08014 0.00000 4.16115 4.35555 FLUC EXTERN> 6.28561 6.39731 0.00000 2.01228 0.00000 FLUC PRESS> 0.00000 173.92478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.65202820E-02 -1.65202820E-02 E AT STEP 0 : -386.12939 -386.12939 CORR. COEFFICIENT : -0.92795576 -0.92795576 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.68642 239.39347 -641.07989 289.93568 DYNA PROP> 21.69402 -401.10091 246.73185 0.58550 15.01439 DYNA INTERN> 79.20166 115.10074 0.00000 31.38453 48.33523 DYNA EXTERN> -163.08486 -481.93565 0.00000 -270.08154 0.00000 DYNA PRESS> 0.00000 -10.00959 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 -401.94078 234.95780 -636.89858 284.56352 DYNA PROP> 20.86777 -399.93328 241.81281 2.00751 -135.86444 DYNA INTERN> 75.36000 117.80868 0.00000 46.91081 35.20894 DYNA EXTERN> -163.63991 -482.02193 0.00000 -266.52518 0.00000 DYNA PRESS> 0.00000 90.57630 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 -402.29825 251.57994 -653.87819 304.69503 DYNA PROP> 20.93239 -400.06008 258.15928 2.23817 251.52196 DYNA INTERN> 77.55325 111.00276 0.00000 35.60182 37.16511 DYNA EXTERN> -163.59071 -484.01347 0.00000 -267.59695 0.00000 DYNA PRESS> 0.00000 -167.68131 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> 1047200 2094.40000 -402.29825 251.57994 -653.87819 304.69503 DYNA PROP> 20.93239 -398.51147 258.15928 3.78678 251.52196 DYNA INTERN> 77.55325 111.00276 0.00000 35.60182 37.16511 DYNA EXTERN> -163.59071 -484.01347 0.00000 -267.59695 0.00000 DYNA PRESS> 0.00000 -167.68131 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 -402.33285 256.51961 -658.85246 310.67759 DYNA PROP> 20.55516 -400.07587 263.05117 2.25698 587.81180 DYNA INTERN> 79.71226 120.07043 0.00000 33.59672 32.43798 DYNA EXTERN> -168.43628 -486.18793 0.00000 -270.04564 0.00000 DYNA PRESS> 0.00000 -391.87453 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 -401.79202 230.73676 -632.52878 279.45131 DYNA PROP> 21.25252 -400.18728 237.80752 1.60474 699.44605 DYNA INTERN> 82.53466 114.38588 0.00000 37.76771 44.96666 DYNA EXTERN> -160.01585 -485.40813 0.00000 -266.75970 0.00000 DYNA PRESS> 0.00000 -466.29737 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.79202 230.73676 -632.52878 279.45131 DYNA PROP> 21.25252 -397.68193 237.80752 4.11009 699.44605 DYNA INTERN> 82.53466 114.38588 0.00000 37.76771 44.96666 DYNA EXTERN> -160.01585 -485.40813 0.00000 -266.75970 0.00000 DYNA PRESS> 0.00000 -466.29737 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 -403.39839 269.49953 -672.89792 326.39791 DYNA PROP> 18.69284 -400.03442 274.91131 3.36397 130.05396 DYNA INTERN> 59.86584 114.32108 0.00000 40.76848 32.02266 DYNA EXTERN> -165.93089 -487.24198 0.00000 -266.70310 0.00000 DYNA PRESS> 0.00000 -86.70264 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 -402.86830 255.43943 -658.30774 309.36936 DYNA PROP> 20.02613 -400.04442 261.52558 2.82388 179.76762 DYNA INTERN> 69.46702 109.87454 0.00000 36.30248 39.19856 DYNA EXTERN> -160.00290 -485.67563 0.00000 -267.47180 0.00000 DYNA PRESS> 0.00000 -119.84508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.86830 255.43943 -658.30774 309.36936 DYNA PROP> 20.02613 -400.23466 261.52558 2.63365 179.76762 DYNA INTERN> 69.46702 109.87454 0.00000 36.30248 39.19856 DYNA EXTERN> -160.00290 -485.67563 0.00000 -267.47180 0.00000 DYNA PRESS> 0.00000 -119.84508 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 -402.17027 236.49102 -638.66129 286.42044 DYNA PROP> 20.81376 -400.22314 243.43013 1.94713 361.31737 DYNA INTERN> 86.05327 117.88608 0.00000 36.99829 32.77504 DYNA EXTERN> -172.88462 -466.28485 0.00000 -273.20450 0.00000 DYNA PRESS> 0.00000 -240.87824 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 -402.51125 249.87128 -652.38253 302.62562 DYNA PROP> 20.07225 -400.02756 256.38711 2.48369 407.51101 DYNA INTERN> 74.68785 118.30023 0.00000 32.17123 37.63245 DYNA EXTERN> -169.37967 -473.12189 0.00000 -272.67272 0.00000 DYNA PRESS> 0.00000 -271.67401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.51125 249.87128 -652.38253 302.62562 DYNA PROP> 20.07225 -400.35058 256.38711 2.16067 407.51101 DYNA INTERN> 74.68785 118.30023 0.00000 32.17123 37.63245 DYNA EXTERN> -169.37967 -473.12189 0.00000 -272.67272 0.00000 DYNA PRESS> 0.00000 -271.67401 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 -402.47852 238.82236 -641.30088 289.24400 DYNA PROP> 20.68960 -400.26837 245.60204 2.21015 558.82517 DYNA INTERN> 86.79729 109.65679 0.00000 32.43316 32.68588 DYNA EXTERN> -167.60105 -456.61262 0.00000 -278.66035 0.00000 DYNA PRESS> 0.00000 -372.55011 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 -402.01547 235.31677 -637.33224 284.99828 DYNA PROP> 20.83273 -400.23840 242.46198 1.77707 694.04261 DYNA INTERN> 87.49419 118.39216 0.00000 33.57252 32.04095 DYNA EXTERN> -173.29935 -460.97718 0.00000 -274.55553 0.00000 DYNA PRESS> 0.00000 -462.69507 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.29275 246.78248 -649.07523 298.88470 AVER PROP> 20.70148 -400.07876 253.42026 2.21399 253.41865 AVER INTERN> 79.23164 109.61133 0.00000 37.46771 36.88924 AVER EXTERN> -164.46039 -478.20091 0.00000 -269.61385 0.00000 AVER PRESS> 0.00000 -168.94577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2096.00000 0.36158 8.57879 8.79699 10.39000 FLUC PROP> 0.58677 0.09061 8.34649 0.38241 291.72445 FLUC INTERN> 6.04356 6.98250 0.00000 3.81915 3.94319 FLUC EXTERN> 6.94516 8.95872 0.00000 3.42989 0.00000 FLUC PRESS> 0.00000 194.48296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.27887213E-04 -1.27887213E-04 E AT STEP 0 : -400.01475 -400.01475 CORR. COEFFICIENT : -0.40742509 -0.40742509 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.01547 235.31677 -637.33224 284.99828 DYNA PROP> 20.83273 -397.82723 242.46198 4.18824 694.04261 DYNA INTERN> 87.49419 118.39216 0.00000 33.57252 32.04095 DYNA EXTERN> -173.29935 -460.97718 0.00000 -274.55553 0.00000 DYNA PRESS> 0.00000 -462.69507 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 -402.10740 241.72676 -643.83416 292.76159 DYNA PROP> 20.90328 -400.08641 248.75389 2.02099 107.04977 DYNA INTERN> 79.97883 108.07253 0.00000 36.48950 38.27142 DYNA EXTERN> -157.87181 -478.95965 0.00000 -269.81497 0.00000 DYNA PRESS> 0.00000 -71.36651 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 -402.53735 256.29095 -658.82830 310.40066 DYNA PROP> 20.93192 -400.09632 263.00628 2.44102 -86.65850 DYNA INTERN> 77.71734 101.42493 0.00000 39.59706 30.82160 DYNA EXTERN> -163.49101 -473.64683 0.00000 -271.25139 0.00000 DYNA PRESS> 0.00000 57.77233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.53735 256.29095 -658.82830 310.40066 DYNA PROP> 20.93192 -399.69179 263.00628 2.84556 -86.65850 DYNA INTERN> 77.71734 101.42493 0.00000 39.59706 30.82160 DYNA EXTERN> -163.49101 -473.64683 0.00000 -271.25139 0.00000 DYNA PRESS> 0.00000 57.77233 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 -402.94887 257.09912 -660.04798 311.37945 DYNA PROP> 19.48291 -399.98729 263.11591 2.96158 143.42213 DYNA INTERN> 70.76371 105.19677 0.00000 38.62838 39.31376 DYNA EXTERN> -165.29786 -478.96165 0.00000 -269.69108 0.00000 DYNA PRESS> 0.00000 -95.61476 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 -402.70479 253.63645 -656.34124 307.18572 DYNA PROP> 19.91064 -400.05317 259.92743 2.65162 -402.84868 DYNA INTERN> 80.74701 102.90305 0.00000 40.41975 26.46293 DYNA EXTERN> -161.30619 -476.95252 0.00000 -268.61527 0.00000 DYNA PRESS> 0.00000 268.56579 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.70479 253.63645 -656.34124 307.18572 DYNA PROP> 19.91064 -403.76040 259.92743 -1.05560 -402.84868 DYNA INTERN> 80.74701 102.90305 0.00000 40.41975 26.46293 DYNA EXTERN> -161.30619 -476.95252 0.00000 -268.61527 0.00000 DYNA PRESS> 0.00000 268.56579 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 -402.02555 238.80674 -640.83229 289.22507 DYNA PROP> 21.00598 -399.95414 245.45319 2.07142 463.39840 DYNA INTERN> 82.12902 110.69599 0.00000 42.36128 36.66170 DYNA EXTERN> -161.52995 -486.10105 0.00000 -265.04929 0.00000 DYNA PRESS> 0.00000 -308.93227 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 -402.48069 253.12580 -655.60649 306.56726 DYNA PROP> 19.58674 -400.08297 259.36706 2.39773 134.87645 DYNA INTERN> 77.99010 109.84543 0.00000 40.51609 32.65796 DYNA EXTERN> -179.61376 -466.61798 0.00000 -270.38432 0.00000 DYNA PRESS> 0.00000 -89.91763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48069 253.12580 -655.60649 306.56726 DYNA PROP> 19.58674 -401.34624 259.36706 1.13446 134.87645 DYNA INTERN> 77.99010 109.84543 0.00000 40.51609 32.65796 DYNA EXTERN> -179.61376 -466.61798 0.00000 -270.38432 0.00000 DYNA PRESS> 0.00000 -89.91763 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 -402.00959 246.36046 -648.37005 298.37358 DYNA PROP> 20.70472 -399.94642 253.31972 2.06318 20.16328 DYNA INTERN> 73.16331 116.93912 0.00000 34.21139 32.46384 DYNA EXTERN> -169.01033 -470.22620 0.00000 -265.91119 0.00000 DYNA PRESS> 0.00000 -13.44219 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 -402.64735 248.84408 -651.49143 301.38156 DYNA PROP> 20.56767 -399.88703 255.31727 2.76032 456.06865 DYNA INTERN> 79.74566 110.74635 0.00000 30.83560 41.05690 DYNA EXTERN> -160.47075 -486.51426 0.00000 -266.89093 0.00000 DYNA PRESS> 0.00000 -304.04577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.64735 248.84408 -651.49143 301.38156 DYNA PROP> 20.56767 -399.09991 255.31727 3.54744 456.06865 DYNA INTERN> 79.74566 110.74635 0.00000 30.83560 41.05690 DYNA EXTERN> -160.47075 -486.51426 0.00000 -266.89093 0.00000 DYNA PRESS> 0.00000 -304.04577 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 -402.44399 252.38952 -654.83351 305.67553 DYNA PROP> 21.24083 -399.84328 259.17220 2.60071 -219.52779 DYNA INTERN> 90.63164 99.95553 0.00000 29.93742 33.24871 DYNA EXTERN> -163.21957 -477.80264 0.00000 -267.58459 0.00000 DYNA PRESS> 0.00000 146.35186 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 -402.65445 245.10837 -647.76282 296.85714 DYNA PROP> 20.58310 -399.96414 251.59574 2.69031 649.96520 DYNA INTERN> 77.31327 109.27458 0.00000 39.75598 44.54475 DYNA EXTERN> -177.06470 -468.75130 0.00000 -272.83539 0.00000 DYNA PRESS> 0.00000 -433.31013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.26300 245.86864 -648.13165 297.77793 AVER PROP> 20.80013 -400.01072 252.62757 2.25228 236.81093 AVER INTERN> 80.47313 109.72382 0.00000 36.42487 36.91548 AVER EXTERN> -165.76833 -476.60932 0.00000 -269.29130 0.00000 AVER PRESS> 0.00000 -157.87395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2098.00000 0.39225 8.25695 8.52020 10.00020 FLUC PROP> 0.66736 0.09087 8.01371 0.41838 247.83913 FLUC INTERN> 6.38588 7.21721 0.00000 4.87094 4.04256 FLUC EXTERN> 6.88800 6.52698 0.00000 2.70470 0.00000 FLUC PRESS> 0.00000 165.22609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.10878155E-04 2.10878155E-04 E AT STEP 0 : -400.11627 -400.11627 CORR. COEFFICIENT : 0.66991290 0.66991290 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.65445 245.10837 -647.76282 296.85714 DYNA PROP> 20.58310 -402.07712 251.59574 0.57733 649.96520 DYNA INTERN> 77.31327 109.27458 0.00000 39.75598 44.54475 DYNA EXTERN> -177.06470 -468.75130 0.00000 -272.83539 0.00000 DYNA PRESS> 0.00000 -433.31013 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 -402.73287 247.87483 -650.60770 300.20767 DYNA PROP> 20.26850 -399.94661 254.28403 2.78627 433.51373 DYNA INTERN> 80.00328 92.67408 0.00000 45.39141 33.90214 DYNA EXTERN> -164.25672 -465.71824 0.00000 -272.60364 0.00000 DYNA PRESS> 0.00000 -289.00915 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 -402.27343 238.70759 -640.98103 289.10499 DYNA PROP> 21.56510 -400.04013 245.72005 2.23330 -49.34097 DYNA INTERN> 78.48128 108.93934 0.00000 40.26827 36.25363 DYNA EXTERN> -162.64213 -469.58425 0.00000 -272.69717 0.00000 DYNA PRESS> 0.00000 32.89398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.27343 238.70759 -640.98103 289.10499 DYNA PROP> 21.56510 -399.18261 245.72005 3.09083 -49.34097 DYNA INTERN> 78.48128 108.93934 0.00000 40.26827 36.25363 DYNA EXTERN> -162.64213 -469.58425 0.00000 -272.69717 0.00000 DYNA PRESS> 0.00000 32.89398 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 -402.92474 250.92145 -653.84619 303.89751 DYNA PROP> 20.19993 -400.11148 257.39179 2.81327 571.46999 DYNA INTERN> 76.27887 116.02239 0.00000 31.51730 35.99873 DYNA EXTERN> -168.45597 -473.84166 0.00000 -271.36585 0.00000 DYNA PRESS> 0.00000 -380.97999 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 -401.67884 225.73968 -627.41852 273.39922 DYNA PROP> 21.55893 -399.96853 233.31523 1.71031 44.10879 DYNA INTERN> 88.26094 108.51681 0.00000 40.55860 34.81903 DYNA EXTERN> -149.56633 -485.37591 0.00000 -264.63166 0.00000 DYNA PRESS> 0.00000 -29.40586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.67884 225.73968 -627.41852 273.39922 DYNA PROP> 21.55893 -399.23382 233.31523 2.44502 44.10879 DYNA INTERN> 88.26094 108.51681 0.00000 40.55860 34.81903 DYNA EXTERN> -149.56633 -485.37591 0.00000 -264.63166 0.00000 DYNA PRESS> 0.00000 -29.40586 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 -402.40096 253.32854 -655.72950 306.81280 DYNA PROP> 20.40800 -400.10525 260.41461 2.29571 418.42367 DYNA INTERN> 76.26607 105.11149 0.00000 37.07550 36.08357 DYNA EXTERN> -164.23625 -480.76190 0.00000 -265.26799 0.00000 DYNA PRESS> 0.00000 -278.94911 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 -401.39844 230.06951 -631.46796 278.64319 DYNA PROP> 21.50439 -400.12639 238.03742 1.27206 301.21459 DYNA INTERN> 79.52360 115.58893 0.00000 44.60433 32.51839 DYNA EXTERN> -162.60869 -474.92864 0.00000 -266.16589 0.00000 DYNA PRESS> 0.00000 -200.80973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.39844 230.06951 -631.46796 278.64319 DYNA PROP> 21.50439 -396.84009 238.03742 4.55836 301.21459 DYNA INTERN> 79.52360 115.58893 0.00000 44.60433 32.51839 DYNA EXTERN> -162.60869 -474.92864 0.00000 -266.16589 0.00000 DYNA PRESS> 0.00000 -200.80973 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 -402.96117 256.31999 -659.28115 310.43582 DYNA PROP> 19.43752 -399.89668 262.59688 3.06449 352.55505 DYNA INTERN> 73.27221 111.95740 0.00000 35.28430 35.44134 DYNA EXTERN> -169.24578 -483.61613 0.00000 -262.37449 0.00000 DYNA PRESS> 0.00000 -235.03670 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 -402.58295 254.57463 -657.15758 308.32197 DYNA PROP> 20.47737 -400.00234 261.09576 2.58061 314.11628 DYNA INTERN> 79.45535 107.02274 0.00000 31.59237 36.76770 DYNA EXTERN> -169.35236 -479.34365 0.00000 -263.29973 0.00000 DYNA PRESS> 0.00000 -209.41085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.58295 254.57463 -657.15758 308.32197 DYNA PROP> 20.47737 -401.50593 261.09576 1.07703 314.11628 DYNA INTERN> 79.45535 107.02274 0.00000 31.59237 36.76770 DYNA EXTERN> -169.35236 -479.34365 0.00000 -263.29973 0.00000 DYNA PRESS> 0.00000 -209.41085 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 -401.88558 235.59071 -637.47629 285.33006 DYNA PROP> 21.73620 -400.07816 242.76956 1.80742 85.48726 DYNA INTERN> 85.04893 103.79786 0.00000 39.36942 36.02122 DYNA EXTERN> -160.73189 -473.68469 0.00000 -267.29714 0.00000 DYNA PRESS> 0.00000 -56.99150 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 -402.57270 250.78650 -653.35920 303.73408 DYNA PROP> 20.43547 -399.89672 257.24251 2.67598 181.20147 DYNA INTERN> 75.12307 103.04948 0.00000 46.56078 29.62209 DYNA EXTERN> -169.53321 -470.23038 0.00000 -267.95103 0.00000 DYNA PRESS> 0.00000 -120.80098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.32165 244.73934 -647.06100 296.41021 AVER PROP> 21.00881 -400.01675 251.65238 2.30491 253.89581 AVER INTERN> 80.60726 107.21073 0.00000 38.20745 36.77739 AVER EXTERN> -168.20819 -473.47569 0.00000 -268.17994 0.00000 AVER PRESS> 0.00000 -169.26387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2100.00000 0.40516 8.29239 8.57361 10.04313 FLUC PROP> 0.66839 0.07450 8.03782 0.43681 275.32275 FLUC INTERN> 6.40545 7.38809 0.00000 4.41453 4.07286 FLUC EXTERN> 6.55708 6.63328 0.00000 4.31151 0.00000 FLUC PRESS> 0.00000 183.54850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.74456888E-05 2.74456888E-05 E AT STEP 0 : -400.03048 -400.03048 CORR. COEFFICIENT : 0.10634298 0.10634298 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.57270 250.78650 -653.35920 303.73408 DYNA PROP> 20.43547 -400.27161 257.24251 2.30108 181.20147 DYNA INTERN> 75.12307 103.04948 0.00000 46.56078 29.62209 DYNA EXTERN> -169.53321 -470.23038 0.00000 -267.95103 0.00000 DYNA PRESS> 0.00000 -120.80098 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 -402.08090 255.98525 -658.06615 310.03041 DYNA PROP> 21.51373 -399.88679 262.80016 2.19411 188.80923 DYNA INTERN> 79.67486 102.14911 0.00000 37.61102 30.70531 DYNA EXTERN> -163.96962 -476.66235 0.00000 -267.57448 0.00000 DYNA PRESS> 0.00000 -125.87282 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 -402.12649 239.15986 -641.28636 289.65275 DYNA PROP> 21.63667 -399.83231 246.07127 2.29418 141.49109 DYNA INTERN> 83.99270 103.95624 0.00000 32.44368 38.24885 DYNA EXTERN> -173.06675 -455.37648 0.00000 -271.48459 0.00000 DYNA PRESS> 0.00000 -94.32739 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.12649 239.15986 -641.28636 289.65275 DYNA PROP> 21.63667 -399.96616 246.07127 2.16034 141.49109 DYNA INTERN> 83.99270 103.95624 0.00000 32.44368 38.24885 DYNA EXTERN> -173.06675 -455.37648 0.00000 -271.48459 0.00000 DYNA PRESS> 0.00000 -94.32739 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 -402.04657 226.59492 -628.64149 274.43502 DYNA PROP> 21.48246 -399.83802 233.53057 2.20855 429.05695 DYNA INTERN> 79.38440 112.01435 0.00000 35.89524 43.29017 DYNA EXTERN> -159.97595 -471.36842 0.00000 -267.88127 0.00000 DYNA PRESS> 0.00000 -286.03797 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 -402.02244 249.58345 -651.60589 302.27702 DYNA PROP> 21.32581 -399.79642 256.54336 2.22602 94.74333 DYNA INTERN> 80.20304 101.84364 0.00000 27.00317 35.97410 DYNA EXTERN> -165.04235 -467.44966 0.00000 -264.13783 0.00000 DYNA PRESS> 0.00000 -63.16222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.02244 249.58345 -651.60589 302.27702 DYNA PROP> 21.32581 -400.21816 256.54336 1.80428 94.74333 DYNA INTERN> 80.20304 101.84364 0.00000 27.00317 35.97410 DYNA EXTERN> -165.04235 -467.44966 0.00000 -264.13783 0.00000 DYNA PRESS> 0.00000 -63.16222 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 -402.38956 252.98714 -655.37670 306.39933 DYNA PROP> 21.31197 -399.88821 259.86511 2.50134 192.16172 DYNA INTERN> 83.44765 102.36363 0.00000 37.54020 31.70274 DYNA EXTERN> -172.08274 -470.35252 0.00000 -267.99566 0.00000 DYNA PRESS> 0.00000 -128.10781 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 -402.65116 243.66274 -646.31390 295.10630 DYNA PROP> 20.95657 -399.92428 250.26485 2.72688 711.48253 DYNA INTERN> 79.97183 103.44291 0.00000 39.57832 31.80336 DYNA EXTERN> -164.57188 -469.47923 0.00000 -267.05921 0.00000 DYNA PRESS> 0.00000 -474.32169 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.65116 243.66274 -646.31390 295.10630 DYNA PROP> 20.95657 -399.73491 250.26485 2.91625 711.48253 DYNA INTERN> 79.97183 103.44291 0.00000 39.57832 31.80336 DYNA EXTERN> -164.57188 -469.47923 0.00000 -267.05921 0.00000 DYNA PRESS> 0.00000 -474.32169 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 -402.00382 236.30043 -638.30425 286.18962 DYNA PROP> 21.48813 -400.26205 243.51433 1.74177 23.04603 DYNA INTERN> 78.43393 109.87799 0.00000 38.73537 39.97611 DYNA EXTERN> -163.95752 -474.14386 0.00000 -267.22627 0.00000 DYNA PRESS> 0.00000 -15.36402 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 -402.71103 255.82192 -658.53294 309.83260 DYNA PROP> 19.99723 -399.98944 262.18329 2.72159 315.29979 DYNA INTERN> 80.39943 100.21228 0.00000 36.38320 38.00043 DYNA EXTERN> -163.82038 -484.82463 0.00000 -264.88328 0.00000 DYNA PRESS> 0.00000 -210.19986 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.71103 255.82192 -658.53294 309.83260 DYNA PROP> 19.99723 -399.32037 262.18329 3.39066 315.29979 DYNA INTERN> 80.39943 100.21228 0.00000 36.38320 38.00043 DYNA EXTERN> -163.82038 -484.82463 0.00000 -264.88328 0.00000 DYNA PRESS> 0.00000 -210.19986 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 -402.42555 252.20414 -654.62969 305.45102 DYNA PROP> 20.53246 -399.92984 258.80203 2.49572 -16.44379 DYNA INTERN> 78.13082 105.32391 0.00000 34.96456 37.08937 DYNA EXTERN> -169.88032 -473.33339 0.00000 -266.92464 0.00000 DYNA PRESS> 0.00000 10.96253 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 -401.91789 237.99370 -639.91159 288.24038 DYNA PROP> 21.83587 -400.07811 245.32449 1.83978 668.80123 DYNA INTERN> 86.72582 106.72440 0.00000 39.45229 35.21978 DYNA EXTERN> -172.53092 -466.22195 0.00000 -269.28100 0.00000 DYNA PRESS> 0.00000 -445.86749 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.23910 245.41506 -647.65416 297.22858 AVER PROP> 21.13793 -399.94464 252.30115 2.29446 274.45153 AVER INTERN> 81.39348 106.20233 0.00000 35.25452 36.31760 AVER EXTERN> -168.55460 -470.79450 0.00000 -267.47301 0.00000 AVER PRESS> 0.00000 -182.96769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2102.00000 0.38445 8.47115 8.69705 10.25963 FLUC PROP> 0.63697 0.11816 8.24738 0.40265 254.51357 FLUC INTERN> 6.30255 6.28229 0.00000 4.19994 3.95787 FLUC EXTERN> 6.03414 6.85457 0.00000 1.72953 0.00000 FLUC PRESS> 0.00000 169.67571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.16612833E-04 -2.16612833E-04 E AT STEP 0 : -399.83623 -399.83623 CORR. COEFFICIENT : -0.52921193 -0.52921193 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.91789 237.99370 -639.91159 288.24038 DYNA PROP> 21.83587 -400.50390 245.32449 1.41398 668.80123 DYNA INTERN> 86.72582 106.72440 0.00000 39.45229 35.21978 DYNA EXTERN> -172.53092 -466.22195 0.00000 -269.28100 0.00000 DYNA PRESS> 0.00000 -445.86749 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 -401.88216 230.01946 -631.90162 278.58257 DYNA PROP> 21.21782 -399.86984 237.14085 2.01233 622.53674 DYNA INTERN> 88.37631 114.39210 0.00000 44.13983 40.69177 DYNA EXTERN> -176.40662 -477.97823 0.00000 -265.11679 0.00000 DYNA PRESS> 0.00000 -415.02449 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 -402.60308 265.05667 -667.65975 321.01705 DYNA PROP> 19.93945 -399.91196 271.50141 2.69112 -45.58159 DYNA INTERN> 72.62542 105.47791 0.00000 32.93201 33.02513 DYNA EXTERN> -171.38011 -471.60838 0.00000 -268.73175 0.00000 DYNA PRESS> 0.00000 30.38772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.60308 265.05667 -667.65975 321.01705 DYNA PROP> 19.93945 -400.13124 271.50141 2.47184 -45.58159 DYNA INTERN> 72.62542 105.47791 0.00000 32.93201 33.02513 DYNA EXTERN> -171.38011 -471.60838 0.00000 -268.73175 0.00000 DYNA PRESS> 0.00000 30.38772 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 -401.71946 238.87228 -640.59174 289.30445 DYNA PROP> 21.31178 -399.83289 246.10591 1.88657 17.08825 DYNA INTERN> 93.10607 103.76984 0.00000 34.58137 35.24211 DYNA EXTERN> -166.35351 -476.14595 0.00000 -264.79167 0.00000 DYNA PRESS> 0.00000 -11.39217 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 -402.05219 241.89723 -643.94942 292.96805 DYNA PROP> 21.30216 -400.10026 248.90552 1.95193 431.42001 DYNA INTERN> 82.11733 100.98728 0.00000 36.01991 39.71601 DYNA EXTERN> -156.33080 -478.03034 0.00000 -268.42882 0.00000 DYNA PRESS> 0.00000 -287.61334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05219 241.89723 -643.94942 292.96805 DYNA PROP> 21.30216 -401.49942 248.90552 0.55277 431.42001 DYNA INTERN> 82.11733 100.98728 0.00000 36.01991 39.71601 DYNA EXTERN> -156.33080 -478.03034 0.00000 -268.42882 0.00000 DYNA PRESS> 0.00000 -287.61334 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 -402.18761 253.31164 -655.49925 306.79234 DYNA PROP> 20.81882 -400.07173 260.12391 2.11589 -101.33435 DYNA INTERN> 72.89118 110.17053 0.00000 41.24966 32.66988 DYNA EXTERN> -171.60537 -472.17769 0.00000 -268.69745 0.00000 DYNA PRESS> 0.00000 67.55623 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 -402.18212 246.24441 -648.42654 298.23303 DYNA PROP> 20.97597 -400.11498 253.07526 2.06715 150.87065 DYNA INTERN> 74.35702 110.75223 0.00000 39.88929 39.09882 DYNA EXTERN> -166.45623 -473.50374 0.00000 -272.56394 0.00000 DYNA PRESS> 0.00000 -100.58043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.18212 246.24441 -648.42654 298.23303 DYNA PROP> 20.97597 -401.72156 253.07526 0.46056 150.87065 DYNA INTERN> 74.35702 110.75223 0.00000 39.88929 39.09882 DYNA EXTERN> -166.45623 -473.50374 0.00000 -272.56394 0.00000 DYNA PRESS> 0.00000 -100.58043 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 -402.53925 252.42289 -654.96214 305.71594 DYNA PROP> 20.78915 -400.08181 258.93559 2.45744 395.88414 DYNA INTERN> 81.19406 110.33866 0.00000 38.92466 29.69036 DYNA EXTERN> -167.83344 -477.45686 0.00000 -269.81958 0.00000 DYNA PRESS> 0.00000 -263.92276 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 -401.29663 231.16599 -632.46263 279.97117 DYNA PROP> 21.98120 -400.18979 238.72497 1.10684 358.56746 DYNA INTERN> 80.78769 119.32649 0.00000 43.28177 38.33334 DYNA EXTERN> -166.07884 -479.51901 0.00000 -268.59405 0.00000 DYNA PRESS> 0.00000 -239.04498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.29663 231.16599 -632.46263 279.97117 DYNA PROP> 21.98120 -399.98076 238.72497 1.31587 358.56746 DYNA INTERN> 80.78769 119.32649 0.00000 43.28177 38.33334 DYNA EXTERN> -166.07884 -479.51901 0.00000 -268.59405 0.00000 DYNA PRESS> 0.00000 -239.04498 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 -402.42830 257.41877 -659.84706 311.76658 DYNA PROP> 21.14817 -400.03443 264.01014 2.39387 156.19084 DYNA INTERN> 76.54640 97.89040 0.00000 38.41230 32.09176 DYNA EXTERN> -170.96770 -465.84153 0.00000 -267.97868 0.00000 DYNA PRESS> 0.00000 -104.12722 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 -402.35246 240.98417 -643.33662 291.86221 DYNA PROP> 21.17536 -399.91848 247.58781 2.43397 507.00107 DYNA INTERN> 88.01692 101.54776 0.00000 44.48891 36.79144 DYNA EXTERN> -171.40650 -476.57146 0.00000 -266.20370 0.00000 DYNA PRESS> 0.00000 -338.00071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.24942 246.03336 -648.28278 297.97743 AVER PROP> 20.96157 -399.99335 252.79790 2.25607 261.79415 AVER INTERN> 79.52360 107.41948 0.00000 37.70521 35.89308 AVER EXTERN> -167.00950 -473.31258 0.00000 -268.50208 0.00000 AVER PRESS> 0.00000 -174.52944 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2104.00000 0.38990 8.74729 8.98247 10.59407 FLUC PROP> 0.67974 0.08921 8.51790 0.42012 293.90226 FLUC INTERN> 6.66745 6.94731 0.00000 3.70450 4.01277 FLUC EXTERN> 7.15004 6.05055 0.00000 2.16412 0.00000 FLUC PRESS> 0.00000 195.93484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.53147242E-04 -1.53147242E-04 E AT STEP 0 : -399.91670 -399.91670 CORR. COEFFICIENT : -0.49558419 -0.49558419 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.35246 240.98417 -643.33662 291.86221 DYNA PROP> 21.17536 -398.67528 247.58781 3.67717 507.00107 DYNA INTERN> 88.01692 101.54776 0.00000 44.48891 36.79144 DYNA EXTERN> -171.40650 -476.57146 0.00000 -266.20370 0.00000 DYNA PRESS> 0.00000 -338.00071 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 -402.18959 251.65122 -653.84081 304.78136 DYNA PROP> 21.14253 -399.86136 258.36546 2.32823 -259.06846 DYNA INTERN> 75.45538 108.13286 0.00000 33.94158 37.74966 DYNA EXTERN> -174.12238 -472.77110 0.00000 -262.22681 0.00000 DYNA PRESS> 0.00000 172.71230 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 -401.91615 266.80177 -668.71792 323.13058 DYNA PROP> 20.59375 -399.62780 273.52220 2.28835 100.61132 DYNA INTERN> 70.73621 104.39698 0.00000 33.73225 37.38353 DYNA EXTERN> -173.26965 -483.34418 0.00000 -258.35307 0.00000 DYNA PRESS> 0.00000 -67.07421 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.91615 266.80177 -668.71792 323.13058 DYNA PROP> 20.59375 -399.10947 273.52220 2.80668 100.61132 DYNA INTERN> 70.73621 104.39698 0.00000 33.73225 37.38353 DYNA EXTERN> -173.26965 -483.34418 0.00000 -258.35307 0.00000 DYNA PRESS> 0.00000 -67.07421 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 -402.94592 254.28208 -657.22800 307.96767 DYNA PROP> 19.72296 -399.83899 260.27093 3.10692 298.30389 DYNA INTERN> 70.22154 101.92307 0.00000 39.05693 33.26894 DYNA EXTERN> -160.78181 -478.12199 0.00000 -262.79468 0.00000 DYNA PRESS> 0.00000 -198.86926 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 -402.24364 238.73782 -640.98146 289.14161 DYNA PROP> 21.40611 -400.11096 245.56811 2.13268 -258.12783 DYNA INTERN> 78.80878 100.16873 0.00000 43.91668 39.71032 DYNA EXTERN> -162.16786 -474.55905 0.00000 -266.85906 0.00000 DYNA PRESS> 0.00000 172.08522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.24364 238.73782 -640.98146 289.14161 DYNA PROP> 21.40611 -400.87697 245.56811 1.36667 -258.12783 DYNA INTERN> 78.80878 100.16873 0.00000 43.91668 39.71032 DYNA EXTERN> -162.16786 -474.55905 0.00000 -266.85906 0.00000 DYNA PRESS> 0.00000 172.08522 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 -402.09916 238.18886 -640.28802 288.47674 DYNA PROP> 21.18735 -400.14285 245.30634 1.95631 726.09786 DYNA INTERN> 80.16999 114.18816 0.00000 44.88648 43.70198 DYNA EXTERN> -174.42392 -481.29269 0.00000 -267.51801 0.00000 DYNA PRESS> 0.00000 -484.06524 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 -402.10784 249.83525 -651.94309 302.58199 DYNA PROP> 21.43205 -399.94948 256.96756 2.15835 265.26032 DYNA INTERN> 84.78590 109.02658 0.00000 31.91349 32.04862 DYNA EXTERN> -166.07472 -475.98117 0.00000 -267.66179 0.00000 DYNA PRESS> 0.00000 -176.84021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10784 249.83525 -651.94309 302.58199 DYNA PROP> 21.43205 -400.82156 256.96756 1.28628 265.26032 DYNA INTERN> 84.78590 109.02658 0.00000 31.91349 32.04862 DYNA EXTERN> -166.07472 -475.98117 0.00000 -267.66179 0.00000 DYNA PRESS> 0.00000 -176.84021 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 -401.65885 230.49810 -632.15695 279.16227 DYNA PROP> 21.70564 -399.87704 237.78453 1.78181 743.10844 DYNA INTERN> 88.43206 116.18027 0.00000 43.69505 32.74315 DYNA EXTERN> -175.25254 -466.85519 0.00000 -271.09975 0.00000 DYNA PRESS> 0.00000 -495.40563 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 -402.62515 236.87063 -639.49578 286.88020 DYNA PROP> 19.94406 -399.69386 243.22496 2.93129 631.34914 DYNA INTERN> 78.84485 108.94373 0.00000 34.63537 44.39354 DYNA EXTERN> -160.16667 -475.35928 0.00000 -270.78731 0.00000 DYNA PRESS> 0.00000 -420.89943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.62515 236.87063 -639.49578 286.88020 DYNA PROP> 19.94406 -399.96626 243.22496 2.65889 631.34914 DYNA INTERN> 78.84485 108.94373 0.00000 34.63537 44.39354 DYNA EXTERN> -160.16667 -475.35928 0.00000 -270.78731 0.00000 DYNA PRESS> 0.00000 -420.89943 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 -402.20128 247.68886 -649.89014 299.98244 DYNA PROP> 20.70464 -399.58067 254.28931 2.62061 -148.19662 DYNA INTERN> 79.82097 107.56851 0.00000 38.12279 30.37773 DYNA EXTERN> -168.15965 -469.59606 0.00000 -268.02442 0.00000 DYNA PRESS> 0.00000 98.79775 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 -401.50092 235.18420 -636.68513 284.83772 DYNA PROP> 22.02761 -399.73488 242.55675 1.76604 428.70902 DYNA INTERN> 86.98141 115.55272 0.00000 39.94154 34.75626 DYNA EXTERN> -163.05235 -480.50069 0.00000 -270.36401 0.00000 DYNA PRESS> 0.00000 -285.80602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.13235 244.08854 -646.22089 295.62200 AVER PROP> 21.02222 -399.85450 250.92511 2.27785 227.29232 AVER INTERN> 79.11058 107.93281 0.00000 38.02864 35.67506 AVER EXTERN> -165.96029 -474.87923 0.00000 -266.12847 0.00000 AVER PRESS> 0.00000 -151.52821 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2106.00000 0.40309 8.76706 8.96543 10.61802 FLUC PROP> 0.63134 0.15776 8.57356 0.40908 281.71571 FLUC INTERN> 5.47703 7.16719 0.00000 4.50215 3.97657 FLUC EXTERN> 7.60668 7.66881 0.00000 3.75061 0.00000 FLUC PRESS> 0.00000 187.81047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.72069983E-04 1.72069983E-04 E AT STEP 0 : -399.94062 -399.94062 CORR. COEFFICIENT : 0.31485859 0.31485859 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.50092 235.18420 -636.68513 284.83772 DYNA PROP> 22.02761 -398.96661 242.55675 2.53431 428.70902 DYNA INTERN> 86.98141 115.55272 0.00000 39.94154 34.75626 DYNA EXTERN> -163.05235 -480.50069 0.00000 -270.36401 0.00000 DYNA PRESS> 0.00000 -285.80602 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 -402.67021 250.66921 -653.33943 303.59203 DYNA PROP> 20.24507 -399.80137 257.09174 2.86885 297.88370 DYNA INTERN> 74.93880 108.37149 0.00000 42.52104 33.30356 DYNA EXTERN> -163.04418 -479.48919 0.00000 -269.94094 0.00000 DYNA PRESS> 0.00000 -198.58913 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 -401.80079 237.55288 -639.35367 287.70650 DYNA PROP> 21.89141 -399.81349 244.77040 1.98730 389.34764 DYNA INTERN> 82.84404 116.63857 0.00000 38.55960 35.39894 DYNA EXTERN> -172.07149 -470.75121 0.00000 -269.97211 0.00000 DYNA PRESS> 0.00000 -259.56509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.80079 237.55288 -639.35367 287.70650 DYNA PROP> 21.89141 -402.01200 244.77040 -0.21121 389.34764 DYNA INTERN> 82.84404 116.63857 0.00000 38.55960 35.39894 DYNA EXTERN> -172.07149 -470.75121 0.00000 -269.97211 0.00000 DYNA PRESS> 0.00000 -259.56509 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 -402.24152 238.86106 -641.10258 289.29086 DYNA PROP> 21.56930 -399.83331 245.86830 2.40821 -538.76330 DYNA INTERN> 85.11497 114.26153 0.00000 34.63135 33.20238 DYNA EXTERN> -157.12604 -486.51171 0.00000 -264.67507 0.00000 DYNA PRESS> 0.00000 359.17553 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 -402.65082 254.68217 -657.33299 308.45222 DYNA PROP> 21.02715 -399.91346 261.40058 2.73736 502.00059 DYNA INTERN> 81.38304 102.41400 0.00000 38.02467 42.64571 DYNA EXTERN> -175.58268 -477.99614 0.00000 -268.22159 0.00000 DYNA PRESS> 0.00000 -334.66706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.65082 254.68217 -657.33299 308.45222 DYNA PROP> 21.02715 -401.42661 261.40058 1.22421 502.00059 DYNA INTERN> 81.38304 102.41400 0.00000 38.02467 42.64571 DYNA EXTERN> -175.58268 -477.99614 0.00000 -268.22159 0.00000 DYNA PRESS> 0.00000 -334.66706 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 -401.77394 239.75082 -641.52476 290.36847 DYNA PROP> 22.22520 -399.89627 247.46581 1.87768 589.88802 DYNA INTERN> 87.50787 114.74889 0.00000 40.60927 35.15686 DYNA EXTERN> -167.03543 -483.75069 0.00000 -268.76154 0.00000 DYNA PRESS> 0.00000 -393.25868 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 -402.38798 251.01873 -653.40671 304.01533 DYNA PROP> 21.12363 -399.71611 257.75401 2.67187 811.06899 DYNA INTERN> 77.21036 104.69822 0.00000 42.05290 34.12764 DYNA EXTERN> -167.83157 -475.37074 0.00000 -268.29352 0.00000 DYNA PRESS> 0.00000 -540.71266 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.38798 251.01873 -653.40671 304.01533 DYNA PROP> 21.12363 -400.99699 257.75401 1.39098 811.06899 DYNA INTERN> 77.21036 104.69822 0.00000 42.05290 34.12764 DYNA EXTERN> -167.83157 -475.37074 0.00000 -268.29352 0.00000 DYNA PRESS> 0.00000 -540.71266 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 -402.69689 251.89470 -654.59159 305.07624 DYNA PROP> 20.89838 -399.71480 258.38972 2.98209 246.51493 DYNA INTERN> 78.74212 97.57929 0.00000 36.33982 39.28499 DYNA EXTERN> -175.20275 -462.80310 0.00000 -268.53194 0.00000 DYNA PRESS> 0.00000 -164.34329 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 -402.08989 238.20092 -640.29082 288.49135 DYNA PROP> 21.33778 -400.02806 245.39038 2.06183 129.58632 DYNA INTERN> 81.52203 109.28969 0.00000 42.39082 38.18762 DYNA EXTERN> -160.16406 -479.57386 0.00000 -271.94306 0.00000 DYNA PRESS> 0.00000 -86.39088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.08989 238.20092 -640.29082 288.49135 DYNA PROP> 21.33778 -399.83516 245.39038 2.25473 129.58632 DYNA INTERN> 81.52203 109.28969 0.00000 42.39082 38.18762 DYNA EXTERN> -160.16406 -479.57386 0.00000 -271.94306 0.00000 DYNA PRESS> 0.00000 -86.39088 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 -402.03407 251.09777 -653.13184 304.11107 DYNA PROP> 21.79934 -399.87940 258.29204 2.15467 -70.57227 DYNA INTERN> 85.37744 108.19051 0.00000 34.56138 33.87263 DYNA EXTERN> -168.09171 -478.19099 0.00000 -268.85109 0.00000 DYNA PRESS> 0.00000 47.04818 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 -401.60817 234.07348 -635.68165 283.49250 DYNA PROP> 22.92479 -399.97302 241.94730 1.63515 544.65014 DYNA INTERN> 89.09543 107.86344 0.00000 38.66771 38.75028 DYNA EXTERN> -175.23677 -465.22834 0.00000 -269.59341 0.00000 DYNA PRESS> 0.00000 -363.10009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.17944 244.57473 -646.75417 296.21084 AVER PROP> 21.30420 -399.83293 251.61682 2.34651 234.44347 AVER INTERN> 81.40888 106.67178 0.00000 40.33730 35.71329 AVER EXTERN> -163.81400 -478.49267 0.00000 -268.57875 0.00000 AVER PRESS> 0.00000 -156.29565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2108.00000 0.44308 9.04364 9.34029 10.95298 FLUC PROP> 0.72788 0.10474 8.77146 0.47107 250.81935 FLUC INTERN> 6.53683 6.74443 0.00000 3.93930 4.19642 FLUC EXTERN> 6.06285 6.80579 0.00000 1.92658 0.00000 FLUC PRESS> 0.00000 167.21290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.86805184E-05 -7.86805184E-05 E AT STEP 0 : -399.79355 -399.79355 CORR. COEFFICIENT : -0.21684249 -0.21684249 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.60817 234.07348 -635.68165 283.49250 DYNA PROP> 22.92479 -401.06436 241.94730 0.54381 544.65014 DYNA INTERN> 89.09543 107.86344 0.00000 38.66771 38.75028 DYNA EXTERN> -175.23677 -465.22834 0.00000 -269.59341 0.00000 DYNA PRESS> 0.00000 -363.10009 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 -402.06700 233.82218 -635.88918 283.18815 DYNA PROP> 22.11375 -399.79460 241.11734 2.27239 119.44205 DYNA INTERN> 88.48932 94.45298 0.00000 37.79638 41.84286 DYNA EXTERN> -158.02542 -470.16005 0.00000 -270.28524 0.00000 DYNA PRESS> 0.00000 -79.62804 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 -402.28373 251.92015 -654.20388 305.10706 DYNA PROP> 21.92856 -399.81484 259.03297 2.46889 513.16179 DYNA INTERN> 77.92352 98.36130 0.00000 36.78370 41.91112 DYNA EXTERN> -167.15252 -473.14212 0.00000 -268.88888 0.00000 DYNA PRESS> 0.00000 -342.10786 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.28373 251.92015 -654.20388 305.10706 DYNA PROP> 21.92856 -398.81920 259.03297 3.46452 513.16179 DYNA INTERN> 77.92352 98.36130 0.00000 36.78370 41.91112 DYNA EXTERN> -167.15252 -473.14212 0.00000 -268.88888 0.00000 DYNA PRESS> 0.00000 -342.10786 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 -402.35116 253.27751 -655.62867 306.75100 DYNA PROP> 20.97450 -399.78034 260.12858 2.57082 247.79544 DYNA INTERN> 79.22425 107.78794 0.00000 30.86742 37.70132 DYNA EXTERN> -172.77035 -468.80207 0.00000 -269.63719 0.00000 DYNA PRESS> 0.00000 -165.19696 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 -402.26556 253.03019 -655.29575 306.45147 DYNA PROP> 21.58868 -399.69630 260.13474 2.56926 478.48709 DYNA INTERN> 71.15282 106.68189 0.00000 37.59800 32.45408 DYNA EXTERN> -180.71685 -455.69226 0.00000 -266.77343 0.00000 DYNA PRESS> 0.00000 -318.99140 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98596 OLD TEMPERATURE - 306.4515 NEW TEMPERATURE - 297.9049 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8512913 VELOCITY : -4.42414263E-14 1.68691034E-15 -2.87091584E-02 ANGULAR MOMENTUM : 167.41074 371.22092 -1.95832904E-10 KINETIC ENERGY : 1.4494516 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.90655 244.38920 -655.29575 295.98614 DYNA PROP> 21.58868 -408.53799 251.49097 2.36856 477.49233 DYNA INTERN> 71.15282 106.68189 0.00000 37.59800 32.45408 DYNA EXTERN> -180.71685 -455.69226 0.00000 -266.77343 0.00000 DYNA PRESS> 0.00000 -318.32822 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 -411.35071 257.21237 -668.56308 311.51661 DYNA PROP> 20.25670 -408.26601 263.66175 3.08469 185.84405 DYNA INTERN> 75.86199 102.71166 0.00000 30.21168 29.87619 DYNA EXTERN> -168.31538 -476.82926 0.00000 -262.07995 0.00000 DYNA PRESS> 0.00000 -123.89604 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 -410.99765 239.52818 -650.52583 290.09883 DYNA PROP> 21.25533 -408.41325 246.47369 2.58440 360.42047 DYNA INTERN> 77.66689 97.51456 0.00000 32.96232 37.95271 DYNA EXTERN> -161.61853 -469.10578 0.00000 -265.89802 0.00000 DYNA PRESS> 0.00000 -240.28031 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.99765 239.52818 -650.52583 290.09883 DYNA PROP> 21.25533 -410.29487 246.47369 0.70278 360.42047 DYNA INTERN> 77.66689 97.51456 0.00000 32.96232 37.95271 DYNA EXTERN> -161.61853 -469.10578 0.00000 -265.89802 0.00000 DYNA PRESS> 0.00000 -240.28031 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 -411.07040 246.62755 -657.69795 298.69706 DYNA PROP> 21.47111 -408.59088 253.64845 2.47952 20.69281 DYNA INTERN> 82.55045 101.16991 0.00000 32.38101 35.71689 DYNA EXTERN> -171.30090 -468.69092 0.00000 -269.52438 0.00000 DYNA PRESS> 0.00000 -13.79521 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 -410.78485 237.25089 -648.03574 287.34074 DYNA PROP> 22.21754 -408.53713 244.66972 2.24772 133.54158 DYNA INTERN> 96.19868 102.80920 0.00000 32.24492 27.97335 DYNA EXTERN> -157.93305 -485.70837 0.00000 -263.62046 0.00000 DYNA PRESS> 0.00000 -89.02772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.78485 237.25089 -648.03574 287.34074 DYNA PROP> 22.21754 -409.54854 244.66972 1.23631 133.54158 DYNA INTERN> 96.19868 102.80920 0.00000 32.24492 27.97335 DYNA EXTERN> -157.93305 -485.70837 0.00000 -263.62046 0.00000 DYNA PRESS> 0.00000 -89.02772 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 -410.44249 229.96189 -640.40439 278.51285 DYNA PROP> 22.61592 -408.58909 237.79677 1.85340 283.35968 DYNA INTERN> 83.68655 118.48805 0.00000 33.35431 28.28748 DYNA EXTERN> -160.30403 -476.66727 0.00000 -267.24947 0.00000 DYNA PRESS> 0.00000 -188.90646 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 -410.46172 234.98164 -645.44335 284.59239 DYNA PROP> 22.03006 -408.50927 242.48136 1.95244 290.38368 DYNA INTERN> 87.19077 109.16821 0.00000 38.79564 31.85444 DYNA EXTERN> -163.08906 -482.34182 0.00000 -267.02155 0.00000 DYNA PRESS> 0.00000 -193.58912 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.39775 244.10539 -651.50313 295.64240 AVER PROP> 21.47930 -405.01094 251.26358 2.38681 267.69966 AVER INTERN> 80.43181 107.23702 0.00000 33.98923 34.78165 AVER EXTERN> -167.83130 -472.51129 0.00000 -267.60025 0.00000 AVER PRESS> 0.00000 -178.46644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2110.00000 4.24569 9.45074 8.84333 11.44603 FLUC PROP> 0.66349 4.21545 9.18898 0.44462 239.69042 FLUC INTERN> 6.08429 6.85452 0.00000 3.98725 4.43064 FLUC EXTERN> 8.00658 6.65697 0.00000 2.60746 0.00000 FLUC PRESS> 0.00000 159.79361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.23904079E-02 -1.23904079E-02 E AT STEP 0 : -398.80954 -398.80954 CORR. COEFFICIENT : -0.84849741 -0.84849741 VELOCITIES HAVE BEEN SCALED - 1.04159 OLD TEMPERATURE - 284.5924 NEW TEMPERATURE - 308.7552 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8309741 VELOCITY : 1.52665055E-15 -2.35140296E-15 9.80085716E-04 ANGULAR MOMENTUM : 27.279017 -140.57647 -4.25994307E-11 KINETIC ENERGY : 1.68923833E-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> 1055000 2110.00000 -390.53008 254.91327 -645.44335 308.73212 DYNA PROP> 22.03006 -388.02341 262.41817 2.50667 292.60659 DYNA INTERN> 87.19077 109.16821 0.00000 38.79564 31.85444 DYNA EXTERN> -163.08906 -482.34182 0.00000 -267.02155 0.00000 DYNA PRESS> 0.00000 -195.07106 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 -391.00559 259.83804 -650.84363 314.69663 DYNA PROP> 21.12547 -388.05811 266.83478 2.94748 -145.32101 DYNA INTERN> 76.51811 125.35877 0.00000 37.99013 27.80356 DYNA EXTERN> -169.37435 -479.82458 0.00000 -269.31526 0.00000 DYNA PRESS> 0.00000 96.88067 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 -390.23404 256.06781 -646.30185 310.13040 DYNA PROP> 22.10233 -387.85172 263.57119 2.38232 330.42375 DYNA INTERN> 85.83398 114.34047 0.00000 38.66992 33.91624 DYNA EXTERN> -174.47503 -481.75774 0.00000 -262.82969 0.00000 DYNA PRESS> 0.00000 -220.28250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97272 OLD TEMPERATURE - 310.1304 NEW TEMPERATURE - 293.4392 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8242376 VELOCITY : 3.72691624E-15 3.11955780E-15 1.99937817E-03 ANGULAR MOMENTUM : 35.443488 -64.156256 -8.69801447E-11 KINETIC ENERGY : 7.02995751E-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> 1055200 2110.40000 -404.02789 242.27396 -646.30185 293.42431 DYNA PROP> 22.10233 -401.52870 249.77393 2.49919 328.68975 DYNA INTERN> 85.83398 114.34047 0.00000 38.66992 33.91624 DYNA EXTERN> -174.47503 -481.75774 0.00000 -262.82969 0.00000 DYNA PRESS> 0.00000 -219.12650 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 -404.91437 244.37656 -649.29092 295.97082 DYNA PROP> 21.17695 -402.03228 251.22150 2.88209 339.75388 DYNA INTERN> 80.79026 114.57405 0.00000 35.32897 30.84893 DYNA EXTERN> -156.79100 -489.69520 0.00000 -264.34693 0.00000 DYNA PRESS> 0.00000 -226.50259 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 -404.85237 251.23210 -656.08447 304.27375 DYNA PROP> 21.84693 -402.24461 258.30367 2.60776 0.69216 DYNA INTERN> 81.45706 107.87543 0.00000 32.57485 37.05682 DYNA EXTERN> -164.81612 -481.18180 0.00000 -269.05071 0.00000 DYNA PRESS> 0.00000 -0.46144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98718 OLD TEMPERATURE - 304.2737 NEW TEMPERATURE - 296.5214 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8086311 VELOCITY : -1.45632184E-15 2.02071916E-15 3.92634009E-03 ANGULAR MOMENTUM : -8.0839182 -81.767737 1.94513758E-10 KINETIC ENERGY : 2.71105693E-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> 1055400 2110.80000 -411.28600 244.79847 -656.08447 296.48181 DYNA PROP> 21.84693 -408.92965 251.86887 2.35635 0.02156 DYNA INTERN> 81.45706 107.87543 0.00000 32.57485 37.05682 DYNA EXTERN> -164.81612 -481.18180 0.00000 -269.05071 0.00000 DYNA PRESS> 0.00000 -0.01437 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 -411.67792 253.69819 -665.37611 307.26049 DYNA PROP> 21.20058 -408.94782 260.58617 2.73010 71.97740 DYNA INTERN> 76.06859 116.34709 0.00000 32.81296 35.23111 DYNA EXTERN> -174.75058 -478.51331 0.00000 -272.57196 0.00000 DYNA PRESS> 0.00000 -47.98494 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 -410.83591 246.45117 -657.28707 298.48344 DYNA PROP> 22.29848 -408.85395 254.19774 1.98196 16.37897 DYNA INTERN> 82.69760 97.53547 0.00000 33.08671 37.74955 DYNA EXTERN> -159.96017 -478.21611 0.00000 -270.18012 0.00000 DYNA PRESS> 0.00000 -10.91931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.83591 246.45117 -657.28707 298.48344 DYNA PROP> 22.29848 -407.59855 254.19774 3.23736 16.37897 DYNA INTERN> 82.69760 97.53547 0.00000 33.08671 37.74955 DYNA EXTERN> -159.96017 -478.21611 0.00000 -270.18012 0.00000 DYNA PRESS> 0.00000 -10.91931 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 -411.29967 244.14464 -655.44431 295.68994 DYNA PROP> 21.71478 -408.87433 251.45870 2.42535 383.88722 DYNA INTERN> 87.58216 102.04013 0.00000 38.98133 29.84925 DYNA EXTERN> -166.26913 -477.94730 0.00000 -269.68075 0.00000 DYNA PRESS> 0.00000 -255.92481 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 -411.02630 239.86562 -650.89193 290.50752 DYNA PROP> 21.28885 -408.80298 247.12171 2.22332 -85.53122 DYNA INTERN> 79.68881 111.92241 0.00000 33.73771 36.38712 DYNA EXTERN> -171.39993 -467.99244 0.00000 -273.23560 0.00000 DYNA PRESS> 0.00000 57.02081 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -411.02630 239.86562 -650.89193 290.50752 DYNA PROP> 21.28885 -411.05760 247.12171 -0.03130 -85.53122 DYNA INTERN> 79.68881 111.92241 0.00000 33.73771 36.38712 DYNA EXTERN> -171.39993 -467.99244 0.00000 -273.23560 0.00000 DYNA PRESS> 0.00000 57.02081 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 -411.41903 239.05626 -650.47528 289.52727 DYNA PROP> 21.35498 -408.93951 246.20404 2.47952 46.49073 DYNA INTERN> 77.68363 109.88812 0.00000 31.42910 28.78914 DYNA EXTERN> -163.96668 -460.92699 0.00000 -273.37159 0.00000 DYNA PRESS> 0.00000 -30.99382 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 -411.64292 240.78741 -652.43033 291.62392 DYNA PROP> 20.86560 -408.75853 247.54504 2.88439 131.13421 DYNA INTERN> 69.54100 118.90940 0.00000 31.91882 33.79448 DYNA EXTERN> -173.29403 -462.54796 0.00000 -270.75203 0.00000 DYNA PRESS> 0.00000 -87.42281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.76773 245.60126 -651.36899 297.45409 AVER PROP> 21.61967 -403.34681 252.86111 2.42092 245.81092 AVER INTERN> 82.44689 108.50578 0.00000 36.05676 34.18025 AVER EXTERN> -166.63693 -476.53969 0.00000 -269.38204 0.00000 AVER PRESS> 0.00000 -163.87395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2112.00000 8.07069 10.41289 9.43718 12.61132 FLUC PROP> 0.63510 8.08882 10.27876 0.42325 277.78322 FLUC INTERN> 6.45370 6.76902 0.00000 4.05776 3.72769 FLUC EXTERN> 5.91113 7.82424 0.00000 3.22308 0.00000 FLUC PRESS> 0.00000 185.18881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.32531334E-02 -2.32531334E-02 E AT STEP 0 : -391.70862 -391.70862 CORR. COEFFICIENT : -0.82986153 -0.82986153 VELOCITIES HAVE BEEN SCALED - 1.03752 OLD TEMPERATURE - 291.6239 NEW TEMPERATURE - 313.9201 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8022452 VELOCITY : 1.64652500E-14 -2.97097737E-15 -1.25757064E-03 ANGULAR MOMENTUM : -103.73493 -8.2036862 -1.98606887E-10 KINETIC ENERGY : 2.78117031E-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> 1056000 2112.00000 -393.24899 259.18134 -652.43033 313.90128 DYNA PROP> 20.86560 -390.99390 265.94566 2.25510 133.71114 DYNA INTERN> 69.54100 118.90940 0.00000 31.91882 33.79448 DYNA EXTERN> -173.29403 -462.54796 0.00000 -270.75203 0.00000 DYNA PRESS> 0.00000 -89.14076 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 -392.90176 261.46553 -654.36729 316.66772 DYNA PROP> 22.54351 -389.98783 268.90548 2.91393 581.75736 DYNA INTERN> 89.94048 106.57124 0.00000 29.46828 36.11410 DYNA EXTERN> -169.46733 -475.24895 0.00000 -271.74511 0.00000 DYNA PRESS> 0.00000 -387.83824 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 -392.80797 258.37736 -651.18533 312.92756 DYNA PROP> 22.31943 -389.95077 265.70063 2.85720 374.83654 DYNA INTERN> 81.80792 102.38855 0.00000 31.56833 37.40317 DYNA EXTERN> -155.40981 -479.60218 0.00000 -269.34131 0.00000 DYNA PRESS> 0.00000 -249.89103 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98587 OLD TEMPERATURE - 312.9276 NEW TEMPERATURE - 304.1497 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7948882 VELOCITY : -3.33259570E-15 3.58272345E-15 2.05555101E-03 ANGULAR MOMENTUM : -69.967378 1.8029664 2.41211967E-11 KINETIC ENERGY : 7.43052201E-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> 1056200 2112.40000 -400.06895 251.11638 -651.18533 304.13360 DYNA PROP> 22.31943 -397.62852 258.43836 2.44043 374.14030 DYNA INTERN> 81.80792 102.38855 0.00000 31.56833 37.40317 DYNA EXTERN> -155.40981 -479.60218 0.00000 -269.34131 0.00000 DYNA PRESS> 0.00000 -249.42687 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 -400.68535 251.45754 -652.14288 304.54679 DYNA PROP> 20.89762 -397.38133 258.25993 3.30402 305.78100 DYNA INTERN> 80.05404 108.74435 0.00000 30.48315 36.98080 DYNA EXTERN> -153.55230 -485.99074 0.00000 -268.86219 0.00000 DYNA PRESS> 0.00000 -203.85400 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 -399.67190 243.90567 -643.57756 295.40052 DYNA PROP> 22.35074 -397.64673 251.58773 2.02516 210.08088 DYNA INTERN> 91.00268 100.21782 0.00000 35.57808 38.94528 DYNA EXTERN> -163.51453 -477.53252 0.00000 -268.27437 0.00000 DYNA PRESS> 0.00000 -140.05392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.67190 243.90567 -643.57756 295.40052 DYNA PROP> 22.35074 -398.99947 251.58773 0.67243 210.08088 DYNA INTERN> 91.00268 100.21782 0.00000 35.57808 38.94528 DYNA EXTERN> -163.51453 -477.53252 0.00000 -268.27437 0.00000 DYNA PRESS> 0.00000 -140.05392 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 -400.44637 253.03369 -653.48006 306.45570 DYNA PROP> 21.33478 -397.45056 259.93741 2.99581 167.52155 DYNA INTERN> 82.38359 110.23581 0.00000 33.79522 37.54858 DYNA EXTERN> -171.11960 -475.30243 0.00000 -271.02123 0.00000 DYNA PRESS> 0.00000 -111.68104 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 -400.33225 239.79732 -640.12958 290.42479 DYNA PROP> 21.74627 -397.61824 246.81686 2.71401 147.08764 DYNA INTERN> 96.24477 109.50370 0.00000 35.58822 31.90668 DYNA EXTERN> -172.36126 -471.69489 0.00000 -269.31679 0.00000 DYNA PRESS> 0.00000 -98.05843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.33225 239.79732 -640.12958 290.42479 DYNA PROP> 21.74627 -399.18561 246.81686 1.14664 147.08764 DYNA INTERN> 96.24477 109.50370 0.00000 35.58822 31.90668 DYNA EXTERN> -172.36126 -471.69489 0.00000 -269.31679 0.00000 DYNA PRESS> 0.00000 -98.05843 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 -399.76826 238.83344 -638.60171 289.25741 DYNA PROP> 22.31426 -397.39168 246.23211 2.37659 35.37916 DYNA INTERN> 88.25076 105.99547 0.00000 36.64474 35.97507 DYNA EXTERN> -166.14498 -468.35390 0.00000 -270.96887 0.00000 DYNA PRESS> 0.00000 -23.58610 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 -400.28162 250.57601 -650.85763 303.47915 DYNA PROP> 21.08184 -397.43642 257.40995 2.84520 310.47765 DYNA INTERN> 84.97151 97.44849 0.00000 37.15952 30.93036 DYNA EXTERN> -163.43444 -466.81881 0.00000 -271.11425 0.00000 DYNA PRESS> 0.00000 -206.98510 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.28162 250.57601 -650.85763 303.47915 DYNA PROP> 21.08184 -398.88689 257.40995 1.39473 310.47765 DYNA INTERN> 84.97151 97.44849 0.00000 37.15952 30.93036 DYNA EXTERN> -163.43444 -466.81881 0.00000 -271.11425 0.00000 DYNA PRESS> 0.00000 -206.98510 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 -399.76966 246.84201 -646.61167 298.95680 DYNA PROP> 21.46563 -397.47267 254.02687 2.29699 64.61156 DYNA INTERN> 83.91220 112.78026 0.00000 32.38039 38.07500 DYNA EXTERN> -171.86569 -469.94034 0.00000 -271.95347 0.00000 DYNA PRESS> 0.00000 -43.07437 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 -399.76298 236.81308 -636.57605 286.81050 DYNA PROP> 21.81848 -397.59527 243.99305 2.16771 32.41403 DYNA INTERN> 83.88384 108.44905 0.00000 41.62163 37.82756 DYNA EXTERN> -167.41520 -469.84456 0.00000 -271.09837 0.00000 DYNA PRESS> 0.00000 -21.60936 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.45778 248.09772 -646.55550 300.47762 AVER PROP> 21.84838 -396.00470 255.46061 2.45308 258.41766 AVER INTERN> 85.04439 108.86276 0.00000 35.06822 35.02786 AVER EXTERN> -167.48795 -472.63539 0.00000 -270.43540 0.00000 AVER PRESS> 0.00000 -172.27844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2114.00000 2.98792 8.90152 9.18413 10.78087 FLUC PROP> 0.76797 2.99246 8.64833 0.50875 231.43459 FLUC INTERN> 6.51827 6.37958 0.00000 3.77695 3.50927 FLUC EXTERN> 5.82414 6.01993 0.00000 1.60118 0.00000 FLUC PRESS> 0.00000 154.28973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.19200706E-03 -7.19200706E-03 E AT STEP 0 : -392.40510 -392.40510 CORR. COEFFICIENT : -0.69379352 -0.69379352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.76298 236.81308 -636.57605 286.81050 DYNA PROP> 21.81848 -399.05524 243.99305 0.70774 32.41403 DYNA INTERN> 83.88384 108.44905 0.00000 41.62163 37.82756 DYNA EXTERN> -167.41520 -469.84456 0.00000 -271.09837 0.00000 DYNA PRESS> 0.00000 -21.60936 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 -401.22943 271.64672 -672.87615 328.99843 DYNA PROP> 19.34157 -397.48509 277.49356 3.74434 271.04940 DYNA INTERN> 77.25446 91.33591 0.00000 31.48313 33.52232 DYNA EXTERN> -163.85758 -468.19659 0.00000 -274.41780 0.00000 DYNA PRESS> 0.00000 -180.69960 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 -400.12462 258.66221 -658.78683 313.27255 DYNA PROP> 21.74087 -397.53132 265.64020 2.59330 447.61478 DYNA INTERN> 90.37232 98.95686 0.00000 25.93106 33.85942 DYNA EXTERN> -163.80054 -473.58778 0.00000 -270.51817 0.00000 DYNA PRESS> 0.00000 -298.40985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.12462 258.66221 -658.78683 313.27255 DYNA PROP> 21.74087 -397.85530 265.64020 2.26932 447.61478 DYNA INTERN> 90.37232 98.95686 0.00000 25.93106 33.85942 DYNA EXTERN> -163.80054 -473.58778 0.00000 -270.51817 0.00000 DYNA PRESS> 0.00000 -298.40985 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 -399.11795 228.62016 -627.73811 276.88785 DYNA PROP> 22.91644 -397.60023 236.53989 1.51772 -48.83869 DYNA INTERN> 92.49077 115.17151 0.00000 44.06397 35.13504 DYNA EXTERN> -171.34034 -472.73755 0.00000 -270.52151 0.00000 DYNA PRESS> 0.00000 32.55912 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 -399.60554 242.74683 -642.35237 293.99702 DYNA PROP> 22.33610 -397.54467 250.33171 2.06088 -34.94207 DYNA INTERN> 83.28939 111.12050 0.00000 30.09012 30.75074 DYNA EXTERN> -157.78820 -469.60898 0.00000 -270.20594 0.00000 DYNA PRESS> 0.00000 23.29472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.60554 242.74683 -642.35237 293.99702 DYNA PROP> 22.33610 -396.59435 250.33171 3.01119 -34.94207 DYNA INTERN> 83.28939 111.12050 0.00000 30.09012 30.75074 DYNA EXTERN> -157.78820 -469.60898 0.00000 -270.20594 0.00000 DYNA PRESS> 0.00000 23.29472 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 -400.44037 250.47930 -650.91967 303.36202 DYNA PROP> 21.60300 -397.43486 257.30910 3.00550 379.51890 DYNA INTERN> 85.14377 104.00923 0.00000 34.28212 29.69672 DYNA EXTERN> -158.48226 -478.63270 0.00000 -266.93655 0.00000 DYNA PRESS> 0.00000 -253.01260 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 -400.45069 252.29915 -652.74985 305.56609 DYNA PROP> 21.87210 -397.52609 259.30436 2.92460 225.96802 DYNA INTERN> 80.23408 95.22141 0.00000 33.76377 33.06941 DYNA EXTERN> -166.77006 -460.35334 0.00000 -267.91512 0.00000 DYNA PRESS> 0.00000 -150.64535 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.45069 252.29915 -652.74985 305.56609 DYNA PROP> 21.87210 -397.63002 259.30436 2.82068 225.96802 DYNA INTERN> 80.23408 95.22141 0.00000 33.76377 33.06941 DYNA EXTERN> -166.77006 -460.35334 0.00000 -267.91512 0.00000 DYNA PRESS> 0.00000 -150.64535 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 -400.87008 241.67827 -642.54835 292.70286 DYNA PROP> 20.97521 -397.51459 248.28644 3.35549 67.63071 DYNA INTERN> 82.22955 109.53985 0.00000 42.99186 34.95594 DYNA EXTERN> -174.26074 -471.34265 0.00000 -266.66217 0.00000 DYNA PRESS> 0.00000 -45.08714 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 -399.96581 247.04010 -647.00591 299.19672 DYNA PROP> 21.67456 -397.50210 254.50116 2.46371 414.68092 DYNA INTERN> 73.92278 108.70821 0.00000 37.68302 36.57001 DYNA EXTERN> -162.41940 -474.58505 0.00000 -266.88549 0.00000 DYNA PRESS> 0.00000 -276.45395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.96581 247.04010 -647.00591 299.19672 DYNA PROP> 21.67456 -397.74225 254.50116 2.22356 414.68092 DYNA INTERN> 73.92278 108.70821 0.00000 37.68302 36.57001 DYNA EXTERN> -162.41940 -474.58505 0.00000 -266.88549 0.00000 DYNA PRESS> 0.00000 -276.45395 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 -400.60868 257.77142 -658.38011 312.19369 DYNA PROP> 21.03005 -397.39511 264.58919 3.21358 737.55447 DYNA INTERN> 80.46056 111.17906 0.00000 35.01064 34.05211 DYNA EXTERN> -167.69211 -479.71101 0.00000 -271.67936 0.00000 DYNA PRESS> 0.00000 -491.70298 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 -400.02659 244.10753 -644.13412 295.64500 DYNA PROP> 21.98976 -397.65293 251.44219 2.37366 350.29490 DYNA INTERN> 88.28946 103.65124 0.00000 36.97924 32.06466 DYNA EXTERN> -158.91675 -473.00908 0.00000 -273.19289 0.00000 DYNA PRESS> 0.00000 -233.52993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.96989 243.98565 -643.95554 295.49739 AVER PROP> 21.70528 -397.54211 251.26954 2.42778 241.98329 AVER INTERN> 84.96347 108.05870 0.00000 35.05102 35.75606 AVER EXTERN> -167.94863 -469.70044 0.00000 -270.13571 0.00000 AVER PRESS> 0.00000 -161.32219 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2116.00000 0.42855 8.75335 9.05881 10.60142 FLUC PROP> 0.70165 0.07300 8.45975 0.46605 246.07470 FLUC INTERN> 6.65512 7.15993 0.00000 3.54615 3.94991 FLUC EXTERN> 6.71611 6.08478 0.00000 2.62825 0.00000 FLUC PRESS> 0.00000 164.04980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.38353950E-04 1.38353950E-04 E AT STEP 0 : -397.61136 -397.61136 CORR. COEFFICIENT : 0.54709842 0.54709842 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.02659 244.10753 -644.13412 295.64500 DYNA PROP> 21.98976 -399.93913 251.44219 0.08746 350.29490 DYNA INTERN> 88.28946 103.65124 0.00000 36.97924 32.06466 DYNA EXTERN> -158.91675 -473.00908 0.00000 -273.19289 0.00000 DYNA PRESS> 0.00000 -233.52993 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 -399.25916 235.05705 -634.31621 284.68373 DYNA PROP> 23.23504 -397.62674 243.27041 1.63242 330.75166 DYNA INTERN> 88.78454 115.38491 0.00000 29.53830 43.56084 DYNA EXTERN> -170.53442 -466.21693 0.00000 -274.83346 0.00000 DYNA PRESS> 0.00000 -220.50111 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 -400.18686 244.53014 -644.71701 296.15684 DYNA PROP> 21.17051 -397.55980 251.49808 2.62706 -228.54901 DYNA INTERN> 73.68466 110.30341 0.00000 32.38962 37.81886 DYNA EXTERN> -150.80108 -471.85748 0.00000 -276.25499 0.00000 DYNA PRESS> 0.00000 152.36600 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> 1058200 2116.40000 -400.18686 244.53014 -644.71701 296.15684 DYNA PROP> 21.17051 -397.77976 251.49808 2.40710 -228.54901 DYNA INTERN> 73.68466 110.30341 0.00000 32.38962 37.81886 DYNA EXTERN> -150.80108 -471.85748 0.00000 -276.25499 0.00000 DYNA PRESS> 0.00000 152.36600 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 -399.90620 245.64327 -645.54947 297.50497 DYNA PROP> 21.90861 -397.78779 253.01271 2.11841 526.68177 DYNA INTERN> 83.19033 112.19581 0.00000 34.16493 42.53781 DYNA EXTERN> -169.49682 -470.67271 0.00000 -277.46882 0.00000 DYNA PRESS> 0.00000 -351.12118 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 -400.17608 244.66576 -644.84184 296.32108 DYNA PROP> 21.76275 -397.72332 251.91321 2.45276 763.25333 DYNA INTERN> 81.18601 107.64061 0.00000 38.81434 32.25643 DYNA EXTERN> -159.73205 -467.01456 0.00000 -277.99264 0.00000 DYNA PRESS> 0.00000 -508.83555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.17608 244.66576 -644.84184 296.32108 DYNA PROP> 21.76275 -396.75004 251.91321 3.42604 763.25333 DYNA INTERN> 81.18601 107.64061 0.00000 38.81434 32.25643 DYNA EXTERN> -159.73205 -467.01456 0.00000 -277.99264 0.00000 DYNA PRESS> 0.00000 -508.83555 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 -399.67372 233.92490 -633.59862 283.31256 DYNA PROP> 21.72741 -397.51097 241.25151 2.16275 17.52298 DYNA INTERN> 84.68421 119.72075 0.00000 37.82191 36.36083 DYNA EXTERN> -162.19494 -476.02537 0.00000 -273.96601 0.00000 DYNA PRESS> 0.00000 -11.68199 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 -399.51993 248.15907 -647.67900 300.55192 DYNA PROP> 21.69666 -397.41310 255.42461 2.10683 332.78872 DYNA INTERN> 88.75755 104.79080 0.00000 35.65235 32.17627 DYNA EXTERN> -162.28920 -476.99397 0.00000 -269.77280 0.00000 DYNA PRESS> 0.00000 -221.85915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99276 OLD TEMPERATURE - 300.5519 NEW TEMPERATURE - 296.2184 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.0590568 VELOCITY : 2.33431558E-14 8.37836452E-16 -3.38646736E-03 ANGULAR MOMENTUM : -258.32641 361.43738 4.66607243E-11 KINETIC ENERGY : 2.01677104E-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> 1058600 2117.20000 -403.31358 244.36542 -647.67900 295.95734 DYNA PROP> 21.69666 -400.88778 251.62978 2.42580 332.29440 DYNA INTERN> 88.75755 104.79080 0.00000 35.65235 32.17627 DYNA EXTERN> -162.28920 -476.99397 0.00000 -269.77280 0.00000 DYNA PRESS> 0.00000 -221.52960 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 -403.36547 238.80499 -642.17046 289.22295 DYNA PROP> 21.89618 -401.27229 246.04088 2.09318 351.06778 DYNA INTERN> 91.43407 98.93918 0.00000 41.67624 35.91010 DYNA EXTERN> -168.18092 -471.56889 0.00000 -270.38024 0.00000 DYNA PRESS> 0.00000 -234.04519 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 -404.01377 248.70906 -652.72283 301.21803 DYNA PROP> 20.71669 -401.21383 255.48298 2.79995 149.82914 DYNA INTERN> 83.55538 99.38671 0.00000 37.67975 32.90209 DYNA EXTERN> -167.66109 -467.54513 0.00000 -271.04054 0.00000 DYNA PRESS> 0.00000 -99.88609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.01377 248.70906 -652.72283 301.21803 DYNA PROP> 20.71669 -401.95601 255.48298 2.05776 149.82914 DYNA INTERN> 83.55538 99.38671 0.00000 37.67975 32.90209 DYNA EXTERN> -167.66109 -467.54513 0.00000 -271.04054 0.00000 DYNA PRESS> 0.00000 -99.88609 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 -403.63260 233.95037 -637.58297 283.34339 DYNA PROP> 21.89775 -401.44608 241.23134 2.18652 428.19625 DYNA INTERN> 81.72724 122.24281 0.00000 33.23835 35.36682 DYNA EXTERN> -162.35848 -471.89378 0.00000 -275.90592 0.00000 DYNA PRESS> 0.00000 -285.46416 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 -403.35228 241.57619 -644.92847 292.57923 DYNA PROP> 21.82904 -401.39226 249.13528 1.96003 -358.15576 DYNA INTERN> 77.26217 123.32999 0.00000 34.35125 30.49060 DYNA EXTERN> -163.03747 -474.67845 0.00000 -272.64656 0.00000 DYNA PRESS> 0.00000 238.77051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.49524 245.62508 -647.12032 297.48294 AVER PROP> 21.43489 -399.10746 252.78572 2.38778 262.04407 AVER INTERN> 81.44462 108.46796 0.00000 37.57200 35.75005 AVER EXTERN> -164.56824 -471.34483 0.00000 -274.44188 0.00000 AVER PRESS> 0.00000 -174.69604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2118.00000 1.85471 8.66811 8.71113 10.49818 FLUC PROP> 0.66762 1.82668 8.42192 0.43001 283.07441 FLUC INTERN> 6.27674 7.01666 0.00000 4.38366 4.06889 FLUC EXTERN> 6.25333 6.23627 0.00000 2.80510 0.00000 FLUC PRESS> 0.00000 188.71627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.35737705E-03 -5.35737705E-03 E AT STEP 0 : -396.42609 -396.42609 CORR. COEFFICIENT : -0.84663844 -0.84663844 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.35228 241.57619 -644.92847 292.57923 DYNA PROP> 21.82904 -399.78905 249.13528 3.56324 -358.15576 DYNA INTERN> 77.26217 123.32999 0.00000 34.35125 30.49060 DYNA EXTERN> -163.03747 -474.67845 0.00000 -272.64656 0.00000 DYNA PRESS> 0.00000 238.77051 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 -403.68992 244.64096 -648.33089 296.29105 DYNA PROP> 21.44365 -401.14493 251.72943 2.54499 150.63880 DYNA INTERN> 78.65147 113.89034 0.00000 40.87332 37.00077 DYNA EXTERN> -171.17587 -477.13338 0.00000 -270.43753 0.00000 DYNA PRESS> 0.00000 -100.42587 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 -403.39090 245.31934 -648.71025 297.11266 DYNA PROP> 22.42061 -401.24964 252.70448 2.14126 475.11976 DYNA INTERN> 93.43112 103.83375 0.00000 35.67601 27.36722 DYNA EXTERN> -158.77873 -478.41166 0.00000 -271.82795 0.00000 DYNA PRESS> 0.00000 -316.74651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.39090 245.31934 -648.71025 297.11266 DYNA PROP> 22.42061 -398.91768 252.70448 4.47323 475.11976 DYNA INTERN> 93.43112 103.83375 0.00000 35.67601 27.36722 DYNA EXTERN> -158.77873 -478.41166 0.00000 -271.82795 0.00000 DYNA PRESS> 0.00000 -316.74651 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 -403.90287 239.80850 -643.71137 290.43834 DYNA PROP> 20.59490 -401.09940 246.43478 2.80347 443.64569 DYNA INTERN> 82.35199 106.42111 0.00000 35.04864 37.14056 DYNA EXTERN> -154.41321 -480.58606 0.00000 -269.67442 0.00000 DYNA PRESS> 0.00000 -295.76379 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 -402.96516 236.01182 -638.97698 285.84008 DYNA PROP> 21.65679 -401.04272 243.38740 1.92243 53.30640 DYNA INTERN> 82.56360 110.52823 0.00000 34.87471 38.36644 DYNA EXTERN> -157.62622 -479.59259 0.00000 -268.09114 0.00000 DYNA PRESS> 0.00000 -35.53760 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> 1059400 2118.80000 -402.96516 236.01182 -638.97698 285.84008 DYNA PROP> 21.65679 -403.26776 243.38740 -0.30260 53.30640 DYNA INTERN> 82.56360 110.52823 0.00000 34.87471 38.36644 DYNA EXTERN> -157.62622 -479.59259 0.00000 -268.09114 0.00000 DYNA PRESS> 0.00000 -35.53760 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 -403.19213 253.48141 -656.67355 306.99795 DYNA PROP> 21.84974 -401.08609 260.76422 2.10605 -84.43763 DYNA INTERN> 77.19792 110.05141 0.00000 34.94237 38.05054 DYNA EXTERN> -175.07774 -468.41057 0.00000 -273.42747 0.00000 DYNA PRESS> 0.00000 56.29175 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 -403.26592 249.33751 -652.60344 301.97917 DYNA PROP> 22.43081 -401.13330 256.89267 2.13262 249.94721 DYNA INTERN> 89.34579 108.47562 0.00000 29.26018 33.68131 DYNA EXTERN> -158.06220 -484.89883 0.00000 -270.40530 0.00000 DYNA PRESS> 0.00000 -166.63147 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.26592 249.33751 -652.60344 301.97917 DYNA PROP> 22.43081 -398.91179 256.89267 4.35413 249.94721 DYNA INTERN> 89.34579 108.47562 0.00000 29.26018 33.68131 DYNA EXTERN> -158.06220 -484.89883 0.00000 -270.40530 0.00000 DYNA PRESS> 0.00000 -166.63147 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 -403.12760 248.45655 -651.58415 300.91221 DYNA PROP> 22.29512 -401.30572 256.21757 1.82188 -81.38105 DYNA INTERN> 75.93749 114.75924 0.00000 37.25552 34.09353 DYNA EXTERN> -165.87314 -476.16415 0.00000 -271.59264 0.00000 DYNA PRESS> 0.00000 54.25403 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 -403.62774 246.98181 -650.60956 299.12612 DYNA PROP> 21.56041 -401.27785 254.28586 2.34989 4.15916 DYNA INTERN> 82.18772 106.13335 0.00000 27.21368 40.12401 DYNA EXTERN> -164.38969 -469.08747 0.00000 -272.79117 0.00000 DYNA PRESS> 0.00000 -2.77277 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.62774 246.98181 -650.60956 299.12612 DYNA PROP> 21.56041 -401.42638 254.28586 2.20137 4.15916 DYNA INTERN> 82.18772 106.13335 0.00000 27.21368 40.12401 DYNA EXTERN> -164.38969 -469.08747 0.00000 -272.79117 0.00000 DYNA PRESS> 0.00000 -2.77277 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 -403.47010 239.42356 -642.89366 289.97212 DYNA PROP> 22.33326 -401.38387 246.85739 2.08623 716.48973 DYNA INTERN> 95.36739 104.48286 0.00000 38.81654 33.78954 DYNA EXTERN> -169.99780 -473.82306 0.00000 -271.52912 0.00000 DYNA PRESS> 0.00000 -477.65982 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 -403.48534 241.78823 -645.27356 292.83603 DYNA PROP> 22.05761 -401.36437 249.26900 2.12096 127.36813 DYNA INTERN> 77.86504 117.85927 0.00000 36.42084 42.71330 DYNA EXTERN> -168.56990 -484.72242 0.00000 -266.83969 0.00000 DYNA PRESS> 0.00000 -84.91208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.60234 245.84452 -649.44685 297.74871 AVER PROP> 21.45810 -401.21088 253.02083 2.39146 252.05614 AVER INTERN> 82.49358 110.12267 0.00000 34.66467 35.37404 AVER EXTERN> -164.23501 -476.25640 0.00000 -271.61039 0.00000 AVER PRESS> 0.00000 -168.03742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2120.00000 0.44759 8.66413 8.96831 10.49336 FLUC PROP> 0.74337 0.13489 8.41211 0.46468 286.10255 FLUC INTERN> 6.64870 6.99761 0.00000 3.67807 4.03702 FLUC EXTERN> 5.87067 5.85275 0.00000 1.94225 0.00000 FLUC PRESS> 0.00000 190.73503 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.67406437E-04 -1.67406437E-04 E AT STEP 0 : -401.12710 -401.12710 CORR. COEFFICIENT : -0.35826770 -0.35826770 VELOCITIES HAVE BEEN SCALED - 0.99152 OLD TEMPERATURE - 292.8360 NEW TEMPERATURE - 287.8921 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7637453 VELOCITY : 6.16430456E-15 -4.48222379E-15 7.61296929E-03 ANGULAR MOMENTUM : -111.89982 -64.902078 -1.32407072E-10 KINETIC ENERGY : 0.10192271 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68811 237.58545 -645.27356 287.74594 DYNA PROP> 22.05761 -405.19725 245.06536 2.49087 126.94661 DYNA INTERN> 77.86504 117.85927 0.00000 36.42084 42.71330 DYNA EXTERN> -168.56990 -484.72242 0.00000 -266.83969 0.00000 DYNA PRESS> 0.00000 -84.63108 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 -407.77456 227.51509 -635.28965 275.54946 DYNA PROP> 21.80853 -405.64193 234.84768 2.13263 26.42377 DYNA INTERN> 83.77575 105.16190 0.00000 30.85542 42.92298 DYNA EXTERN> -154.19217 -474.19213 0.00000 -269.62141 0.00000 DYNA PRESS> 0.00000 -17.61584 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 -407.85784 243.62559 -651.48343 295.06131 DYNA PROP> 21.30248 -405.48527 250.89035 2.37257 446.27887 DYNA INTERN> 83.55009 110.34219 0.00000 33.44344 38.79070 DYNA EXTERN> -175.82234 -473.57576 0.00000 -268.21176 0.00000 DYNA PRESS> 0.00000 -297.51925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.85784 243.62559 -651.48343 295.06131 DYNA PROP> 21.30248 -406.56132 250.89035 1.29651 446.27887 DYNA INTERN> 83.55009 110.34219 0.00000 33.44344 38.79070 DYNA EXTERN> -175.82234 -473.57576 0.00000 -268.21176 0.00000 DYNA PRESS> 0.00000 -297.51925 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 -407.76028 250.16022 -657.92050 302.97557 DYNA PROP> 21.87910 -405.47107 257.43352 2.28921 -381.50925 DYNA INTERN> 85.47907 109.47806 0.00000 29.37162 31.02878 DYNA EXTERN> -154.29408 -494.12546 0.00000 -264.85850 0.00000 DYNA PRESS> 0.00000 254.33950 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 -407.80721 231.27870 -639.08591 280.10767 DYNA PROP> 21.81469 -405.40046 238.21572 2.40675 605.12981 DYNA INTERN> 95.81562 108.45185 0.00000 34.42153 30.22370 DYNA EXTERN> -169.21866 -470.71578 0.00000 -268.06417 0.00000 DYNA PRESS> 0.00000 -403.41987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.80721 231.27870 -639.08591 280.10767 DYNA PROP> 21.81469 -405.42086 238.21572 2.38635 605.12981 DYNA INTERN> 95.81562 108.45185 0.00000 34.42153 30.22370 DYNA EXTERN> -169.21866 -470.71578 0.00000 -268.06417 0.00000 DYNA PRESS> 0.00000 -403.41987 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 -407.50088 234.94443 -642.44531 284.54733 DYNA PROP> 21.43046 -405.51489 242.01936 1.98599 401.08927 DYNA INTERN> 77.66045 107.66897 0.00000 35.76106 38.81368 DYNA EXTERN> -150.55146 -483.60660 0.00000 -268.19140 0.00000 DYNA PRESS> 0.00000 -267.39284 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 -407.38046 233.15650 -640.53696 282.38193 DYNA PROP> 21.55859 -405.35603 240.14407 2.02443 -247.86852 DYNA INTERN> 79.22926 121.97328 0.00000 34.17014 33.88952 DYNA EXTERN> -155.22565 -484.05081 0.00000 -270.52271 0.00000 DYNA PRESS> 0.00000 165.24568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.38046 233.15650 -640.53696 282.38193 DYNA PROP> 21.55859 -404.28121 240.14407 3.09924 -247.86852 DYNA INTERN> 79.22926 121.97328 0.00000 34.17014 33.88952 DYNA EXTERN> -155.22565 -484.05081 0.00000 -270.52271 0.00000 DYNA PRESS> 0.00000 165.24568 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 -407.86196 247.83851 -655.70048 300.16369 DYNA PROP> 20.70567 -405.39737 254.57465 2.46459 252.21594 DYNA INTERN> 83.70411 99.72124 0.00000 35.20363 33.83220 DYNA EXTERN> -163.77098 -471.41495 0.00000 -272.97573 0.00000 DYNA PRESS> 0.00000 -168.14396 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 -408.04419 240.75096 -648.79515 291.57977 DYNA PROP> 20.20795 -405.37452 247.03192 2.66967 -233.21752 DYNA INTERN> 70.37951 110.79904 0.00000 36.37111 42.02578 DYNA EXTERN> -167.37341 -468.11347 0.00000 -272.88371 0.00000 DYNA PRESS> 0.00000 155.47835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.04419 240.75096 -648.79515 291.57977 DYNA PROP> 20.20795 -406.18979 247.03192 1.85439 -233.21752 DYNA INTERN> 70.37951 110.79904 0.00000 36.37111 42.02578 DYNA EXTERN> -167.37341 -468.11347 0.00000 -272.88371 0.00000 DYNA PRESS> 0.00000 155.47835 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 -407.68914 231.62800 -639.31714 280.53072 DYNA PROP> 21.15073 -405.59294 238.60495 2.09619 528.66352 DYNA INTERN> 76.48598 117.76708 0.00000 42.70950 34.94096 DYNA EXTERN> -163.05419 -472.76223 0.00000 -275.40424 0.00000 DYNA PRESS> 0.00000 -352.44235 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 -407.92034 231.86799 -639.78833 280.82138 DYNA PROP> 20.31310 -405.47441 238.46432 2.44592 446.36889 DYNA INTERN> 77.91614 104.62640 0.00000 30.96694 40.82960 DYNA EXTERN> -155.66716 -465.38534 0.00000 -273.07491 0.00000 DYNA PRESS> 0.00000 -297.57926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.81011 240.37319 -648.18330 291.12225 AVER PROP> 21.21421 -405.49345 247.32001 2.31666 260.18357 AVER INTERN> 81.61210 109.09545 0.00000 35.66189 35.59338 AVER EXTERN> -165.79318 -473.89659 0.00000 -270.45636 0.00000 AVER PRESS> 0.00000 -173.45572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2122.00000 0.36393 8.13902 8.37056 9.85737 FLUC PROP> 0.62785 0.09300 7.99173 0.38092 251.32993 FLUC INTERN> 5.91664 6.30360 0.00000 3.76076 3.92333 FLUC EXTERN> 6.63283 7.37566 0.00000 3.13063 0.00000 FLUC PRESS> 0.00000 167.55328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.76681139E-05 6.76681139E-05 E AT STEP 0 : -405.52732 -405.52732 CORR. COEFFICIENT : 0.21004020 0.21004020 VELOCITIES HAVE BEEN SCALED - 1.05164 OLD TEMPERATURE - 280.8214 NEW TEMPERATURE - 310.5753 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7651153 VELOCITY : -3.90153849E-16 7.24448779E-15 -5.47747265E-03 ANGULAR MOMENTUM : 71.064991 81.353617 -9.41017244E-11 KINETIC ENERGY : 5.27622424E-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> 1061000 2122.00000 -383.41691 256.37142 -639.78833 310.49812 DYNA PROP> 20.31310 -381.21284 262.97897 2.20407 449.96903 DYNA INTERN> 77.91614 104.62640 0.00000 30.96694 40.82960 DYNA EXTERN> -155.66716 -465.38534 0.00000 -273.07491 0.00000 DYNA PRESS> 0.00000 -299.97935 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 -382.60456 240.35448 -622.95904 291.09958 DYNA PROP> 21.29848 -380.42887 247.53809 2.17569 -279.45327 DYNA INTERN> 79.54537 117.54322 0.00000 35.86173 38.87359 DYNA EXTERN> -152.17566 -475.55438 0.00000 -267.05290 0.00000 DYNA PRESS> 0.00000 186.30218 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 -382.27184 251.47741 -633.74925 304.57085 DYNA PROP> 21.62453 -380.63889 259.10290 1.63295 -239.57235 DYNA INTERN> 77.81592 123.53078 0.00000 38.33094 37.73794 DYNA EXTERN> -164.70235 -474.51806 0.00000 -271.94441 0.00000 DYNA PRESS> 0.00000 159.71490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98377 OLD TEMPERATURE - 304.5709 NEW TEMPERATURE - 294.7657 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7772756 VELOCITY : 3.81069199E-15 2.25679223E-15 -2.19225056E-03 ANGULAR MOMENTUM : 6.8744656 15.335649 7.77632449E-12 KINETIC ENERGY : 8.45168275E-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> 1061200 2122.40000 -390.37640 243.37285 -633.74925 294.75521 DYNA PROP> 21.62453 -387.83933 250.99659 2.53707 -240.49612 DYNA INTERN> 77.81592 123.53078 0.00000 38.33094 37.73794 DYNA EXTERN> -164.70235 -474.51806 0.00000 -271.94441 0.00000 DYNA PRESS> 0.00000 160.33075 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 -390.80551 245.94800 -636.75351 297.87404 DYNA PROP> 21.94562 -388.77888 253.36773 2.02662 360.76191 DYNA INTERN> 87.52083 108.78596 0.00000 38.68634 37.08323 DYNA EXTERN> -165.23257 -472.32008 0.00000 -271.27722 0.00000 DYNA PRESS> 0.00000 -240.50794 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 -391.30640 259.68458 -650.99099 314.51077 DYNA PROP> 21.07658 -388.72605 266.83493 2.58036 35.04321 DYNA INTERN> 73.59568 103.10298 0.00000 45.71124 38.97268 DYNA EXTERN> -163.91927 -478.94527 0.00000 -269.50904 0.00000 DYNA PRESS> 0.00000 -23.36214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.30640 259.68458 -650.99099 314.51077 DYNA PROP> 21.07658 -388.57034 266.83493 2.73606 35.04321 DYNA INTERN> 73.59568 103.10298 0.00000 45.71124 38.97268 DYNA EXTERN> -163.91927 -478.94527 0.00000 -269.50904 0.00000 DYNA PRESS> 0.00000 -23.36214 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 -390.73525 263.87416 -654.60941 319.58488 DYNA PROP> 21.97785 -388.68773 271.54276 2.04752 296.76837 DYNA INTERN> 79.01200 116.59457 0.00000 33.35471 35.97279 DYNA EXTERN> -167.85670 -484.84869 0.00000 -266.83809 0.00000 DYNA PRESS> 0.00000 -197.84558 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 -391.04198 251.64521 -642.68719 304.77408 DYNA PROP> 21.55420 -388.57682 258.89577 2.46516 558.94047 DYNA INTERN> 83.46851 113.84275 0.00000 34.85200 46.36356 DYNA EXTERN> -172.69976 -482.81954 0.00000 -265.69471 0.00000 DYNA PRESS> 0.00000 -372.62698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97197 OLD TEMPERATURE - 304.7741 NEW TEMPERATURE - 287.9298 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7608186 VELOCITY : 3.97136214E-15 2.91554775E-15 2.09923876E-03 ANGULAR MOMENTUM : 52.640857 -16.947619 7.37012768E-11 KINETIC ENERGY : 7.74972842E-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> 1061600 2123.20000 -404.96159 237.72560 -642.68719 287.91567 DYNA PROP> 21.55420 -402.54504 244.97317 2.41656 557.32186 DYNA INTERN> 83.46851 113.84275 0.00000 34.85200 46.36356 DYNA EXTERN> -172.69976 -482.81954 0.00000 -265.69471 0.00000 DYNA PRESS> 0.00000 -371.54790 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 -405.18908 247.95687 -653.14595 300.30704 DYNA PROP> 22.07174 -402.74607 255.10750 2.44302 77.08483 DYNA INTERN> 87.44040 99.77374 0.00000 34.39327 41.95763 DYNA EXTERN> -164.58220 -486.96595 0.00000 -265.16285 0.00000 DYNA PRESS> 0.00000 -51.38988 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 -405.30376 244.36803 -649.67179 295.96050 DYNA PROP> 20.75037 -402.51518 250.96331 2.78858 184.14284 DYNA INTERN> 82.90945 113.59653 0.00000 26.91639 38.16318 DYNA EXTERN> -165.44776 -478.96127 0.00000 -266.84831 0.00000 DYNA PRESS> 0.00000 -122.76189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.30376 244.36803 -649.67179 295.96050 DYNA PROP> 20.75037 -404.25873 250.96331 1.04503 184.14284 DYNA INTERN> 82.90945 113.59653 0.00000 26.91639 38.16318 DYNA EXTERN> -165.44776 -478.96127 0.00000 -266.84831 0.00000 DYNA PRESS> 0.00000 -122.76189 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 -405.25066 231.84525 -637.09591 280.79383 DYNA PROP> 21.77973 -402.66936 238.89505 2.58130 665.45452 DYNA INTERN> 95.88409 104.27958 0.00000 33.23198 35.02206 DYNA EXTERN> -162.30701 -472.95594 0.00000 -270.25066 0.00000 DYNA PRESS> 0.00000 -443.63634 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 -404.42364 235.24543 -639.66908 284.91188 DYNA PROP> 22.50333 -402.85140 242.95334 1.57224 181.80700 DYNA INTERN> 92.41548 107.92255 0.00000 42.77079 32.25020 DYNA EXTERN> -165.49369 -476.55606 0.00000 -272.97836 0.00000 DYNA PRESS> 0.00000 -121.20466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.02562 249.40049 -644.42610 302.05544 AVER PROP> 21.43242 -392.65178 256.52501 2.37383 239.88483 AVER INTERN> 83.16507 109.72151 0.00000 36.90243 37.64234 AVER EXTERN> -165.59927 -477.58696 0.00000 -268.67122 0.00000 AVER PRESS> 0.00000 -159.92322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2124.00000 8.73754 8.78536 10.48495 10.64018 FLUC PROP> 0.67747 8.73197 8.59801 0.41826 297.58965 FLUC INTERN> 6.73177 6.89153 0.00000 4.75816 4.27675 FLUC EXTERN> 6.92853 7.44633 0.00000 3.16761 0.00000 FLUC PRESS> 0.00000 198.39310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.80038833E-02 -2.80038833E-02 E AT STEP 0 : -378.63584 -378.63584 CORR. COEFFICIENT : -0.92579545 -0.92579545 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.42364 235.24543 -639.66908 284.91188 DYNA PROP> 22.50333 -401.65479 242.95334 2.76885 181.80700 DYNA INTERN> 92.41548 107.92255 0.00000 42.77079 32.25020 DYNA EXTERN> -165.49369 -476.55606 0.00000 -272.97836 0.00000 DYNA PRESS> 0.00000 -121.20466 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 -404.54957 238.11889 -642.66846 288.39200 DYNA PROP> 22.50839 -402.82495 245.80568 1.72462 426.32500 DYNA INTERN> 92.41216 103.73541 0.00000 39.01127 36.41890 DYNA EXTERN> -172.56548 -466.60516 0.00000 -275.07556 0.00000 DYNA PRESS> 0.00000 -284.21666 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 -405.17652 249.79145 -654.96797 302.52894 DYNA PROP> 21.22147 -402.84879 256.68862 2.32773 325.79018 DYNA INTERN> 82.07348 104.02424 0.00000 37.16261 33.48471 DYNA EXTERN> -166.06197 -473.39258 0.00000 -272.25846 0.00000 DYNA PRESS> 0.00000 -217.19346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.17652 249.79145 -654.96797 302.52894 DYNA PROP> 21.22147 -404.60461 256.68862 0.57191 325.79018 DYNA INTERN> 82.07348 104.02424 0.00000 37.16261 33.48471 DYNA EXTERN> -166.06197 -473.39258 0.00000 -272.25846 0.00000 DYNA PRESS> 0.00000 -217.19346 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 -405.13237 243.93073 -649.06310 295.43087 DYNA PROP> 21.46068 -402.82138 251.00812 2.31099 300.29171 DYNA INTERN> 87.55314 94.27746 0.00000 40.67351 38.43313 DYNA EXTERN> -166.90545 -472.34803 0.00000 -270.74685 0.00000 DYNA PRESS> 0.00000 -200.19447 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 -406.09647 255.22554 -661.32201 309.11032 DYNA PROP> 19.82524 -402.72012 261.26666 3.37635 -26.40833 DYNA INTERN> 70.30387 105.58763 0.00000 30.83926 36.60434 DYNA EXTERN> -163.02515 -471.43706 0.00000 -270.19490 0.00000 DYNA PRESS> 0.00000 17.60555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09647 255.22554 -661.32201 309.11032 DYNA PROP> 19.82524 -404.81964 261.26666 1.27682 -26.40833 DYNA INTERN> 70.30387 105.58763 0.00000 30.83926 36.60434 DYNA EXTERN> -163.02515 -471.43706 0.00000 -270.19490 0.00000 DYNA PRESS> 0.00000 17.60555 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 -405.35736 250.26381 -655.62117 303.10103 DYNA PROP> 20.70714 -402.85736 256.93746 2.50001 211.36833 DYNA INTERN> 77.69626 114.51818 0.00000 35.57897 34.27553 DYNA EXTERN> -165.96514 -481.13707 0.00000 -270.58790 0.00000 DYNA PRESS> 0.00000 -140.91222 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 -404.69465 240.34569 -645.04034 291.08894 DYNA PROP> 21.47916 -402.82472 247.56109 1.86993 323.37681 DYNA INTERN> 80.20448 110.39954 0.00000 36.25261 36.95694 DYNA EXTERN> -168.51038 -468.51684 0.00000 -271.82670 0.00000 DYNA PRESS> 0.00000 -215.58454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69465 240.34569 -645.04034 291.08894 DYNA PROP> 21.47916 -401.32663 247.56109 3.36802 323.37681 DYNA INTERN> 80.20448 110.39954 0.00000 36.25261 36.95694 DYNA EXTERN> -168.51038 -468.51684 0.00000 -271.82670 0.00000 DYNA PRESS> 0.00000 -215.58454 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 -405.74804 255.92579 -661.67382 309.95840 DYNA PROP> 19.34672 -402.75869 262.04925 2.98935 -7.36754 DYNA INTERN> 67.95487 110.55165 0.00000 37.96338 29.60476 DYNA EXTERN> -166.69312 -469.76599 0.00000 -271.28938 0.00000 DYNA PRESS> 0.00000 4.91169 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 -404.58625 234.00749 -638.59374 283.41257 DYNA PROP> 21.51409 -402.77113 241.21902 1.81512 244.88887 DYNA INTERN> 79.17059 108.33094 0.00000 41.49614 43.97970 DYNA EXTERN> -162.84100 -480.64646 0.00000 -268.08364 0.00000 DYNA PRESS> 0.00000 -163.25925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.58625 234.00749 -638.59374 283.41257 DYNA PROP> 21.51409 -402.09134 241.21902 2.49492 244.88887 DYNA INTERN> 79.17059 108.33094 0.00000 41.49614 43.97970 DYNA EXTERN> -162.84100 -480.64646 0.00000 -268.08364 0.00000 DYNA PRESS> 0.00000 -163.25925 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 -405.25385 234.49505 -639.74890 284.00308 DYNA PROP> 20.81640 -402.73688 241.23881 2.51697 317.08942 DYNA INTERN> 83.32932 116.59015 0.00000 31.97516 40.54669 DYNA EXTERN> -161.29344 -482.35226 0.00000 -268.54452 0.00000 DYNA PRESS> 0.00000 -211.39295 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 -405.18924 243.12865 -648.31789 294.45945 DYNA PROP> 21.19050 -402.89515 249.94461 2.29409 204.47933 DYNA INTERN> 86.18575 114.65056 0.00000 36.52777 32.45634 DYNA EXTERN> -169.77934 -477.60431 0.00000 -270.75465 0.00000 DYNA PRESS> 0.00000 -136.31956 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 2126.00000 -405.12499 244.06103 -649.18602 295.58868 AVER PROP> 21.04523 -402.81520 250.98818 2.30979 250.80848 AVER INTERN> 81.40209 108.74768 0.00000 35.99948 37.09059 AVER EXTERN> -164.12178 -477.36415 0.00000 -270.93992 0.00000 AVER PRESS> 0.00000 -167.20566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2126.00000 0.35995 8.54776 8.78834 10.35241 FLUC PROP> 0.58889 0.06408 8.32519 0.38823 242.99072 FLUC INTERN> 5.87622 7.20117 0.00000 4.32856 4.02126 FLUC EXTERN> 6.54750 6.04671 0.00000 1.56975 0.00000 FLUC PRESS> 0.00000 161.99382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.09731726E-05 -6.09731726E-05 E AT STEP 0 : -402.78468 -402.78468 CORR. COEFFICIENT : -0.27466955 -0.27466955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18924 243.12865 -648.31789 294.45945 DYNA PROP> 21.19050 -402.15161 249.94461 3.03764 204.47933 DYNA INTERN> 86.18575 114.65056 0.00000 36.52777 32.45634 DYNA EXTERN> -169.77934 -477.60431 0.00000 -270.75465 0.00000 DYNA PRESS> 0.00000 -136.31956 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 -405.10973 234.31654 -639.42627 283.78688 DYNA PROP> 21.00268 -403.02861 241.16028 2.08112 160.44986 DYNA INTERN> 83.53548 104.34314 0.00000 39.21027 40.38197 DYNA EXTERN> -160.97033 -471.81078 0.00000 -274.11602 0.00000 DYNA PRESS> 0.00000 -106.96657 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 -405.52026 238.74194 -644.26220 289.14659 DYNA PROP> 20.28078 -402.88153 245.45047 2.63873 224.57497 DYNA INTERN> 81.72916 110.26112 0.00000 32.38205 42.82267 DYNA EXTERN> -151.46374 -487.21115 0.00000 -272.78230 0.00000 DYNA PRESS> 0.00000 -149.71665 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> 1063200 2126.40000 -405.52026 238.74194 -644.26220 289.14659 DYNA PROP> 20.28078 -400.03314 245.45047 5.48711 224.57497 DYNA INTERN> 81.72916 110.26112 0.00000 32.38205 42.82267 DYNA EXTERN> -151.46374 -487.21115 0.00000 -272.78230 0.00000 DYNA PRESS> 0.00000 -149.71665 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 -405.30578 250.53389 -655.83967 303.42813 DYNA PROP> 20.44458 -402.96809 257.27129 2.33769 240.26109 DYNA INTERN> 76.09814 111.73275 0.00000 37.17113 31.81904 DYNA EXTERN> -162.87141 -477.65032 0.00000 -272.13899 0.00000 DYNA PRESS> 0.00000 -160.17406 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 -404.73339 255.44969 -660.18308 309.38179 DYNA PROP> 21.06201 -402.72715 262.49028 2.00624 494.90901 DYNA INTERN> 78.23752 112.60367 0.00000 35.12940 33.10719 DYNA EXTERN> -182.96026 -461.43287 0.00000 -274.86773 0.00000 DYNA PRESS> 0.00000 -329.93934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.73339 255.44969 -660.18308 309.38179 DYNA PROP> 21.06201 -402.35336 262.49028 2.38003 494.90901 DYNA INTERN> 78.23752 112.60367 0.00000 35.12940 33.10719 DYNA EXTERN> -182.96026 -461.43287 0.00000 -274.86773 0.00000 DYNA PRESS> 0.00000 -329.93934 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 -405.40995 259.19728 -664.60724 313.92059 DYNA PROP> 20.09806 -402.77506 265.73203 2.63489 -45.13573 DYNA INTERN> 79.61848 103.31578 0.00000 37.31797 34.37991 DYNA EXTERN> -163.17773 -485.10814 0.00000 -270.95351 0.00000 DYNA PRESS> 0.00000 30.09048 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 -404.69263 236.30715 -640.99978 286.19776 DYNA PROP> 21.24293 -402.74764 243.49360 1.94499 138.08407 DYNA INTERN> 83.92336 123.01520 0.00000 32.28201 36.73956 DYNA EXTERN> -162.98930 -484.97934 0.00000 -268.99127 0.00000 DYNA PRESS> 0.00000 -92.05605 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.69263 236.30715 -640.99978 286.19776 DYNA PROP> 21.24293 -401.55200 243.49360 3.14063 138.08407 DYNA INTERN> 83.92336 123.01520 0.00000 32.28201 36.73956 DYNA EXTERN> -162.98930 -484.97934 0.00000 -268.99127 0.00000 DYNA PRESS> 0.00000 -92.05605 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 -404.67152 236.76319 -641.43471 286.75008 DYNA PROP> 21.54200 -402.79145 243.91945 1.88006 754.79197 DYNA INTERN> 93.52625 99.44405 0.00000 43.65283 35.65841 DYNA EXTERN> -175.48328 -467.64297 0.00000 -270.58999 0.00000 DYNA PRESS> 0.00000 -503.19465 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 -405.63520 244.96701 -650.60222 296.68594 DYNA PROP> 19.85106 -402.74933 251.29802 2.88588 78.79673 DYNA INTERN> 76.63750 100.83470 0.00000 40.75032 36.81822 DYNA EXTERN> -157.21991 -478.78982 0.00000 -269.63322 0.00000 DYNA PRESS> 0.00000 -52.53116 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.63520 244.96701 -650.60222 296.68594 DYNA PROP> 19.85106 -403.14593 251.29802 2.48928 78.79673 DYNA INTERN> 76.63750 100.83470 0.00000 40.75032 36.81822 DYNA EXTERN> -157.21991 -478.78982 0.00000 -269.63322 0.00000 DYNA PRESS> 0.00000 -52.53116 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 -405.47567 234.79933 -640.27500 284.37160 DYNA PROP> 20.10337 -402.94143 241.38528 2.53424 253.82730 DYNA INTERN> 68.21615 108.98540 0.00000 50.36997 36.33628 DYNA EXTERN> -161.13441 -473.82424 0.00000 -269.22416 0.00000 DYNA PRESS> 0.00000 -169.21820 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 -404.76262 238.10200 -642.86462 288.37155 DYNA PROP> 21.20922 -402.70130 245.38529 2.06132 396.27827 DYNA INTERN> 84.30351 117.04086 0.00000 37.12005 26.55585 DYNA EXTERN> -167.40748 -467.80648 0.00000 -272.67092 0.00000 DYNA PRESS> 0.00000 -264.18551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.08690 243.34624 -648.43314 294.72298 AVER PROP> 20.80118 -402.80759 250.18338 2.27931 240.29977 AVER INTERN> 79.85665 109.02274 0.00000 36.76380 36.08180 AVER EXTERN> -163.64675 -475.82669 0.00000 -270.68470 0.00000 AVER PRESS> 0.00000 -160.19985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2128.00000 0.38207 8.16669 8.38413 9.89090 FLUC PROP> 0.63486 0.12533 7.95800 0.40239 255.15122 FLUC INTERN> 6.31159 6.37973 0.00000 4.11566 3.67374 FLUC EXTERN> 7.83898 7.17954 0.00000 2.53065 0.00000 FLUC PRESS> 0.00000 170.10082 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.40631721E-04 2.40631721E-04 E AT STEP 0 : -402.92803 -402.92803 CORR. COEFFICIENT : 0.55425583 0.55425583 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.76262 238.10200 -642.86462 288.37155 DYNA PROP> 21.20922 -399.88366 245.38529 4.87896 396.27827 DYNA INTERN> 84.30351 117.04086 0.00000 37.12005 26.55585 DYNA EXTERN> -167.40748 -467.80648 0.00000 -272.67092 0.00000 DYNA PRESS> 0.00000 -264.18551 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 -405.36135 253.62343 -658.98477 307.16995 DYNA PROP> 20.39767 -402.63426 260.12202 2.72709 210.07303 DYNA INTERN> 72.92134 95.15546 0.00000 37.60587 37.50620 DYNA EXTERN> -161.05965 -470.75520 0.00000 -270.35879 0.00000 DYNA PRESS> 0.00000 -140.04868 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 -404.96709 246.15547 -651.12256 298.12531 DYNA PROP> 21.36034 -402.60515 252.95433 2.36193 332.10752 DYNA INTERN> 77.67088 111.30555 0.00000 35.95800 32.72995 DYNA EXTERN> -163.14867 -478.49508 0.00000 -267.14319 0.00000 DYNA PRESS> 0.00000 -221.40501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96709 246.15547 -651.12256 298.12531 DYNA PROP> 21.36034 -401.77986 252.95433 3.18723 332.10752 DYNA INTERN> 77.67088 111.30555 0.00000 35.95800 32.72995 DYNA EXTERN> -163.14867 -478.49508 0.00000 -267.14319 0.00000 DYNA PRESS> 0.00000 -221.40501 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 -405.22769 243.27268 -648.50037 294.63389 DYNA PROP> 20.94792 -402.80019 250.07334 2.42750 -33.46637 DYNA INTERN> 75.46347 102.87727 0.00000 39.34773 39.51178 DYNA EXTERN> -167.67853 -464.66685 0.00000 -273.35525 0.00000 DYNA PRESS> 0.00000 22.31091 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 -405.20122 245.64940 -650.85062 297.51240 DYNA PROP> 20.68369 -402.91813 252.45766 2.28309 245.78586 DYNA INTERN> 80.35379 106.83506 0.00000 37.83263 39.40756 DYNA EXTERN> -168.92121 -473.18048 0.00000 -273.17797 0.00000 DYNA PRESS> 0.00000 -163.85724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.20122 245.64940 -650.85062 297.51240 DYNA PROP> 20.68369 -405.90928 252.45766 -0.70807 245.78586 DYNA INTERN> 80.35379 106.83506 0.00000 37.83263 39.40756 DYNA EXTERN> -168.92121 -473.18048 0.00000 -273.17797 0.00000 DYNA PRESS> 0.00000 -163.85724 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 -404.39673 235.62693 -640.02365 285.37392 DYNA PROP> 21.95347 -402.81406 243.07655 1.58267 141.73933 DYNA INTERN> 86.39046 101.80555 0.00000 35.32132 35.02817 DYNA EXTERN> -153.83787 -471.21005 0.00000 -273.52125 0.00000 DYNA PRESS> 0.00000 -94.49289 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 -405.45483 249.44142 -654.89626 302.10502 DYNA PROP> 19.84557 -402.76686 255.73293 2.68797 -29.50903 DYNA INTERN> 69.14863 104.93214 0.00000 34.57863 44.83537 DYNA EXTERN> -155.37208 -483.95354 0.00000 -269.06541 0.00000 DYNA PRESS> 0.00000 19.67269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.45483 249.44142 -654.89626 302.10502 DYNA PROP> 19.84557 -403.66782 255.73293 1.78701 -29.50903 DYNA INTERN> 69.14863 104.93214 0.00000 34.57863 44.83537 DYNA EXTERN> -155.37208 -483.95354 0.00000 -269.06541 0.00000 DYNA PRESS> 0.00000 19.67269 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 -404.95019 238.76479 -643.71498 289.17426 DYNA PROP> 20.83721 -402.83263 245.64260 2.11756 501.56995 DYNA INTERN> 82.93056 111.22295 0.00000 33.16849 36.65899 DYNA EXTERN> -172.77983 -465.09217 0.00000 -269.82396 0.00000 DYNA PRESS> 0.00000 -334.37997 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 -404.78897 240.61771 -645.40667 291.41838 DYNA PROP> 20.87615 -402.81980 247.44272 1.96917 558.23840 DYNA INTERN> 82.13675 98.89377 0.00000 39.54405 42.14410 DYNA EXTERN> -164.36324 -473.57371 0.00000 -270.18839 0.00000 DYNA PRESS> 0.00000 -372.15893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78897 240.61771 -645.40667 291.41838 DYNA PROP> 20.87615 -401.90039 247.44272 2.88858 558.23840 DYNA INTERN> 82.13675 98.89377 0.00000 39.54405 42.14410 DYNA EXTERN> -164.36324 -473.57371 0.00000 -270.18839 0.00000 DYNA PRESS> 0.00000 -372.15893 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 -405.18840 239.10362 -644.29202 289.58464 DYNA PROP> 20.13762 -402.87494 245.41115 2.31346 -45.12409 DYNA INTERN> 84.77991 110.41998 0.00000 40.17954 32.29998 DYNA EXTERN> -172.99783 -469.16243 0.00000 -269.81117 0.00000 DYNA PRESS> 0.00000 30.08272 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 -404.50603 235.76650 -640.27254 285.54296 DYNA PROP> 21.04918 -402.75628 242.57229 1.74975 331.68338 DYNA INTERN> 78.31974 113.23743 0.00000 36.49797 37.11014 DYNA EXTERN> -163.43125 -472.76840 0.00000 -269.23817 0.00000 DYNA PRESS> 0.00000 -221.12225 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.03819 241.34983 -646.38802 292.30508 AVER PROP> 20.82924 -402.78879 248.10279 2.24940 261.60462 AVER INTERN> 79.71670 107.17991 0.00000 37.62233 36.30775 AVER EXTERN> -166.42141 -470.12547 0.00000 -270.66782 0.00000 AVER PRESS> 0.00000 -174.40308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2130.00000 0.39703 8.46602 8.71106 10.25342 FLUC PROP> 0.69249 0.09709 8.24586 0.42757 266.23591 FLUC INTERN> 6.31547 6.35738 0.00000 3.89437 4.11043 FLUC EXTERN> 7.03390 5.50547 0.00000 2.52896 0.00000 FLUC PRESS> 0.00000 177.49061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74016507E-04 -1.74016507E-04 E AT STEP 0 : -402.70169 -402.70169 CORR. COEFFICIENT : -0.51740096 -0.51740096 VELOCITIES HAVE BEEN SCALED - 1.03573 OLD TEMPERATURE - 285.5430 NEW TEMPERATURE - 306.3097 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.1753308 VELOCITY : -2.41756497E-15 9.27202517E-15 -6.67200951E-03 ANGULAR MOMENTUM : -53.441304 84.276103 -1.00437045E-09 KINETIC ENERGY : 7.82845613E-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> 1065000 2130.00000 -387.44721 252.82533 -640.27254 306.20335 DYNA PROP> 21.04918 -385.18199 259.63559 2.26522 333.97347 DYNA INTERN> 78.31974 113.23743 0.00000 36.49797 37.11014 DYNA EXTERN> -163.43125 -472.76840 0.00000 -269.23817 0.00000 DYNA PRESS> 0.00000 -222.64898 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 -387.57425 266.59008 -654.16433 322.87420 DYNA PROP> 20.92033 -385.36937 273.34196 2.20488 146.49151 DYNA INTERN> 80.04407 102.72736 0.00000 35.06037 38.05174 DYNA EXTERN> -166.19134 -476.05897 0.00000 -267.79756 0.00000 DYNA PRESS> 0.00000 -97.66101 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 -388.18382 246.10379 -634.28761 298.06272 DYNA PROP> 20.20754 -385.37692 252.29288 2.80690 113.82377 DYNA INTERN> 83.41199 112.85919 0.00000 38.23472 31.41365 DYNA EXTERN> -157.58317 -474.85324 0.00000 -267.77074 0.00000 DYNA PRESS> 0.00000 -75.88252 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98045 OLD TEMPERATURE - 298.0627 NEW TEMPERATURE - 286.5213 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.1712774 VELOCITY : -1.97362292E-15 1.82905135E-15 8.78116617E-04 ANGULAR MOMENTUM : 3.3035854 -9.1667538 1.19105918E-10 KINETIC ENERGY : 1.35602345E-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> 1065200 2130.40000 -397.71474 236.57286 -634.28761 286.51957 DYNA PROP> 20.20754 -395.65105 242.76037 2.06370 112.81600 DYNA INTERN> 83.41199 112.85919 0.00000 38.23472 31.41365 DYNA EXTERN> -157.58317 -474.85324 0.00000 -267.77074 0.00000 DYNA PRESS> 0.00000 -75.21066 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 -397.48636 242.02959 -639.51595 293.12835 DYNA PROP> 20.48827 -395.22184 248.69277 2.26452 -239.02483 DYNA INTERN> 73.93619 111.77035 0.00000 31.38569 48.47923 DYNA EXTERN> -169.38100 -465.20622 0.00000 -270.50020 0.00000 DYNA PRESS> 0.00000 159.34989 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 -397.17826 250.66618 -647.84444 303.58835 DYNA PROP> 20.79422 -395.18619 257.58112 1.99206 431.69274 DYNA INTERN> 82.53549 107.27064 0.00000 34.58210 39.37623 DYNA EXTERN> -166.38557 -471.52934 0.00000 -273.69399 0.00000 DYNA PRESS> 0.00000 -287.79516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.17826 250.66618 -647.84444 303.58835 DYNA PROP> 20.79422 -394.90781 257.58112 2.27045 431.69274 DYNA INTERN> 82.53549 107.27064 0.00000 34.58210 39.37623 DYNA EXTERN> -166.38557 -471.52934 0.00000 -273.69399 0.00000 DYNA PRESS> 0.00000 -287.79516 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 -397.16393 248.89628 -646.06021 301.44478 DYNA PROP> 21.00165 -395.01470 255.65401 2.14923 -219.10527 DYNA INTERN> 81.23138 112.60636 0.00000 28.47743 42.89411 DYNA EXTERN> -160.54988 -476.84239 0.00000 -273.87722 0.00000 DYNA PRESS> 0.00000 146.07018 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 -397.23780 228.28953 -625.52733 276.48740 DYNA PROP> 21.02691 -394.85400 234.92134 2.38380 90.07862 DYNA INTERN> 78.73297 109.20631 0.00000 42.23855 38.69837 DYNA EXTERN> -151.58594 -473.39581 0.00000 -269.42178 0.00000 DYNA PRESS> 0.00000 -60.05241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.23780 228.28953 -625.52733 276.48740 DYNA PROP> 21.02691 -395.11470 234.92134 2.12310 90.07862 DYNA INTERN> 78.73297 109.20631 0.00000 42.23855 38.69837 DYNA EXTERN> -151.58594 -473.39581 0.00000 -269.42178 0.00000 DYNA PRESS> 0.00000 -60.05241 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 -397.76878 253.06018 -650.82896 306.48778 DYNA PROP> 19.86177 -394.92289 259.25785 2.84589 181.85082 DYNA INTERN> 68.69185 109.35434 0.00000 34.72346 40.71219 DYNA EXTERN> -163.69518 -468.90705 0.00000 -271.70856 0.00000 DYNA PRESS> 0.00000 -121.23388 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 -397.63032 239.66520 -637.29552 290.26478 DYNA PROP> 19.79088 -394.97350 246.01318 2.65682 40.33407 DYNA INTERN> 74.60536 118.57613 0.00000 41.54775 30.39772 DYNA EXTERN> -162.94500 -467.39161 0.00000 -272.08587 0.00000 DYNA PRESS> 0.00000 -26.88938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.63032 239.66520 -637.29552 290.26478 DYNA PROP> 19.79088 -395.91815 246.01318 1.71217 40.33407 DYNA INTERN> 74.60536 118.57613 0.00000 41.54775 30.39772 DYNA EXTERN> -162.94500 -467.39161 0.00000 -272.08587 0.00000 DYNA PRESS> 0.00000 -26.88938 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 -396.84425 239.24238 -636.08664 289.75269 DYNA PROP> 21.70426 -395.15787 246.60766 1.68639 621.22196 DYNA INTERN> 90.70344 112.87513 0.00000 35.96842 31.97110 DYNA EXTERN> -162.93824 -474.20966 0.00000 -270.45683 0.00000 DYNA PRESS> 0.00000 -414.14797 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 -397.60707 259.78051 -657.38758 314.62696 DYNA PROP> 21.17876 -395.22719 266.58736 2.37988 884.78553 DYNA INTERN> 85.12757 110.51111 0.00000 27.19296 35.67944 DYNA EXTERN> -174.00410 -464.82541 0.00000 -277.06915 0.00000 DYNA PRESS> 0.00000 -589.85702 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 2132.00000 -395.38067 247.53110 -642.91177 299.79138 AVER PROP> 20.84766 -393.14058 254.24950 2.24009 254.24963 AVER INTERN> 79.80582 110.27794 0.00000 36.52875 37.88393 AVER EXTERN> -164.02747 -472.12339 0.00000 -271.25735 0.00000 AVER PRESS> 0.00000 -169.49976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2132.00000 3.90298 9.27527 9.27618 11.23352 FLUC PROP> 0.65027 3.88263 9.05473 0.41183 269.99157 FLUC INTERN> 6.59610 6.61153 0.00000 3.32347 4.31636 FLUC EXTERN> 6.58877 5.48201 0.00000 2.13967 0.00000 FLUC PRESS> 0.00000 179.99438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.23847770E-03 -9.23847770E-03 E AT STEP 0 : -388.51672 -388.51672 CORR. COEFFICIENT : -0.68688419 -0.68688419 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.60707 259.78051 -657.38758 314.62696 DYNA PROP> 21.17876 -396.69570 266.58736 0.91137 884.78553 DYNA INTERN> 85.12757 110.51111 0.00000 27.19296 35.67944 DYNA EXTERN> -174.00410 -464.82541 0.00000 -277.06915 0.00000 DYNA PRESS> 0.00000 -589.85702 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 -398.07443 242.39166 -640.46609 293.56686 DYNA PROP> 20.06491 -395.13060 248.68243 2.94383 379.68447 DYNA INTERN> 82.70594 108.71080 0.00000 35.49115 37.05493 DYNA EXTERN> -158.84965 -476.00486 0.00000 -269.57441 0.00000 DYNA PRESS> 0.00000 -253.12298 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 -397.19389 245.43050 -642.62439 297.24728 DYNA PROP> 21.75790 -395.18557 252.68601 2.00832 -0.16796 DYNA INTERN> 82.27672 100.87233 0.00000 34.47534 43.72867 DYNA EXTERN> -167.37323 -462.94651 0.00000 -273.65772 0.00000 DYNA PRESS> 0.00000 0.11197 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.19389 245.43050 -642.62439 297.24728 DYNA PROP> 21.75790 -395.89942 252.68601 1.29446 -0.16796 DYNA INTERN> 82.27672 100.87233 0.00000 34.47534 43.72867 DYNA EXTERN> -167.37323 -462.94651 0.00000 -273.65772 0.00000 DYNA PRESS> 0.00000 0.11197 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 -397.21747 257.03087 -654.24834 311.29680 DYNA PROP> 21.60631 -395.17853 264.26780 2.03893 398.64495 DYNA INTERN> 84.24180 100.21217 0.00000 32.15004 39.92256 DYNA EXTERN> -167.26146 -473.69907 0.00000 -269.81438 0.00000 DYNA PRESS> 0.00000 -265.76330 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 -397.11289 242.33293 -639.44582 293.49574 DYNA PROP> 21.51429 -394.98141 249.72611 2.13148 157.10096 DYNA INTERN> 76.62330 121.00718 0.00000 37.84019 28.11682 DYNA EXTERN> -163.70735 -472.84724 0.00000 -266.47872 0.00000 DYNA PRESS> 0.00000 -104.73397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.11289 242.33293 -639.44582 293.49574 DYNA PROP> 21.51429 -392.50582 249.72611 4.60707 157.10096 DYNA INTERN> 76.62330 121.00718 0.00000 37.84019 28.11682 DYNA EXTERN> -163.70735 -472.84724 0.00000 -266.47872 0.00000 DYNA PRESS> 0.00000 -104.73397 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 -397.40584 240.99070 -638.39654 291.87013 DYNA PROP> 21.03050 -394.92666 247.76950 2.47918 329.35558 DYNA INTERN> 88.56484 96.36454 0.00000 35.45392 40.00472 DYNA EXTERN> -170.50724 -460.44531 0.00000 -267.83199 0.00000 DYNA PRESS> 0.00000 -219.57039 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 -397.39891 244.80785 -642.20676 296.49317 DYNA PROP> 21.18237 -394.96684 251.91607 2.43207 336.12011 DYNA INTERN> 77.48730 110.88453 0.00000 35.15255 32.99724 DYNA EXTERN> -164.52338 -464.22081 0.00000 -269.98419 0.00000 DYNA PRESS> 0.00000 -224.08007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.39891 244.80785 -642.20676 296.49317 DYNA PROP> 21.18237 -394.11458 251.91607 3.28434 336.12011 DYNA INTERN> 77.48730 110.88453 0.00000 35.15255 32.99724 DYNA EXTERN> -164.52338 -464.22081 0.00000 -269.98419 0.00000 DYNA PRESS> 0.00000 -224.08007 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 -397.95796 252.32218 -650.28014 305.59398 DYNA PROP> 20.65184 -395.07186 259.06931 2.88610 268.84326 DYNA INTERN> 79.62323 104.26271 0.00000 32.09798 37.55541 DYNA EXTERN> -176.55721 -454.62282 0.00000 -272.63944 0.00000 DYNA PRESS> 0.00000 -179.22884 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 -397.38120 238.13319 -635.51438 288.40931 DYNA PROP> 22.36659 -395.28092 245.62368 2.10028 -35.55556 DYNA INTERN> 85.86250 107.10624 0.00000 32.01800 35.42191 DYNA EXTERN> -165.92848 -457.46366 0.00000 -272.53090 0.00000 DYNA PRESS> 0.00000 23.70370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.38120 238.13319 -635.51438 288.40931 DYNA PROP> 22.36659 -393.98573 245.62368 3.39546 -35.55556 DYNA INTERN> 85.86250 107.10624 0.00000 32.01800 35.42191 DYNA EXTERN> -165.92848 -457.46366 0.00000 -272.53090 0.00000 DYNA PRESS> 0.00000 23.70370 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 -397.96205 246.65426 -644.61631 298.72942 DYNA PROP> 21.47637 -395.23833 253.23674 2.72372 -23.58906 DYNA INTERN> 78.25416 98.18981 0.00000 44.86436 33.56317 DYNA EXTERN> -163.69528 -462.87533 0.00000 -272.91719 0.00000 DYNA PRESS> 0.00000 15.72604 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 -397.83339 247.50460 -645.33800 299.75928 DYNA PROP> 20.80593 -395.14701 254.11048 2.68639 455.05473 DYNA INTERN> 84.62291 92.21753 0.00000 29.59994 36.96665 DYNA EXTERN> -148.04020 -467.74323 0.00000 -272.96159 0.00000 DYNA PRESS> 0.00000 -303.36982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.44220 245.92724 -643.36944 297.84890 AVER PROP> 21.28161 -395.10446 252.93875 2.33774 257.12913 AVER INTERN> 80.98903 108.06825 0.00000 34.62009 36.82594 AVER EXTERN> -164.62585 -468.22332 0.00000 -271.02357 0.00000 AVER PRESS> 0.00000 -171.41942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2134.00000 0.45593 8.57407 8.86029 10.38428 FLUC PROP> 0.76157 0.13061 8.29534 0.48313 248.22932 FLUC INTERN> 6.34421 7.29716 0.00000 3.25648 4.45653 FLUC EXTERN> 6.30748 7.14737 0.00000 2.83070 0.00000 FLUC PRESS> 0.00000 165.48621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.47336192E-05 -9.47336192E-05 E AT STEP 0 : -395.05704 -395.05704 CORR. COEFFICIENT : -0.20938433 -0.20938433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.83339 247.50460 -645.33800 299.75928 DYNA PROP> 20.80593 -395.70925 254.11048 2.12415 455.05473 DYNA INTERN> 84.62291 92.21753 0.00000 29.59994 36.96665 DYNA EXTERN> -148.04020 -467.74323 0.00000 -272.96159 0.00000 DYNA PRESS> 0.00000 -303.36982 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 -397.50016 248.20252 -645.70269 300.60455 DYNA PROP> 21.95613 -395.40100 255.32713 2.09916 528.03836 DYNA INTERN> 88.93131 105.46453 0.00000 34.23671 32.69325 DYNA EXTERN> -150.34560 -483.24395 0.00000 -273.43894 0.00000 DYNA PRESS> 0.00000 -352.02557 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 -397.03759 254.33755 -651.37514 308.03484 DYNA PROP> 21.60280 -395.10860 261.58212 1.92900 318.32805 DYNA INTERN> 91.01555 97.78336 0.00000 38.72539 32.40275 DYNA EXTERN> -160.81928 -480.76698 0.00000 -269.71593 0.00000 DYNA PRESS> 0.00000 -212.21870 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.03759 254.33755 -651.37514 308.03484 DYNA PROP> 21.60280 -393.44759 261.58212 3.59000 318.32805 DYNA INTERN> 91.01555 97.78336 0.00000 38.72539 32.40275 DYNA EXTERN> -160.81928 -480.76698 0.00000 -269.71593 0.00000 DYNA PRESS> 0.00000 -212.21870 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 -397.48791 250.83908 -648.32699 303.79775 DYNA PROP> 21.28871 -394.96183 257.48660 2.52609 138.12788 DYNA INTERN> 79.03030 116.10924 0.00000 36.30452 28.48805 DYNA EXTERN> -163.32585 -475.41417 0.00000 -269.51909 0.00000 DYNA PRESS> 0.00000 -92.08525 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 -396.80360 247.29635 -644.09995 299.50706 DYNA PROP> 21.59070 -394.88795 254.42635 1.91566 442.60685 DYNA INTERN> 87.56272 104.93120 0.00000 39.66874 41.12176 DYNA EXTERN> -170.04373 -484.01465 0.00000 -263.32600 0.00000 DYNA PRESS> 0.00000 -295.07123 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.80360 247.29635 -644.09995 299.50706 DYNA PROP> 21.59070 -395.40389 254.42635 1.39971 442.60685 DYNA INTERN> 87.56272 104.93120 0.00000 39.66874 41.12176 DYNA EXTERN> -170.04373 -484.01465 0.00000 -263.32600 0.00000 DYNA PRESS> 0.00000 -295.07123 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 -396.78643 246.24671 -643.03314 298.23582 DYNA PROP> 21.58632 -394.77527 253.28831 2.01116 329.20779 DYNA INTERN> 83.00153 111.71261 0.00000 36.61957 40.97407 DYNA EXTERN> -167.19162 -486.30094 0.00000 -261.84836 0.00000 DYNA PRESS> 0.00000 -219.47186 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 -397.67614 264.36474 -662.04088 320.17903 DYNA PROP> 20.24403 -394.88033 270.70082 2.79580 -131.59275 DYNA INTERN> 77.60485 105.02832 0.00000 36.18390 38.80320 DYNA EXTERN> -163.55286 -495.63809 0.00000 -260.47020 0.00000 DYNA PRESS> 0.00000 87.72850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.67614 264.36474 -662.04088 320.17903 DYNA PROP> 20.24403 -396.17662 270.70082 1.49952 -131.59275 DYNA INTERN> 77.60485 105.02832 0.00000 36.18390 38.80320 DYNA EXTERN> -163.55286 -495.63809 0.00000 -260.47020 0.00000 DYNA PRESS> 0.00000 87.72850 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 -396.50899 252.48191 -648.99090 305.78743 DYNA PROP> 22.50243 -394.96567 260.12533 1.54332 135.58413 DYNA INTERN> 89.41630 98.05956 0.00000 43.54277 39.49853 DYNA EXTERN> -166.06048 -494.00056 0.00000 -259.44700 0.00000 DYNA PRESS> 0.00000 -90.38942 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 -397.57950 248.97508 -646.55458 301.54022 DYNA PROP> 21.05174 -394.96070 255.81651 2.61880 393.02278 DYNA INTERN> 77.26273 98.22234 0.00000 47.72060 38.44397 DYNA EXTERN> -166.38007 -477.75423 0.00000 -264.06993 0.00000 DYNA PRESS> 0.00000 -262.01519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.57950 248.97508 -646.55458 301.54022 DYNA PROP> 21.05174 -395.10143 255.81651 2.47807 393.02278 DYNA INTERN> 77.26273 98.22234 0.00000 47.72060 38.44397 DYNA EXTERN> -166.38007 -477.75423 0.00000 -264.06993 0.00000 DYNA PRESS> 0.00000 -262.01519 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 -397.51398 252.60301 -650.11699 305.93409 DYNA PROP> 21.05934 -394.90936 259.45578 2.60462 246.12506 DYNA INTERN> 73.31831 112.13049 0.00000 42.02986 36.71962 DYNA EXTERN> -172.89481 -477.38758 0.00000 -264.03288 0.00000 DYNA PRESS> 0.00000 -164.08337 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 -396.87751 245.20092 -642.07843 296.96923 DYNA PROP> 22.03549 -394.87238 252.46619 2.00513 94.85366 DYNA INTERN> 87.70300 96.59664 0.00000 38.34920 37.39474 DYNA EXTERN> -160.68712 -478.25696 0.00000 -263.17792 0.00000 DYNA PRESS> 0.00000 -63.23577 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.26810 247.03218 -644.30027 299.18712 AVER PROP> 21.28114 -394.95750 253.96509 2.31060 240.84547 AVER INTERN> 82.65868 106.31690 0.00000 38.92452 38.17597 AVER EXTERN> -164.03631 -481.25050 0.00000 -265.08953 0.00000 AVER PRESS> 0.00000 -160.56364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2136.00000 0.40949 8.31509 8.55911 10.07063 FLUC PROP> 0.65420 0.16262 8.07810 0.41238 223.20002 FLUC INTERN> 6.01468 6.95619 0.00000 4.77077 4.31822 FLUC EXTERN> 6.61233 7.86120 0.00000 5.09779 0.00000 FLUC PRESS> 0.00000 148.80001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.41016478E-04 3.41016478E-04 E AT STEP 0 : -395.12818 -395.12818 CORR. COEFFICIENT : 0.60534861 0.60534861 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.87751 245.20092 -642.07843 296.96923 DYNA PROP> 22.03549 -394.03918 252.46619 2.83833 94.85366 DYNA INTERN> 87.70300 96.59664 0.00000 38.34920 37.39474 DYNA EXTERN> -160.68712 -478.25696 0.00000 -263.17792 0.00000 DYNA PRESS> 0.00000 -63.23577 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 -398.25052 258.45781 -656.70832 313.02499 DYNA PROP> 20.01298 -394.83280 264.48064 3.41772 356.90168 DYNA INTERN> 79.89219 97.57131 0.00000 34.59705 34.00379 DYNA EXTERN> -155.46033 -480.79693 0.00000 -266.51541 0.00000 DYNA PRESS> 0.00000 -237.93446 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 -396.77124 230.21624 -626.98748 278.82090 DYNA PROP> 22.09246 -394.91890 237.54320 1.85234 -102.38434 DYNA INTERN> 88.81839 110.52916 0.00000 35.94690 40.07440 DYNA EXTERN> -154.29799 -479.79775 0.00000 -268.26060 0.00000 DYNA PRESS> 0.00000 68.25623 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.77124 230.21624 -626.98748 278.82090 DYNA PROP> 22.09246 -393.08107 237.54320 3.69017 -102.38434 DYNA INTERN> 88.81839 110.52916 0.00000 35.94690 40.07440 DYNA EXTERN> -154.29799 -479.79775 0.00000 -268.26060 0.00000 DYNA PRESS> 0.00000 68.25623 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 -397.56603 253.59704 -651.16307 307.13799 DYNA PROP> 21.30499 -395.00669 260.45360 2.55933 575.84805 DYNA INTERN> 85.97780 99.16244 0.00000 30.71584 27.76065 DYNA EXTERN> -151.28213 -472.53091 0.00000 -270.96677 0.00000 DYNA PRESS> 0.00000 -383.89870 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 -397.33525 243.61978 -640.95504 295.05428 DYNA PROP> 21.59017 -395.13525 250.83527 2.20000 382.59495 DYNA INTERN> 90.70653 117.44326 0.00000 31.08927 29.98383 DYNA EXTERN> -172.13607 -466.82880 0.00000 -271.21306 0.00000 DYNA PRESS> 0.00000 -255.06330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.33525 243.61978 -640.95504 295.05428 DYNA PROP> 21.59017 -393.81039 250.83527 3.52486 382.59495 DYNA INTERN> 90.70653 117.44326 0.00000 31.08927 29.98383 DYNA EXTERN> -172.13607 -466.82880 0.00000 -271.21306 0.00000 DYNA PRESS> 0.00000 -255.06330 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 -396.72102 242.11471 -638.83573 293.23144 DYNA PROP> 22.81006 -395.21195 249.86231 1.50907 -208.26363 DYNA INTERN> 89.11263 102.51301 0.00000 40.36147 33.00066 DYNA EXTERN> -156.22821 -480.45789 0.00000 -267.13740 0.00000 DYNA PRESS> 0.00000 138.84242 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 -397.77876 250.10291 -647.88167 302.90616 DYNA PROP> 21.09191 -394.97762 256.76477 2.80114 304.37658 DYNA INTERN> 86.63923 89.90396 0.00000 45.93074 37.93460 DYNA EXTERN> -159.95232 -477.18155 0.00000 -271.15633 0.00000 DYNA PRESS> 0.00000 -202.91772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.77876 250.10291 -647.88167 302.90616 DYNA PROP> 21.09191 -395.46571 256.76477 2.31305 304.37658 DYNA INTERN> 86.63923 89.90396 0.00000 45.93074 37.93460 DYNA EXTERN> -159.95232 -477.18155 0.00000 -271.15633 0.00000 DYNA PRESS> 0.00000 -202.91772 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 -397.38646 248.83277 -646.21922 301.36785 DYNA PROP> 21.61672 -395.01463 255.85743 2.37183 438.43580 DYNA INTERN> 85.90495 104.56302 0.00000 43.99146 35.41535 DYNA EXTERN> -161.62180 -482.51253 0.00000 -271.95968 0.00000 DYNA PRESS> 0.00000 -292.29053 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 -396.95889 253.30820 -650.26710 306.78817 DYNA PROP> 22.31215 -395.08471 260.72759 1.87419 40.58802 DYNA INTERN> 87.16221 103.67333 0.00000 27.79630 29.72887 DYNA EXTERN> -161.52944 -467.20305 0.00000 -269.89532 0.00000 DYNA PRESS> 0.00000 -27.05868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.95889 253.30820 -650.26710 306.78817 DYNA PROP> 22.31215 -394.81471 260.72759 2.14418 40.58802 DYNA INTERN> 87.16221 103.67333 0.00000 27.79630 29.72887 DYNA EXTERN> -161.52944 -467.20305 0.00000 -269.89532 0.00000 DYNA PRESS> 0.00000 -27.05868 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 -397.63289 251.03663 -648.66952 304.03701 DYNA PROP> 21.00186 -394.82332 257.73001 2.80957 753.72443 DYNA INTERN> 77.16288 116.76116 0.00000 39.66690 36.07211 DYNA EXTERN> -173.56905 -477.56981 0.00000 -267.19370 0.00000 DYNA PRESS> 0.00000 -502.48295 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 -397.24651 241.78019 -639.02670 292.82630 DYNA PROP> 21.11195 -394.92593 248.77866 2.32058 184.55340 DYNA INTERN> 83.51738 107.55304 0.00000 35.69570 40.02134 DYNA EXTERN> -170.36596 -468.70981 0.00000 -266.73838 0.00000 DYNA PRESS> 0.00000 -123.03560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.31081 245.09713 -642.40793 296.84353 AVER PROP> 21.34146 -394.97365 252.10801 2.33716 247.01403 AVER INTERN> 83.36611 107.70689 0.00000 36.43665 36.10671 AVER EXTERN> -160.95119 -476.54626 0.00000 -268.52684 0.00000 AVER PRESS> 0.00000 -164.67602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2138.00000 0.39729 8.44525 8.69136 10.22826 FLUC PROP> 0.65306 0.09922 8.20840 0.42449 255.83775 FLUC INTERN> 6.40389 7.11233 0.00000 4.68642 3.85187 FLUC EXTERN> 6.12366 6.02026 0.00000 2.25267 0.00000 FLUC PRESS> 0.00000 170.55850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.20691808E-05 1.20691808E-05 E AT STEP 0 : -394.97969 -394.97969 CORR. COEFFICIENT : 3.51159580E-02 3.51159580E-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> 1069000 2138.00000 -397.24651 241.78019 -639.02670 292.82630 DYNA PROP> 21.11195 -394.54394 248.77866 2.70257 184.55340 DYNA INTERN> 83.51738 107.55304 0.00000 35.69570 40.02134 DYNA EXTERN> -170.36596 -468.70981 0.00000 -266.73838 0.00000 DYNA PRESS> 0.00000 -123.03560 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 -397.10903 259.78174 -656.89077 314.62845 DYNA PROP> 21.36995 -395.01272 266.79857 2.09631 256.81649 DYNA INTERN> 79.55331 93.65295 0.00000 37.09723 38.27006 DYNA EXTERN> -168.62211 -467.15154 0.00000 -269.69067 0.00000 DYNA PRESS> 0.00000 -171.21099 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 -397.48177 245.96900 -643.45077 297.89947 DYNA PROP> 20.47255 -394.78591 252.51184 2.69585 397.14535 DYNA INTERN> 77.74532 117.36659 0.00000 39.46901 36.91651 DYNA EXTERN> -165.41943 -484.24946 0.00000 -265.27931 0.00000 DYNA PRESS> 0.00000 -264.76356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.48177 245.96900 -643.45077 297.89947 DYNA PROP> 20.47255 -393.51685 252.51184 3.96492 397.14535 DYNA INTERN> 77.74532 117.36659 0.00000 39.46901 36.91651 DYNA EXTERN> -165.41943 -484.24946 0.00000 -265.27931 0.00000 DYNA PRESS> 0.00000 -264.76356 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 -397.55765 260.23292 -657.79056 315.17488 DYNA PROP> 20.69982 -394.93407 266.97180 2.62358 113.61973 DYNA INTERN> 73.87599 102.52117 0.00000 41.16108 38.13112 DYNA EXTERN> -166.16133 -477.96346 0.00000 -269.35512 0.00000 DYNA PRESS> 0.00000 -75.74649 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 -397.14482 253.18207 -650.32689 306.63541 DYNA PROP> 21.27315 -394.93448 260.24051 2.21034 -158.29991 DYNA INTERN> 79.07908 113.09428 0.00000 38.17364 36.29391 DYNA EXTERN> -153.80529 -496.56212 0.00000 -266.60038 0.00000 DYNA PRESS> 0.00000 105.53327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.14482 253.18207 -650.32689 306.63541 DYNA PROP> 21.27315 -396.41357 260.24051 0.73125 -158.29991 DYNA INTERN> 79.07908 113.09428 0.00000 38.17364 36.29391 DYNA EXTERN> -153.80529 -496.56212 0.00000 -266.60038 0.00000 DYNA PRESS> 0.00000 105.53327 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 -397.10226 255.02117 -652.12343 308.86279 DYNA PROP> 21.57270 -395.00804 262.36445 2.09422 549.65499 DYNA INTERN> 93.01026 104.26190 0.00000 36.97757 31.39685 DYNA EXTERN> -170.44353 -476.56287 0.00000 -270.76363 0.00000 DYNA PRESS> 0.00000 -366.43666 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 -397.00600 257.56501 -654.57101 311.94370 DYNA PROP> 21.75207 -394.80808 264.89451 2.19792 -50.95097 DYNA INTERN> 85.83541 112.51994 0.00000 38.15394 26.88498 DYNA EXTERN> -166.15725 -485.26921 0.00000 -266.53881 0.00000 DYNA PRESS> 0.00000 33.96731 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98376 OLD TEMPERATURE - 311.9437 NEW TEMPERATURE - 301.8937 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8346025 VELOCITY : 3.70595651E-15 1.66426501E-14 -4.98673200E-03 ANGULAR MOMENTUM : -56.880475 -79.531940 1.00035717E-10 KINETIC ENERGY : 4.37315496E-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> 1069600 2139.20000 -405.35596 249.21505 -654.57101 301.83085 DYNA PROP> 21.75207 -402.91399 256.54217 2.44198 -52.05181 DYNA INTERN> 85.83541 112.51994 0.00000 38.15394 26.88498 DYNA EXTERN> -166.15725 -485.26921 0.00000 -266.53881 0.00000 DYNA PRESS> 0.00000 34.70121 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 -405.51465 242.54094 -648.05558 293.74766 DYNA PROP> 21.54564 -403.27351 249.68299 2.24114 266.15519 DYNA INTERN> 80.75664 106.04941 0.00000 32.74981 40.34634 DYNA EXTERN> -172.32806 -467.26297 0.00000 -268.36675 0.00000 DYNA PRESS> 0.00000 -177.43680 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 -405.86368 244.90698 -650.77066 296.61324 DYNA PROP> 20.96324 -403.43451 251.61345 2.42916 659.44777 DYNA INTERN> 80.47121 113.43087 0.00000 34.61923 45.22977 DYNA EXTERN> -176.55327 -480.53168 0.00000 -267.43679 0.00000 DYNA PRESS> 0.00000 -439.63184 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86368 244.90698 -650.77066 296.61324 DYNA PROP> 20.96324 -403.71520 251.61345 2.14848 659.44777 DYNA INTERN> 80.47121 113.43087 0.00000 34.61923 45.22977 DYNA EXTERN> -176.55327 -480.53168 0.00000 -267.43679 0.00000 DYNA PRESS> 0.00000 -439.63184 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 -405.15868 240.61424 -645.77291 291.41418 DYNA PROP> 21.10755 -403.31024 247.76236 1.84844 233.14792 DYNA INTERN> 87.24477 107.40081 0.00000 35.75263 41.73818 DYNA EXTERN> -181.47802 -465.87578 0.00000 -270.55552 0.00000 DYNA PRESS> 0.00000 -155.43195 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 -406.02234 250.33570 -656.35804 303.18810 DYNA PROP> 19.94668 -403.28751 256.66415 2.73483 9.53109 DYNA INTERN> 75.91052 104.81490 0.00000 34.71535 35.50710 DYNA EXTERN> -169.08458 -469.22242 0.00000 -268.99891 0.00000 DYNA PRESS> 0.00000 -6.35406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.58502 247.13435 -647.71937 299.31086 AVER PROP> 21.12902 -398.26602 254.08767 2.31901 267.97911 AVER INTERN> 80.98402 110.28938 0.00000 38.73524 36.06310 AVER EXTERN> -167.45599 -478.44251 0.00000 -267.89261 0.00000 AVER PRESS> 0.00000 -178.65274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2140.00000 4.13117 8.77994 9.01775 10.63361 FLUC PROP> 0.64816 4.12914 8.56792 0.40912 244.40989 FLUC INTERN> 6.17506 7.08681 0.00000 4.42341 4.11588 FLUC EXTERN> 7.33240 7.41372 0.00000 2.09210 0.00000 FLUC PRESS> 0.00000 162.93993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.21277965E-02 -1.21277965E-02 E AT STEP 0 : -392.19605 -392.19605 CORR. COEFFICIENT : -0.84787331 -0.84787331 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.02234 250.33570 -656.35804 303.18810 DYNA PROP> 19.94668 -400.94575 256.66415 5.07658 9.53109 DYNA INTERN> 75.91052 104.81490 0.00000 34.71535 35.50710 DYNA EXTERN> -169.08458 -469.22242 0.00000 -268.99891 0.00000 DYNA PRESS> 0.00000 -6.35406 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 -405.96933 235.63408 -641.60342 285.38259 DYNA PROP> 20.18531 -403.20525 242.05703 2.76408 64.71666 DYNA INTERN> 73.77892 119.89889 0.00000 37.43231 41.11468 DYNA EXTERN> -171.20725 -472.59832 0.00000 -270.02263 0.00000 DYNA PRESS> 0.00000 -43.14444 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 -404.75883 231.54005 -636.29888 280.42419 DYNA PROP> 21.72046 -403.30052 239.12242 1.45831 612.98616 DYNA INTERN> 79.69379 133.38594 0.00000 36.92934 34.27145 DYNA EXTERN> -176.04354 -478.54757 0.00000 -265.98829 0.00000 DYNA PRESS> 0.00000 -408.65744 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.75883 231.54005 -636.29888 280.42419 DYNA PROP> 21.72046 -402.27905 239.12242 2.47978 612.98616 DYNA INTERN> 79.69379 133.38594 0.00000 36.92934 34.27145 DYNA EXTERN> -176.04354 -478.54757 0.00000 -265.98829 0.00000 DYNA PRESS> 0.00000 -408.65744 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 -405.36761 250.91595 -656.28356 303.89085 DYNA PROP> 20.86135 -402.98753 257.84526 2.38008 144.34227 DYNA INTERN> 66.61491 118.66574 0.00000 31.26899 33.32044 DYNA EXTERN> -171.14137 -468.96329 0.00000 -266.04899 0.00000 DYNA PRESS> 0.00000 -96.22818 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 -405.58077 247.72341 -653.30418 300.02428 DYNA PROP> 21.47605 -403.20174 254.82909 2.37902 290.88521 DYNA INTERN> 78.58428 113.85805 0.00000 28.62345 30.87822 DYNA EXTERN> -161.30653 -476.57968 0.00000 -267.36198 0.00000 DYNA PRESS> 0.00000 -193.92347 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.58077 247.72341 -653.30418 300.02428 DYNA PROP> 21.47605 -404.50226 254.82909 1.07851 290.88521 DYNA INTERN> 78.58428 113.85805 0.00000 28.62345 30.87822 DYNA EXTERN> -161.30653 -476.57968 0.00000 -267.36198 0.00000 DYNA PRESS> 0.00000 -193.92347 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 -405.32809 240.38380 -645.71189 291.13510 DYNA PROP> 21.47376 -403.29299 247.70843 2.03510 408.08600 DYNA INTERN> 83.72748 113.13029 0.00000 32.05452 35.86564 DYNA EXTERN> -166.66741 -473.16487 0.00000 -270.65754 0.00000 DYNA PRESS> 0.00000 -272.05733 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 -405.82838 239.44024 -645.26862 289.99232 DYNA PROP> 20.19804 -403.02447 245.88745 2.80391 349.17650 DYNA INTERN> 75.08738 114.34502 0.00000 44.52546 28.02435 DYNA EXTERN> -163.69228 -473.54709 0.00000 -270.01146 0.00000 DYNA PRESS> 0.00000 -232.78434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82838 239.44024 -645.26862 289.99232 DYNA PROP> 20.19804 -404.61838 245.88745 1.21000 349.17650 DYNA INTERN> 75.08738 114.34502 0.00000 44.52546 28.02435 DYNA EXTERN> -163.69228 -473.54709 0.00000 -270.01146 0.00000 DYNA PRESS> 0.00000 -232.78434 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 -405.44072 244.25969 -649.70041 295.82928 DYNA PROP> 21.67173 -403.22339 251.33313 2.21733 782.31814 DYNA INTERN> 88.26897 104.06529 0.00000 38.53306 33.58380 DYNA EXTERN> -177.10826 -464.98536 0.00000 -272.05792 0.00000 DYNA PRESS> 0.00000 -521.54542 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 -405.64318 240.18342 -645.82659 290.89240 DYNA PROP> 20.93194 -403.12500 247.08109 2.51818 337.21312 DYNA INTERN> 82.56150 108.89426 0.00000 31.80611 34.91504 DYNA EXTERN> -163.51623 -473.49029 0.00000 -266.99697 0.00000 DYNA PRESS> 0.00000 -224.80875 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64318 240.18342 -645.82659 290.89240 DYNA PROP> 20.93194 -403.29516 247.08109 2.34802 337.21312 DYNA INTERN> 82.56150 108.89426 0.00000 31.80611 34.91504 DYNA EXTERN> -163.51623 -473.49029 0.00000 -266.99697 0.00000 DYNA PRESS> 0.00000 -224.80875 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 -404.59039 235.06315 -639.65354 284.69111 DYNA PROP> 22.79341 -403.07021 242.97186 1.52018 726.23613 DYNA INTERN> 93.39580 110.90974 0.00000 45.14355 39.05756 DYNA EXTERN> -174.79023 -483.08468 0.00000 -270.28528 0.00000 DYNA PRESS> 0.00000 -484.15742 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 -405.52089 239.49158 -645.01246 290.05450 DYNA PROP> 21.75647 -403.08701 246.77842 2.43388 390.53459 DYNA INTERN> 77.08099 111.47425 0.00000 39.15525 41.72251 DYNA EXTERN> -167.20236 -476.00629 0.00000 -271.23683 0.00000 DYNA PRESS> 0.00000 -260.35639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.47005 242.16430 -647.63436 293.29151 AVER PROP> 21.23197 -403.13600 249.16854 2.33405 247.85804 AVER INTERN> 80.31520 108.97454 0.00000 36.89379 36.44250 AVER EXTERN> -168.47475 -473.14105 0.00000 -268.64460 0.00000 AVER PRESS> 0.00000 -165.23869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2142.00000 0.38839 8.25149 8.48668 9.99360 FLUC PROP> 0.67714 0.11077 8.03278 0.41170 239.02978 FLUC INTERN> 6.36081 7.14534 0.00000 4.70638 4.02241 FLUC EXTERN> 6.03233 6.61654 0.00000 2.45651 0.00000 FLUC PRESS> 0.00000 159.35319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.60874984E-04 1.60874984E-04 E AT STEP 0 : -403.21652 -403.21652 CORR. COEFFICIENT : 0.41924277 0.41924277 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52089 239.49158 -645.01246 290.05450 DYNA PROP> 21.75647 -400.74494 246.77842 4.77595 390.53459 DYNA INTERN> 77.08099 111.47425 0.00000 39.15525 41.72251 DYNA EXTERN> -167.20236 -476.00629 0.00000 -271.23683 0.00000 DYNA PRESS> 0.00000 -260.35639 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 -406.24910 262.72558 -668.97467 318.19380 DYNA PROP> 20.34931 -402.93275 269.18486 3.31635 -187.64273 DYNA INTERN> 66.04833 109.85413 0.00000 35.19095 30.59147 DYNA EXTERN> -164.34641 -478.13341 0.00000 -268.17973 0.00000 DYNA PRESS> 0.00000 125.09515 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 -405.24281 247.75169 -652.99450 300.05853 DYNA PROP> 21.70654 -402.98837 255.30974 2.25445 166.91683 DYNA INTERN> 85.55126 109.68587 0.00000 27.54689 32.47497 DYNA EXTERN> -162.34722 -481.11727 0.00000 -264.78900 0.00000 DYNA PRESS> 0.00000 -111.27789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24281 247.75169 -652.99450 300.05853 DYNA PROP> 21.70654 -404.37702 255.30974 0.86579 166.91683 DYNA INTERN> 85.55126 109.68587 0.00000 27.54689 32.47497 DYNA EXTERN> -162.34722 -481.11727 0.00000 -264.78900 0.00000 DYNA PRESS> 0.00000 -111.27789 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 -405.43760 243.83292 -649.27051 295.31241 DYNA PROP> 21.64956 -402.88487 251.12276 2.55273 -174.45541 DYNA INTERN> 77.73566 116.50791 0.00000 41.44304 33.20225 DYNA EXTERN> -168.92257 -483.97636 0.00000 -265.26044 0.00000 DYNA PRESS> 0.00000 116.30361 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 -404.99121 243.81907 -648.81028 295.29563 DYNA PROP> 22.06844 -402.90659 251.39887 2.08462 51.01833 DYNA INTERN> 88.20466 112.12416 0.00000 35.57018 29.69399 DYNA EXTERN> -164.07944 -484.65610 0.00000 -265.66773 0.00000 DYNA PRESS> 0.00000 -34.01222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99121 243.81907 -648.81028 295.29563 DYNA PROP> 22.06844 -401.10002 251.39887 3.89119 51.01833 DYNA INTERN> 88.20466 112.12416 0.00000 35.57018 29.69399 DYNA EXTERN> -164.07944 -484.65610 0.00000 -265.66773 0.00000 DYNA PRESS> 0.00000 -34.01222 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 -405.46950 235.55553 -641.02502 285.28744 DYNA PROP> 21.33475 -402.92727 242.72962 2.54223 479.11689 DYNA INTERN> 83.36452 108.50857 0.00000 42.93745 37.37690 DYNA EXTERN> -168.11338 -469.63935 0.00000 -275.45972 0.00000 DYNA PRESS> 0.00000 -319.41126 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 -404.96677 246.93626 -651.90303 299.07095 DYNA PROP> 22.17982 -402.96042 254.59760 2.00635 109.21282 DYNA INTERN> 88.79304 106.57693 0.00000 33.77228 34.60297 DYNA EXTERN> -171.21735 -471.13217 0.00000 -273.29873 0.00000 DYNA PRESS> 0.00000 -72.80855 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96677 246.93626 -651.90303 299.07095 DYNA PROP> 22.17982 -403.15345 254.59760 1.81332 109.21282 DYNA INTERN> 88.79304 106.57693 0.00000 33.77228 34.60297 DYNA EXTERN> -171.21735 -471.13217 0.00000 -273.29873 0.00000 DYNA PRESS> 0.00000 -72.80855 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 -405.25078 253.35447 -658.60524 306.84420 DYNA PROP> 21.16620 -402.79921 260.63317 2.45157 203.04756 DYNA INTERN> 81.56478 105.52146 0.00000 36.87736 31.92098 DYNA EXTERN> -170.01133 -472.70590 0.00000 -271.77259 0.00000 DYNA PRESS> 0.00000 -135.36504 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 -405.15883 235.35748 -640.51631 285.04758 DYNA PROP> 21.90374 -402.83856 242.67114 2.32027 307.98270 DYNA INTERN> 73.42531 112.22419 0.00000 40.84611 38.56051 DYNA EXTERN> -171.93268 -463.66480 0.00000 -269.97494 0.00000 DYNA PRESS> 0.00000 -205.32180 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.15883 235.35748 -640.51631 285.04758 DYNA PROP> 21.90374 -405.42035 242.67114 -0.26153 307.98270 DYNA INTERN> 73.42531 112.22419 0.00000 40.84611 38.56051 DYNA EXTERN> -171.93268 -463.66480 0.00000 -269.97494 0.00000 DYNA PRESS> 0.00000 -205.32180 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 -404.76956 246.43846 -651.20802 298.46805 DYNA PROP> 22.40424 -402.75490 253.99378 2.01466 577.68155 DYNA INTERN> 93.76332 95.48025 0.00000 36.26097 30.99069 DYNA EXTERN> -173.55270 -463.82058 0.00000 -270.32996 0.00000 DYNA PRESS> 0.00000 -385.12103 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 -405.62066 245.76129 -651.38195 297.64791 DYNA PROP> 21.47557 -402.73225 252.77852 2.88841 488.49474 DYNA INTERN> 85.35198 111.39339 0.00000 40.35738 38.05672 DYNA EXTERN> -175.91930 -481.39355 0.00000 -269.22856 0.00000 DYNA PRESS> 0.00000 -325.66316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.31399 244.58529 -649.89928 296.22363 AVER PROP> 21.67661 -402.88366 251.87751 2.43033 259.26871 AVER INTERN> 82.51970 109.13881 0.00000 36.41580 34.56178 AVER EXTERN> -169.17073 -473.60597 0.00000 -269.75867 0.00000 AVER PRESS> 0.00000 -172.84580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2144.00000 0.38957 7.88955 8.14667 9.55524 FLUC PROP> 0.64628 0.10305 7.65900 0.41280 262.16626 FLUC INTERN> 6.19649 6.66694 0.00000 3.76080 4.18078 FLUC EXTERN> 6.42652 6.71793 0.00000 2.97488 0.00000 FLUC PRESS> 0.00000 174.77751 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49112812E-04 2.49112812E-04 E AT STEP 0 : -403.00834 -403.00834 CORR. COEFFICIENT : 0.69784410 0.69784410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62066 245.76129 -651.38195 297.64791 DYNA PROP> 21.47557 -402.52752 252.77852 3.09314 488.49474 DYNA INTERN> 85.35198 111.39339 0.00000 40.35738 38.05672 DYNA EXTERN> -175.91930 -481.39355 0.00000 -269.22856 0.00000 DYNA PRESS> 0.00000 -325.66316 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 -404.48628 246.29083 -650.77711 298.28925 DYNA PROP> 22.96604 -402.80590 254.32161 1.68038 48.69379 DYNA INTERN> 86.51649 104.40122 0.00000 35.60715 36.18395 DYNA EXTERN> -166.81785 -481.22827 0.00000 -265.43980 0.00000 DYNA PRESS> 0.00000 -32.46253 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 -405.32832 253.13410 -658.46242 306.57731 DYNA PROP> 21.47079 -402.64496 260.15022 2.68336 514.90364 DYNA INTERN> 81.28309 110.11142 0.00000 36.27680 27.21084 DYNA EXTERN> -170.40183 -473.89944 0.00000 -269.04330 0.00000 DYNA PRESS> 0.00000 -343.26909 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32832 253.13410 -658.46242 306.57731 DYNA PROP> 21.47079 -402.33455 260.15022 2.99378 514.90364 DYNA INTERN> 81.28309 110.11142 0.00000 36.27680 27.21084 DYNA EXTERN> -170.40183 -473.89944 0.00000 -269.04330 0.00000 DYNA PRESS> 0.00000 -343.26909 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 -405.10444 237.64164 -642.74607 287.81399 DYNA PROP> 22.05593 -402.70959 244.97666 2.39485 -94.74123 DYNA INTERN> 80.72259 103.91308 0.00000 37.61819 37.71658 DYNA EXTERN> -151.50545 -488.28697 0.00000 -262.92408 0.00000 DYNA PRESS> 0.00000 63.16082 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 -405.43368 249.79599 -655.22967 302.53444 DYNA PROP> 21.30066 -402.63534 256.83839 2.79834 -121.25241 DYNA INTERN> 68.31561 109.60509 0.00000 36.22443 38.92997 DYNA EXTERN> -174.05780 -471.75060 0.00000 -262.49637 0.00000 DYNA PRESS> 0.00000 80.83494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.43368 249.79599 -655.22967 302.53444 DYNA PROP> 21.30066 -401.58949 256.83839 3.84419 -121.25241 DYNA INTERN> 68.31561 109.60509 0.00000 36.22443 38.92997 DYNA EXTERN> -174.05780 -471.75060 0.00000 -262.49637 0.00000 DYNA PRESS> 0.00000 80.83494 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 -405.79438 251.03953 -656.83391 304.04053 DYNA PROP> 21.30966 -402.83971 257.94917 2.95468 49.32004 DYNA INTERN> 80.34738 97.90269 0.00000 39.26249 37.53366 DYNA EXTERN> -163.86806 -482.25968 0.00000 -265.75240 0.00000 DYNA PRESS> 0.00000 -32.88002 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 -405.82768 255.67543 -661.50311 309.65519 DYNA PROP> 21.24113 -402.62241 262.46907 3.20527 -33.35295 DYNA INTERN> 75.36822 103.44278 0.00000 36.20878 37.22935 DYNA EXTERN> -163.49772 -484.17163 0.00000 -266.08289 0.00000 DYNA PRESS> 0.00000 22.23530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82768 255.67543 -661.50311 309.65519 DYNA PROP> 21.24113 -404.26947 262.46907 1.55821 -33.35295 DYNA INTERN> 75.36822 103.44278 0.00000 36.20878 37.22935 DYNA EXTERN> -163.49772 -484.17163 0.00000 -266.08289 0.00000 DYNA PRESS> 0.00000 22.23530 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 -404.99553 240.65837 -645.65391 291.46764 DYNA PROP> 21.60706 -402.80289 248.07622 2.19264 235.43148 DYNA INTERN> 79.47188 114.18435 0.00000 34.85459 32.79295 DYNA EXTERN> -166.05115 -470.20052 0.00000 -270.70601 0.00000 DYNA PRESS> 0.00000 -156.95432 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 -405.78762 246.92566 -652.71328 299.05811 DYNA PROP> 21.51530 -402.80002 253.82593 2.98761 463.31657 DYNA INTERN> 87.27447 94.23636 0.00000 41.94736 42.25618 DYNA EXTERN> -169.72347 -478.91576 0.00000 -269.78842 0.00000 DYNA PRESS> 0.00000 -308.87771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.78762 246.92566 -652.71328 299.05811 DYNA PROP> 21.51530 -402.07001 253.82593 3.71761 463.31657 DYNA INTERN> 87.27447 94.23636 0.00000 41.94736 42.25618 DYNA EXTERN> -169.72347 -478.91576 0.00000 -269.78842 0.00000 DYNA PRESS> 0.00000 -308.87771 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 -405.88828 245.21688 -651.10516 296.98856 DYNA PROP> 21.25288 -402.86799 251.95294 3.02029 347.83983 DYNA INTERN> 76.92809 112.48885 0.00000 35.34945 35.69210 DYNA EXTERN> -174.10207 -468.86130 0.00000 -268.60027 0.00000 DYNA PRESS> 0.00000 -231.89322 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 -405.55665 244.49521 -650.05185 296.11452 DYNA PROP> 21.68248 -402.83854 251.64407 2.71811 433.84119 DYNA INTERN> 81.54403 109.39601 0.00000 34.06013 43.81794 DYNA EXTERN> -177.21781 -471.30522 0.00000 -270.34693 0.00000 DYNA PRESS> 0.00000 -289.22746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.21189 242.41254 -647.62443 293.59216 AVER PROP> 21.84923 -402.76776 249.74580 2.44413 236.17667 AVER INTERN> 82.88485 107.48610 0.00000 37.49413 36.52677 AVER EXTERN> -167.47429 -477.66530 0.00000 -266.87669 0.00000 AVER PRESS> 0.00000 -157.45111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2146.00000 0.46044 8.89497 9.18337 10.77293 FLUC PROP> 0.73174 0.09248 8.62865 0.49693 260.02413 FLUC INTERN> 6.51552 6.85468 0.00000 3.49229 4.27205 FLUC EXTERN> 6.15939 6.22170 0.00000 2.31669 0.00000 FLUC PRESS> 0.00000 173.34942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.62554318E-04 -1.62554318E-04 E AT STEP 0 : -402.68640 -402.68640 CORR. COEFFICIENT : -0.50743243 -0.50743243 VELOCITIES HAVE BEEN SCALED - 1.03855 OLD TEMPERATURE - 296.1145 NEW TEMPERATURE - 319.3839 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5696692 VELOCITY : -1.99095888E-14 1.44824099E-15 5.84744195E-03 ANGULAR MOMENTUM : 119.96745 -299.89122 1.03313113E-10 KINETIC ENERGY : 6.01304768E-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> 1073000 2146.00000 -386.49091 263.56094 -650.05185 319.20553 DYNA PROP> 21.68248 -384.10812 270.71353 2.38279 435.86210 DYNA INTERN> 81.54403 109.39601 0.00000 34.06013 43.81794 DYNA EXTERN> -177.21781 -471.30522 0.00000 -270.34693 0.00000 DYNA PRESS> 0.00000 -290.57473 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 -386.37505 243.74108 -630.11612 295.20118 DYNA PROP> 21.37470 -383.40154 250.99438 2.97351 138.35565 DYNA INTERN> 81.47634 104.21681 0.00000 44.92890 42.29067 DYNA EXTERN> -166.60998 -466.68266 0.00000 -269.73620 0.00000 DYNA PRESS> 0.00000 -92.23710 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 -386.24860 252.96303 -639.21163 306.37013 DYNA PROP> 21.60294 -383.40256 260.45002 2.84604 169.73042 DYNA INTERN> 77.99324 118.73314 0.00000 34.32907 35.07021 DYNA EXTERN> -165.67161 -470.05039 0.00000 -269.61529 0.00000 DYNA PRESS> 0.00000 -113.15361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -386.24860 252.96303 -639.21163 306.37013 DYNA PROP> 21.60294 -383.36044 260.45002 2.88815 169.73042 DYNA INTERN> 77.99324 118.73314 0.00000 34.32907 35.07021 DYNA EXTERN> -165.67161 -470.05039 0.00000 -269.61529 0.00000 DYNA PRESS> 0.00000 -113.15361 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 -386.44969 260.03527 -646.48496 314.93550 DYNA PROP> 21.29176 -383.40270 266.90599 3.04699 219.94692 DYNA INTERN> 84.17953 98.05834 0.00000 45.46450 34.44616 DYNA EXTERN> -164.76331 -478.56894 0.00000 -265.30124 0.00000 DYNA PRESS> 0.00000 -146.63128 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 -385.76254 255.28476 -641.04730 309.18203 DYNA PROP> 22.30900 -383.44324 262.75024 2.31930 496.30531 DYNA INTERN> 81.86306 105.65641 0.00000 40.06089 35.52014 DYNA EXTERN> -172.57613 -460.99945 0.00000 -270.57221 0.00000 DYNA PRESS> 0.00000 -330.87021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99217 OLD TEMPERATURE - 309.1820 NEW TEMPERATURE - 304.3578 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5292876 VELOCITY : -1.98031488E-15 -2.03978493E-16 3.91558537E-03 ANGULAR MOMENTUM : 228.72291 -44.982590 9.39162116E-11 KINETIC ENERGY : 2.69622544E-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> 1073400 2146.80000 -389.82435 251.22295 -641.04730 304.26267 DYNA PROP> 22.30900 -387.33766 258.68693 2.48669 495.71925 DYNA INTERN> 81.86306 105.65641 0.00000 40.06089 35.52014 DYNA EXTERN> -172.57613 -460.99945 0.00000 -270.57221 0.00000 DYNA PRESS> 0.00000 -330.47950 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 -390.29943 245.71657 -636.01600 297.59375 DYNA PROP> 21.31615 -387.52654 252.57862 2.77289 121.57099 DYNA INTERN> 76.75033 112.10285 0.00000 40.04526 42.56576 DYNA EXTERN> -164.02548 -476.87786 0.00000 -266.57686 0.00000 DYNA PRESS> 0.00000 -81.04733 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 -389.93319 249.63094 -639.56412 302.33454 DYNA PROP> 21.95569 -387.37106 256.88200 2.56213 -125.66649 DYNA INTERN> 85.27279 97.42308 0.00000 41.18632 40.19798 DYNA EXTERN> -174.12977 -464.78743 0.00000 -264.72709 0.00000 DYNA PRESS> 0.00000 83.77766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.93319 249.63094 -639.56412 302.33454 DYNA PROP> 21.95569 -387.55141 256.88200 2.38177 -125.66649 DYNA INTERN> 85.27279 97.42308 0.00000 41.18632 40.19798 DYNA EXTERN> -174.12977 -464.78743 0.00000 -264.72709 0.00000 DYNA PRESS> 0.00000 83.77766 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 -390.35121 250.55624 -640.90745 303.45520 DYNA PROP> 20.88620 -387.46880 257.50201 2.88241 682.42296 DYNA INTERN> 73.82106 108.04070 0.00000 49.51647 37.00058 DYNA EXTERN> -170.37907 -473.29465 0.00000 -265.61255 0.00000 DYNA PRESS> 0.00000 -454.94864 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 -389.64089 235.76168 -625.40257 285.53712 DYNA PROP> 22.43133 -387.58510 243.49193 2.05579 -181.59536 DYNA INTERN> 92.63956 109.02985 0.00000 39.97766 33.13499 DYNA EXTERN> -169.12520 -464.15996 0.00000 -266.89948 0.00000 DYNA PRESS> 0.00000 121.06357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.64089 235.76168 -625.40257 285.53712 DYNA PROP> 22.43133 -387.84109 243.49193 1.79979 -181.59536 DYNA INTERN> 92.63956 109.02985 0.00000 39.97766 33.13499 DYNA EXTERN> -169.12520 -464.15996 0.00000 -266.89948 0.00000 DYNA PRESS> 0.00000 121.06357 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 -390.04136 259.51380 -649.55516 314.30393 DYNA PROP> 21.69082 -387.38664 266.76641 2.65472 94.78849 DYNA INTERN> 77.16461 102.28524 0.00000 47.24170 36.36300 DYNA EXTERN> -171.93506 -473.26013 0.00000 -267.41452 0.00000 DYNA PRESS> 0.00000 -63.19233 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 -390.60071 264.07192 -654.67263 319.82439 DYNA PROP> 19.87769 -387.29155 270.47963 3.30917 105.88563 DYNA INTERN> 71.97838 100.60721 0.00000 36.89523 34.34574 DYNA EXTERN> -170.20732 -460.85381 0.00000 -267.43806 0.00000 DYNA PRESS> 0.00000 -70.59042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -388.34644 248.46823 -636.81467 300.92636 AVER PROP> 21.90288 -385.86915 255.90201 2.47729 253.27293 AVER INTERN> 84.16347 108.79911 0.00000 40.22118 37.37282 AVER EXTERN> -168.90997 -470.42120 0.00000 -268.04009 0.00000 AVER PRESS> 0.00000 -168.84862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2148.00000 1.98320 8.80971 9.21793 10.66967 FLUC PROP> 0.65179 1.98310 8.57638 0.42262 304.48257 FLUC INTERN> 6.55480 6.92002 0.00000 3.59483 4.27400 FLUC EXTERN> 6.11339 6.48149 0.00000 1.99320 0.00000 FLUC PRESS> 0.00000 202.98838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.78797440E-03 -5.78797440E-03 E AT STEP 0 : -382.97227 -382.97227 CORR. COEFFICIENT : -0.84253955 -0.84253955 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.60071 264.07192 -654.67263 319.82439 DYNA PROP> 19.87769 -391.10219 270.47963 -0.50148 105.88563 DYNA INTERN> 71.97838 100.60721 0.00000 36.89523 34.34574 DYNA EXTERN> -170.20732 -460.85381 0.00000 -267.43806 0.00000 DYNA PRESS> 0.00000 -70.59042 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 -389.85136 236.25330 -626.10466 286.13254 DYNA PROP> 21.56751 -387.49906 243.67571 2.35230 56.30779 DYNA INTERN> 79.86257 115.57575 0.00000 35.85492 44.79045 DYNA EXTERN> -155.64433 -475.98774 0.00000 -270.55629 0.00000 DYNA PRESS> 0.00000 -37.53853 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 -389.94020 233.58376 -623.52396 282.89938 DYNA PROP> 21.50840 -387.71613 240.95640 2.22406 155.52481 DYNA INTERN> 77.19948 123.22913 0.00000 49.27888 32.58151 DYNA EXTERN> -170.32230 -463.76125 0.00000 -271.72940 0.00000 DYNA PRESS> 0.00000 -103.68321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.94020 233.58376 -623.52396 282.89938 DYNA PROP> 21.50840 -386.43078 240.95640 3.50941 155.52481 DYNA INTERN> 77.19948 123.22913 0.00000 49.27888 32.58151 DYNA EXTERN> -170.32230 -463.76125 0.00000 -271.72940 0.00000 DYNA PRESS> 0.00000 -103.68321 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 -390.14485 241.42685 -631.57169 292.39835 DYNA PROP> 21.32784 -387.56557 248.50657 2.57928 95.29672 DYNA INTERN> 84.28993 102.61338 0.00000 42.40469 41.92632 DYNA EXTERN> -163.54757 -466.28133 0.00000 -272.97712 0.00000 DYNA PRESS> 0.00000 -63.53115 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 -389.55210 240.18998 -629.74208 290.90035 DYNA PROP> 22.19706 -387.87247 248.06114 1.67964 902.30918 DYNA INTERN> 85.35536 116.61076 0.00000 39.62744 33.79011 DYNA EXTERN> -161.64610 -471.55911 0.00000 -271.92053 0.00000 DYNA PRESS> 0.00000 -601.53946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.55210 240.18998 -629.74208 290.90035 DYNA PROP> 22.19706 -388.96434 248.06114 0.58777 902.30918 DYNA INTERN> 85.35536 116.61076 0.00000 39.62744 33.79011 DYNA EXTERN> -161.64610 -471.55911 0.00000 -271.92053 0.00000 DYNA PRESS> 0.00000 -601.53946 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 -390.15064 256.70142 -646.85206 310.89779 DYNA PROP> 21.23007 -387.51433 263.74313 2.63631 385.59184 DYNA INTERN> 80.18009 95.31814 0.00000 40.01085 40.19237 DYNA EXTERN> -162.16379 -474.66731 0.00000 -265.72240 0.00000 DYNA PRESS> 0.00000 -257.06122 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 -389.76653 249.85984 -639.62638 302.61178 DYNA PROP> 21.60746 -387.47596 256.99354 2.29057 -4.99042 DYNA INTERN> 80.91893 118.26032 0.00000 37.59993 42.75455 DYNA EXTERN> -180.19452 -471.70351 0.00000 -267.26207 0.00000 DYNA PRESS> 0.00000 3.32695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.76653 249.85984 -639.62638 302.61178 DYNA PROP> 21.60746 -387.96760 256.99354 1.79893 -4.99042 DYNA INTERN> 80.91893 118.26032 0.00000 37.59993 42.75455 DYNA EXTERN> -180.19452 -471.70351 0.00000 -267.26207 0.00000 DYNA PRESS> 0.00000 3.32695 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 -390.12443 242.37213 -632.49656 293.54321 DYNA PROP> 20.92006 -387.38334 249.00437 2.74109 -216.67352 DYNA INTERN> 72.42142 101.03643 0.00000 40.51928 46.76415 DYNA EXTERN> -159.34801 -472.78236 0.00000 -261.10747 0.00000 DYNA PRESS> 0.00000 144.44901 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 -388.90966 235.10690 -624.01656 284.74410 DYNA PROP> 22.52557 -387.58991 242.99965 1.31975 275.99773 DYNA INTERN> 81.36564 119.76443 0.00000 40.20530 38.57805 DYNA EXTERN> -162.97308 -477.38428 0.00000 -263.57261 0.00000 DYNA PRESS> 0.00000 -183.99848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98529 OLD TEMPERATURE - 284.7441 NEW TEMPERATURE - 276.4264 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.2726748 VELOCITY : -2.92678519E-16 -1.62125970E-14 5.94149371E-03 ANGULAR MOMENTUM : 602.14169 -95.334896 2.09736470E-10 KINETIC ENERGY : 6.20803408E-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> 1074800 2149.60000 -396.20399 227.81257 -624.01656 275.90975 DYNA PROP> 22.52557 -393.57314 235.70397 2.63085 275.25677 DYNA INTERN> 81.36564 119.76443 0.00000 40.20530 38.57805 DYNA EXTERN> -162.97308 -477.38428 0.00000 -263.57261 0.00000 DYNA PRESS> 0.00000 -183.50452 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 -397.43739 271.50917 -668.94656 328.83184 DYNA PROP> 20.36833 -394.80007 278.09837 2.63732 302.06878 DYNA INTERN> 71.54827 110.45133 0.00000 33.50956 27.30760 DYNA EXTERN> -170.90179 -476.26834 0.00000 -264.59319 0.00000 DYNA PRESS> 0.00000 -201.37919 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 -396.67130 248.52449 -645.19580 300.99450 DYNA PROP> 21.74207 -394.81926 255.85961 1.85204 615.19935 DYNA INTERN> 90.42051 112.49203 0.00000 36.79691 38.27673 DYNA EXTERN> -186.72635 -471.44374 0.00000 -265.01187 0.00000 DYNA PRESS> 0.00000 -410.13290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.37634 248.71790 -640.09424 301.22874 AVER PROP> 21.36710 -389.00927 255.81752 2.36708 257.06980 AVER INTERN> 81.43764 106.63198 0.00000 40.41287 38.78445 AVER EXTERN> -166.57050 -473.24376 0.00000 -267.54691 0.00000 AVER PRESS> 0.00000 -171.37987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2150.00000 2.89287 9.14710 10.40811 11.07829 FLUC PROP> 0.71623 2.90653 8.87360 0.44063 279.63194 FLUC INTERN> 6.42668 7.19043 0.00000 4.52735 4.50401 FLUC EXTERN> 6.64288 7.90476 0.00000 3.80214 0.00000 FLUC PRESS> 0.00000 186.42130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.93928947E-03 -6.93928947E-03 E AT STEP 0 : -385.53615 -385.53615 CORR. COEFFICIENT : -0.68920556 -0.68920556 VELOCITIES HAVE BEEN SCALED - 0.97861 OLD TEMPERATURE - 300.9945 NEW TEMPERATURE - 288.2563 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.2643355 VELOCITY : -5.36284774E-15 1.13082747E-14 1.66655782E-03 ANGULAR MOMENTUM : 50.063225 24.056275 -7.83271618E-11 KINETIC ENERGY : 4.88431408E-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> 1075000 2150.00000 -407.19676 237.99904 -645.19580 288.24684 DYNA PROP> 21.74207 -404.75548 245.32983 2.44128 613.62623 DYNA INTERN> 90.42051 112.49203 0.00000 36.79691 38.27673 DYNA EXTERN> -186.72635 -471.44374 0.00000 -265.01187 0.00000 DYNA PRESS> 0.00000 -409.08415 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 -408.64357 252.13990 -660.78346 305.37321 DYNA PROP> 18.60511 -405.44263 257.86660 3.20093 377.17258 DYNA INTERN> 62.44005 111.77021 0.00000 45.44142 35.83192 DYNA EXTERN> -177.24679 -468.97791 0.00000 -270.04237 0.00000 DYNA PRESS> 0.00000 -251.44838 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 -408.22031 243.49766 -651.71797 294.90637 DYNA PROP> 21.16002 -405.63839 250.12583 2.58192 512.94888 DYNA INTERN> 80.63951 91.47112 0.00000 37.10854 31.29384 DYNA EXTERN> -157.52258 -465.48267 0.00000 -269.22573 0.00000 DYNA PRESS> 0.00000 -341.96592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.22031 243.49766 -651.71797 294.90637 DYNA PROP> 21.16002 -405.61568 250.12583 2.60463 512.94888 DYNA INTERN> 80.63951 91.47112 0.00000 37.10854 31.29384 DYNA EXTERN> -157.52258 -465.48267 0.00000 -269.22573 0.00000 DYNA PRESS> 0.00000 -341.96592 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 -408.13859 247.90842 -656.04701 300.24836 DYNA PROP> 20.52388 -405.55477 254.55141 2.58382 761.47729 DYNA INTERN> 79.20332 102.98641 0.00000 38.97190 34.80596 DYNA EXTERN> -169.47731 -474.70767 0.00000 -267.82963 0.00000 DYNA PRESS> 0.00000 -507.65153 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 -407.99035 244.76949 -652.75984 296.44672 DYNA PROP> 20.81280 -405.57282 251.23086 2.41753 -102.90941 DYNA INTERN> 77.24751 106.43712 0.00000 34.70318 37.11896 DYNA EXTERN> -159.85709 -485.06667 0.00000 -263.34287 0.00000 DYNA PRESS> 0.00000 68.60627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.99035 244.76949 -652.75984 296.44672 DYNA PROP> 20.81280 -406.32642 251.23086 1.66392 -102.90941 DYNA INTERN> 77.24751 106.43712 0.00000 34.70318 37.11896 DYNA EXTERN> -159.85709 -485.06667 0.00000 -263.34287 0.00000 DYNA PRESS> 0.00000 68.60627 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 -408.00720 255.68848 -663.69568 309.67099 DYNA PROP> 20.71584 -405.73715 262.28972 2.27005 221.17635 DYNA INTERN> 76.72714 97.64087 0.00000 42.38896 35.67328 DYNA EXTERN> -172.98462 -474.00025 0.00000 -269.14107 0.00000 DYNA PRESS> 0.00000 -147.45090 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 -408.04217 232.61899 -640.66116 281.73093 DYNA PROP> 20.84075 -405.80512 239.38184 2.23705 241.31936 DYNA INTERN> 79.33872 109.11077 0.00000 39.29111 36.95608 DYNA EXTERN> -173.28427 -461.43998 0.00000 -270.63359 0.00000 DYNA PRESS> 0.00000 -160.87957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03521 OLD TEMPERATURE - 281.7309 NEW TEMPERATURE - 301.9205 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3005444 VELOCITY : 7.86835515E-15 4.31700815E-15 -2.01193831E-03 ANGULAR MOMENTUM : 132.83953 40.782336 1.30308013E-10 KINETIC ENERGY : 7.11855963E-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> 1075600 2151.20000 -391.39724 249.26392 -640.66116 301.89004 DYNA PROP> 20.84075 -389.14217 256.03132 2.25506 243.45646 DYNA INTERN> 79.33872 109.11077 0.00000 39.29111 36.95608 DYNA EXTERN> -173.28427 -461.43998 0.00000 -270.63359 0.00000 DYNA PRESS> 0.00000 -162.30431 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 -391.14487 252.77897 -643.92385 306.14721 DYNA PROP> 20.58492 -388.74926 259.62439 2.39562 55.50923 DYNA INTERN> 76.80842 107.87725 0.00000 35.05641 36.05627 DYNA EXTERN> -160.71128 -468.14850 0.00000 -270.86241 0.00000 DYNA PRESS> 0.00000 -37.00615 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 -391.51439 246.12800 -637.64238 298.09204 DYNA PROP> 20.82268 -388.77684 252.72396 2.73754 931.94035 DYNA INTERN> 79.20261 103.73185 0.00000 44.25032 36.49131 DYNA EXTERN> -159.53191 -466.93330 0.00000 -274.85327 0.00000 DYNA PRESS> 0.00000 -621.29356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.51439 246.12800 -637.64238 298.09204 DYNA PROP> 20.82268 -390.28524 252.72396 1.22915 931.94035 DYNA INTERN> 79.20261 103.73185 0.00000 44.25032 36.49131 DYNA EXTERN> -159.53191 -466.93330 0.00000 -274.85327 0.00000 DYNA PRESS> 0.00000 -621.29356 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 -391.12528 265.01116 -656.13644 320.96193 DYNA PROP> 21.62085 -388.86544 272.17610 2.25984 679.30409 DYNA INTERN> 88.17082 96.97079 0.00000 31.74845 31.30893 DYNA EXTERN> -162.66421 -468.70787 0.00000 -272.96336 0.00000 DYNA PRESS> 0.00000 -452.86939 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 -391.25172 247.60838 -638.86011 299.88498 DYNA PROP> 20.83793 -388.63641 254.53196 2.61531 444.12644 DYNA INTERN> 77.79285 112.95279 0.00000 34.88993 39.41247 DYNA EXTERN> -174.93650 -457.56530 0.00000 -271.40634 0.00000 DYNA PRESS> 0.00000 -296.08429 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.15955 243.06223 -644.22178 294.37901 AVER PROP> 21.03664 -398.87522 249.91414 2.28433 256.82005 AVER INTERN> 79.54127 106.25924 0.00000 37.92612 37.26088 AVER EXTERN> -164.32451 -471.42514 0.00000 -269.45964 0.00000 AVER PRESS> 0.00000 -171.21337 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2152.00000 8.22289 8.85209 9.56410 10.72100 FLUC PROP> 0.63502 8.26048 8.73844 0.36490 255.99375 FLUC INTERN> 5.99043 6.32836 0.00000 4.13842 4.01830 FLUC EXTERN> 7.44311 8.24637 0.00000 3.09923 0.00000 FLUC PRESS> 0.00000 170.66250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.42053937E-02 2.42053937E-02 E AT STEP 0 : -410.99002 -410.99002 CORR. COEFFICIENT : 0.84589452 0.84589452 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.25172 247.60838 -638.86011 299.88498 DYNA PROP> 20.83793 -387.91185 254.53196 3.33987 444.12644 DYNA INTERN> 77.79285 112.95279 0.00000 34.88993 39.41247 DYNA EXTERN> -174.93650 -457.56530 0.00000 -271.40634 0.00000 DYNA PRESS> 0.00000 -296.08429 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 -390.37760 234.16652 -624.54412 283.60518 DYNA PROP> 22.42617 -388.81099 242.04488 1.56661 564.64688 DYNA INTERN> 94.17206 104.87127 0.00000 43.22754 31.23459 DYNA EXTERN> -163.84484 -465.27660 0.00000 -268.92813 0.00000 DYNA PRESS> 0.00000 -376.43126 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 -391.91386 251.32560 -643.23945 304.38699 DYNA PROP> 20.75320 -388.81501 257.90938 3.09885 587.28794 DYNA INTERN> 84.18010 112.10126 0.00000 40.42976 32.45264 DYNA EXTERN> -170.47242 -467.54074 0.00000 -274.39005 0.00000 DYNA PRESS> 0.00000 -391.52529 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.91386 251.32560 -643.23945 304.38699 DYNA PROP> 20.75320 -389.02196 257.90938 2.89189 587.28794 DYNA INTERN> 84.18010 112.10126 0.00000 40.42976 32.45264 DYNA EXTERN> -170.47242 -467.54074 0.00000 -274.39005 0.00000 DYNA PRESS> 0.00000 -391.52529 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 -390.82648 253.14252 -643.96899 306.58751 DYNA PROP> 22.13918 -389.01762 260.82490 1.80886 -183.38771 DYNA INTERN> 84.98762 106.65703 0.00000 41.64478 29.47655 DYNA EXTERN> -161.03417 -473.03941 0.00000 -272.66140 0.00000 DYNA PRESS> 0.00000 122.25847 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 -391.25649 247.66725 -638.92374 299.95626 DYNA PROP> 21.27694 -388.93497 254.81179 2.32152 337.79341 DYNA INTERN> 85.05305 106.56971 0.00000 43.11397 32.79849 DYNA EXTERN> -160.11903 -473.84482 0.00000 -272.49510 0.00000 DYNA PRESS> 0.00000 -225.19561 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.25649 247.66725 -638.92374 299.95626 DYNA PROP> 21.27694 -388.71055 254.81179 2.54594 337.79341 DYNA INTERN> 85.05305 106.56971 0.00000 43.11397 32.79849 DYNA EXTERN> -160.11903 -473.84482 0.00000 -272.49510 0.00000 DYNA PRESS> 0.00000 -225.19561 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 -391.35393 235.19773 -626.55166 284.85410 DYNA PROP> 20.85214 -388.84581 242.22363 2.50812 506.41862 DYNA INTERN> 79.45718 121.77272 0.00000 39.32353 37.38667 DYNA EXTERN> -158.56107 -473.12519 0.00000 -272.80550 0.00000 DYNA PRESS> 0.00000 -337.61241 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 -390.58504 237.92978 -628.51482 288.16296 DYNA PROP> 22.24057 -388.85538 245.44488 1.72966 205.16266 DYNA INTERN> 88.90868 112.06455 0.00000 31.69165 35.31986 DYNA EXTERN> -160.63496 -465.32327 0.00000 -270.54132 0.00000 DYNA PRESS> 0.00000 -136.77511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.58504 237.92978 -628.51482 288.16296 DYNA PROP> 22.24057 -388.00333 245.44488 2.58171 205.16266 DYNA INTERN> 88.90868 112.06455 0.00000 31.69165 35.31986 DYNA EXTERN> -160.63496 -465.32327 0.00000 -270.54132 0.00000 DYNA PRESS> 0.00000 -136.77511 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 -390.69124 239.09273 -629.78397 289.57145 DYNA PROP> 22.03947 -388.70739 246.45855 1.98384 723.94917 DYNA INTERN> 91.51259 111.91578 0.00000 32.95659 37.45495 DYNA EXTERN> -165.43816 -467.72535 0.00000 -270.46038 0.00000 DYNA PRESS> 0.00000 -482.63278 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 -391.14041 253.64446 -644.78487 307.19543 DYNA PROP> 21.38300 -388.74756 260.55263 2.39284 74.64863 DYNA INTERN> 82.33169 111.51718 0.00000 35.16879 35.86308 DYNA EXTERN> -171.13005 -468.02700 0.00000 -270.50857 0.00000 DYNA PRESS> 0.00000 -49.76576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.14041 253.64446 -644.78487 307.19543 DYNA PROP> 21.38300 -388.30122 260.55263 2.83919 74.64863 DYNA INTERN> 82.33169 111.51718 0.00000 35.16879 35.86308 DYNA EXTERN> -171.13005 -468.02700 0.00000 -270.50857 0.00000 DYNA PRESS> 0.00000 -49.76576 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 -390.76090 254.82939 -645.59029 308.63053 DYNA PROP> 21.51395 -388.59963 261.90114 2.16127 385.89005 DYNA INTERN> 84.78859 112.46552 0.00000 34.11274 34.63047 DYNA EXTERN> -172.12333 -471.77309 0.00000 -267.69119 0.00000 DYNA PRESS> 0.00000 -257.26004 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 -390.44119 244.37286 -634.81405 295.96635 DYNA PROP> 22.01600 -388.90390 251.91228 1.53729 357.06995 DYNA INTERN> 81.29711 115.93314 0.00000 38.31577 35.83432 DYNA EXTERN> -165.27734 -464.93058 0.00000 -275.98646 0.00000 DYNA PRESS> 0.00000 -238.04663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.11852 247.92553 -639.04405 300.26908 AVER PROP> 21.37312 -388.76538 254.98824 2.35313 253.97792 AVER INTERN> 81.09749 110.16255 0.00000 36.82668 35.58094 AVER EXTERN> -161.75964 -470.12793 0.00000 -270.82413 0.00000 AVER PRESS> 0.00000 -169.31861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2154.00000 0.40243 8.21924 8.44704 9.95453 FLUC PROP> 0.65479 0.11136 7.95711 0.41881 258.60744 FLUC INTERN> 6.09442 6.62361 0.00000 4.62252 4.06223 FLUC EXTERN> 6.68344 7.63788 0.00000 2.46672 0.00000 FLUC PRESS> 0.00000 172.40496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41067957E-04 1.41067957E-04 E AT STEP 0 : -388.83599 -388.83599 CORR. COEFFICIENT : 0.36569448 0.36569448 VELOCITIES HAVE BEEN SCALED - 0.98603 OLD TEMPERATURE - 295.9663 NEW TEMPERATURE - 287.7560 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3892913 VELOCITY : -4.71161278E-15 1.39412450E-14 -1.98347141E-03 ANGULAR MOMENTUM : 258.95378 31.380953 5.57050817E-11 KINETIC ENERGY : 6.91854389E-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> 1077000 2154.00000 -397.29120 237.52285 -634.81405 287.67012 DYNA PROP> 22.01600 -394.77504 245.06010 2.51617 356.25267 DYNA INTERN> 81.29711 115.93314 0.00000 38.31577 35.83432 DYNA EXTERN> -165.27734 -464.93058 0.00000 -275.98646 0.00000 DYNA PRESS> 0.00000 -237.50178 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 -397.64025 244.89504 -642.53528 296.59877 DYNA PROP> 21.01325 -395.63975 251.79199 2.00050 -208.47712 DYNA INTERN> 74.87226 113.24356 0.00000 38.53246 37.72306 DYNA EXTERN> -167.93153 -467.57396 0.00000 -271.40114 0.00000 DYNA PRESS> 0.00000 138.98475 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 -397.86120 247.72956 -645.59076 300.03173 DYNA PROP> 20.85613 -395.85511 254.72612 2.00609 666.05697 DYNA INTERN> 77.21500 115.83688 0.00000 37.03610 36.38890 DYNA EXTERN> -163.04299 -473.24302 0.00000 -275.78163 0.00000 DYNA PRESS> 0.00000 -444.03798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.86120 247.72956 -645.59076 300.03173 DYNA PROP> 20.85613 -395.38130 254.72612 2.47990 666.05697 DYNA INTERN> 77.21500 115.83688 0.00000 37.03610 36.38890 DYNA EXTERN> -163.04299 -473.24302 0.00000 -275.78163 0.00000 DYNA PRESS> 0.00000 -444.03798 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 -397.61799 239.06130 -636.67929 289.53337 DYNA PROP> 20.98636 -395.71804 246.22579 1.89995 330.25686 DYNA INTERN> 81.15433 124.62894 0.00000 34.63908 30.31064 DYNA EXTERN> -165.90446 -469.32614 0.00000 -272.18168 0.00000 DYNA PRESS> 0.00000 -220.17124 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 -397.81091 254.40071 -652.21162 308.11134 DYNA PROP> 21.27560 -395.53637 261.25720 2.27454 -81.22806 DYNA INTERN> 80.78029 109.93327 0.00000 33.74826 39.07895 DYNA EXTERN> -171.12059 -477.10207 0.00000 -267.52974 0.00000 DYNA PRESS> 0.00000 54.15204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.81091 254.40071 -652.21162 308.11134 DYNA PROP> 21.27560 -395.79617 261.25720 2.01474 -81.22806 DYNA INTERN> 80.78029 109.93327 0.00000 33.74826 39.07895 DYNA EXTERN> -171.12059 -477.10207 0.00000 -267.52974 0.00000 DYNA PRESS> 0.00000 54.15204 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 -397.78078 229.03277 -626.81356 277.38756 DYNA PROP> 20.77363 -395.68508 236.03716 2.09570 -70.17335 DYNA INTERN> 74.78284 133.43420 0.00000 43.10818 36.00295 DYNA EXTERN> -160.61350 -487.97165 0.00000 -265.55658 0.00000 DYNA PRESS> 0.00000 46.78223 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 -398.05254 232.42646 -630.47900 281.49775 DYNA PROP> 21.34532 -395.75274 239.35966 2.29980 194.17912 DYNA INTERN> 86.44157 106.35722 0.00000 44.09314 33.40293 DYNA EXTERN> -162.46394 -468.53047 0.00000 -269.77946 0.00000 DYNA PRESS> 0.00000 -129.45274 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.05254 232.42646 -630.47900 281.49775 DYNA PROP> 21.34532 -395.43100 239.35966 2.62154 194.17912 DYNA INTERN> 86.44157 106.35722 0.00000 44.09314 33.40293 DYNA EXTERN> -162.46394 -468.53047 0.00000 -269.77946 0.00000 DYNA PRESS> 0.00000 -129.45274 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 -398.10211 252.22015 -650.32226 305.47041 DYNA PROP> 21.01417 -395.54021 258.99826 2.56190 697.08623 DYNA INTERN> 83.00834 103.76785 0.00000 33.44813 35.02339 DYNA EXTERN> -162.41343 -472.63544 0.00000 -270.52111 0.00000 DYNA PRESS> 0.00000 -464.72415 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 -398.10896 263.18956 -661.29851 318.75574 DYNA PROP> 19.88945 -395.62142 269.60710 2.48753 619.40239 DYNA INTERN> 76.20751 106.54630 0.00000 33.40604 32.81904 DYNA EXTERN> -165.96309 -475.88328 0.00000 -268.43105 0.00000 DYNA PRESS> 0.00000 -412.93493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.10896 263.18956 -661.29851 318.75574 DYNA PROP> 19.88945 -398.34195 269.60710 -0.23300 619.40239 DYNA INTERN> 76.20751 106.54630 0.00000 33.40604 32.81904 DYNA EXTERN> -165.96309 -475.88328 0.00000 -268.43105 0.00000 DYNA PRESS> 0.00000 -412.93493 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 -397.64631 229.70206 -627.34837 278.19816 DYNA PROP> 21.70353 -395.81413 236.85996 1.83218 -250.18251 DYNA INTERN> 81.86244 116.22998 0.00000 31.41030 40.92188 DYNA EXTERN> -156.09538 -474.12604 0.00000 -267.55155 0.00000 DYNA PRESS> 0.00000 166.78834 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 -398.45217 260.21918 -658.67135 315.15824 DYNA PROP> 20.33551 -395.80484 266.62739 2.64733 203.38939 DYNA INTERN> 79.33445 104.40337 0.00000 31.66605 34.07308 DYNA EXTERN> -167.75318 -470.28518 0.00000 -270.10994 0.00000 DYNA PRESS> 0.00000 -135.59293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.95457 246.68858 -644.64316 298.77098 AVER PROP> 20.95160 -395.68784 253.48494 2.26673 246.33990 AVER INTERN> 80.54980 110.05155 0.00000 37.56726 35.06057 AVER EXTERN> -164.36349 -473.61580 0.00000 -269.89305 0.00000 AVER PRESS> 0.00000 -164.22660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2156.00000 0.33132 8.78533 8.95663 10.64014 FLUC PROP> 0.53913 0.10514 8.62208 0.34341 248.76163 FLUC INTERN> 5.78744 6.67117 0.00000 3.87925 4.02487 FLUC EXTERN> 6.75648 7.98649 0.00000 3.14152 0.00000 FLUC PRESS> 0.00000 165.84108 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.05977245E-05 1.05977245E-05 E AT STEP 0 : -395.69315 -395.69315 CORR. COEFFICIENT : 2.90973683E-02 2.90973683E-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> 1078000 2156.00000 -398.45217 260.21918 -658.67135 315.15824 DYNA PROP> 20.33551 -395.61889 266.62739 2.83328 203.38939 DYNA INTERN> 79.33445 104.40337 0.00000 31.66605 34.07308 DYNA EXTERN> -167.75318 -470.28518 0.00000 -270.10994 0.00000 DYNA PRESS> 0.00000 -135.59293 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 -397.90219 239.06958 -636.97177 289.54341 DYNA PROP> 21.43820 -395.88758 246.11039 2.01461 457.22123 DYNA INTERN> 83.57659 105.91779 0.00000 42.22043 34.78138 DYNA EXTERN> -161.91778 -469.09735 0.00000 -272.45283 0.00000 DYNA PRESS> 0.00000 -304.81415 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 -398.19283 253.48746 -651.68030 307.00528 DYNA PROP> 20.91714 -395.40959 260.03900 2.78325 373.07287 DYNA INTERN> 75.94853 107.00464 0.00000 38.44327 39.10329 DYNA EXTERN> -173.21017 -472.96495 0.00000 -266.00491 0.00000 DYNA PRESS> 0.00000 -248.71525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.19283 253.48746 -651.68030 307.00528 DYNA PROP> 20.91714 -395.32300 260.03900 2.86983 373.07287 DYNA INTERN> 75.94853 107.00464 0.00000 38.44327 39.10329 DYNA EXTERN> -173.21017 -472.96495 0.00000 -266.00491 0.00000 DYNA PRESS> 0.00000 -248.71525 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 -398.30176 240.81795 -639.11971 291.66091 DYNA PROP> 20.41431 -395.37088 247.19143 2.93088 796.42499 DYNA INTERN> 80.67776 114.73124 0.00000 42.09343 39.22279 DYNA EXTERN> -175.93881 -472.11397 0.00000 -267.79216 0.00000 DYNA PRESS> 0.00000 -530.94999 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 -398.00935 246.40684 -644.41619 298.42975 DYNA PROP> 21.28286 -395.56215 253.35841 2.44720 -167.13152 DYNA INTERN> 65.96854 115.07117 0.00000 43.97484 38.22834 DYNA EXTERN> -162.13716 -478.81303 0.00000 -266.70889 0.00000 DYNA PRESS> 0.00000 111.42101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.00935 246.40684 -644.41619 298.42975 DYNA PROP> 21.28286 -396.49622 253.35841 1.51314 -167.13152 DYNA INTERN> 65.96854 115.07117 0.00000 43.97484 38.22834 DYNA EXTERN> -162.13716 -478.81303 0.00000 -266.70889 0.00000 DYNA PRESS> 0.00000 111.42101 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 -397.76231 259.02394 -656.78625 313.71065 DYNA PROP> 20.95326 -395.34252 266.07486 2.41978 118.87402 DYNA INTERN> 81.80086 108.69690 0.00000 31.78273 29.15967 DYNA EXTERN> -173.38837 -467.06248 0.00000 -267.77557 0.00000 DYNA PRESS> 0.00000 -79.24935 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 -397.00332 242.60991 -639.61323 293.83119 DYNA PROP> 23.11692 -395.57996 250.61239 1.42336 166.05772 DYNA INTERN> 97.37752 113.93601 0.00000 31.89840 27.44787 DYNA EXTERN> -165.27990 -477.74301 0.00000 -267.25011 0.00000 DYNA PRESS> 0.00000 -110.70515 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> 1078600 2157.20000 -397.00332 242.60991 -639.61323 293.83119 DYNA PROP> 23.11692 -394.75379 250.61239 2.24953 166.05772 DYNA INTERN> 97.37752 113.93601 0.00000 31.89840 27.44787 DYNA EXTERN> -165.27990 -477.74301 0.00000 -267.25011 0.00000 DYNA PRESS> 0.00000 -110.70515 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 -397.66461 246.67354 -644.33814 298.75275 DYNA PROP> 22.15132 -395.47445 254.10062 2.19016 741.67137 DYNA INTERN> 95.98756 110.91214 0.00000 33.19348 38.21305 DYNA EXTERN> -180.00697 -478.69070 0.00000 -263.94671 0.00000 DYNA PRESS> 0.00000 -494.44758 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 -397.65240 244.15124 -641.80364 295.69794 DYNA PROP> 22.04963 -395.57054 251.89343 2.08186 162.80730 DYNA INTERN> 80.07999 125.16319 0.00000 32.51260 37.10754 DYNA EXTERN> -167.08543 -480.22818 0.00000 -269.35335 0.00000 DYNA PRESS> 0.00000 -108.53820 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.65240 244.15124 -641.80364 295.69794 DYNA PROP> 22.04963 -392.83073 251.89343 4.82166 162.80730 DYNA INTERN> 80.07999 125.16319 0.00000 32.51260 37.10754 DYNA EXTERN> -167.08543 -480.22818 0.00000 -269.35335 0.00000 DYNA PRESS> 0.00000 -108.53820 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 -397.73423 238.04954 -635.78377 288.30801 DYNA PROP> 22.12006 -395.67434 245.66613 2.05989 95.45073 DYNA INTERN> 94.95961 113.70570 0.00000 35.15615 36.20218 DYNA EXTERN> -164.10965 -485.42822 0.00000 -266.26954 0.00000 DYNA PRESS> 0.00000 -63.63382 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 -398.20973 247.65271 -645.86244 299.93866 DYNA PROP> 21.26105 -395.76725 254.85612 2.44247 679.36062 DYNA INTERN> 77.08592 117.35395 0.00000 42.95376 33.40884 DYNA EXTERN> -174.15518 -474.06219 0.00000 -268.44754 0.00000 DYNA PRESS> 0.00000 -452.90708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.90508 246.25219 -644.15727 298.24246 AVER PROP> 21.33709 -395.54242 253.34015 2.36266 263.06382 AVER INTERN> 82.66846 111.44466 0.00000 37.84999 34.91170 AVER EXTERN> -167.14411 -476.56070 0.00000 -267.32726 0.00000 AVER PRESS> 0.00000 -175.37588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2158.00000 0.42428 8.97781 9.24248 10.87326 FLUC PROP> 0.71875 0.15130 8.78289 0.44009 246.67084 FLUC INTERN> 6.89541 7.18060 0.00000 4.47407 4.35770 FLUC EXTERN> 5.71236 6.73805 0.00000 2.49315 0.00000 FLUC PRESS> 0.00000 164.44723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.20390625E-05 3.20390625E-05 E AT STEP 0 : -395.55845 -395.55845 CORR. COEFFICIENT : 6.11277354E-02 6.11277354E-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 -398.20973 247.65271 -645.86244 299.93866 DYNA PROP> 21.26105 -394.06685 254.85612 4.14288 679.36062 DYNA INTERN> 77.08592 117.35395 0.00000 42.95376 33.40884 DYNA EXTERN> -174.15518 -474.06219 0.00000 -268.44754 0.00000 DYNA PRESS> 0.00000 -452.90708 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 -398.13943 238.62425 -636.76368 289.00405 DYNA PROP> 21.53390 -395.69100 245.72607 2.44843 327.17687 DYNA INTERN> 82.12642 117.15338 0.00000 33.72240 35.88559 DYNA EXTERN> -151.55206 -484.35713 0.00000 -269.74227 0.00000 DYNA PRESS> 0.00000 -218.11792 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 -398.31154 250.44163 -648.75317 303.31639 DYNA PROP> 21.40763 -395.62953 257.31236 2.68201 -351.16485 DYNA INTERN> 75.22562 110.82559 0.00000 39.00038 36.44310 DYNA EXTERN> -159.33716 -480.82055 0.00000 -270.09016 0.00000 DYNA PRESS> 0.00000 234.10990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.31154 250.44163 -648.75317 303.31639 DYNA PROP> 21.40763 -395.91777 257.31236 2.39377 -351.16485 DYNA INTERN> 75.22562 110.82559 0.00000 39.00038 36.44310 DYNA EXTERN> -159.33716 -480.82055 0.00000 -270.09016 0.00000 DYNA PRESS> 0.00000 234.10990 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 -397.89448 236.07981 -633.97430 285.92242 DYNA PROP> 21.79987 -395.65818 243.52773 2.23630 504.89378 DYNA INTERN> 73.38728 131.30448 0.00000 43.82472 35.09194 DYNA EXTERN> -171.59185 -473.74535 0.00000 -272.24552 0.00000 DYNA PRESS> 0.00000 -336.59585 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 -397.52870 245.31612 -642.84483 297.10876 DYNA PROP> 21.84543 -395.46223 253.01647 2.06647 858.08876 DYNA INTERN> 95.70742 102.03698 0.00000 40.95949 32.63424 DYNA EXTERN> -172.06490 -470.92707 0.00000 -271.19098 0.00000 DYNA PRESS> 0.00000 -572.05917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.52870 245.31612 -642.84483 297.10876 DYNA PROP> 21.84543 -394.27162 253.01647 3.25708 858.08876 DYNA INTERN> 95.70742 102.03698 0.00000 40.95949 32.63424 DYNA EXTERN> -172.06490 -470.92707 0.00000 -271.19098 0.00000 DYNA PRESS> 0.00000 -572.05917 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 -397.97097 252.16700 -650.13797 305.40603 DYNA PROP> 21.36720 -395.41306 259.18470 2.55792 452.01508 DYNA INTERN> 78.43740 104.39766 0.00000 35.16166 35.81331 DYNA EXTERN> -169.79423 -466.32540 0.00000 -267.82836 0.00000 DYNA PRESS> 0.00000 -301.34338 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 -398.11764 255.55801 -653.67566 309.51298 DYNA PROP> 20.49204 -395.41797 262.40890 2.69968 221.25305 DYNA INTERN> 74.27916 110.90543 0.00000 35.21583 38.28061 DYNA EXTERN> -166.09927 -478.58307 0.00000 -267.67435 0.00000 DYNA PRESS> 0.00000 -147.50203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.11764 255.55801 -653.67566 309.51298 DYNA PROP> 20.49204 -396.50923 262.40890 1.60841 221.25305 DYNA INTERN> 74.27916 110.90543 0.00000 35.21583 38.28061 DYNA EXTERN> -166.09927 -478.58307 0.00000 -267.67435 0.00000 DYNA PRESS> 0.00000 -147.50203 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 -397.95258 243.64429 -641.59687 295.08396 DYNA PROP> 21.57692 -395.60919 250.82743 2.34339 -41.05030 DYNA INTERN> 80.69805 122.90951 0.00000 33.72387 33.63555 DYNA EXTERN> -170.41407 -471.19241 0.00000 -270.95736 0.00000 DYNA PRESS> 0.00000 27.36687 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 -398.59423 239.31329 -637.90753 289.83857 DYNA PROP> 21.74036 -395.81171 246.33695 2.78252 425.47082 DYNA INTERN> 95.43042 100.03919 0.00000 34.11694 34.57958 DYNA EXTERN> -151.70950 -478.57464 0.00000 -271.78952 0.00000 DYNA PRESS> 0.00000 -283.64721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.59423 239.31329 -637.90753 289.83857 DYNA PROP> 21.74036 -395.98835 246.33695 2.60588 425.47082 DYNA INTERN> 95.43042 100.03919 0.00000 34.11694 34.57958 DYNA EXTERN> -151.70950 -478.57464 0.00000 -271.78952 0.00000 DYNA PRESS> 0.00000 -283.64721 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 -397.77584 253.48188 -651.25772 306.99851 DYNA PROP> 22.03572 -395.61978 261.11205 2.15606 443.33500 DYNA INTERN> 83.54978 109.08451 0.00000 27.82976 35.65466 DYNA EXTERN> -165.48856 -472.61557 0.00000 -269.27230 0.00000 DYNA PRESS> 0.00000 -295.55667 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 -397.55793 239.59331 -637.15124 290.17771 DYNA PROP> 22.12571 -395.40949 247.16645 2.14844 387.92317 DYNA INTERN> 87.16631 109.48542 0.00000 43.75559 40.03335 DYNA EXTERN> -173.37812 -476.80179 0.00000 -267.41200 0.00000 DYNA PRESS> 0.00000 -258.61545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.00026 246.53209 -644.53235 298.58145 AVER PROP> 21.51068 -395.59322 253.75541 2.40704 260.40053 AVER INTERN> 82.71145 111.68230 0.00000 38.79892 33.52366 AVER EXTERN> -164.94692 -476.54294 0.00000 -269.75883 0.00000 AVER PRESS> 0.00000 -173.60036 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2160.00000 0.37893 8.57394 8.77718 10.38413 FLUC PROP> 0.59909 0.14252 8.38861 0.38690 275.30049 FLUC INTERN> 6.39960 7.03150 0.00000 4.29697 3.68314 FLUC EXTERN> 7.32598 5.25628 0.00000 2.18144 0.00000 FLUC PRESS> 0.00000 183.53366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.33911821E-04 1.33911821E-04 E AT STEP 0 : -395.66024 -395.66024 CORR. COEFFICIENT : 0.27123230 0.27123230 VELOCITIES HAVE BEEN SCALED - 0.98606 OLD TEMPERATURE - 290.1777 NEW TEMPERATURE - 282.1464 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3614417 VELOCITY : -1.19812901E-15 -1.21847951E-14 -2.69728051E-04 ANGULAR MOMENTUM : 75.988240 343.91621 -1.91077137E-10 KINETIC ENERGY : 1.27942560E-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> 1080000 2160.00000 -404.29091 232.86033 -637.15124 282.02322 DYNA PROP> 22.12571 -401.76356 240.43170 2.52735 387.10189 DYNA INTERN> 87.16631 109.48542 0.00000 43.75559 40.03335 DYNA EXTERN> -173.37812 -476.80179 0.00000 -267.41200 0.00000 DYNA PRESS> 0.00000 -258.06793 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 -404.14323 238.13139 -642.27462 288.40714 DYNA PROP> 22.63516 -402.32550 245.83933 1.81773 280.82440 DYNA INTERN> 95.18519 108.22102 0.00000 42.70985 34.56745 DYNA EXTERN> -183.23480 -473.06625 0.00000 -266.65708 0.00000 DYNA PRESS> 0.00000 -187.21627 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 -404.96365 241.59050 -646.55414 292.59655 DYNA PROP> 20.49893 -402.35316 248.28228 2.61049 -94.38397 DYNA INTERN> 65.37540 108.29114 0.00000 49.36850 35.09748 DYNA EXTERN> -165.66058 -472.49099 0.00000 -266.53509 0.00000 DYNA PRESS> 0.00000 62.92265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.96365 241.59050 -646.55414 292.59655 DYNA PROP> 20.49893 -399.81044 248.28228 5.15321 -94.38397 DYNA INTERN> 65.37540 108.29114 0.00000 49.36850 35.09748 DYNA EXTERN> -165.66058 -472.49099 0.00000 -266.53509 0.00000 DYNA PRESS> 0.00000 62.92265 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 -405.56720 265.56963 -671.13683 321.63831 DYNA PROP> 19.93311 -402.43747 271.68903 3.12973 68.68787 DYNA INTERN> 70.76325 87.67402 0.00000 44.56178 39.95393 DYNA EXTERN> -168.31030 -476.87525 0.00000 -268.90426 0.00000 DYNA PRESS> 0.00000 -45.79191 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 -404.88389 249.90742 -654.79132 302.66940 DYNA PROP> 20.77999 -402.50268 256.59086 2.38121 502.98948 DYNA INTERN> 79.18786 105.70206 0.00000 35.07218 42.05614 DYNA EXTERN> -170.34326 -477.46868 0.00000 -268.99761 0.00000 DYNA PRESS> 0.00000 -335.32632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88389 249.90742 -654.79132 302.66940 DYNA PROP> 20.77999 -403.65842 256.59086 1.22547 502.98948 DYNA INTERN> 79.18786 105.70206 0.00000 35.07218 42.05614 DYNA EXTERN> -170.34326 -477.46868 0.00000 -268.99761 0.00000 DYNA PRESS> 0.00000 -335.32632 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 -404.40439 228.45417 -632.85856 276.68680 DYNA PROP> 22.00850 -402.59408 235.87938 1.81031 -146.23248 DYNA INTERN> 85.63327 108.96789 0.00000 38.17961 40.34965 DYNA EXTERN> -162.27894 -478.24804 0.00000 -265.46200 0.00000 DYNA PRESS> 0.00000 97.48832 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 -404.84265 253.55894 -658.40158 307.09184 DYNA PROP> 20.83427 -402.42850 260.36783 2.41415 323.39894 DYNA INTERN> 74.80245 122.58461 0.00000 35.42217 34.34871 DYNA EXTERN> -175.48528 -482.94370 0.00000 -267.13054 0.00000 DYNA PRESS> 0.00000 -215.59929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.84265 253.55894 -658.40158 307.09184 DYNA PROP> 20.83427 -401.02041 260.36783 3.82224 323.39894 DYNA INTERN> 74.80245 122.58461 0.00000 35.42217 34.34871 DYNA EXTERN> -175.48528 -482.94370 0.00000 -267.13054 0.00000 DYNA PRESS> 0.00000 -215.59929 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 -405.07781 260.61373 -665.69154 315.63609 DYNA PROP> 19.82197 -402.11039 266.97858 2.96742 -50.82610 DYNA INTERN> 73.87110 103.79918 0.00000 41.90884 30.85232 DYNA EXTERN> -171.46006 -482.17106 0.00000 -262.49186 0.00000 DYNA PRESS> 0.00000 33.88406 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 -405.64986 254.64609 -660.29596 308.40853 DYNA PROP> 19.94466 -402.09504 260.80888 3.55482 683.41420 DYNA INTERN> 71.17170 109.47217 0.00000 40.91022 39.11430 DYNA EXTERN> -172.33347 -485.91969 0.00000 -262.71120 0.00000 DYNA PRESS> 0.00000 -455.60946 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64986 254.64609 -660.29596 308.40853 DYNA PROP> 19.94466 -404.90899 260.80888 0.74087 683.41420 DYNA INTERN> 71.17170 109.47217 0.00000 40.91022 39.11430 DYNA EXTERN> -172.33347 -485.91969 0.00000 -262.71120 0.00000 DYNA PRESS> 0.00000 -455.60946 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 -404.47953 243.04682 -647.52635 294.36034 DYNA PROP> 21.90842 -402.33969 250.45444 2.13984 68.37179 DYNA INTERN> 85.86872 105.56754 0.00000 41.04988 32.93134 DYNA EXTERN> -175.37672 -470.55809 0.00000 -267.00901 0.00000 DYNA PRESS> 0.00000 -45.58120 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 -404.62442 230.02650 -634.65092 278.59110 DYNA PROP> 21.74350 -402.17516 237.24790 2.44925 -137.39664 DYNA INTERN> 84.09727 115.83072 0.00000 35.26627 35.03114 DYNA EXTERN> -170.49396 -469.46108 0.00000 -264.92127 0.00000 DYNA PRESS> 0.00000 91.59776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.70048 244.31548 -649.01597 295.89685 AVER PROP> 21.26792 -402.35539 251.34963 2.34510 243.85648 AVER INTERN> 81.98640 106.78030 0.00000 41.76133 35.22316 AVER EXTERN> -169.72285 -478.69358 0.00000 -266.35072 0.00000 AVER PRESS> 0.00000 -162.57098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2162.00000 0.37611 8.69829 8.91798 10.53473 FLUC PROP> 0.61560 0.14330 8.45075 0.39418 238.93078 FLUC INTERN> 5.97722 7.29589 0.00000 5.06216 3.72091 FLUC EXTERN> 7.08786 6.18534 0.00000 2.22437 0.00000 FLUC PRESS> 0.00000 159.28719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.96265404E-04 1.96265404E-04 E AT STEP 0 : -402.45362 -402.45362 CORR. COEFFICIENT : 0.39537070 0.39537070 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.62442 230.02650 -634.65092 278.59110 DYNA PROP> 21.74350 -401.19936 237.24790 3.42505 -137.39664 DYNA INTERN> 84.09727 115.83072 0.00000 35.26627 35.03114 DYNA EXTERN> -170.49396 -469.46108 0.00000 -264.92127 0.00000 DYNA PRESS> 0.00000 91.59776 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 -404.26466 242.17527 -646.43993 293.30479 DYNA PROP> 21.79188 -402.21817 249.52498 2.04649 -96.07291 DYNA INTERN> 91.16971 101.32881 0.00000 31.54683 36.89247 DYNA EXTERN> -176.46716 -472.50041 0.00000 -258.41019 0.00000 DYNA PRESS> 0.00000 64.04860 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 -404.90775 248.53388 -653.44163 301.00586 DYNA PROP> 21.43565 -402.46740 255.49466 2.44035 719.99210 DYNA INTERN> 91.49710 111.01428 0.00000 36.97048 31.88237 DYNA EXTERN> -185.63191 -472.13652 0.00000 -267.03744 0.00000 DYNA PRESS> 0.00000 -479.99473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.90775 248.53388 -653.44163 301.00586 DYNA PROP> 21.43565 -402.55267 255.49466 2.35508 719.99210 DYNA INTERN> 91.49710 111.01428 0.00000 36.97048 31.88237 DYNA EXTERN> -185.63191 -472.13652 0.00000 -267.03744 0.00000 DYNA PRESS> 0.00000 -479.99473 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 -404.58735 248.59649 -653.18384 301.08169 DYNA PROP> 21.91064 -402.32844 255.83082 2.25891 578.67717 DYNA INTERN> 90.00616 89.63708 0.00000 43.53663 34.42657 DYNA EXTERN> -173.80895 -469.30242 0.00000 -267.67891 0.00000 DYNA PRESS> 0.00000 -385.78478 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 -404.36593 222.17472 -626.54065 269.08159 DYNA PROP> 21.41619 -402.39344 229.48745 1.97249 143.80234 DYNA INTERN> 79.31349 131.90369 0.00000 31.82199 39.58262 DYNA EXTERN> -172.20209 -470.64931 0.00000 -266.31103 0.00000 DYNA PRESS> 0.00000 -95.86823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.36593 222.17472 -626.54065 269.08159 DYNA PROP> 21.41619 -400.29091 229.48745 4.07502 143.80234 DYNA INTERN> 79.31349 131.90369 0.00000 31.82199 39.58262 DYNA EXTERN> -172.20209 -470.64931 0.00000 -266.31103 0.00000 DYNA PRESS> 0.00000 -95.86823 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 -404.62765 252.54654 -657.17419 305.86570 DYNA PROP> 21.56053 -402.44927 259.86228 2.17838 59.53196 DYNA INTERN> 82.11016 104.42670 0.00000 30.55744 30.20125 DYNA EXTERN> -160.19608 -479.52314 0.00000 -264.75052 0.00000 DYNA PRESS> 0.00000 -39.68798 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 -404.47152 237.32809 -641.79961 287.43424 DYNA PROP> 21.91697 -402.41418 244.87933 2.05734 161.50259 DYNA INTERN> 91.64499 123.73696 0.00000 28.02082 33.30581 DYNA EXTERN> -175.51176 -473.59682 0.00000 -269.39961 0.00000 DYNA PRESS> 0.00000 -107.66839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.47152 237.32809 -641.79961 287.43424 DYNA PROP> 21.91697 -400.69445 244.87933 3.77707 161.50259 DYNA INTERN> 91.64499 123.73696 0.00000 28.02082 33.30581 DYNA EXTERN> -175.51176 -473.59682 0.00000 -269.39961 0.00000 DYNA PRESS> 0.00000 -107.66839 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 -405.05159 244.81976 -649.87134 296.50759 DYNA PROP> 21.32303 -402.40895 251.82161 2.64264 -199.75013 DYNA INTERN> 86.20720 108.89357 0.00000 37.38452 33.25820 DYNA EXTERN> -170.74872 -476.22340 0.00000 -268.64271 0.00000 DYNA PRESS> 0.00000 133.16675 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 -404.94837 238.65168 -643.60006 289.03728 DYNA PROP> 21.77761 -402.39825 245.87586 2.55012 393.77279 DYNA INTERN> 83.91924 104.86498 0.00000 31.73029 38.23754 DYNA EXTERN> -165.24537 -466.59107 0.00000 -270.51566 0.00000 DYNA PRESS> 0.00000 -262.51519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.94837 238.65168 -643.60006 289.03728 DYNA PROP> 21.77761 -401.99914 245.87586 2.94923 393.77279 DYNA INTERN> 83.91924 104.86498 0.00000 31.73029 38.23754 DYNA EXTERN> -165.24537 -466.59107 0.00000 -270.51566 0.00000 DYNA PRESS> 0.00000 -262.51519 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 -405.13898 246.22480 -651.36378 298.20928 DYNA PROP> 20.57180 -402.23764 252.92399 2.90134 -62.95162 DYNA INTERN> 78.82711 105.78067 0.00000 36.81326 34.52536 DYNA EXTERN> -168.11202 -471.41811 0.00000 -267.78006 0.00000 DYNA PRESS> 0.00000 41.96775 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 -405.11811 255.70219 -660.82029 309.68759 DYNA PROP> 20.22465 -402.18726 262.28215 2.93084 673.28743 DYNA INTERN> 77.03038 98.24762 0.00000 45.35172 32.20449 DYNA EXTERN> -165.11749 -480.21297 0.00000 -268.32403 0.00000 DYNA PRESS> 0.00000 -448.85829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.72800 244.38350 -649.11150 295.97923 AVER PROP> 21.37515 -402.34722 251.52774 2.38078 257.62761 AVER INTERN> 82.93240 110.18807 0.00000 35.05727 34.66858 AVER EXTERN> -171.18350 -473.61536 0.00000 -267.15896 0.00000 AVER PRESS> 0.00000 -171.75174 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2164.00000 0.42419 9.08192 9.35963 10.99935 FLUC PROP> 0.69780 0.09953 8.83193 0.45038 274.00371 FLUC INTERN> 6.22441 7.66659 0.00000 4.29280 3.97874 FLUC EXTERN> 6.75356 5.58061 0.00000 2.98473 0.00000 FLUC PRESS> 0.00000 182.66914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.07251822E-05 -8.07251822E-05 E AT STEP 0 : -402.30682 -402.30682 CORR. COEFFICIENT : -0.23414343 -0.23414343 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.11811 255.70219 -660.82029 309.68759 DYNA PROP> 20.22465 -404.94983 262.28215 0.16828 673.28743 DYNA INTERN> 77.03038 98.24762 0.00000 45.35172 32.20449 DYNA EXTERN> -165.11749 -480.21297 0.00000 -268.32403 0.00000 DYNA PRESS> 0.00000 -448.85829 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 -403.64363 232.97063 -636.61427 282.15681 DYNA PROP> 22.43768 -402.13946 240.63735 1.50417 773.59446 DYNA INTERN> 93.32709 106.52046 0.00000 35.76261 32.95046 DYNA EXTERN> -168.53649 -473.01637 0.00000 -263.62202 0.00000 DYNA PRESS> 0.00000 -515.72964 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 -405.16427 260.65418 -665.81845 315.68508 DYNA PROP> 19.88327 -402.08741 266.93416 3.07686 -11.47661 DYNA INTERN> 70.33239 105.89274 0.00000 38.68514 39.97467 DYNA EXTERN> -171.30271 -486.15749 0.00000 -263.24319 0.00000 DYNA PRESS> 0.00000 7.65107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.16427 260.65418 -665.81845 315.68508 DYNA PROP> 19.88327 -401.52367 266.93416 3.64060 -11.47661 DYNA INTERN> 70.33239 105.89274 0.00000 38.68514 39.97467 DYNA EXTERN> -171.30271 -486.15749 0.00000 -263.24319 0.00000 DYNA PRESS> 0.00000 7.65107 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 -404.94899 249.67378 -654.62277 302.38643 DYNA PROP> 20.55197 -402.30601 256.27591 2.64298 -106.33229 DYNA INTERN> 81.04700 108.90784 0.00000 35.29438 32.79138 DYNA EXTERN> -153.91877 -495.23876 0.00000 -263.50582 0.00000 DYNA PRESS> 0.00000 70.88820 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 -404.46994 240.24592 -644.71586 290.96810 DYNA PROP> 22.06204 -402.40814 247.47088 2.06180 219.86113 DYNA INTERN> 88.18281 105.46841 0.00000 34.95034 37.41703 DYNA EXTERN> -169.15031 -474.13044 0.00000 -267.45371 0.00000 DYNA PRESS> 0.00000 -146.57409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.46994 240.24592 -644.71586 290.96810 DYNA PROP> 22.06204 -401.72805 247.47088 2.74189 219.86113 DYNA INTERN> 88.18281 105.46841 0.00000 34.95034 37.41703 DYNA EXTERN> -169.15031 -474.13044 0.00000 -267.45371 0.00000 DYNA PRESS> 0.00000 -146.57409 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 -404.30716 240.93894 -645.24611 291.80744 DYNA PROP> 22.29676 -402.45672 248.37777 1.85044 137.49696 DYNA INTERN> 88.92179 103.80300 0.00000 35.24143 37.57896 DYNA EXTERN> -164.33848 -478.34297 0.00000 -268.10985 0.00000 DYNA PRESS> 0.00000 -91.66464 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 -404.80152 239.83475 -644.63627 290.47013 DYNA PROP> 21.42102 -402.27005 246.72702 2.53147 131.54280 DYNA INTERN> 82.95436 101.35948 0.00000 40.82339 40.28345 DYNA EXTERN> -167.41217 -478.96437 0.00000 -263.68042 0.00000 DYNA PRESS> 0.00000 -87.69520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.80152 239.83475 -644.63627 290.47013 DYNA PROP> 21.42102 -402.56754 246.72702 2.23398 131.54280 DYNA INTERN> 82.95436 101.35948 0.00000 40.82339 40.28345 DYNA EXTERN> -167.41217 -478.96437 0.00000 -263.68042 0.00000 DYNA PRESS> 0.00000 -87.69520 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 -404.67712 244.41805 -649.09517 296.02108 DYNA PROP> 21.57974 -402.33842 251.31736 2.33870 540.97950 DYNA INTERN> 84.41573 112.88536 0.00000 35.17681 33.05269 DYNA EXTERN> -168.81895 -477.23910 0.00000 -268.56772 0.00000 DYNA PRESS> 0.00000 -360.65300 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 -403.73566 236.08305 -639.81871 285.92634 DYNA PROP> 22.24563 -402.16126 243.57171 1.57440 325.03098 DYNA INTERN> 87.32932 111.04243 0.00000 32.99940 40.80031 DYNA EXTERN> -174.31798 -471.35490 0.00000 -266.31729 0.00000 DYNA PRESS> 0.00000 -216.68732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.73566 236.08305 -639.81871 285.92634 DYNA PROP> 22.24563 -401.41650 243.57171 2.31915 325.03098 DYNA INTERN> 87.32932 111.04243 0.00000 32.99940 40.80031 DYNA EXTERN> -174.31798 -471.35490 0.00000 -266.31729 0.00000 DYNA PRESS> 0.00000 -216.68732 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 -404.37437 233.51231 -637.88668 282.81286 DYNA PROP> 21.29098 -402.22964 240.50876 2.14473 332.40187 DYNA INTERN> 87.69730 116.72185 0.00000 33.91815 37.15404 DYNA EXTERN> -172.13250 -475.62313 0.00000 -265.62239 0.00000 DYNA PRESS> 0.00000 -221.60125 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 -404.23357 240.67206 -644.90564 291.48421 DYNA PROP> 21.40852 -402.05370 247.81227 2.17987 46.13014 DYNA INTERN> 80.14580 112.79504 0.00000 34.63687 32.20524 DYNA EXTERN> -162.91281 -476.47817 0.00000 -265.29761 0.00000 DYNA PRESS> 0.00000 -30.75343 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.55524 245.11551 -649.67075 296.86579 AVER PROP> 21.29785 -402.23872 252.06219 2.31652 242.30181 AVER INTERN> 82.69934 109.04774 0.00000 36.98287 35.80892 AVER EXTERN> -169.56850 -478.66775 0.00000 -265.97337 0.00000 AVER PRESS> 0.00000 -161.53454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2166.00000 0.39513 8.94322 9.16761 10.83137 FLUC PROP> 0.65957 0.11574 8.70411 0.40847 234.97940 FLUC INTERN> 6.32367 7.03830 0.00000 3.97821 3.63563 FLUC EXTERN> 6.05535 6.70860 0.00000 2.04007 0.00000 FLUC PRESS> 0.00000 156.65293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.68708730E-05 6.68708730E-05 E AT STEP 0 : -402.27219 -402.27219 CORR. COEFFICIENT : 0.16679235 0.16679235 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23357 240.67206 -644.90564 291.48421 DYNA PROP> 21.40852 -399.56051 247.81227 4.67307 46.13014 DYNA INTERN> 80.14580 112.79504 0.00000 34.63687 32.20524 DYNA EXTERN> -162.91281 -476.47817 0.00000 -265.29761 0.00000 DYNA PRESS> 0.00000 -30.75343 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 -404.06970 239.96532 -644.03503 290.62826 DYNA PROP> 21.65280 -402.18160 247.27278 1.88811 880.37903 DYNA INTERN> 90.33788 115.56496 0.00000 36.24953 35.75049 DYNA EXTERN> -174.97686 -477.68189 0.00000 -269.27913 0.00000 DYNA PRESS> 0.00000 -586.91935 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 -404.23797 239.98170 -644.21966 290.64809 DYNA PROP> 22.31395 -402.16339 247.19646 2.07457 313.38881 DYNA INTERN> 89.05445 108.56681 0.00000 39.72377 37.09836 DYNA EXTERN> -170.09530 -477.77142 0.00000 -270.79633 0.00000 DYNA PRESS> 0.00000 -208.92588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23797 239.98170 -644.21966 290.64809 DYNA PROP> 22.31395 -403.62089 247.19646 0.61708 313.38881 DYNA INTERN> 89.05445 108.56681 0.00000 39.72377 37.09836 DYNA EXTERN> -170.09530 -477.77142 0.00000 -270.79633 0.00000 DYNA PRESS> 0.00000 -208.92588 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 -404.38673 249.49926 -653.88599 302.17507 DYNA PROP> 20.94817 -402.11535 256.32385 2.27138 303.44056 DYNA INTERN> 78.55215 111.08761 0.00000 32.86640 34.22805 DYNA EXTERN> -163.23199 -481.52842 0.00000 -265.85980 0.00000 DYNA PRESS> 0.00000 -202.29370 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 -404.90834 246.23983 -651.14817 298.22748 DYNA PROP> 21.31519 -402.28105 252.97444 2.62729 434.10652 DYNA INTERN> 86.14484 110.07797 0.00000 33.17274 32.53573 DYNA EXTERN> -169.24865 -478.55638 0.00000 -265.27442 0.00000 DYNA PRESS> 0.00000 -289.40435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98279 OLD TEMPERATURE - 298.2275 NEW TEMPERATURE - 288.0496 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.1738892 VELOCITY : -4.55596160E-15 -4.25442886E-15 -8.28220014E-03 ANGULAR MOMENTUM : 107.67879 130.50195 -9.55960631E-11 KINETIC ENERGY : 0.12062970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.45823 237.68994 -651.14817 287.87248 DYNA PROP> 21.31519 -411.21417 244.42220 2.24406 433.04819 DYNA INTERN> 86.14484 110.07797 0.00000 33.17274 32.53573 DYNA EXTERN> -169.24865 -478.55638 0.00000 -265.27442 0.00000 DYNA PRESS> 0.00000 -288.69880 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 -413.74158 250.30201 -664.04359 303.14730 DYNA PROP> 21.01514 -411.17724 256.94411 2.56434 427.63753 DYNA INTERN> 71.66543 104.85821 0.00000 38.13873 37.62518 DYNA EXTERN> -171.64152 -477.75249 0.00000 -266.93713 0.00000 DYNA PRESS> 0.00000 -285.09169 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 -413.52298 235.31177 -648.83475 284.99222 DYNA PROP> 21.15258 -411.04983 242.21464 2.47315 185.00641 DYNA INTERN> 73.16028 116.35045 0.00000 40.33099 37.76522 DYNA EXTERN> -168.08505 -477.17595 0.00000 -271.18070 0.00000 DYNA PRESS> 0.00000 -123.33760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03710 OLD TEMPERATURE - 284.9922 NEW TEMPERATURE - 306.5290 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.1858753 VELOCITY : 8.20459454E-16 3.57287491E-15 -2.67473035E-03 ANGULAR MOMENTUM : -0.41031578 8.1476256 -1.95152234E-10 KINETIC ENERGY : 1.25812219E-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> 1083600 2167.20000 -395.75313 253.08161 -648.83475 306.51374 DYNA PROP> 21.15258 -393.44960 259.98869 2.30354 187.21410 DYNA INTERN> 73.16028 116.35045 0.00000 40.33099 37.76522 DYNA EXTERN> -168.08505 -477.17595 0.00000 -271.18070 0.00000 DYNA PRESS> 0.00000 -124.80940 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 -395.72358 249.32938 -645.05296 301.96931 DYNA PROP> 21.41639 -392.83190 256.14874 2.89168 789.78590 DYNA INTERN> 83.11090 109.39572 0.00000 43.24841 35.61238 DYNA EXTERN> -167.00255 -477.06728 0.00000 -272.35053 0.00000 DYNA PRESS> 0.00000 -526.52394 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 -396.06489 258.66789 -654.73278 313.27943 DYNA PROP> 20.51828 -392.88558 265.13371 3.17930 -166.66298 DYNA INTERN> 75.61768 96.29081 0.00000 39.22624 40.83904 DYNA EXTERN> -162.96066 -476.80604 0.00000 -266.93984 0.00000 DYNA PRESS> 0.00000 111.10866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.06489 258.66789 -654.73278 313.27943 DYNA PROP> 20.51828 -394.50400 265.13371 1.56089 -166.66298 DYNA INTERN> 75.61768 96.29081 0.00000 39.22624 40.83904 DYNA EXTERN> -162.96066 -476.80604 0.00000 -266.93984 0.00000 DYNA PRESS> 0.00000 111.10866 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 -395.80792 253.43796 -649.24589 306.94533 DYNA PROP> 20.88386 -392.74191 260.05130 3.06602 229.29126 DYNA INTERN> 89.27071 105.90831 0.00000 46.33992 26.74559 DYNA EXTERN> -171.66813 -480.81908 0.00000 -265.02320 0.00000 DYNA PRESS> 0.00000 -152.86084 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 -395.04482 245.07063 -640.11545 296.81144 DYNA PROP> 21.28710 -392.59909 252.12848 2.44572 92.61114 DYNA INTERN> 84.73121 101.12211 0.00000 45.43592 33.67989 DYNA EXTERN> -173.89354 -466.39095 0.00000 -264.80010 0.00000 DYNA PRESS> 0.00000 -61.74076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.56025 245.59401 -648.15426 297.44531 AVER PROP> 21.40466 -400.21061 252.64588 2.34964 255.63171 AVER INTERN> 82.68903 107.34667 0.00000 39.62982 35.70684 AVER EXTERN> -167.62234 -478.70171 0.00000 -267.20256 0.00000 AVER PRESS> 0.00000 -170.42114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2168.00000 6.82368 9.19612 9.85069 11.13766 FLUC PROP> 0.64527 6.85786 9.00531 0.40460 264.36350 FLUC INTERN> 6.18790 7.29325 0.00000 4.21119 4.11146 FLUC EXTERN> 6.91935 5.05938 0.00000 2.53589 0.00000 FLUC PRESS> 0.00000 176.24233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.34369045E-02 1.34369045E-02 E AT STEP 0 : -406.93578 -406.93578 CORR. COEFFICIENT : 0.56561341 0.56561341 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.04482 245.07063 -640.11545 296.81144 DYNA PROP> 21.28710 -393.50837 252.12848 1.53645 92.61114 DYNA INTERN> 84.73121 101.12211 0.00000 45.43592 33.67989 DYNA EXTERN> -173.89354 -466.39095 0.00000 -264.80010 0.00000 DYNA PRESS> 0.00000 -61.74076 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 -395.28233 258.71855 -654.00088 313.34078 DYNA PROP> 20.95729 -392.33270 265.57138 2.94963 494.10995 DYNA INTERN> 73.03282 97.45537 0.00000 45.92439 42.46209 DYNA EXTERN> -169.22717 -487.16682 0.00000 -256.48154 0.00000 DYNA PRESS> 0.00000 -329.40663 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 -394.38418 231.44573 -625.82991 280.30997 DYNA PROP> 22.75734 -392.68224 239.30907 1.70194 376.11885 DYNA INTERN> 92.63148 116.62860 0.00000 39.48840 39.32074 DYNA EXTERN> -179.21676 -467.46754 0.00000 -267.21484 0.00000 DYNA PRESS> 0.00000 -250.74590 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.38418 231.44573 -625.82991 280.30997 DYNA PROP> 22.75734 -393.59837 239.30907 0.78581 376.11885 DYNA INTERN> 92.63148 116.62860 0.00000 39.48840 39.32074 DYNA EXTERN> -179.21676 -467.46754 0.00000 -267.21484 0.00000 DYNA PRESS> 0.00000 -250.74590 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 -395.32834 256.52715 -651.85549 310.68673 DYNA PROP> 20.99749 -392.48018 263.28280 2.84816 -83.70270 DYNA INTERN> 80.14729 105.79947 0.00000 43.96861 39.90079 DYNA EXTERN> -169.20523 -490.08539 0.00000 -262.38103 0.00000 DYNA PRESS> 0.00000 55.80180 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 -395.05869 258.88798 -653.94667 313.54599 DYNA PROP> 21.14865 -392.67478 266.01219 2.38390 -100.33043 DYNA INTERN> 73.93161 105.70601 0.00000 42.34878 37.16699 DYNA EXTERN> -158.86565 -491.03888 0.00000 -263.19553 0.00000 DYNA PRESS> 0.00000 66.88695 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> 1084400 2168.80000 -395.05869 258.88798 -653.94667 313.54599 DYNA PROP> 21.14865 -393.35595 266.01219 1.70273 -100.33043 DYNA INTERN> 73.93161 105.70601 0.00000 42.34878 37.16699 DYNA EXTERN> -158.86565 -491.03888 0.00000 -263.19553 0.00000 DYNA PRESS> 0.00000 66.88695 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 -394.35076 224.82859 -619.17936 272.29577 DYNA PROP> 23.43930 -393.02762 233.05484 1.32315 147.68444 DYNA INTERN> 95.23964 115.10454 0.00000 39.16192 42.09415 DYNA EXTERN> -167.74997 -475.85807 0.00000 -267.17156 0.00000 DYNA PRESS> 0.00000 -98.45630 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 -395.17232 248.87704 -644.04935 301.42147 DYNA PROP> 21.35543 -392.86525 256.19773 2.30706 -213.03724 DYNA INTERN> 77.84222 109.37830 0.00000 39.05079 37.08062 DYNA EXTERN> -162.44626 -484.88169 0.00000 -260.07333 0.00000 DYNA PRESS> 0.00000 142.02483 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.17232 248.87704 -644.04935 301.42147 DYNA PROP> 21.35543 -394.07831 256.19773 1.09400 -213.03724 DYNA INTERN> 77.84222 109.37830 0.00000 39.05079 37.08062 DYNA EXTERN> -162.44626 -484.88169 0.00000 -260.07333 0.00000 DYNA PRESS> 0.00000 142.02483 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 -395.11234 254.09990 -649.21224 307.74702 DYNA PROP> 21.69392 -392.94507 261.31140 2.16727 -334.05231 DYNA INTERN> 80.89261 108.56392 0.00000 41.21436 26.78794 DYNA EXTERN> -162.66251 -479.17501 0.00000 -264.83354 0.00000 DYNA PRESS> 0.00000 222.70154 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 -395.76141 255.60646 -651.36787 309.57165 DYNA PROP> 20.98985 -392.68983 262.33341 3.07158 127.16982 DYNA INTERN> 84.17093 104.18067 0.00000 32.11949 34.18624 DYNA EXTERN> -158.91831 -478.23722 0.00000 -268.86968 0.00000 DYNA PRESS> 0.00000 -84.77988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98633 OLD TEMPERATURE - 309.5717 NEW TEMPERATURE - 301.1674 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.1771290 VELOCITY : 8.69651667E-15 3.68461011E-15 -2.28855212E-03 ANGULAR MOMENTUM : -71.861874 2.1228307 -5.51036943E-12 KINETIC ENERGY : 9.21052584E-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> 1084800 2169.60000 -402.71567 248.65219 -651.36787 301.14916 DYNA PROP> 20.98985 -400.47344 255.37745 2.24223 126.32724 DYNA INTERN> 84.17093 104.18067 0.00000 32.11949 34.18624 DYNA EXTERN> -158.91831 -478.23722 0.00000 -268.86968 0.00000 DYNA PRESS> 0.00000 -84.21816 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 -402.14897 229.68186 -631.83083 278.17369 DYNA PROP> 20.91341 -399.82625 236.86682 2.32271 -65.33719 DYNA INTERN> 77.62261 123.49261 0.00000 36.03109 44.56186 DYNA EXTERN> -162.26307 -484.72467 0.00000 -266.55127 0.00000 DYNA PRESS> 0.00000 43.55813 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 -402.18050 247.92957 -650.11007 300.27397 DYNA PROP> 21.49973 -399.99175 255.11703 2.18875 380.76449 DYNA INTERN> 84.69734 103.62177 0.00000 33.78471 40.67081 DYNA EXTERN> -160.54206 -482.32576 0.00000 -270.01687 0.00000 DYNA PRESS> 0.00000 -253.84300 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.53872 247.42889 -643.96761 299.66758 AVER PROP> 21.62476 -394.13769 254.63216 2.40103 239.08060 AVER INTERN> 84.12143 109.67861 0.00000 39.49736 36.36405 AVER EXTERN> -167.37094 -481.26097 0.00000 -264.99715 0.00000 AVER PRESS> 0.00000 -159.38707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2170.00000 2.87939 8.89734 9.18497 10.77581 FLUC PROP> 0.68054 2.86077 8.65094 0.45427 263.39164 FLUC INTERN> 6.39625 6.62212 0.00000 4.85299 4.35537 FLUC EXTERN> 7.44061 6.52424 0.00000 3.28471 0.00000 FLUC PRESS> 0.00000 175.59442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.25734591E-03 -7.25734591E-03 E AT STEP 0 : -390.50539 -390.50539 CORR. COEFFICIENT : -0.73232435 -0.73232435 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.18050 247.92957 -650.11007 300.27397 DYNA PROP> 21.49973 -400.84301 255.11703 1.33749 380.76449 DYNA INTERN> 84.69734 103.62177 0.00000 33.78471 40.67081 DYNA EXTERN> -160.54206 -482.32576 0.00000 -270.01687 0.00000 DYNA PRESS> 0.00000 -253.84300 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 -401.80325 240.84426 -642.64751 291.69276 DYNA PROP> 22.32633 -400.06327 248.35884 1.73998 62.32933 DYNA INTERN> 90.21971 107.33431 0.00000 32.41185 31.74127 DYNA EXTERN> -159.32151 -474.93050 0.00000 -270.10264 0.00000 DYNA PRESS> 0.00000 -41.55289 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 -402.10077 241.62493 -643.72570 292.63825 DYNA PROP> 20.91723 -399.88115 248.50027 2.21963 508.28836 DYNA INTERN> 82.45083 122.73201 0.00000 27.47585 34.17667 DYNA EXTERN> -173.47696 -465.20959 0.00000 -271.87451 0.00000 DYNA PRESS> 0.00000 -338.85891 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10077 241.62493 -643.72570 292.63825 DYNA PROP> 20.91723 -398.29904 248.50027 3.80173 508.28836 DYNA INTERN> 82.45083 122.73201 0.00000 27.47585 34.17667 DYNA EXTERN> -173.47696 -465.20959 0.00000 -271.87451 0.00000 DYNA PRESS> 0.00000 -338.85891 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 -402.40041 240.68298 -643.08339 291.49744 DYNA PROP> 20.42436 -399.70194 247.19030 2.69847 380.36027 DYNA INTERN> 82.03574 104.54667 0.00000 28.84167 39.56752 DYNA EXTERN> -165.59396 -461.81645 0.00000 -270.66458 0.00000 DYNA PRESS> 0.00000 -253.57352 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 -402.39602 246.98856 -649.38458 299.13429 DYNA PROP> 20.87055 -399.67802 253.76499 2.71800 176.47291 DYNA INTERN> 79.34666 103.88366 0.00000 38.68723 30.65100 DYNA EXTERN> -160.10787 -472.89918 0.00000 -268.94608 0.00000 DYNA PRESS> 0.00000 -117.64861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.39602 246.98856 -649.38458 299.13429 DYNA PROP> 20.87055 -400.28114 253.76499 2.11488 176.47291 DYNA INTERN> 79.34666 103.88366 0.00000 38.68723 30.65100 DYNA EXTERN> -160.10787 -472.89918 0.00000 -268.94608 0.00000 DYNA PRESS> 0.00000 -117.64861 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 -402.54531 254.12270 -656.66801 307.77463 DYNA PROP> 20.57522 -399.86604 260.74837 2.67927 145.41158 DYNA INTERN> 75.71260 105.67603 0.00000 42.21641 39.02471 DYNA EXTERN> -177.71525 -472.40633 0.00000 -269.17619 0.00000 DYNA PRESS> 0.00000 -96.94105 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 -402.50065 247.53051 -650.03116 299.79066 DYNA PROP> 21.63499 -400.16273 254.66735 2.33792 674.05259 DYNA INTERN> 85.28076 108.42267 0.00000 34.20273 41.57515 DYNA EXTERN> -176.04696 -468.31163 0.00000 -275.15388 0.00000 DYNA PRESS> 0.00000 -449.36839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.50065 247.53051 -650.03116 299.79066 DYNA PROP> 21.63499 -398.25744 254.66735 4.24321 674.05259 DYNA INTERN> 85.28076 108.42267 0.00000 34.20273 41.57515 DYNA EXTERN> -176.04696 -468.31163 0.00000 -275.15388 0.00000 DYNA PRESS> 0.00000 -449.36839 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 -402.39873 256.56344 -658.96217 310.73068 DYNA PROP> 20.70596 -399.92338 263.39106 2.47535 -77.91622 DYNA INTERN> 81.30857 108.59062 0.00000 32.00674 35.20313 DYNA EXTERN> -170.77755 -479.62652 0.00000 -265.66716 0.00000 DYNA PRESS> 0.00000 51.94414 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 -402.47322 250.88046 -653.35368 303.84787 DYNA PROP> 20.62805 -399.91926 257.73182 2.55396 503.29909 DYNA INTERN> 82.17950 104.08425 0.00000 41.00847 35.32543 DYNA EXTERN> -169.17184 -482.98630 0.00000 -263.79319 0.00000 DYNA PRESS> 0.00000 -335.53273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.47322 250.88046 -653.35368 303.84787 DYNA PROP> 20.62805 -399.63804 257.73182 2.83518 503.29909 DYNA INTERN> 82.17950 104.08425 0.00000 41.00847 35.32543 DYNA EXTERN> -169.17184 -482.98630 0.00000 -263.79319 0.00000 DYNA PRESS> 0.00000 -335.53273 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 -401.69337 237.57578 -639.26915 287.73422 DYNA PROP> 22.11127 -399.88414 245.05036 1.80924 235.44500 DYNA INTERN> 90.19757 114.37550 0.00000 36.70410 31.86165 DYNA EXTERN> -169.51756 -476.77779 0.00000 -266.11262 0.00000 DYNA PRESS> 0.00000 -156.96333 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 -402.72505 248.62868 -651.35372 301.12068 DYNA PROP> 20.45272 -399.82220 255.14874 2.90284 417.58580 DYNA INTERN> 79.76991 111.65226 0.00000 43.19527 33.71551 DYNA EXTERN> -181.65442 -472.84943 0.00000 -265.18283 0.00000 DYNA PRESS> 0.00000 -278.39054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.22239 245.93878 -648.16117 297.86287 AVER PROP> 21.28782 -399.89272 252.92728 2.32967 262.68134 AVER INTERN> 83.22754 107.75664 0.00000 35.80307 37.26044 AVER EXTERN> -169.32396 -474.33598 0.00000 -268.54892 0.00000 AVER PRESS> 0.00000 -175.12089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2172.00000 0.40424 8.81763 9.10239 10.67926 FLUC PROP> 0.66468 0.12331 8.55378 0.41680 246.25195 FLUC INTERN> 6.77630 7.17889 0.00000 4.82635 4.86221 FLUC EXTERN> 7.40053 7.41362 0.00000 3.52980 0.00000 FLUC PRESS> 0.00000 164.16797 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.12082780E-05 -3.12082780E-05 E AT STEP 0 : -399.87710 -399.87710 CORR. COEFFICIENT : -7.30595805E-02 -7.30595805E-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> 1086000 2172.00000 -402.72505 248.62868 -651.35372 301.12068 DYNA PROP> 20.45272 -402.31464 255.14874 0.41040 417.58580 DYNA INTERN> 79.76991 111.65226 0.00000 43.19527 33.71551 DYNA EXTERN> -181.65442 -472.84943 0.00000 -265.18283 0.00000 DYNA PRESS> 0.00000 -278.39054 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 -401.27569 235.21809 -636.49378 284.87876 DYNA PROP> 22.51990 -399.77284 243.09701 1.50285 279.39832 DYNA INTERN> 81.19636 113.57315 0.00000 38.29190 42.66954 DYNA EXTERN> -166.45027 -483.47672 0.00000 -262.29775 0.00000 DYNA PRESS> 0.00000 -186.26555 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 -402.06988 244.19963 -646.26951 295.75654 DYNA PROP> 21.60970 -399.72953 251.27880 2.34035 715.04156 DYNA INTERN> 95.18807 106.47023 0.00000 37.01388 30.62472 DYNA EXTERN> -177.55175 -470.44535 0.00000 -267.56931 0.00000 DYNA PRESS> 0.00000 -476.69438 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> 1086200 2172.40000 -402.06988 244.19963 -646.26951 295.75654 DYNA PROP> 21.60970 -401.12428 251.27880 0.94560 715.04156 DYNA INTERN> 95.18807 106.47023 0.00000 37.01388 30.62472 DYNA EXTERN> -177.55175 -470.44535 0.00000 -267.56931 0.00000 DYNA PRESS> 0.00000 -476.69438 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 -401.52156 233.18751 -634.70908 282.41948 DYNA PROP> 21.49686 -399.56273 240.41726 1.95883 -38.79411 DYNA INTERN> 81.52157 115.25088 0.00000 36.25239 42.40959 DYNA EXTERN> -160.79636 -483.29717 0.00000 -266.04997 0.00000 DYNA PRESS> 0.00000 25.86274 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 -401.69048 243.36776 -645.05825 294.74905 DYNA PROP> 21.76362 -399.68538 250.76747 2.00510 570.38523 DYNA INTERN> 87.61443 115.41456 0.00000 36.18120 38.86725 DYNA EXTERN> -183.97482 -469.56297 0.00000 -269.59789 0.00000 DYNA PRESS> 0.00000 -380.25682 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> 1086400 2172.80000 -401.69048 243.36776 -645.05825 294.74905 DYNA PROP> 21.76362 -399.72510 250.76747 1.96539 570.38523 DYNA INTERN> 87.61443 115.41456 0.00000 36.18120 38.86725 DYNA EXTERN> -183.97482 -469.56297 0.00000 -269.59789 0.00000 DYNA PRESS> 0.00000 -380.25682 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 -402.12119 243.43572 -645.55691 294.83135 DYNA PROP> 21.12099 -399.69673 250.31931 2.42446 9.82021 DYNA INTERN> 77.08734 106.43911 0.00000 38.30733 38.81266 DYNA EXTERN> -172.09360 -469.46371 0.00000 -264.64604 0.00000 DYNA PRESS> 0.00000 -6.54681 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 -402.40074 253.11230 -655.51304 306.55091 DYNA PROP> 20.73260 -399.92149 259.57575 2.47925 464.80738 DYNA INTERN> 74.81106 111.39811 0.00000 35.80728 32.05234 DYNA EXTERN> -172.90046 -467.35150 0.00000 -269.32987 0.00000 DYNA PRESS> 0.00000 -309.87159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.40074 253.11230 -655.51304 306.55091 DYNA PROP> 20.73260 -403.30476 259.57575 -0.90402 464.80738 DYNA INTERN> 74.81106 111.39811 0.00000 35.80728 32.05234 DYNA EXTERN> -172.90046 -467.35150 0.00000 -269.32987 0.00000 DYNA PRESS> 0.00000 -309.87159 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 -402.69157 252.53832 -655.22989 305.85575 DYNA PROP> 20.41197 -399.87262 258.87383 2.81895 563.35494 DYNA INTERN> 79.69618 107.67917 0.00000 35.95246 32.05904 DYNA EXTERN> -163.16525 -478.91148 0.00000 -268.54001 0.00000 DYNA PRESS> 0.00000 -375.56996 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 -401.83920 244.33706 -646.17627 295.92299 DYNA PROP> 21.82311 -400.04241 251.41767 1.79679 141.77517 DYNA INTERN> 89.75624 104.53952 0.00000 29.46977 37.78508 DYNA EXTERN> -156.16534 -481.94542 0.00000 -269.61611 0.00000 DYNA PRESS> 0.00000 -94.51678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.83920 244.33706 -646.17627 295.92299 DYNA PROP> 21.82311 -399.45578 251.41767 2.38342 141.77517 DYNA INTERN> 89.75624 104.53952 0.00000 29.46977 37.78508 DYNA EXTERN> -156.16534 -481.94542 0.00000 -269.61611 0.00000 DYNA PRESS> 0.00000 -94.51678 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 -402.42292 250.40724 -652.83016 303.27474 DYNA PROP> 20.10747 -399.92752 256.73483 2.49540 57.66879 DYNA INTERN> 72.85262 115.14018 0.00000 37.36868 37.64387 DYNA EXTERN> -171.49280 -473.97356 0.00000 -270.36913 0.00000 DYNA PRESS> 0.00000 -38.44586 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 -401.99200 254.66912 -656.66112 308.43642 DYNA PROP> 20.74446 -399.88751 261.42163 2.10449 166.62697 DYNA INTERN> 79.49422 112.42134 0.00000 29.85108 36.57026 DYNA EXTERN> -165.85390 -480.31222 0.00000 -268.83190 0.00000 DYNA PRESS> 0.00000 -111.08465 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.09086 244.84983 -646.94069 296.54402 AVER PROP> 21.23791 -399.78716 251.75964 2.30370 257.59038 AVER INTERN> 82.74650 109.28006 0.00000 36.79297 35.69529 AVER EXTERN> -170.77930 -473.30406 0.00000 -267.37216 0.00000 AVER PRESS> 0.00000 -171.72692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2174.00000 0.38372 8.10500 8.37073 9.81618 FLUC PROP> 0.68225 0.15551 7.85383 0.40566 248.93194 FLUC INTERN> 6.56103 6.82943 0.00000 4.14818 3.80390 FLUC EXTERN> 6.48043 5.66979 0.00000 3.13192 0.00000 FLUC PRESS> 0.00000 165.95462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.91147026E-04 -3.91147026E-04 E AT STEP 0 : -399.59139 -399.59139 CORR. COEFFICIENT : -0.72608703 -0.72608703 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99200 254.66912 -656.66112 308.43642 DYNA PROP> 20.74446 -399.23721 261.42163 2.75479 166.62697 DYNA INTERN> 79.49422 112.42134 0.00000 29.85108 36.57026 DYNA EXTERN> -165.85390 -480.31222 0.00000 -268.83190 0.00000 DYNA PRESS> 0.00000 -111.08465 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 -402.27936 250.13517 -652.41454 302.94524 DYNA PROP> 20.08094 -399.81554 256.60273 2.46383 111.48359 DYNA INTERN> 79.33047 110.57981 0.00000 38.55080 31.73515 DYNA EXTERN> -165.83031 -480.94159 0.00000 -265.83886 0.00000 DYNA PRESS> 0.00000 -74.32239 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 -402.05275 253.56092 -655.61366 307.09424 DYNA PROP> 20.94165 -399.71358 260.46695 2.33917 380.67816 DYNA INTERN> 82.57916 111.39014 0.00000 47.72824 27.99295 DYNA EXTERN> -176.45546 -482.64577 0.00000 -266.20291 0.00000 DYNA PRESS> 0.00000 -253.78544 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05275 253.56092 -655.61366 307.09424 DYNA PROP> 20.94165 -400.72194 260.46695 1.33081 380.67816 DYNA INTERN> 82.57916 111.39014 0.00000 47.72824 27.99295 DYNA EXTERN> -176.45546 -482.64577 0.00000 -266.20291 0.00000 DYNA PRESS> 0.00000 -253.78544 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 -401.41153 232.28272 -633.69425 281.32366 DYNA PROP> 21.35564 -399.74909 239.68515 1.66244 8.32615 DYNA INTERN> 82.37232 129.96904 0.00000 31.57022 31.03327 DYNA EXTERN> -173.13439 -469.80504 0.00000 -265.69967 0.00000 DYNA PRESS> 0.00000 -5.55077 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 -402.22354 237.91433 -640.13787 288.14426 DYNA PROP> 20.89406 -399.62550 244.49097 2.59804 319.48059 DYNA INTERN> 85.36046 102.10895 0.00000 45.37143 38.33050 DYNA EXTERN> -168.77834 -478.40324 0.00000 -264.12763 0.00000 DYNA PRESS> 0.00000 -212.98706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.22354 237.91433 -640.13787 288.14426 DYNA PROP> 20.89406 -398.65009 244.49097 3.57345 319.48059 DYNA INTERN> 85.36046 102.10895 0.00000 45.37143 38.33050 DYNA EXTERN> -168.77834 -478.40324 0.00000 -264.12763 0.00000 DYNA PRESS> 0.00000 -212.98706 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 -401.68704 248.15084 -649.83788 300.54196 DYNA PROP> 21.56828 -399.77785 255.20444 1.90919 118.78370 DYNA INTERN> 77.41482 108.20413 0.00000 33.53244 42.23087 DYNA EXTERN> -175.94386 -469.81108 0.00000 -265.46522 0.00000 DYNA PRESS> 0.00000 -79.18913 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 -401.83196 253.90277 -655.73473 307.50828 DYNA PROP> 21.58045 -399.73729 261.04228 2.09467 347.70551 DYNA INTERN> 80.15459 110.74552 0.00000 33.80062 36.17743 DYNA EXTERN> -174.33416 -474.66060 0.00000 -267.61812 0.00000 DYNA PRESS> 0.00000 -231.80367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.83196 253.90277 -655.73473 307.50828 DYNA PROP> 21.58045 -398.98675 261.04228 2.84521 347.70551 DYNA INTERN> 80.15459 110.74552 0.00000 33.80062 36.17743 DYNA EXTERN> -174.33416 -474.66060 0.00000 -267.61812 0.00000 DYNA PRESS> 0.00000 -231.80367 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 -401.38447 240.69235 -642.07682 291.50879 DYNA PROP> 21.81325 -399.69932 248.13984 1.68515 235.14362 DYNA INTERN> 79.65156 114.84759 0.00000 36.31491 39.75008 DYNA EXTERN> -165.04104 -479.46551 0.00000 -268.13442 0.00000 DYNA PRESS> 0.00000 -156.76241 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 -401.79176 249.28602 -651.07779 301.91681 DYNA PROP> 21.94018 -399.68685 256.36202 2.10491 440.66005 DYNA INTERN> 87.85806 112.12481 0.00000 40.04584 31.35506 DYNA EXTERN> -178.09064 -473.69212 0.00000 -270.67880 0.00000 DYNA PRESS> 0.00000 -293.77336 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.79176 249.28602 -651.07779 301.91681 DYNA PROP> 21.94018 -400.31624 256.36202 1.47553 440.66005 DYNA INTERN> 87.85806 112.12481 0.00000 40.04584 31.35506 DYNA EXTERN> -178.09064 -473.69212 0.00000 -270.67880 0.00000 DYNA PRESS> 0.00000 -293.77336 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 -401.76992 257.36961 -659.13953 311.70705 DYNA PROP> 21.75170 -399.60070 264.55444 2.16922 411.40719 DYNA INTERN> 88.40195 91.15471 0.00000 38.80235 30.54002 DYNA EXTERN> -174.15615 -466.25343 0.00000 -267.62898 0.00000 DYNA PRESS> 0.00000 -274.27146 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 -401.65001 244.25113 -645.90114 295.81892 DYNA PROP> 22.19104 -399.71423 251.60360 1.93578 444.93727 DYNA INTERN> 90.59682 100.09500 0.00000 42.68412 33.29743 DYNA EXTERN> -169.72830 -476.58387 0.00000 -266.26235 0.00000 DYNA PRESS> 0.00000 -296.62484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.00016 246.61298 -648.61314 298.67942 AVER PROP> 21.12092 -399.70946 253.48397 2.29070 246.96693 AVER INTERN> 81.85784 108.40669 0.00000 37.57251 36.04143 AVER EXTERN> -170.81550 -474.91690 0.00000 -266.75920 0.00000 AVER PRESS> 0.00000 -164.64462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2176.00000 0.33979 8.46583 8.67410 10.25319 FLUC PROP> 0.58877 0.09094 8.27293 0.36376 240.09346 FLUC INTERN> 6.07240 6.47084 0.00000 4.54918 4.46178 FLUC EXTERN> 6.24590 6.51917 0.00000 2.04510 0.00000 FLUC PRESS> 0.00000 160.06231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.55817658E-04 1.55817658E-04 E AT STEP 0 : -399.78745 -399.78745 CORR. COEFFICIENT : 0.49460401 0.49460401 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.65001 244.25113 -645.90114 295.81892 DYNA PROP> 22.19104 -396.64383 251.60360 5.00618 444.93727 DYNA INTERN> 90.59682 100.09500 0.00000 42.68412 33.29743 DYNA EXTERN> -169.72830 -476.58387 0.00000 -266.26235 0.00000 DYNA PRESS> 0.00000 -296.62484 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 -402.31887 245.34897 -647.66784 297.14854 DYNA PROP> 20.39238 -399.74342 251.96248 2.57545 -317.13080 DYNA INTERN> 67.13154 111.21242 0.00000 37.76306 40.73147 DYNA EXTERN> -156.54570 -482.96954 0.00000 -264.99108 0.00000 DYNA PRESS> 0.00000 211.42054 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 -401.93218 248.41062 -650.34280 300.85659 DYNA PROP> 21.18511 -399.65839 255.44095 2.27379 487.32795 DYNA INTERN> 83.03167 102.04969 0.00000 45.66152 36.22518 DYNA EXTERN> -170.60296 -481.45506 0.00000 -265.25285 0.00000 DYNA PRESS> 0.00000 -324.88530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.93218 248.41062 -650.34280 300.85659 DYNA PROP> 21.18511 -398.35796 255.44095 3.57422 487.32795 DYNA INTERN> 83.03167 102.04969 0.00000 45.66152 36.22518 DYNA EXTERN> -170.60296 -481.45506 0.00000 -265.25285 0.00000 DYNA PRESS> 0.00000 -324.88530 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 -402.13117 239.00337 -641.13453 289.46322 DYNA PROP> 21.51369 -399.95606 246.11931 2.17510 38.69275 DYNA INTERN> 83.30232 102.20362 0.00000 53.23128 34.43216 DYNA EXTERN> -176.43058 -469.47991 0.00000 -268.39342 0.00000 DYNA PRESS> 0.00000 -25.79517 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 -403.11179 254.65967 -657.77146 308.42498 DYNA PROP> 20.34056 -399.94035 260.79390 3.17143 441.25908 DYNA INTERN> 78.25910 98.75597 0.00000 36.90269 36.82071 DYNA EXTERN> -169.20094 -470.61285 0.00000 -268.69614 0.00000 DYNA PRESS> 0.00000 -294.17272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.11179 254.65967 -657.77146 308.42498 DYNA PROP> 20.34056 -399.68842 260.79390 3.42336 441.25908 DYNA INTERN> 78.25910 98.75597 0.00000 36.90269 36.82071 DYNA EXTERN> -169.20094 -470.61285 0.00000 -268.69614 0.00000 DYNA PRESS> 0.00000 -294.17272 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 -402.48249 254.13247 -656.61496 307.78646 DYNA PROP> 21.01155 -399.91764 260.93261 2.56486 598.51044 DYNA INTERN> 84.63092 101.32898 0.00000 36.56749 38.92356 DYNA EXTERN> -173.50052 -479.23274 0.00000 -265.33264 0.00000 DYNA PRESS> 0.00000 -399.00696 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 -402.41799 237.66545 -640.08343 287.84282 DYNA PROP> 21.52845 -399.87437 244.60242 2.54362 -58.67675 DYNA INTERN> 78.90708 131.25946 0.00000 32.35202 34.02757 DYNA EXTERN> -162.73496 -492.09080 0.00000 -261.80380 0.00000 DYNA PRESS> 0.00000 39.11783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.41799 237.66545 -640.08343 287.84282 DYNA PROP> 21.52845 -400.24863 244.60242 2.16935 -58.67675 DYNA INTERN> 78.90708 131.25946 0.00000 32.35202 34.02757 DYNA EXTERN> -162.73496 -492.09080 0.00000 -261.80380 0.00000 DYNA PRESS> 0.00000 39.11783 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 -401.86198 243.75758 -645.61956 295.22117 DYNA PROP> 21.77937 -399.93099 251.28107 1.93099 363.25838 DYNA INTERN> 82.28669 123.83617 0.00000 30.42414 35.32019 DYNA EXTERN> -170.21739 -481.48797 0.00000 -265.78140 0.00000 DYNA PRESS> 0.00000 -242.17226 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 -401.89153 235.99057 -637.88210 285.81434 DYNA PROP> 21.24417 -399.94922 243.47626 1.94231 119.76534 DYNA INTERN> 87.53039 113.42252 0.00000 28.59931 40.18903 DYNA EXTERN> -167.41599 -474.37059 0.00000 -265.83677 0.00000 DYNA PRESS> 0.00000 -79.84356 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89153 235.99057 -637.88210 285.81434 DYNA PROP> 21.24417 -398.36408 243.47626 3.52745 119.76534 DYNA INTERN> 87.53039 113.42252 0.00000 28.59931 40.18903 DYNA EXTERN> -167.41599 -474.37059 0.00000 -265.83677 0.00000 DYNA PRESS> 0.00000 -79.84356 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 -402.08083 235.64986 -637.73069 285.40169 DYNA PROP> 21.86140 -400.00872 242.94281 2.07211 442.92003 DYNA INTERN> 83.21005 114.35205 0.00000 35.43568 33.65055 DYNA EXTERN> -156.17781 -482.57406 0.00000 -265.62715 0.00000 DYNA PRESS> 0.00000 -295.28002 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 -402.45521 249.06932 -651.52454 301.65436 DYNA PROP> 21.36121 -400.06803 256.05520 2.38718 333.60082 DYNA INTERN> 87.07458 105.97381 0.00000 29.03373 34.04700 DYNA EXTERN> -152.12219 -487.20625 0.00000 -268.32523 0.00000 DYNA PRESS> 0.00000 -222.40054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.22745 245.45163 -647.67908 297.27287 AVER PROP> 21.28672 -399.89318 252.45616 2.33427 248.98821 AVER INTERN> 82.99071 110.16651 0.00000 37.58816 35.03324 AVER EXTERN> -166.92596 -480.31672 0.00000 -266.21501 0.00000 AVER PRESS> 0.00000 -165.99214 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2178.00000 0.38055 8.63836 8.87671 10.46214 FLUC PROP> 0.60216 0.11986 8.41923 0.39292 276.92423 FLUC INTERN> 6.19508 7.19686 0.00000 4.82769 3.97751 FLUC EXTERN> 5.99537 6.41281 0.00000 2.10241 0.00000 FLUC PRESS> 0.00000 184.61615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39540691E-04 -2.39540691E-04 E AT STEP 0 : -399.77329 -399.77329 CORR. COEFFICIENT : -0.57689915 -0.57689915 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.45521 249.06932 -651.52454 301.65436 DYNA PROP> 21.36121 -400.48037 256.05520 1.97485 333.60082 DYNA INTERN> 87.07458 105.97381 0.00000 29.03373 34.04700 DYNA EXTERN> -152.12219 -487.20625 0.00000 -268.32523 0.00000 DYNA PRESS> 0.00000 -222.40054 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 -402.48089 258.81164 -661.29254 313.45353 DYNA PROP> 21.20086 -399.94669 265.90925 2.53420 578.77087 DYNA INTERN> 80.21944 109.38339 0.00000 35.53554 38.65610 DYNA EXTERN> -182.07283 -475.42937 0.00000 -267.58480 0.00000 DYNA PRESS> 0.00000 -385.84725 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 -402.34226 259.25354 -661.59580 313.98873 DYNA PROP> 21.49415 -399.63186 266.29097 2.71040 390.72611 DYNA INTERN> 90.65353 95.68947 0.00000 30.31961 37.91099 DYNA EXTERN> -174.46671 -472.04756 0.00000 -269.65513 0.00000 DYNA PRESS> 0.00000 -260.48408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.34226 259.25354 -661.59580 313.98873 DYNA PROP> 21.49415 -400.81850 266.29097 1.52376 390.72611 DYNA INTERN> 90.65353 95.68947 0.00000 30.31961 37.91099 DYNA EXTERN> -174.46671 -472.04756 0.00000 -269.65513 0.00000 DYNA PRESS> 0.00000 -260.48408 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 -401.79327 228.83661 -630.62989 277.14999 DYNA PROP> 22.25826 -399.77109 236.38598 2.02218 25.02497 DYNA INTERN> 81.70229 121.89010 0.00000 40.24663 34.78992 DYNA EXTERN> -149.14038 -492.66713 0.00000 -267.45132 0.00000 DYNA PRESS> 0.00000 -16.68331 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 -402.15709 256.90160 -659.05869 311.14024 DYNA PROP> 21.67999 -399.77221 264.28204 2.38488 155.84614 DYNA INTERN> 78.73030 109.65648 0.00000 41.06592 32.61011 DYNA EXTERN> -159.01199 -497.29565 0.00000 -264.81387 0.00000 DYNA PRESS> 0.00000 -103.89742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15709 256.90160 -659.05869 311.14024 DYNA PROP> 21.67999 -399.18185 264.28204 2.97524 155.84614 DYNA INTERN> 78.73030 109.65648 0.00000 41.06592 32.61011 DYNA EXTERN> -159.01199 -497.29565 0.00000 -264.81387 0.00000 DYNA PRESS> 0.00000 -103.89742 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 -401.63880 235.16582 -636.80462 284.81546 DYNA PROP> 23.01730 -399.92860 243.25593 1.71020 401.43038 DYNA INTERN> 89.14682 110.69736 0.00000 34.71948 36.45852 DYNA EXTERN> -155.43547 -483.49503 0.00000 -268.89630 0.00000 DYNA PRESS> 0.00000 -267.62026 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 -401.84343 245.85488 -647.69831 297.76126 DYNA PROP> 22.49293 -399.70647 253.51367 2.13696 -77.25947 DYNA INTERN> 84.32581 110.86402 0.00000 35.35277 37.52527 DYNA EXTERN> -166.77447 -485.62046 0.00000 -263.37126 0.00000 DYNA PRESS> 0.00000 51.50631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.84343 245.85488 -647.69831 297.76126 DYNA PROP> 22.49293 -398.44929 253.51367 3.39414 -77.25947 DYNA INTERN> 84.32581 110.86402 0.00000 35.35277 37.52527 DYNA EXTERN> -166.77447 -485.62046 0.00000 -263.37126 0.00000 DYNA PRESS> 0.00000 51.50631 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 -402.74217 246.57222 -649.31439 298.63005 DYNA PROP> 20.61684 -399.75462 253.16273 2.98754 373.12648 DYNA INTERN> 80.16664 110.37066 0.00000 39.99814 39.62173 DYNA EXTERN> -169.84710 -486.74361 0.00000 -262.88085 0.00000 DYNA PRESS> 0.00000 -248.75098 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 -401.42823 244.00139 -645.42962 295.51645 DYNA PROP> 21.66410 -399.78592 251.74957 1.64231 86.58271 DYNA INTERN> 85.04454 119.77327 0.00000 29.03944 34.51901 DYNA EXTERN> -163.29870 -485.53213 0.00000 -264.97506 0.00000 DYNA PRESS> 0.00000 -57.72181 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.42823 244.00139 -645.42962 295.51645 DYNA PROP> 21.66410 -396.24589 251.74957 5.18235 86.58271 DYNA INTERN> 85.04454 119.77327 0.00000 29.03944 34.51901 DYNA EXTERN> -163.29870 -485.53213 0.00000 -264.97506 0.00000 DYNA PRESS> 0.00000 -57.72181 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 -402.11978 236.94790 -639.06768 286.97378 DYNA PROP> 21.20770 -399.82399 243.83397 2.29579 506.20507 DYNA INTERN> 95.01704 101.60866 0.00000 37.62045 39.57119 DYNA EXTERN> -174.62527 -471.21260 0.00000 -267.04715 0.00000 DYNA PRESS> 0.00000 -337.47005 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 -402.36646 265.50986 -667.87631 321.56592 DYNA PROP> 21.17845 -399.72742 272.23777 2.63903 -109.65154 DYNA INTERN> 76.41330 114.37369 0.00000 31.32431 35.94238 DYNA EXTERN> -168.59299 -494.85362 0.00000 -262.48337 0.00000 DYNA PRESS> 0.00000 73.10102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.15975 247.46742 -649.62717 299.71425 AVER PROP> 21.50772 -399.77231 254.63135 2.38744 256.80430 AVER INTERN> 82.08662 109.66405 0.00000 37.01802 37.03228 AVER EXTERN> -168.02757 -481.25513 0.00000 -266.14546 0.00000 AVER PRESS> 0.00000 -171.20286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2180.00000 0.38234 8.84458 9.09173 10.71190 FLUC PROP> 0.64835 0.08398 8.62032 0.40761 210.03201 FLUC INTERN> 6.14425 7.65071 0.00000 5.18187 4.00191 FLUC EXTERN> 7.02343 6.29068 0.00000 2.26530 0.00000 FLUC PRESS> 0.00000 140.02134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.09114724E-05 3.09114724E-05 E AT STEP 0 : -399.78778 -399.78778 CORR. COEFFICIENT : 0.10625902 0.10625902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.36646 265.50986 -667.87631 321.56592 DYNA PROP> 21.17845 -402.24825 272.23777 0.11820 -109.65154 DYNA INTERN> 76.41330 114.37369 0.00000 31.32431 35.94238 DYNA EXTERN> -168.59299 -494.85362 0.00000 -262.48337 0.00000 DYNA PRESS> 0.00000 73.10102 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 -401.95966 240.84598 -642.80564 291.69485 DYNA PROP> 21.72208 -399.75933 247.98037 2.20033 319.76854 DYNA INTERN> 85.80775 118.15711 0.00000 39.88771 38.66915 DYNA EXTERN> -177.67707 -482.26115 0.00000 -265.38915 0.00000 DYNA PRESS> 0.00000 -213.17903 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 -402.41911 245.90593 -648.32504 297.82309 DYNA PROP> 20.47596 -399.74021 252.51334 2.67890 -263.33811 DYNA INTERN> 80.17721 114.67879 0.00000 36.84063 39.74207 DYNA EXTERN> -154.59943 -498.60022 0.00000 -266.56408 0.00000 DYNA PRESS> 0.00000 175.55874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.41911 245.90593 -648.32504 297.82309 DYNA PROP> 20.47596 -401.53453 252.51334 0.88458 -263.33811 DYNA INTERN> 80.17721 114.67879 0.00000 36.84063 39.74207 DYNA EXTERN> -154.59943 -498.60022 0.00000 -266.56408 0.00000 DYNA PRESS> 0.00000 175.55874 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 -402.02565 242.51850 -644.54416 293.72049 DYNA PROP> 21.41118 -399.87340 249.71699 2.15226 168.12162 DYNA INTERN> 83.47089 106.15098 0.00000 44.36430 39.55386 DYNA EXTERN> -165.45380 -484.28910 0.00000 -268.34129 0.00000 DYNA PRESS> 0.00000 -112.08108 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 -401.57561 254.11441 -655.69002 307.76459 DYNA PROP> 22.02949 -399.71867 261.29127 1.85694 272.67187 DYNA INTERN> 86.67656 116.50722 0.00000 40.61935 32.25895 DYNA EXTERN> -168.29824 -499.07489 0.00000 -264.37896 0.00000 DYNA PRESS> 0.00000 -181.78124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.57561 254.11441 -655.69002 307.76459 DYNA PROP> 22.02949 -400.41790 261.29127 1.15771 272.67187 DYNA INTERN> 86.67656 116.50722 0.00000 40.61935 32.25895 DYNA EXTERN> -168.29824 -499.07489 0.00000 -264.37896 0.00000 DYNA PRESS> 0.00000 -181.78124 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 -402.05141 255.76580 -657.81722 309.76464 DYNA PROP> 20.95412 -399.73805 262.36991 2.31337 86.82456 DYNA INTERN> 80.65615 105.10698 0.00000 34.95638 40.90200 DYNA EXTERN> -164.69939 -487.30570 0.00000 -267.43364 0.00000 DYNA PRESS> 0.00000 -57.88304 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 -402.09102 261.74383 -663.83485 317.00478 DYNA PROP> 21.08195 -399.74672 268.43099 2.34430 378.09194 DYNA INTERN> 81.45278 105.88152 0.00000 39.68496 33.97324 DYNA EXTERN> -182.55606 -472.84706 0.00000 -269.42423 0.00000 DYNA PRESS> 0.00000 -252.06130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.09102 261.74383 -663.83485 317.00478 DYNA PROP> 21.08195 -399.41254 268.43099 2.67848 378.09194 DYNA INTERN> 81.45278 105.88152 0.00000 39.68496 33.97324 DYNA EXTERN> -182.55606 -472.84706 0.00000 -269.42423 0.00000 DYNA PRESS> 0.00000 -252.06130 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 -402.24517 252.74953 -654.99471 306.11156 DYNA PROP> 20.41627 -399.74334 259.37448 2.50183 568.58876 DYNA INTERN> 72.73155 114.63025 0.00000 43.36503 33.22221 DYNA EXTERN> -172.65506 -480.43169 0.00000 -265.85699 0.00000 DYNA PRESS> 0.00000 -379.05917 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 -402.00494 256.90457 -658.90951 311.14383 DYNA PROP> 20.70150 -399.84333 263.83239 2.16161 -2.61991 DYNA INTERN> 78.95952 111.83470 0.00000 31.94695 35.82325 DYNA EXTERN> -168.20647 -482.30777 0.00000 -266.95970 0.00000 DYNA PRESS> 0.00000 1.74660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99007 OLD TEMPERATURE - 311.1438 NEW TEMPERATURE - 304.9968 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.0564682 VELOCITY : -1.74033869E-14 -3.72992130E-14 -9.58897975E-03 ANGULAR MOMENTUM : 2.9050046 -116.00676 5.92250695E-10 KINETIC ENERGY : 0.16169910 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.25360 251.65591 -658.90951 304.78704 DYNA PROP> 20.70150 -404.94326 258.58239 2.31034 -3.25390 DYNA INTERN> 78.95952 111.83470 0.00000 31.94695 35.82325 DYNA EXTERN> -168.20647 -482.30777 0.00000 -266.95970 0.00000 DYNA PRESS> 0.00000 2.16927 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 -406.44068 232.24869 -638.68937 281.28245 DYNA PROP> 21.83783 -405.01783 239.81403 1.42285 383.08612 DYNA INTERN> 84.12754 120.88163 0.00000 39.68203 37.36146 DYNA EXTERN> -173.41604 -479.47812 0.00000 -267.84787 0.00000 DYNA PRESS> 0.00000 -255.39075 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 -406.91869 246.40869 -653.32739 298.43200 DYNA PROP> 21.41254 -405.04408 253.50857 1.87461 468.01308 DYNA INTERN> 87.73668 106.34235 0.00000 42.14854 33.28083 DYNA EXTERN> -184.27197 -467.10546 0.00000 -271.45836 0.00000 DYNA PRESS> 0.00000 -312.00872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.09167 247.74482 -650.83648 300.05021 AVER PROP> 21.12561 -400.80256 254.61015 2.28911 254.95045 AVER INTERN> 81.02395 111.92968 0.00000 36.94731 37.15899 AVER EXTERN> -167.55594 -483.68692 0.00000 -266.65354 0.00000 AVER PRESS> 0.00000 -169.96696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2182.00000 2.11743 7.84886 7.76787 9.50596 FLUC PROP> 0.59667 2.10167 7.63398 0.36618 231.72582 FLUC INTERN> 6.08670 6.97911 0.00000 4.69512 3.97025 FLUC EXTERN> 7.09648 6.96986 0.00000 2.20670 0.00000 FLUC PRESS> 0.00000 154.48388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.03262701E-03 -5.03262701E-03 E AT STEP 0 : -398.28373 -398.28373 CORR. COEFFICIENT : -0.69125767 -0.69125767 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.91869 246.40869 -653.32739 298.43200 DYNA PROP> 21.41254 -403.60742 253.50857 3.31127 468.01308 DYNA INTERN> 87.73668 106.34235 0.00000 42.14854 33.28083 DYNA EXTERN> -184.27197 -467.10546 0.00000 -271.45836 0.00000 DYNA PRESS> 0.00000 -312.00872 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 -407.95673 253.34925 -661.30597 306.83788 DYNA PROP> 19.80460 -405.22929 259.73790 2.72743 504.14258 DYNA INTERN> 77.69016 116.29843 0.00000 31.36364 38.88466 DYNA EXTERN> -171.79111 -487.59824 0.00000 -266.15352 0.00000 DYNA PRESS> 0.00000 -336.09505 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 -406.97738 233.92794 -640.90532 283.31623 DYNA PROP> 22.11495 -405.28828 241.30854 1.68910 743.73267 DYNA INTERN> 95.05553 97.39212 0.00000 37.35271 45.15475 DYNA EXTERN> -171.67948 -475.03746 0.00000 -269.14349 0.00000 DYNA PRESS> 0.00000 -495.82178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.97738 233.92794 -640.90532 283.31623 DYNA PROP> 22.11495 -405.96059 241.30854 1.01679 743.73267 DYNA INTERN> 95.05553 97.39212 0.00000 37.35271 45.15475 DYNA EXTERN> -171.67948 -475.03746 0.00000 -269.14349 0.00000 DYNA PRESS> 0.00000 -495.82178 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 -407.83103 245.86240 -653.69344 297.77037 DYNA PROP> 20.89648 -405.20510 252.50598 2.62594 389.13292 DYNA INTERN> 83.32424 116.80893 0.00000 33.78368 33.21426 DYNA EXTERN> -177.32847 -477.12662 0.00000 -266.36946 0.00000 DYNA PRESS> 0.00000 -259.42195 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 -407.43086 246.21699 -653.64785 298.19982 DYNA PROP> 21.03840 -405.16644 253.30417 2.26442 287.88538 DYNA INTERN> 78.39677 103.53121 0.00000 33.53944 36.77455 DYNA EXTERN> -163.15792 -477.89197 0.00000 -264.83994 0.00000 DYNA PRESS> 0.00000 -191.92359 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.43086 246.21699 -653.64785 298.19982 DYNA PROP> 21.03840 -404.64908 253.30417 2.78178 287.88538 DYNA INTERN> 78.39677 103.53121 0.00000 33.53944 36.77455 DYNA EXTERN> -163.15792 -477.89197 0.00000 -264.83994 0.00000 DYNA PRESS> 0.00000 -191.92359 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 -407.69681 248.03298 -655.72979 300.39922 DYNA PROP> 20.91407 -405.00952 254.64461 2.68728 -152.69807 DYNA INTERN> 74.52154 118.45901 0.00000 34.40577 39.36356 DYNA EXTERN> -173.72644 -484.24106 0.00000 -264.51217 0.00000 DYNA PRESS> 0.00000 101.79871 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 -407.54173 254.31632 -661.85805 308.00913 DYNA PROP> 20.94294 -405.02920 261.07134 2.51253 82.87808 DYNA INTERN> 82.66996 113.26023 0.00000 32.31411 30.87431 DYNA EXTERN> -171.89223 -485.44272 0.00000 -263.64170 0.00000 DYNA PRESS> 0.00000 -55.25205 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.54173 254.31632 -661.85805 308.00913 DYNA PROP> 20.94294 -406.03285 261.07134 1.50889 82.87808 DYNA INTERN> 82.66996 113.26023 0.00000 32.31411 30.87431 DYNA EXTERN> -171.89223 -485.44272 0.00000 -263.64170 0.00000 DYNA PRESS> 0.00000 -55.25205 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 -407.33194 257.06495 -664.39689 311.33807 DYNA PROP> 20.73147 -405.16484 264.01212 2.16710 267.31855 DYNA INTERN> 82.37905 105.30073 0.00000 34.51143 30.57621 DYNA EXTERN> -171.48416 -480.83860 0.00000 -264.84156 0.00000 DYNA PRESS> 0.00000 -178.21237 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 -406.62753 230.67835 -637.30588 279.38057 DYNA PROP> 22.70685 -405.15687 238.32259 1.47065 333.49591 DYNA INTERN> 92.56951 112.85750 0.00000 32.83836 37.08406 DYNA EXTERN> -166.90306 -476.55083 0.00000 -269.20143 0.00000 DYNA PRESS> 0.00000 -222.33061 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62753 230.67835 -637.30588 279.38057 DYNA PROP> 22.70685 -402.03408 238.32259 4.59345 333.49591 DYNA INTERN> 92.56951 112.85750 0.00000 32.83836 37.08406 DYNA EXTERN> -166.90306 -476.55083 0.00000 -269.20143 0.00000 DYNA PRESS> 0.00000 -222.33061 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 -407.10676 231.02072 -638.12748 279.79522 DYNA PROP> 21.16125 -405.05146 238.08012 2.05530 670.09419 DYNA INTERN> 82.97024 115.37017 0.00000 39.78818 38.11081 DYNA EXTERN> -170.77909 -475.94002 0.00000 -267.64777 0.00000 DYNA PRESS> 0.00000 -446.72946 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 -407.48875 242.80941 -650.29816 294.07281 DYNA PROP> 20.49236 -405.11005 249.32860 2.37871 434.66871 DYNA INTERN> 84.25251 106.99316 0.00000 31.75469 38.80387 DYNA EXTERN> -167.42800 -479.45438 0.00000 -265.22000 0.00000 DYNA PRESS> 0.00000 -289.77914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.42600 244.48999 -651.91600 296.10821 AVER PROP> 21.07235 -405.13470 251.36335 2.29130 257.12044 AVER INTERN> 82.32020 110.11189 0.00000 34.69579 34.62011 AVER EXTERN> -169.90940 -477.17452 0.00000 -266.58008 0.00000 AVER PRESS> 0.00000 -171.41363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2184.00000 0.40322 9.03656 9.29919 10.94442 FLUC PROP> 0.67175 0.09182 8.79699 0.43054 281.70664 FLUC INTERN> 6.53545 6.86794 0.00000 4.26822 3.82884 FLUC EXTERN> 6.85948 5.94395 0.00000 2.03290 0.00000 FLUC PRESS> 0.00000 187.80443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.50206993E-04 1.50206993E-04 E AT STEP 0 : -405.20988 -405.20988 CORR. COEFFICIENT : 0.47224213 0.47224213 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.48875 242.80941 -650.29816 294.07281 DYNA PROP> 20.49236 -404.96944 249.32860 2.51931 434.66871 DYNA INTERN> 84.25251 106.99316 0.00000 31.75469 38.80387 DYNA EXTERN> -167.42800 -479.45438 0.00000 -265.22000 0.00000 DYNA PRESS> 0.00000 -289.77914 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 -407.21406 250.48589 -657.69995 303.37000 DYNA PROP> 20.95671 -405.04202 257.28993 2.17204 164.28698 DYNA INTERN> 84.79792 103.60982 0.00000 27.91760 38.43057 DYNA EXTERN> -169.77231 -479.98765 0.00000 -262.69591 0.00000 DYNA PRESS> 0.00000 -109.52465 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 -407.62862 249.78812 -657.41674 302.52491 DYNA PROP> 20.87183 -405.11591 256.29736 2.51271 238.38309 DYNA INTERN> 78.14226 108.10692 0.00000 34.04281 35.39774 DYNA EXTERN> -169.89149 -479.37316 0.00000 -263.84182 0.00000 DYNA PRESS> 0.00000 -158.92206 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.62862 249.78812 -657.41674 302.52491 DYNA PROP> 20.87183 -405.64660 256.29736 1.98202 238.38309 DYNA INTERN> 78.14226 108.10692 0.00000 34.04281 35.39774 DYNA EXTERN> -169.89149 -479.37316 0.00000 -263.84182 0.00000 DYNA PRESS> 0.00000 -158.92206 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 -407.58049 249.16483 -656.74532 301.77003 DYNA PROP> 20.26334 -405.06498 255.43631 2.51551 418.64551 DYNA INTERN> 82.65328 114.57966 0.00000 26.83132 32.48794 DYNA EXTERN> -176.97816 -470.58207 0.00000 -265.73729 0.00000 DYNA PRESS> 0.00000 -279.09701 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 -407.16238 244.87728 -652.03966 296.57726 DYNA PROP> 21.08789 -404.84243 251.67550 2.31996 47.55281 DYNA INTERN> 86.23966 117.59006 0.00000 30.50048 31.39564 DYNA EXTERN> -177.69257 -480.12814 0.00000 -259.94480 0.00000 DYNA PRESS> 0.00000 -31.70187 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.16238 244.87728 -652.03966 296.57726 DYNA PROP> 21.08789 -403.26543 251.67550 3.89695 47.55281 DYNA INTERN> 86.23966 117.59006 0.00000 30.50048 31.39564 DYNA EXTERN> -177.69257 -480.12814 0.00000 -259.94480 0.00000 DYNA PRESS> 0.00000 -31.70187 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 -407.90536 260.04528 -667.95064 314.94763 DYNA PROP> 20.35513 -405.00640 266.38370 2.89896 328.62785 DYNA INTERN> 80.74164 101.88311 0.00000 39.56016 36.63789 DYNA EXTERN> -178.26670 -481.92181 0.00000 -266.58493 0.00000 DYNA PRESS> 0.00000 -219.08524 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 -407.70433 245.39529 -653.09962 297.20464 DYNA PROP> 20.69073 -405.05176 251.90125 2.65257 452.84042 DYNA INTERN> 83.88314 107.56826 0.00000 39.95582 30.48160 DYNA EXTERN> -173.23951 -476.51100 0.00000 -265.23794 0.00000 DYNA PRESS> 0.00000 -301.89361 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.70433 245.39529 -653.09962 297.20464 DYNA PROP> 20.69073 -407.86039 251.90125 -0.15606 452.84042 DYNA INTERN> 83.88314 107.56826 0.00000 39.95582 30.48160 DYNA EXTERN> -173.23951 -476.51100 0.00000 -265.23794 0.00000 DYNA PRESS> 0.00000 -301.89361 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 -407.74796 259.14947 -666.89743 313.86269 DYNA PROP> 20.34992 -405.14690 265.53147 2.60106 145.09580 DYNA INTERN> 73.01940 104.54331 0.00000 24.48858 33.92325 DYNA EXTERN> -159.15312 -474.74577 0.00000 -268.97307 0.00000 DYNA PRESS> 0.00000 -96.73053 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 -407.70850 235.16914 -642.87764 284.81948 DYNA PROP> 20.16284 -405.12158 241.67710 2.58691 -158.45844 DYNA INTERN> 75.70302 102.37693 0.00000 38.44173 39.91512 DYNA EXTERN> -162.98359 -472.21218 0.00000 -264.11866 0.00000 DYNA PRESS> 0.00000 105.63896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.70850 235.16914 -642.87764 284.81948 DYNA PROP> 20.16284 -406.18894 241.67710 1.51956 -158.45844 DYNA INTERN> 75.70302 102.37693 0.00000 38.44173 39.91512 DYNA EXTERN> -162.98359 -472.21218 0.00000 -264.11866 0.00000 DYNA PRESS> 0.00000 105.63896 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 -407.15203 243.49126 -650.64328 294.89861 DYNA PROP> 21.63565 -405.13613 250.58727 2.01589 266.84046 DYNA INTERN> 75.89953 115.54961 0.00000 32.10921 37.44905 DYNA EXTERN> -168.51677 -479.27422 0.00000 -263.85969 0.00000 DYNA PRESS> 0.00000 -177.89364 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 -407.13017 238.66330 -645.79347 289.05135 DYNA PROP> 21.46419 -405.03222 245.56768 2.09795 151.73101 DYNA INTERN> 83.88138 108.64993 0.00000 34.33405 32.47510 DYNA EXTERN> -157.45618 -481.08815 0.00000 -266.58959 0.00000 DYNA PRESS> 0.00000 -101.15400 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.34677 245.48773 -652.83450 297.31659 AVER PROP> 20.91530 -405.09297 252.25242 2.25379 245.05533 AVER INTERN> 81.06399 109.99693 0.00000 33.94666 35.90919 AVER EXTERN> -170.94714 -477.71165 0.00000 -265.09248 0.00000 AVER PRESS> 0.00000 -163.37022 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2186.00000 0.37279 8.47651 8.70401 10.26612 FLUC PROP> 0.64379 0.08624 8.24294 0.39798 266.75275 FLUC INTERN> 6.36239 6.84427 0.00000 4.60700 3.91836 FLUC EXTERN> 6.34415 5.75487 0.00000 2.32369 0.00000 FLUC PRESS> 0.00000 177.83516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.36292139E-05 -7.36292139E-05 E AT STEP 0 : -405.05612 -405.05612 CORR. COEFFICIENT : -0.24645365 -0.24645365 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13017 238.66330 -645.79347 289.05135 DYNA PROP> 21.46419 -407.05480 245.56768 0.07537 151.73101 DYNA INTERN> 83.88138 108.64993 0.00000 34.33405 32.47510 DYNA EXTERN> -157.45618 -481.08815 0.00000 -266.58959 0.00000 DYNA PRESS> 0.00000 -101.15400 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 -407.16317 245.11859 -652.28176 296.86953 DYNA PROP> 20.77314 -404.99351 251.80319 2.16966 -273.46026 DYNA INTERN> 65.25258 111.29863 0.00000 35.03679 40.84405 DYNA EXTERN> -157.29413 -481.50781 0.00000 -265.91188 0.00000 DYNA PRESS> 0.00000 182.30684 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 -407.21381 232.30742 -639.52124 281.35358 DYNA PROP> 21.11055 -404.93211 238.92189 2.28170 291.22121 DYNA INTERN> 85.74903 108.82895 0.00000 37.96726 34.55070 DYNA EXTERN> -170.87242 -469.57394 0.00000 -266.17082 0.00000 DYNA PRESS> 0.00000 -194.14747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21381 232.30742 -639.52124 281.35358 DYNA PROP> 21.11055 -405.91325 238.92189 1.30056 291.22121 DYNA INTERN> 85.74903 108.82895 0.00000 37.96726 34.55070 DYNA EXTERN> -170.87242 -469.57394 0.00000 -266.17082 0.00000 DYNA PRESS> 0.00000 -194.14747 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 -406.75519 225.20670 -631.96189 272.75371 DYNA PROP> 20.73895 -404.91607 232.03235 1.83911 -137.95520 DYNA INTERN> 77.14096 112.09601 0.00000 37.55184 39.96511 DYNA EXTERN> -164.29723 -471.45470 0.00000 -262.96388 0.00000 DYNA PRESS> 0.00000 91.97014 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 -407.36092 250.27034 -657.63125 303.10893 DYNA PROP> 20.31837 -404.91437 256.56813 2.44654 343.08749 DYNA INTERN> 79.22852 103.93993 0.00000 37.89901 36.40002 DYNA EXTERN> -171.42397 -479.01263 0.00000 -264.66213 0.00000 DYNA PRESS> 0.00000 -228.72499 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.36092 250.27034 -657.63125 303.10893 DYNA PROP> 20.31837 -406.10688 256.56813 1.25404 343.08749 DYNA INTERN> 79.22852 103.93993 0.00000 37.89901 36.40002 DYNA EXTERN> -171.42397 -479.01263 0.00000 -264.66213 0.00000 DYNA PRESS> 0.00000 -228.72499 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 -407.46417 245.40188 -652.86605 297.21262 DYNA PROP> 19.94518 -405.02395 251.62370 2.44022 740.14533 DYNA INTERN> 79.88727 113.98186 0.00000 28.90880 40.92568 DYNA EXTERN> -181.42802 -465.80108 0.00000 -269.34055 0.00000 DYNA PRESS> 0.00000 -493.43022 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 -407.20836 234.60943 -641.81778 284.14160 DYNA PROP> 20.06791 -404.93742 241.08192 2.27094 699.46790 DYNA INTERN> 89.69946 106.33433 0.00000 28.42328 36.50852 DYNA EXTERN> -156.42308 -481.99550 0.00000 -264.36479 0.00000 DYNA PRESS> 0.00000 -466.31193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.20836 234.60943 -641.81778 284.14160 DYNA PROP> 20.06791 -404.24757 241.08192 2.96079 699.46790 DYNA INTERN> 89.69946 106.33433 0.00000 28.42328 36.50852 DYNA EXTERN> -156.42308 -481.99550 0.00000 -264.36479 0.00000 DYNA PRESS> 0.00000 -466.31193 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 -406.92299 244.29614 -651.21914 295.87343 DYNA PROP> 20.49971 -405.06910 251.05869 1.85389 713.09521 DYNA INTERN> 77.28108 117.61510 0.00000 26.71464 42.98316 DYNA EXTERN> -175.18444 -471.09605 0.00000 -269.53263 0.00000 DYNA PRESS> 0.00000 -475.39681 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 -407.15042 240.91427 -648.06468 291.77755 DYNA PROP> 20.37456 -404.84131 247.46965 2.30911 138.89877 DYNA INTERN> 78.63378 115.38276 0.00000 26.37169 36.94670 DYNA EXTERN> -171.70801 -468.93107 0.00000 -264.76054 0.00000 DYNA PRESS> 0.00000 -92.59918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.15042 240.91427 -648.06468 291.77755 DYNA PROP> 20.37456 -402.36162 247.46965 4.78880 138.89877 DYNA INTERN> 78.63378 115.38276 0.00000 26.37169 36.94670 DYNA EXTERN> -171.70801 -468.93107 0.00000 -264.76054 0.00000 DYNA PRESS> 0.00000 -92.59918 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 -407.01338 241.63681 -648.65020 292.65265 DYNA PROP> 20.34604 -404.90403 248.31919 2.10935 -430.43399 DYNA INTERN> 78.26683 99.36103 0.00000 33.98190 35.91978 DYNA EXTERN> -140.03296 -490.42899 0.00000 -265.71778 0.00000 DYNA PRESS> 0.00000 286.95599 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 -406.90194 235.30649 -642.20843 284.98583 DYNA PROP> 20.74270 -404.70397 242.24333 2.19797 167.20374 DYNA INTERN> 78.78845 121.48894 0.00000 33.18765 30.42748 DYNA EXTERN> -165.47870 -474.60734 0.00000 -266.01492 0.00000 DYNA PRESS> 0.00000 -111.46916 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.13451 241.51234 -648.64685 292.50190 AVER PROP> 20.60792 -404.94532 248.07796 2.18919 255.14108 AVER INTERN> 79.27971 110.76027 0.00000 32.04416 36.26317 AVER EXTERN> -167.41624 -473.51562 0.00000 -266.06230 0.00000 AVER PRESS> 0.00000 -170.09405 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2188.00000 0.35141 8.96157 9.18302 10.85359 FLUC PROP> 0.62573 0.08308 8.75560 0.37604 272.71082 FLUC INTERN> 6.55260 7.63817 0.00000 3.35861 3.90787 FLUC EXTERN> 6.94501 6.04056 0.00000 2.14726 0.00000 FLUC PRESS> 0.00000 181.80721 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.63229959E-05 9.63229959E-05 E AT STEP 0 : -404.99353 -404.99353 CORR. COEFFICIENT : 0.33467766 0.33467766 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90194 235.30649 -642.20843 284.98583 DYNA PROP> 20.74270 -404.61691 242.24333 2.28503 167.20374 DYNA INTERN> 78.78845 121.48894 0.00000 33.18765 30.42748 DYNA EXTERN> -165.47870 -474.60734 0.00000 -266.01492 0.00000 DYNA PRESS> 0.00000 -111.46916 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 -406.27995 231.33059 -637.61054 280.17051 DYNA PROP> 22.02428 -404.56761 238.60441 1.71233 97.96731 DYNA INTERN> 88.53468 98.92572 0.00000 37.77859 38.92099 DYNA EXTERN> -168.95883 -475.04097 0.00000 -257.77073 0.00000 DYNA PRESS> 0.00000 -65.31154 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 -406.54896 233.25168 -639.80065 282.49720 DYNA PROP> 21.31538 -404.68937 240.32094 1.85960 63.92275 DYNA INTERN> 83.41470 109.95484 0.00000 30.58124 40.59678 DYNA EXTERN> -175.41156 -469.70985 0.00000 -259.22679 0.00000 DYNA PRESS> 0.00000 -42.61517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54896 233.25168 -639.80065 282.49720 DYNA PROP> 21.31538 -404.57048 240.32094 1.97848 63.92275 DYNA INTERN> 83.41470 109.95484 0.00000 30.58124 40.59678 DYNA EXTERN> -175.41156 -469.70985 0.00000 -259.22679 0.00000 DYNA PRESS> 0.00000 -42.61517 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 -406.41006 235.84589 -642.25595 285.63912 DYNA PROP> 21.82827 -405.00539 243.35836 1.40466 606.45110 DYNA INTERN> 91.35887 113.24071 0.00000 33.09507 34.73329 DYNA EXTERN> -175.25456 -480.47619 0.00000 -258.95314 0.00000 DYNA PRESS> 0.00000 -404.30074 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 -406.65875 243.42678 -650.08553 294.82052 DYNA PROP> 20.80584 -404.81690 250.44031 1.84185 97.42518 DYNA INTERN> 76.57927 111.09940 0.00000 29.66844 40.20172 DYNA EXTERN> -163.22967 -482.48543 0.00000 -261.91925 0.00000 DYNA PRESS> 0.00000 -64.95012 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65875 243.42678 -650.08553 294.82052 DYNA PROP> 20.80584 -404.23791 250.44031 2.42084 97.42518 DYNA INTERN> 76.57927 111.09940 0.00000 29.66844 40.20172 DYNA EXTERN> -163.22967 -482.48543 0.00000 -261.91925 0.00000 DYNA PRESS> 0.00000 -64.95012 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 -406.85990 241.81959 -648.67949 292.87401 DYNA PROP> 20.83746 -404.78321 248.69783 2.07669 431.55254 DYNA INTERN> 87.56022 114.39883 0.00000 29.79315 32.28155 DYNA EXTERN> -164.84195 -481.71265 0.00000 -266.15865 0.00000 DYNA PRESS> 0.00000 -287.70169 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 -406.78940 250.24363 -657.03303 303.07659 DYNA PROP> 21.00280 -404.93448 257.21760 1.85492 55.51603 DYNA INTERN> 74.68709 104.52953 0.00000 30.44934 40.37670 DYNA EXTERN> -163.50502 -480.44880 0.00000 -263.12186 0.00000 DYNA PRESS> 0.00000 -37.01069 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78940 250.24363 -657.03303 303.07659 DYNA PROP> 21.00280 -404.97227 257.21760 1.81712 55.51603 DYNA INTERN> 74.68709 104.52953 0.00000 30.44934 40.37670 DYNA EXTERN> -163.50502 -480.44880 0.00000 -263.12186 0.00000 DYNA PRESS> 0.00000 -37.01069 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 -406.95882 235.89025 -642.84907 285.69284 DYNA PROP> 20.76859 -404.83583 242.60400 2.12298 288.18631 DYNA INTERN> 87.20332 108.11219 0.00000 31.69828 40.52012 DYNA EXTERN> -178.15460 -469.02428 0.00000 -263.20409 0.00000 DYNA PRESS> 0.00000 -192.12421 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 -407.43789 244.86203 -652.29992 296.55880 DYNA PROP> 20.22483 -405.04000 251.09125 2.39789 76.73560 DYNA INTERN> 81.05510 99.87494 0.00000 36.98977 33.75531 DYNA EXTERN> -167.61284 -469.61306 0.00000 -266.74913 0.00000 DYNA PRESS> 0.00000 -51.15706 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.43789 244.86203 -652.29992 296.55880 DYNA PROP> 20.22483 -404.50083 251.09125 2.93705 76.73560 DYNA INTERN> 81.05510 99.87494 0.00000 36.98977 33.75531 DYNA EXTERN> -167.61284 -469.61306 0.00000 -266.74913 0.00000 DYNA PRESS> 0.00000 -51.15706 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 -406.84758 233.42386 -640.27144 282.70572 DYNA PROP> 21.17365 -404.97984 240.44941 1.86774 137.86851 DYNA INTERN> 78.46843 111.20948 0.00000 36.08631 39.83766 DYNA EXTERN> -171.65651 -464.86111 0.00000 -269.35570 0.00000 DYNA PRESS> 0.00000 -91.91234 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 -406.53287 233.96216 -640.49503 283.35768 DYNA PROP> 21.32006 -405.01500 241.43679 1.51787 448.24113 DYNA INTERN> 76.55939 122.27621 0.00000 35.23893 32.50747 DYNA EXTERN> -178.90024 -460.79911 0.00000 -267.37768 0.00000 DYNA PRESS> 0.00000 -298.82742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.06033 242.70643 -649.76676 293.94809 AVER PROP> 20.78393 -404.83019 249.39823 2.23014 257.56234 AVER INTERN> 79.90022 109.11067 0.00000 32.60877 37.30112 AVER EXTERN> -170.74259 -474.20560 0.00000 -263.73936 0.00000 AVER PRESS> 0.00000 -171.70822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2190.00000 0.39955 8.77742 9.05170 10.63056 FLUC PROP> 0.64923 0.15320 8.53507 0.41094 255.20155 FLUC INTERN> 6.43596 6.70791 0.00000 3.10798 4.33052 FLUC EXTERN> 7.72230 6.35433 0.00000 3.94284 0.00000 FLUC PRESS> 0.00000 170.13437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.11386436E-04 -4.11386436E-04 E AT STEP 0 : -404.62429 -404.62429 CORR. COEFFICIENT : -0.77519798 -0.77519798 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53287 233.96216 -640.49503 283.35768 DYNA PROP> 21.32006 -404.53116 241.43679 2.00171 448.24113 DYNA INTERN> 76.55939 122.27621 0.00000 35.23893 32.50747 DYNA EXTERN> -178.90024 -460.79911 0.00000 -267.37768 0.00000 DYNA PRESS> 0.00000 -298.82742 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 -407.02288 243.95420 -650.97708 295.45930 DYNA PROP> 20.74052 -404.93280 250.83989 2.09008 633.17758 DYNA INTERN> 84.95252 114.65511 0.00000 33.48577 36.47221 DYNA EXTERN> -178.98200 -478.19175 0.00000 -263.36893 0.00000 DYNA PRESS> 0.00000 -422.11839 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 -406.87177 250.39764 -657.26941 303.26311 DYNA PROP> 20.53807 -404.71443 257.34647 2.15734 93.44653 DYNA INTERN> 79.94824 106.73249 0.00000 43.43786 38.61509 DYNA EXTERN> -179.95490 -487.17422 0.00000 -258.87398 0.00000 DYNA PRESS> 0.00000 -62.29769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87177 250.39764 -657.26941 303.26311 DYNA PROP> 20.53807 -403.59072 257.34647 3.28105 93.44653 DYNA INTERN> 79.94824 106.73249 0.00000 43.43786 38.61509 DYNA EXTERN> -179.95490 -487.17422 0.00000 -258.87398 0.00000 DYNA PRESS> 0.00000 -62.29769 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 -406.59564 241.04597 -647.64162 291.93707 DYNA PROP> 21.13838 -404.69361 248.16378 1.90203 48.98536 DYNA INTERN> 75.36380 112.88514 0.00000 40.43468 47.00243 DYNA EXTERN> -176.11673 -489.31671 0.00000 -257.89423 0.00000 DYNA PRESS> 0.00000 -32.65690 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 -406.84783 246.86099 -653.70882 298.97978 DYNA PROP> 20.40849 -404.67142 253.59869 2.17641 123.58989 DYNA INTERN> 73.73559 127.70087 0.00000 30.25091 35.85617 DYNA EXTERN> -177.44513 -485.93756 0.00000 -257.86966 0.00000 DYNA PRESS> 0.00000 -82.39326 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.84783 246.86099 -653.70882 298.97978 DYNA PROP> 20.40849 -404.47244 253.59869 2.37539 123.58989 DYNA INTERN> 73.73559 127.70087 0.00000 30.25091 35.85617 DYNA EXTERN> -177.44513 -485.93756 0.00000 -257.86966 0.00000 DYNA PRESS> 0.00000 -82.39326 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 -406.52688 245.45577 -651.98265 297.27789 DYNA PROP> 21.01848 -404.46250 252.44679 2.06438 226.22224 DYNA INTERN> 66.95568 112.46609 0.00000 43.41401 38.24692 DYNA EXTERN> -171.82132 -481.83247 0.00000 -259.41156 0.00000 DYNA PRESS> 0.00000 -150.81483 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 -406.47164 237.28465 -643.75628 287.38163 DYNA PROP> 21.45989 -404.53786 244.36972 1.93378 718.62239 DYNA INTERN> 85.92738 121.99084 0.00000 33.67287 30.54327 DYNA EXTERN> -173.05789 -480.67963 0.00000 -262.15313 0.00000 DYNA PRESS> 0.00000 -479.08159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.47164 237.28465 -643.75628 287.38163 DYNA PROP> 21.45989 -403.99600 244.36972 2.47563 718.62239 DYNA INTERN> 85.92738 121.99084 0.00000 33.67287 30.54327 DYNA EXTERN> -173.05789 -480.67963 0.00000 -262.15313 0.00000 DYNA PRESS> 0.00000 -479.08159 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 -406.51807 231.98794 -638.50601 280.96665 DYNA PROP> 20.86504 -404.62772 239.07701 1.89035 628.74000 DYNA INTERN> 91.18506 110.55240 0.00000 37.31351 36.68924 DYNA EXTERN> -171.75176 -477.92174 0.00000 -264.57272 0.00000 DYNA PRESS> 0.00000 -419.16000 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 -407.52679 264.83675 -672.36353 320.75069 DYNA PROP> 20.25082 -404.74768 271.18581 2.77911 283.08904 DYNA INTERN> 72.42941 99.97610 0.00000 33.46161 38.27894 DYNA EXTERN> -176.16196 -472.95350 0.00000 -267.39414 0.00000 DYNA PRESS> 0.00000 -188.72603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.52679 264.83675 -672.36353 320.75069 DYNA PROP> 20.25082 -405.08496 271.18581 2.44183 283.08904 DYNA INTERN> 72.42941 99.97610 0.00000 33.46161 38.27894 DYNA EXTERN> -176.16196 -472.95350 0.00000 -267.39414 0.00000 DYNA PRESS> 0.00000 -188.72603 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 -406.97507 243.58169 -650.55676 295.00814 DYNA PROP> 20.89258 -404.72865 250.41127 2.24642 -143.07333 DYNA INTERN> 71.40096 121.99905 0.00000 29.26062 35.66964 DYNA EXTERN> -172.50438 -468.87590 0.00000 -267.50675 0.00000 DYNA PRESS> 0.00000 95.38222 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 -407.16563 249.32357 -656.48919 301.96227 DYNA PROP> 21.10203 -404.73807 256.16544 2.42756 258.07027 DYNA INTERN> 79.03816 107.27420 0.00000 35.12344 39.32659 DYNA EXTERN> -178.99867 -469.35768 0.00000 -268.89524 0.00000 DYNA PRESS> 0.00000 -172.04685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.96292 244.36740 -651.33031 295.95973 AVER PROP> 20.75674 -404.69949 251.15565 2.26343 254.05781 AVER INTERN> 78.87534 110.86823 0.00000 36.11657 36.88293 AVER EXTERN> -173.58404 -477.64125 0.00000 -262.84810 0.00000 AVER PRESS> 0.00000 -169.37188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2192.00000 0.35540 8.68247 8.85099 10.51557 FLUC PROP> 0.59191 0.14729 8.50331 0.35293 253.99298 FLUC INTERN> 5.82736 7.01109 0.00000 4.69470 3.86695 FLUC EXTERN> 6.37741 9.22048 0.00000 4.38047 0.00000 FLUC PRESS> 0.00000 169.32865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.71356349E-05 8.71356349E-05 E AT STEP 0 : -404.74310 -404.74310 CORR. COEFFICIENT : 0.17078318 0.17078318 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.16563 249.32357 -656.48919 301.96227 DYNA PROP> 21.10203 -404.60121 256.16544 2.56442 258.07027 DYNA INTERN> 79.03816 107.27420 0.00000 35.12344 39.32659 DYNA EXTERN> -178.99867 -469.35768 0.00000 -268.89524 0.00000 DYNA PRESS> 0.00000 -172.04685 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 -407.25849 264.25669 -671.51518 320.04817 DYNA PROP> 20.93989 -404.73536 271.12134 2.52313 -40.39631 DYNA INTERN> 82.01993 103.37462 0.00000 29.19333 29.37958 DYNA EXTERN> -167.83427 -483.65985 0.00000 -263.98851 0.00000 DYNA PRESS> 0.00000 26.93087 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 -406.90823 237.54486 -644.45309 287.69678 DYNA PROP> 21.07635 -404.71363 244.41075 2.19460 154.20588 DYNA INTERN> 83.06806 106.92623 0.00000 38.51535 35.93955 DYNA EXTERN> -164.94601 -482.03501 0.00000 -261.92127 0.00000 DYNA PRESS> 0.00000 -102.80392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90823 237.54486 -644.45309 287.69678 DYNA PROP> 21.07635 -403.61826 244.41075 3.28996 154.20588 DYNA INTERN> 83.06806 106.92623 0.00000 38.51535 35.93955 DYNA EXTERN> -164.94601 -482.03501 0.00000 -261.92127 0.00000 DYNA PRESS> 0.00000 -102.80392 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 -406.83473 242.28954 -649.12427 293.44318 DYNA PROP> 20.50735 -404.47486 249.30513 2.35987 350.31859 DYNA INTERN> 83.68738 95.12796 0.00000 36.69236 37.31648 DYNA EXTERN> -165.86953 -477.86926 0.00000 -258.20966 0.00000 DYNA PRESS> 0.00000 -233.54572 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 -406.50476 239.86220 -646.36696 290.50337 DYNA PROP> 21.89093 -404.69147 247.52100 1.81330 410.36033 DYNA INTERN> 91.45588 112.32976 0.00000 28.57487 40.44603 DYNA EXTERN> -182.02579 -478.92292 0.00000 -258.22479 0.00000 DYNA PRESS> 0.00000 -273.57355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50476 239.86220 -646.36696 290.50337 DYNA PROP> 21.89093 -405.75331 247.52100 0.75145 410.36033 DYNA INTERN> 91.45588 112.32976 0.00000 28.57487 40.44603 DYNA EXTERN> -182.02579 -478.92292 0.00000 -258.22479 0.00000 DYNA PRESS> 0.00000 -273.57355 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 -406.86639 238.50133 -645.36772 288.85518 DYNA PROP> 21.22142 -404.60322 245.79806 2.26317 297.85810 DYNA INTERN> 79.49782 106.93294 0.00000 42.01151 38.05495 DYNA EXTERN> -180.62530 -472.73251 0.00000 -258.50713 0.00000 DYNA PRESS> 0.00000 -198.57207 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 -407.04779 234.37361 -641.42140 283.85599 DYNA PROP> 21.13079 -404.71306 241.67432 2.33472 455.55195 DYNA INTERN> 83.49717 120.08487 0.00000 42.22839 30.33570 DYNA EXTERN> -181.79819 -472.06597 0.00000 -263.70337 0.00000 DYNA PRESS> 0.00000 -303.70130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.04779 234.37361 -641.42140 283.85599 DYNA PROP> 21.13079 -405.47698 241.67432 1.57081 455.55195 DYNA INTERN> 83.49717 120.08487 0.00000 42.22839 30.33570 DYNA EXTERN> -181.79819 -472.06597 0.00000 -263.70337 0.00000 DYNA PRESS> 0.00000 -303.70130 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 -407.48431 242.59747 -650.08178 293.81613 DYNA PROP> 21.37644 -404.80098 249.44747 2.68333 -288.31020 DYNA INTERN> 86.74042 93.90206 0.00000 39.00001 29.92055 DYNA EXTERN> -154.22158 -481.05539 0.00000 -264.36785 0.00000 DYNA PRESS> 0.00000 192.20680 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 -407.24770 250.86191 -658.10961 303.82540 DYNA PROP> 21.61701 -404.91304 258.02339 2.33466 361.43271 DYNA INTERN> 83.12797 106.46979 0.00000 35.49047 32.74517 DYNA EXTERN> -179.17623 -466.48712 0.00000 -270.27966 0.00000 DYNA PRESS> 0.00000 -240.95514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24770 250.86191 -658.10961 303.82540 DYNA PROP> 21.61701 -403.15526 258.02339 4.09244 361.43271 DYNA INTERN> 83.12797 106.46979 0.00000 35.49047 32.74517 DYNA EXTERN> -179.17623 -466.48712 0.00000 -270.27966 0.00000 DYNA PRESS> 0.00000 -240.95514 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 -407.18210 257.42053 -664.60263 311.76872 DYNA PROP> 20.99950 -404.80168 264.40003 2.38042 639.67251 DYNA INTERN> 90.42514 105.94706 0.00000 29.15961 29.77047 DYNA EXTERN> -174.51291 -479.00300 0.00000 -266.38901 0.00000 DYNA PRESS> 0.00000 -426.44834 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 -407.24085 253.53385 -660.77470 307.06146 DYNA PROP> 19.78518 -404.65873 260.10131 2.58212 145.12614 DYNA INTERN> 75.77120 117.60662 0.00000 31.28089 30.26931 DYNA EXTERN> -177.98923 -475.91281 0.00000 -261.80068 0.00000 DYNA PRESS> 0.00000 -96.75076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.04951 243.67575 -650.72526 295.12206 AVER PROP> 21.19414 -404.69488 250.74133 2.35462 234.58611 AVER INTERN> 81.66848 109.21113 0.00000 36.11378 34.09559 AVER EXTERN> -171.32574 -477.66102 0.00000 -262.82748 0.00000 AVER PRESS> 0.00000 -156.39074 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2194.00000 0.33454 8.60362 8.75320 10.42007 FLUC PROP> 0.53797 0.12132 8.43102 0.34361 264.34997 FLUC INTERN> 5.98774 7.21606 0.00000 4.78018 3.76268 FLUC EXTERN> 7.15647 6.96308 0.00000 3.80150 0.00000 FLUC PRESS> 0.00000 176.23331 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12540619E-04 -1.12540619E-04 E AT STEP 0 : -404.63856 -404.63856 CORR. COEFFICIENT : -0.26778044 -0.26778044 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24085 253.53385 -660.77470 307.06146 DYNA PROP> 19.78518 -406.82004 260.10131 0.42080 145.12614 DYNA INTERN> 75.77120 117.60662 0.00000 31.28089 30.26931 DYNA EXTERN> -177.98923 -475.91281 0.00000 -261.80068 0.00000 DYNA PRESS> 0.00000 -96.75076 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 -406.82465 255.45994 -662.28458 309.39420 DYNA PROP> 20.86607 -404.68870 262.56329 2.13594 459.23890 DYNA INTERN> 77.96571 107.34533 0.00000 30.02219 39.84470 DYNA EXTERN> -178.84395 -472.20460 0.00000 -266.41397 0.00000 DYNA PRESS> 0.00000 -306.15927 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 -406.88261 238.78457 -645.66718 289.19822 DYNA PROP> 21.30521 -404.89187 246.04517 1.99074 106.48390 DYNA INTERN> 81.06957 111.80546 0.00000 34.06316 32.74542 DYNA EXTERN> -168.01685 -468.49140 0.00000 -268.84252 0.00000 DYNA PRESS> 0.00000 -70.98927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.88261 238.78457 -645.66718 289.19822 DYNA PROP> 21.30521 -403.23872 246.04517 3.64389 106.48390 DYNA INTERN> 81.06957 111.80546 0.00000 34.06316 32.74542 DYNA EXTERN> -168.01685 -468.49140 0.00000 -268.84252 0.00000 DYNA PRESS> 0.00000 -70.98927 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 -407.44180 256.55634 -663.99814 310.72208 DYNA PROP> 20.36047 -404.83618 263.47258 2.60563 30.80026 DYNA INTERN> 75.10602 107.42466 0.00000 30.30773 36.54878 DYNA EXTERN> -173.99758 -472.82272 0.00000 -266.56503 0.00000 DYNA PRESS> 0.00000 -20.53351 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 -407.28038 255.89738 -663.17776 309.92399 DYNA PROP> 21.16922 -404.77323 262.83497 2.50715 263.09199 DYNA INTERN> 90.34923 97.86270 0.00000 34.77103 30.18867 DYNA EXTERN> -171.10922 -478.27949 0.00000 -266.96068 0.00000 DYNA PRESS> 0.00000 -175.39466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28038 255.89738 -663.17776 309.92399 DYNA PROP> 21.16922 -403.69765 262.83497 3.58273 263.09199 DYNA INTERN> 90.34923 97.86270 0.00000 34.77103 30.18867 DYNA EXTERN> -171.10922 -478.27949 0.00000 -266.96068 0.00000 DYNA PRESS> 0.00000 -175.39466 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 -406.96451 243.56434 -650.52885 294.98713 DYNA PROP> 21.99539 -404.75095 250.91489 2.21356 617.26300 DYNA INTERN> 92.03418 104.13607 0.00000 29.24889 37.42572 DYNA EXTERN> -169.80759 -481.48884 0.00000 -262.07728 0.00000 DYNA PRESS> 0.00000 -411.50866 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 -407.60140 260.67161 -668.27302 315.70619 DYNA PROP> 20.91870 -404.68726 267.45034 2.91414 506.05280 DYNA INTERN> 78.42606 97.91056 0.00000 33.19328 34.55505 DYNA EXTERN> -175.61038 -475.08673 0.00000 -261.66086 0.00000 DYNA PRESS> 0.00000 -337.36853 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.60140 260.67161 -668.27302 315.70619 DYNA PROP> 20.91870 -407.17925 267.45034 0.42215 506.05280 DYNA INTERN> 78.42606 97.91056 0.00000 33.19328 34.55505 DYNA EXTERN> -175.61038 -475.08673 0.00000 -261.66086 0.00000 DYNA PRESS> 0.00000 -337.36853 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 -406.66135 225.18930 -631.85065 272.73264 DYNA PROP> 22.25945 -404.66875 232.82938 1.99260 343.43067 DYNA INTERN> 90.44170 104.22014 0.00000 41.41713 35.40208 DYNA EXTERN> -170.14812 -471.26695 0.00000 -261.91663 0.00000 DYNA PRESS> 0.00000 -228.95378 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 -407.19092 247.20948 -654.40039 299.40185 DYNA PROP> 20.84619 -404.62770 254.20724 2.56321 45.56675 DYNA INTERN> 79.80194 102.55907 0.00000 37.62442 41.29611 DYNA EXTERN> -173.05635 -479.49225 0.00000 -263.13333 0.00000 DYNA PRESS> 0.00000 -30.37784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.19092 247.20948 -654.40039 299.40185 DYNA PROP> 20.84619 -406.33708 254.20724 0.85384 45.56675 DYNA INTERN> 79.80194 102.55907 0.00000 37.62442 41.29611 DYNA EXTERN> -173.05635 -479.49225 0.00000 -263.13333 0.00000 DYNA PRESS> 0.00000 -30.37784 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 -406.46012 240.70048 -647.16060 291.51863 DYNA PROP> 21.82364 -404.66476 248.49535 1.79536 122.30289 DYNA INTERN> 79.31792 128.76285 0.00000 33.43913 32.28736 DYNA EXTERN> -179.34936 -480.41128 0.00000 -261.20721 0.00000 DYNA PRESS> 0.00000 -81.53526 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 -407.08996 232.87142 -639.96138 282.03665 DYNA PROP> 20.82900 -404.50513 239.91723 2.58483 489.65443 DYNA INTERN> 81.36932 113.52478 0.00000 43.85479 37.77650 DYNA EXTERN> -176.90687 -479.97064 0.00000 -259.60927 0.00000 DYNA PRESS> 0.00000 -326.43629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.07229 246.13518 -653.20746 298.10073 AVER PROP> 21.14076 -404.69859 253.25478 2.37370 246.69376 AVER INTERN> 81.31940 110.27534 0.00000 32.57854 36.15092 AVER EXTERN> -172.42865 -477.17715 0.00000 -263.92586 0.00000 AVER PRESS> 0.00000 -164.46251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2196.00000 0.34820 8.52504 8.73621 10.32490 FLUC PROP> 0.58499 0.11317 8.35151 0.36657 270.90992 FLUC INTERN> 6.31979 6.93185 0.00000 4.11617 3.81512 FLUC EXTERN> 4.98067 6.17593 0.00000 2.87878 0.00000 FLUC PRESS> 0.00000 180.60661 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.29097132E-04 2.29097132E-04 E AT STEP 0 : -404.81326 -404.81326 CORR. COEFFICIENT : 0.58440336 0.58440336 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08996 232.87142 -639.96138 282.03665 DYNA PROP> 20.82900 -404.39667 239.91723 2.69329 489.65443 DYNA INTERN> 81.36932 113.52478 0.00000 43.85479 37.77650 DYNA EXTERN> -176.90687 -479.97064 0.00000 -259.60927 0.00000 DYNA PRESS> 0.00000 -326.43629 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 -406.62567 243.68352 -650.30919 295.13147 DYNA PROP> 21.87594 -404.76254 251.19496 1.86313 198.44932 DYNA INTERN> 85.10621 101.94571 0.00000 44.53628 35.98319 DYNA EXTERN> -177.13807 -474.26354 0.00000 -266.47897 0.00000 DYNA PRESS> 0.00000 -132.29954 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 -408.13834 262.05340 -670.19174 317.37971 DYNA PROP> 19.95988 -404.71823 268.16502 3.42011 205.06027 DYNA INTERN> 72.96463 89.10323 0.00000 50.21478 37.85656 DYNA EXTERN> -172.36253 -481.17368 0.00000 -266.79473 0.00000 DYNA PRESS> 0.00000 -136.70684 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> 1098200 2196.40000 -408.13834 262.05340 -670.19174 317.37971 DYNA PROP> 19.95988 -405.27325 268.16502 2.86510 205.06027 DYNA INTERN> 72.96463 89.10323 0.00000 50.21478 37.85656 DYNA EXTERN> -172.36253 -481.17368 0.00000 -266.79473 0.00000 DYNA PRESS> 0.00000 -136.70684 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 -406.89269 240.74205 -647.63474 291.56898 DYNA PROP> 21.57182 -404.63561 247.95968 2.25708 -24.79473 DYNA INTERN> 83.39669 106.02387 0.00000 37.69191 32.87523 DYNA EXTERN> -165.79442 -481.28055 0.00000 -260.54747 0.00000 DYNA PRESS> 0.00000 16.52982 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 -406.52439 232.01607 -638.54047 281.00072 DYNA PROP> 22.39629 -404.79147 239.66417 1.73292 756.00445 DYNA INTERN> 103.54276 106.66858 0.00000 38.06411 32.43415 DYNA EXTERN> -183.08763 -470.04016 0.00000 -266.12228 0.00000 DYNA PRESS> 0.00000 -504.00296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52439 232.01607 -638.54047 281.00072 DYNA PROP> 22.39629 -404.07523 239.66417 2.44916 756.00445 DYNA INTERN> 103.54276 106.66858 0.00000 38.06411 32.43415 DYNA EXTERN> -183.08763 -470.04016 0.00000 -266.12228 0.00000 DYNA PRESS> 0.00000 -504.00296 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 -407.31877 246.50531 -653.82408 298.54901 DYNA PROP> 20.99656 -404.77713 253.21203 2.54165 336.05025 DYNA INTERN> 82.22609 105.32284 0.00000 39.35652 35.21474 DYNA EXTERN> -174.32275 -476.93293 0.00000 -264.68858 0.00000 DYNA PRESS> 0.00000 -224.03350 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 -406.89855 243.08365 -649.98219 294.40495 DYNA PROP> 21.35829 -404.93267 250.19839 1.96588 301.57208 DYNA INTERN> 86.22646 114.73411 0.00000 35.43680 36.44457 DYNA EXTERN> -176.47988 -479.68467 0.00000 -266.65959 0.00000 DYNA PRESS> 0.00000 -201.04805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.89855 243.08365 -649.98219 294.40495 DYNA PROP> 21.35829 -405.94974 250.19839 0.94881 301.57208 DYNA INTERN> 86.22646 114.73411 0.00000 35.43680 36.44457 DYNA EXTERN> -176.47988 -479.68467 0.00000 -266.65959 0.00000 DYNA PRESS> 0.00000 -201.04805 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 -407.22664 246.30085 -653.52749 298.30139 DYNA PROP> 20.13377 -404.74329 252.93171 2.48335 678.46263 DYNA INTERN> 73.44818 112.89505 0.00000 42.37838 38.74641 DYNA EXTERN> -180.81457 -475.80989 0.00000 -264.37106 0.00000 DYNA PRESS> 0.00000 -452.30842 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 -406.94769 244.95193 -651.89962 296.66768 DYNA PROP> 20.90097 -404.72899 251.73607 2.21870 280.98404 DYNA INTERN> 76.94775 104.15564 0.00000 34.69425 39.82160 DYNA EXTERN> -170.42099 -472.56323 0.00000 -264.53464 0.00000 DYNA PRESS> 0.00000 -187.32269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94769 244.95193 -651.89962 296.66768 DYNA PROP> 20.90097 -405.24705 251.73607 1.70064 280.98404 DYNA INTERN> 76.94775 104.15564 0.00000 34.69425 39.82160 DYNA EXTERN> -170.42099 -472.56323 0.00000 -264.53464 0.00000 DYNA PRESS> 0.00000 -187.32269 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 -407.59127 248.61157 -656.20284 301.09995 DYNA PROP> 20.51314 -405.04921 255.24530 2.54206 566.91817 DYNA INTERN> 72.99035 113.25599 0.00000 34.26223 38.99093 DYNA EXTERN> -180.41486 -466.76182 0.00000 -268.52565 0.00000 DYNA PRESS> 0.00000 -377.94545 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 -407.39950 235.80910 -643.20860 285.59456 DYNA PROP> 20.80248 -404.91826 242.41553 2.48123 60.65442 DYNA INTERN> 82.49006 103.45344 0.00000 40.34156 33.81184 DYNA EXTERN> -162.28859 -471.92201 0.00000 -269.09489 0.00000 DYNA PRESS> 0.00000 -40.43628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.10767 246.05104 -653.15870 297.99883 AVER PROP> 21.02384 -404.79397 252.99001 2.31370 253.43459 AVER INTERN> 80.25336 108.19539 0.00000 35.19477 36.07779 AVER EXTERN> -172.56742 -475.32347 0.00000 -264.98912 0.00000 AVER PRESS> 0.00000 -168.95639 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2198.00000 0.38683 8.71879 8.94599 10.55955 FLUC PROP> 0.64630 0.13332 8.51917 0.40804 266.51444 FLUC INTERN> 6.03075 7.11867 0.00000 4.75146 4.13203 FLUC EXTERN> 6.19904 6.99752 0.00000 2.48093 0.00000 FLUC PRESS> 0.00000 177.67629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.04943562E-04 -3.04943562E-04 E AT STEP 0 : -404.64135 -404.64135 CORR. COEFFICIENT : -0.66031252 -0.66031252 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39950 235.80910 -643.20860 285.59456 DYNA PROP> 20.80248 -403.48773 242.41553 3.91176 60.65442 DYNA INTERN> 82.49006 103.45344 0.00000 40.34156 33.81184 DYNA EXTERN> -162.28859 -471.92201 0.00000 -269.09489 0.00000 DYNA PRESS> 0.00000 -40.43628 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 -407.65048 250.66928 -658.31976 303.59210 DYNA PROP> 20.75947 -405.13142 257.23976 2.51906 354.68186 DYNA INTERN> 81.70727 99.86703 0.00000 35.22386 42.12437 DYNA EXTERN> -165.47906 -480.47606 0.00000 -271.28717 0.00000 DYNA PRESS> 0.00000 -236.45457 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 -407.40445 251.73394 -659.13840 304.88155 DYNA PROP> 21.33258 -404.96948 258.75207 2.43497 -47.20269 DYNA INTERN> 67.78853 99.86683 0.00000 36.70195 44.88850 DYNA EXTERN> -150.85301 -494.59729 0.00000 -262.93392 0.00000 DYNA PRESS> 0.00000 31.46846 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.40445 251.73394 -659.13840 304.88155 DYNA PROP> 21.33258 -405.48362 258.75207 1.92084 -47.20269 DYNA INTERN> 67.78853 99.86683 0.00000 36.70195 44.88850 DYNA EXTERN> -150.85301 -494.59729 0.00000 -262.93392 0.00000 DYNA PRESS> 0.00000 31.46846 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 -408.34288 256.40895 -664.75183 310.54356 DYNA PROP> 19.62075 -404.76381 262.35375 3.57907 480.80056 DYNA INTERN> 73.99719 104.91243 0.00000 30.56543 36.02106 DYNA EXTERN> -173.12729 -470.58812 0.00000 -266.53253 0.00000 DYNA PRESS> 0.00000 -320.53371 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 -406.92258 245.70302 -652.62560 297.57734 DYNA PROP> 22.09258 -404.98037 253.14900 1.94221 237.60344 DYNA INTERN> 81.81182 116.62716 0.00000 31.31027 33.30931 DYNA EXTERN> -176.58732 -477.12172 0.00000 -261.97510 0.00000 DYNA PRESS> 0.00000 -158.40229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92258 245.70302 -652.62560 297.57734 DYNA PROP> 22.09258 -405.83505 253.14900 1.08753 237.60344 DYNA INTERN> 81.81182 116.62716 0.00000 31.31027 33.30931 DYNA EXTERN> -176.58732 -477.12172 0.00000 -261.97510 0.00000 DYNA PRESS> 0.00000 -158.40229 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 -407.69594 249.07922 -656.77516 301.66634 DYNA PROP> 20.57937 -404.73713 255.65594 2.95880 394.00710 DYNA INTERN> 75.78833 108.04814 0.00000 35.06196 40.44791 DYNA EXTERN> -171.00469 -481.85122 0.00000 -263.26559 0.00000 DYNA PRESS> 0.00000 -262.67140 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 -407.06327 244.34078 -651.40405 295.92749 DYNA PROP> 21.71980 -404.97396 251.63755 2.08932 161.14640 DYNA INTERN> 81.42407 110.57921 0.00000 36.75219 36.98036 DYNA EXTERN> -172.64128 -479.15923 0.00000 -265.33936 0.00000 DYNA PRESS> 0.00000 -107.43094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.06327 244.34078 -651.40405 295.92749 DYNA PROP> 21.71980 -404.27902 251.63755 2.78425 161.14640 DYNA INTERN> 81.42407 110.57921 0.00000 36.75219 36.98036 DYNA EXTERN> -172.64128 -479.15923 0.00000 -265.33936 0.00000 DYNA PRESS> 0.00000 -107.43094 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 -406.92481 239.56303 -646.48784 290.14104 DYNA PROP> 21.95533 -404.80932 247.06787 2.11549 -7.48232 DYNA INTERN> 84.43198 105.21072 0.00000 37.58163 37.50801 DYNA EXTERN> -167.04110 -480.90056 0.00000 -263.27852 0.00000 DYNA PRESS> 0.00000 4.98822 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 -407.57297 240.03366 -647.60663 290.71103 DYNA PROP> 20.89439 -404.80424 246.83102 2.76874 152.93123 DYNA INTERN> 82.40245 98.55380 0.00000 32.23578 36.05296 DYNA EXTERN> -164.65643 -467.77022 0.00000 -264.42498 0.00000 DYNA PRESS> 0.00000 -101.95416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.57297 240.03366 -647.60663 290.71103 DYNA PROP> 20.89439 -406.64314 246.83102 0.92983 152.93123 DYNA INTERN> 82.40245 98.55380 0.00000 32.23578 36.05296 DYNA EXTERN> -164.65643 -467.77022 0.00000 -264.42498 0.00000 DYNA PRESS> 0.00000 -101.95416 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 -407.61381 252.39541 -660.00922 305.68267 DYNA PROP> 20.80810 -404.98456 259.39826 2.62925 487.39106 DYNA INTERN> 76.02482 107.68246 0.00000 37.02747 36.67065 DYNA EXTERN> -175.11633 -470.74921 0.00000 -271.54909 0.00000 DYNA PRESS> 0.00000 -324.92737 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 -406.68266 244.86703 -651.54969 296.56485 DYNA PROP> 22.14687 -405.06638 252.78514 1.61628 564.52270 DYNA INTERN> 91.13771 109.25296 0.00000 26.22384 32.73302 DYNA EXTERN> -165.48997 -478.20596 0.00000 -267.20129 0.00000 DYNA PRESS> 0.00000 -376.34847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.27483 245.05066 -652.32549 296.78725 AVER PROP> 21.24754 -404.91626 252.12819 2.35857 246.76333 AVER INTERN> 79.88231 108.49376 0.00000 34.12897 37.29184 AVER EXTERN> -170.72276 -475.36339 0.00000 -266.03622 0.00000 AVER PRESS> 0.00000 -164.50889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2200.00000 0.39731 8.35404 8.58944 10.11780 FLUC PROP> 0.64271 0.12046 8.13783 0.42458 260.67202 FLUC INTERN> 5.87534 6.74462 0.00000 4.72197 4.18389 FLUC EXTERN> 7.05465 7.51973 0.00000 3.09330 0.00000 FLUC PRESS> 0.00000 173.78135 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.24600441E-04 1.24600441E-04 E AT STEP 0 : -404.97863 -404.97863 CORR. COEFFICIENT : 0.29860153 0.29860153 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.68266 244.86703 -651.54969 296.56485 DYNA PROP> 22.14687 -402.13705 252.78514 4.54562 564.52270 DYNA INTERN> 91.13771 109.25296 0.00000 26.22384 32.73302 DYNA EXTERN> -165.48997 -478.20596 0.00000 -267.20129 0.00000 DYNA PRESS> 0.00000 -376.34847 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 -407.23871 239.75570 -646.99442 290.37439 DYNA PROP> 20.94890 -404.92032 247.05544 2.31839 149.84392 DYNA INTERN> 73.76685 119.87949 0.00000 29.87506 35.21205 DYNA EXTERN> -165.75088 -470.46839 0.00000 -269.50859 0.00000 DYNA PRESS> 0.00000 -99.89595 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 -407.19635 235.26341 -642.45977 284.93366 DYNA PROP> 21.40775 -404.94517 242.67266 2.25119 262.11869 DYNA INTERN> 78.87895 115.50026 0.00000 34.62698 36.19034 DYNA EXTERN> -167.63288 -468.90669 0.00000 -271.11672 0.00000 DYNA PRESS> 0.00000 -174.74580 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.19635 235.26341 -642.45977 284.93366 DYNA PROP> 21.40775 -405.74947 242.67266 1.44688 262.11869 DYNA INTERN> 78.87895 115.50026 0.00000 34.62698 36.19034 DYNA EXTERN> -167.63288 -468.90669 0.00000 -271.11672 0.00000 DYNA PRESS> 0.00000 -174.74580 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 -406.62786 244.58639 -651.21425 296.22496 DYNA PROP> 22.09521 -404.82394 252.57431 1.80392 269.54935 DYNA INTERN> 89.18157 112.64341 0.00000 30.45353 34.75673 DYNA EXTERN> -171.28712 -479.34639 0.00000 -267.61598 0.00000 DYNA PRESS> 0.00000 -179.69956 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 -406.76822 230.39464 -637.16286 279.03696 DYNA PROP> 21.19724 -404.77548 238.05868 1.99274 -406.77334 DYNA INTERN> 77.49539 122.80950 0.00000 31.22047 32.41210 DYNA EXTERN> -154.25064 -481.32056 0.00000 -265.52911 0.00000 DYNA PRESS> 0.00000 271.18223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76822 230.39464 -637.16286 279.03696 DYNA PROP> 21.19724 -404.59664 238.05868 2.17158 -406.77334 DYNA INTERN> 77.49539 122.80950 0.00000 31.22047 32.41210 DYNA EXTERN> -154.25064 -481.32056 0.00000 -265.52911 0.00000 DYNA PRESS> 0.00000 271.18223 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 -407.08820 245.97450 -653.06270 297.90614 DYNA PROP> 20.30170 -404.89217 253.22493 2.19603 -110.82268 DYNA INTERN> 73.08474 119.85204 0.00000 28.75308 44.50688 DYNA EXTERN> -169.20006 -480.63315 0.00000 -269.42624 0.00000 DYNA PRESS> 0.00000 73.88179 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 -407.28192 251.15403 -658.43595 304.17920 DYNA PROP> 21.06299 -404.92523 258.29409 2.35668 232.75515 DYNA INTERN> 74.28329 117.36797 0.00000 30.10896 34.10262 DYNA EXTERN> -172.93875 -469.56533 0.00000 -271.79471 0.00000 DYNA PRESS> 0.00000 -155.17010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28192 251.15403 -658.43595 304.17920 DYNA PROP> 21.06299 -405.31091 258.29409 1.97101 232.75515 DYNA INTERN> 74.28329 117.36797 0.00000 30.10896 34.10262 DYNA EXTERN> -172.93875 -469.56533 0.00000 -271.79471 0.00000 DYNA PRESS> 0.00000 -155.17010 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 -407.78510 254.94284 -662.72793 308.76792 DYNA PROP> 19.97693 -404.80737 261.67333 2.97772 106.71709 DYNA INTERN> 74.95132 102.78314 0.00000 27.98321 37.50564 DYNA EXTERN> -153.12845 -488.14086 0.00000 -264.68193 0.00000 DYNA PRESS> 0.00000 -71.14473 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 -407.05024 237.95513 -645.00537 288.19367 DYNA PROP> 21.66335 -405.00671 245.69457 2.04353 591.57628 DYNA INTERN> 84.40789 120.27512 0.00000 38.68776 26.03454 DYNA EXTERN> -175.07225 -468.50127 0.00000 -270.83716 0.00000 DYNA PRESS> 0.00000 -394.38418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05024 237.95513 -645.00537 288.19367 DYNA PROP> 21.66335 -403.21685 245.69457 3.83339 591.57628 DYNA INTERN> 84.40789 120.27512 0.00000 38.68776 26.03454 DYNA EXTERN> -175.07225 -468.50127 0.00000 -270.83716 0.00000 DYNA PRESS> 0.00000 -394.38418 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 -407.65110 248.95327 -656.60438 301.51380 DYNA PROP> 20.30798 -404.83648 255.81784 2.81462 363.14684 DYNA INTERN> 66.07422 114.30744 0.00000 36.27999 38.53521 DYNA EXTERN> -171.04525 -469.27474 0.00000 -271.48123 0.00000 DYNA PRESS> 0.00000 -242.09789 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 -407.68292 248.18672 -655.86965 300.58542 DYNA PROP> 20.58400 -404.75467 254.77293 2.92825 264.55297 DYNA INTERN> 87.04857 97.09402 0.00000 33.51347 37.35051 DYNA EXTERN> -168.86801 -473.53745 0.00000 -268.47075 0.00000 DYNA PRESS> 0.00000 -176.36864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.29246 244.17178 -651.46424 295.72281 AVER PROP> 21.18130 -404.88916 251.38107 2.40330 269.54718 AVER INTERN> 80.72769 111.99070 0.00000 31.73539 36.09587 AVER EXTERN> -168.25287 -474.16819 0.00000 -269.59284 0.00000 AVER PRESS> 0.00000 -179.69812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2202.00000 0.41154 8.94683 9.19676 10.83574 FLUC PROP> 0.63205 0.11551 8.70310 0.43539 263.17503 FLUC INTERN> 6.12403 7.19639 0.00000 3.57773 3.93523 FLUC EXTERN> 7.07241 6.02066 0.00000 2.08296 0.00000 FLUC PRESS> 0.00000 175.45002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.89098215E-05 4.89098215E-05 E AT STEP 0 : -404.91364 -404.91364 CORR. COEFFICIENT : 0.12223555 0.12223555 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.68292 248.18672 -655.86965 300.58542 DYNA PROP> 20.58400 -405.30963 254.77293 2.37329 264.55297 DYNA INTERN> 87.04857 97.09402 0.00000 33.51347 37.35051 DYNA EXTERN> -168.86801 -473.53745 0.00000 -268.47075 0.00000 DYNA PRESS> 0.00000 -176.36864 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 -408.03685 254.73569 -662.77254 308.51704 DYNA PROP> 20.21684 -404.62674 260.96153 3.41011 262.36449 DYNA INTERN> 79.22124 111.00071 0.00000 31.64974 35.15718 DYNA EXTERN> -174.36221 -479.15292 0.00000 -266.28628 0.00000 DYNA PRESS> 0.00000 -174.90966 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 -407.51894 240.46411 -647.98305 291.23235 DYNA PROP> 21.37546 -404.70743 247.33711 2.81151 504.55913 DYNA INTERN> 83.01179 116.28272 0.00000 32.01852 34.34481 DYNA EXTERN> -164.12789 -480.56155 0.00000 -268.95145 0.00000 DYNA PRESS> 0.00000 -336.37275 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.51894 240.46411 -647.98305 291.23235 DYNA PROP> 21.37546 -402.74313 247.33711 4.77581 504.55913 DYNA INTERN> 83.01179 116.28272 0.00000 32.01852 34.34481 DYNA EXTERN> -164.12789 -480.56155 0.00000 -268.95145 0.00000 DYNA PRESS> 0.00000 -336.37275 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 -407.60909 253.71809 -661.32719 307.28460 DYNA PROP> 21.19527 -404.80828 260.60382 2.80082 583.72952 DYNA INTERN> 82.75499 108.84444 0.00000 28.62575 29.92852 DYNA EXTERN> -173.09620 -466.90451 0.00000 -271.48017 0.00000 DYNA PRESS> 0.00000 -389.15301 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 -407.42622 242.49076 -649.91697 293.68688 DYNA PROP> 20.55498 -404.89774 249.50586 2.52848 -56.58796 DYNA INTERN> 79.36604 109.01687 0.00000 37.90148 39.39893 DYNA EXTERN> -175.68463 -468.94674 0.00000 -270.96892 0.00000 DYNA PRESS> 0.00000 37.72531 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.42622 242.49076 -649.91697 293.68688 DYNA PROP> 20.55498 -407.40437 249.50586 0.02185 -56.58796 DYNA INTERN> 79.36604 109.01687 0.00000 37.90148 39.39893 DYNA EXTERN> -175.68463 -468.94674 0.00000 -270.96892 0.00000 DYNA PRESS> 0.00000 37.72531 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 -407.08631 244.18111 -651.26742 295.73412 DYNA PROP> 20.74022 -404.88480 251.56780 2.20151 379.61602 DYNA INTERN> 78.08770 117.47172 0.00000 33.03689 38.45741 DYNA EXTERN> -172.49660 -477.94953 0.00000 -267.87501 0.00000 DYNA PRESS> 0.00000 -253.07735 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 -407.64830 247.06173 -654.71003 299.22291 DYNA PROP> 19.61606 -404.76836 253.64252 2.87993 471.65268 DYNA INTERN> 70.84173 110.59827 0.00000 31.90411 43.43377 DYNA EXTERN> -170.25543 -473.72835 0.00000 -267.50412 0.00000 DYNA PRESS> 0.00000 -314.43512 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.64830 247.06173 -654.71003 299.22291 DYNA PROP> 19.61606 -403.88958 253.64252 3.75872 471.65268 DYNA INTERN> 70.84173 110.59827 0.00000 31.90411 43.43377 DYNA EXTERN> -170.25543 -473.72835 0.00000 -267.50412 0.00000 DYNA PRESS> 0.00000 -314.43512 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 -406.16945 234.42359 -640.59304 283.91652 DYNA PROP> 21.99440 -404.65689 242.23041 1.51256 72.89671 DYNA INTERN> 85.80684 112.49173 0.00000 32.63046 42.48937 DYNA EXTERN> -166.11375 -484.79213 0.00000 -263.10555 0.00000 DYNA PRESS> 0.00000 -48.59781 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 -406.62784 248.68052 -655.30836 301.18347 DYNA PROP> 21.00420 -404.33596 255.88822 2.29188 113.78543 DYNA INTERN> 80.19947 103.22660 0.00000 33.46470 41.62223 DYNA EXTERN> -164.35586 -485.66982 0.00000 -263.79567 0.00000 DYNA PRESS> 0.00000 -75.85695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62784 248.68052 -655.30836 301.18347 DYNA PROP> 21.00420 -405.29043 255.88822 1.33741 113.78543 DYNA INTERN> 80.19947 103.22660 0.00000 33.46470 41.62223 DYNA EXTERN> -164.35586 -485.66982 0.00000 -263.79567 0.00000 DYNA PRESS> 0.00000 -75.85695 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 -405.88521 237.34134 -643.22656 287.45029 DYNA PROP> 22.86839 -404.55764 245.54840 1.32757 44.49292 DYNA INTERN> 88.65865 116.92048 0.00000 34.79736 35.94804 DYNA EXTERN> -173.69155 -483.66065 0.00000 -262.19888 0.00000 DYNA PRESS> 0.00000 -29.66195 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 -407.23887 248.90407 -656.14294 301.45421 DYNA PROP> 20.73654 -404.57807 255.91724 2.66080 272.95084 DYNA INTERN> 82.02409 111.04232 0.00000 33.47887 37.09996 DYNA EXTERN> -181.95158 -474.39868 0.00000 -263.43792 0.00000 DYNA PRESS> 0.00000 -181.96722 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -407.07910 244.27065 -651.34975 295.84256 AVER PROP> 21.14654 -404.68803 251.44517 2.39107 236.05181 AVER INTERN> 81.00432 110.96554 0.00000 34.21536 36.09961 AVER EXTERN> -171.07942 -476.06699 0.00000 -266.48818 0.00000 AVER PRESS> 0.00000 -157.36788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2204.00000 0.44841 8.36248 8.58249 10.12801 FLUC PROP> 0.63824 0.20528 8.10952 0.43635 303.60382 FLUC INTERN> 6.20814 7.06307 0.00000 3.55783 4.25734 FLUC EXTERN> 6.52009 7.54887 0.00000 3.64750 0.00000 FLUC PRESS> 0.00000 202.40254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.02389366E-04 5.02389366E-04 E AT STEP 0 : -404.93948 -404.93948 CORR. COEFFICIENT : 0.70647207 0.70647207 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.23887 248.90407 -656.14294 301.45421 DYNA PROP> 20.73654 -405.16279 255.91724 2.07608 272.95084 DYNA INTERN> 82.02409 111.04232 0.00000 33.47887 37.09996 DYNA EXTERN> -181.95158 -474.39868 0.00000 -263.43792 0.00000 DYNA PRESS> 0.00000 -181.96722 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 -406.59593 238.69123 -645.28716 289.08518 DYNA PROP> 22.15692 -404.93702 246.51576 1.65891 316.52945 DYNA INTERN> 87.25627 113.75410 0.00000 27.74316 35.60644 DYNA EXTERN> -163.69052 -479.68615 0.00000 -266.27046 0.00000 DYNA PRESS> 0.00000 -211.01963 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 -407.33068 238.50325 -645.83393 288.85751 DYNA PROP> 21.30356 -404.88726 245.63331 2.44342 577.13811 DYNA INTERN> 88.57137 103.42588 0.00000 38.56530 37.09031 DYNA EXTERN> -172.03861 -473.46143 0.00000 -267.98674 0.00000 DYNA PRESS> 0.00000 -384.75874 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.33068 238.50325 -645.83393 288.85751 DYNA PROP> 21.30356 -403.54596 245.63331 3.78472 577.13811 DYNA INTERN> 88.57137 103.42588 0.00000 38.56530 37.09031 DYNA EXTERN> -172.03861 -473.46143 0.00000 -267.98674 0.00000 DYNA PRESS> 0.00000 -384.75874 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 -406.70925 234.24425 -640.95350 283.69932 DYNA PROP> 22.09089 -405.00620 241.89897 1.70305 349.97585 DYNA INTERN> 88.62967 114.21401 0.00000 34.12139 37.36027 DYNA EXTERN> -175.79500 -469.09391 0.00000 -270.38995 0.00000 DYNA PRESS> 0.00000 -233.31723 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 -407.87633 247.37540 -655.25173 299.60281 DYNA PROP> 20.20400 -404.69764 254.02930 3.17869 281.12462 DYNA INTERN> 81.84503 111.24009 0.00000 33.68280 34.43896 DYNA EXTERN> -181.69204 -467.64358 0.00000 -267.12300 0.00000 DYNA PRESS> 0.00000 -187.41641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.87633 247.37540 -655.25173 299.60281 DYNA PROP> 20.20400 -403.11016 254.02930 4.76617 281.12462 DYNA INTERN> 81.84503 111.24009 0.00000 33.68280 34.43896 DYNA EXTERN> -181.69204 -467.64358 0.00000 -267.12300 0.00000 DYNA PRESS> 0.00000 -187.41641 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 -405.90621 237.08725 -642.99346 287.14255 DYNA PROP> 22.73766 -404.40347 245.24424 1.50274 594.11698 DYNA INTERN> 93.81791 124.29579 0.00000 36.15736 25.19150 DYNA EXTERN> -180.97172 -479.13136 0.00000 -262.35293 0.00000 DYNA PRESS> 0.00000 -396.07799 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 -406.60699 239.77674 -646.38372 290.39986 DYNA PROP> 20.89723 -404.00088 247.02147 2.60611 258.30553 DYNA INTERN> 76.02330 117.83562 0.00000 36.00487 37.18171 DYNA EXTERN> -166.77170 -487.65716 0.00000 -259.00035 0.00000 DYNA PRESS> 0.00000 -172.20368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60699 239.77674 -646.38372 290.39986 DYNA PROP> 20.89723 -404.22841 247.02147 2.37858 258.30553 DYNA INTERN> 76.02330 117.83562 0.00000 36.00487 37.18171 DYNA EXTERN> -166.77170 -487.65716 0.00000 -259.00035 0.00000 DYNA PRESS> 0.00000 -172.20368 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 -405.53675 236.88026 -642.41701 286.89186 DYNA PROP> 22.37280 -404.09413 245.16208 1.44262 -400.74689 DYNA INTERN> 84.47390 111.62748 0.00000 37.10770 30.85138 DYNA EXTERN> -160.41281 -488.37020 0.00000 -257.69447 0.00000 DYNA PRESS> 0.00000 267.16459 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 -406.93963 245.79519 -652.73482 297.68896 DYNA PROP> 20.62909 -404.40028 252.94146 2.53935 17.90466 DYNA INTERN> 77.09842 114.17732 0.00000 36.57211 38.84594 DYNA EXTERN> -181.19372 -472.75684 0.00000 -265.47805 0.00000 DYNA PRESS> 0.00000 -11.93644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.93963 245.79519 -652.73482 297.68896 DYNA PROP> 20.62909 -403.82505 252.94146 3.11458 17.90466 DYNA INTERN> 77.09842 114.17732 0.00000 36.57211 38.84594 DYNA EXTERN> -181.19372 -472.75684 0.00000 -265.47805 0.00000 DYNA PRESS> 0.00000 -11.93644 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 -406.89689 240.46369 -647.36057 291.23185 DYNA PROP> 21.77676 -404.58138 247.96195 2.31550 260.64808 DYNA INTERN> 79.63128 118.06429 0.00000 31.02802 39.37483 DYNA EXTERN> -171.27820 -477.85792 0.00000 -266.32288 0.00000 DYNA PRESS> 0.00000 -173.76538 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 -407.82278 260.17125 -667.99403 315.10019 DYNA PROP> 20.54530 -404.57767 266.94672 3.24511 107.89517 DYNA INTERN> 77.27691 110.21002 0.00000 33.10790 25.90945 DYNA EXTERN> -175.74452 -472.68121 0.00000 -266.07258 0.00000 DYNA PRESS> 0.00000 -71.93011 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.98154 246.97179 -653.95333 299.11398 AVER PROP> 21.29970 -404.54921 254.26990 2.43233 268.45101 AVER INTERN> 82.33224 111.32866 0.00000 34.73578 33.77091 AVER EXTERN> -172.77782 -478.56151 0.00000 -264.78160 0.00000 AVER PRESS> 0.00000 -178.96734 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2206.00000 0.49827 8.04448 8.33165 9.74287 FLUC PROP> 0.64628 0.30665 7.78383 0.45896 271.85580 FLUC INTERN> 5.87334 6.74921 0.00000 4.19349 3.89393 FLUC EXTERN> 6.27682 6.52961 0.00000 3.24285 0.00000 FLUC PRESS> 0.00000 181.23720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.37192917E-04 5.37192917E-04 E AT STEP 0 : -404.81807 -404.81807 CORR. COEFFICIENT : 0.50570132 0.50570132 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.82278 260.17125 -667.99403 315.10019 DYNA PROP> 20.54530 -407.76385 266.94672 0.05893 107.89517 DYNA INTERN> 77.27691 110.21002 0.00000 33.10790 25.90945 DYNA EXTERN> -175.74452 -472.68121 0.00000 -266.07258 0.00000 DYNA PRESS> 0.00000 -71.93011 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 -406.85229 241.01360 -647.86590 291.89786 DYNA PROP> 22.31656 -404.53988 248.59457 2.31241 228.76272 DYNA INTERN> 86.50038 120.69126 0.00000 39.61802 32.61174 DYNA EXTERN> -176.72002 -488.93933 0.00000 -261.62794 0.00000 DYNA PRESS> 0.00000 -152.50848 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 -406.74499 237.59341 -644.33840 287.75558 DYNA PROP> 21.81969 -404.68509 245.30387 2.05991 67.72738 DYNA INTERN> 86.55085 106.72354 0.00000 32.10817 31.64838 DYNA EXTERN> -156.83083 -475.06605 0.00000 -269.47247 0.00000 DYNA PRESS> 0.00000 -45.15159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74499 237.59341 -644.33840 287.75558 DYNA PROP> 21.81969 -405.01214 245.30387 1.73285 67.72738 DYNA INTERN> 86.55085 106.72354 0.00000 32.10817 31.64838 DYNA EXTERN> -156.83083 -475.06605 0.00000 -269.47247 0.00000 DYNA PRESS> 0.00000 -45.15159 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 -407.02338 245.41973 -652.44311 297.23424 DYNA PROP> 21.51852 -404.56451 252.71539 2.45886 336.44748 DYNA INTERN> 88.73722 113.13291 0.00000 32.66042 33.37422 DYNA EXTERN> -167.64866 -488.91691 0.00000 -263.78231 0.00000 DYNA PRESS> 0.00000 -224.29832 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 -406.58402 250.50031 -657.08432 303.38746 DYNA PROP> 22.25786 -404.50451 258.15194 2.07951 419.14783 DYNA INTERN> 98.64892 99.79230 0.00000 30.60832 31.13836 DYNA EXTERN> -161.48539 -495.87450 0.00000 -259.91234 0.00000 DYNA PRESS> 0.00000 -279.43189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.58402 250.50031 -657.08432 303.38746 DYNA PROP> 22.25786 -402.90331 258.15194 3.68071 419.14783 DYNA INTERN> 98.64892 99.79230 0.00000 30.60832 31.13836 DYNA EXTERN> -161.48539 -495.87450 0.00000 -259.91234 0.00000 DYNA PRESS> 0.00000 -279.43189 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 -407.14225 247.30350 -654.44575 299.51572 DYNA PROP> 21.38549 -404.43706 254.29217 2.70518 334.62929 DYNA INTERN> 87.47343 111.41921 0.00000 30.92760 34.93022 DYNA EXTERN> -164.22008 -493.58024 0.00000 -261.39588 0.00000 DYNA PRESS> 0.00000 -223.08619 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 -407.31050 256.55324 -663.86374 310.71832 DYNA PROP> 20.59366 -404.38358 263.42593 2.92692 230.88151 DYNA INTERN> 68.12449 112.44826 0.00000 41.05071 35.38923 DYNA EXTERN> -180.80242 -475.82084 0.00000 -264.25316 0.00000 DYNA PRESS> 0.00000 -153.92101 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31050 256.55324 -663.86374 310.71832 DYNA PROP> 20.59366 -405.13010 263.42593 2.18040 230.88151 DYNA INTERN> 68.12449 112.44826 0.00000 41.05071 35.38923 DYNA EXTERN> -180.80242 -475.82084 0.00000 -264.25316 0.00000 DYNA PRESS> 0.00000 -153.92101 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 -406.85960 244.24195 -651.10155 295.80780 DYNA PROP> 21.39620 -404.41171 251.59809 2.44789 243.44968 DYNA INTERN> 80.61035 112.02315 0.00000 29.56046 35.46928 DYNA EXTERN> -164.34711 -477.04246 0.00000 -267.37523 0.00000 DYNA PRESS> 0.00000 -162.29979 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 -406.22973 228.05739 -634.28712 276.20626 DYNA PROP> 22.70586 -404.54816 235.98508 1.68157 989.81970 DYNA INTERN> 94.88934 111.14175 0.00000 34.98382 39.02146 DYNA EXTERN> -172.48721 -471.09233 0.00000 -270.74394 0.00000 DYNA PRESS> 0.00000 -659.87980 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.22973 228.05739 -634.28712 276.20626 DYNA PROP> 22.70586 -402.93247 235.98508 3.29725 989.81970 DYNA INTERN> 94.88934 111.14175 0.00000 34.98382 39.02146 DYNA EXTERN> -172.48721 -471.09233 0.00000 -270.74394 0.00000 DYNA PRESS> 0.00000 -659.87980 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 -406.66595 230.08196 -636.74791 278.65827 DYNA PROP> 21.44609 -404.56219 237.43973 2.10376 566.40721 DYNA INTERN> 85.61695 112.78808 0.00000 35.52414 42.99874 DYNA EXTERN> -170.86462 -471.99723 0.00000 -270.81397 0.00000 DYNA PRESS> 0.00000 -377.60481 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 -406.78168 248.51444 -655.29612 300.98232 DYNA PROP> 20.98816 -404.57737 255.90463 2.20430 -74.84747 DYNA INTERN> 72.12559 111.77548 0.00000 38.66916 39.40340 DYNA EXTERN> -171.08736 -480.22223 0.00000 -265.96016 0.00000 DYNA PRESS> 0.00000 49.89831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.93861 245.61024 -652.54886 297.46497 AVER PROP> 21.38869 -404.50725 252.90377 2.43136 246.02879 AVER INTERN> 82.57821 110.05718 0.00000 34.21884 35.66564 AVER EXTERN> -170.76188 -479.42807 0.00000 -264.87879 0.00000 AVER PRESS> 0.00000 -164.01919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2208.00000 0.42440 8.81209 9.08153 10.67255 FLUC PROP> 0.70310 0.09399 8.57908 0.45488 293.30187 FLUC INTERN> 6.70538 7.58336 0.00000 4.32554 4.57848 FLUC EXTERN> 6.63919 7.94183 0.00000 3.43237 0.00000 FLUC PRESS> 0.00000 195.53458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.49185342E-05 9.49185342E-05 E AT STEP 0 : -404.55476 -404.55476 CORR. COEFFICIENT : 0.29152648 0.29152648 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78168 248.51444 -655.29612 300.98232 DYNA PROP> 20.98816 -404.29865 255.90463 2.48303 -74.84747 DYNA INTERN> 72.12559 111.77548 0.00000 38.66916 39.40340 DYNA EXTERN> -171.08736 -480.22223 0.00000 -265.96016 0.00000 DYNA PRESS> 0.00000 49.89831 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 -407.02481 245.14986 -652.17467 296.90740 DYNA PROP> 21.48540 -404.58820 252.51704 2.43661 217.27421 DYNA INTERN> 85.62147 113.41440 0.00000 28.68599 39.90680 DYNA EXTERN> -181.30558 -468.93615 0.00000 -269.56160 0.00000 DYNA PRESS> 0.00000 -144.84947 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 -406.55822 232.64985 -639.20807 281.76831 DYNA PROP> 22.61010 -404.63595 240.46854 1.92227 280.05548 DYNA INTERN> 90.21075 119.27299 0.00000 36.97347 26.95401 DYNA EXTERN> -163.94144 -482.83223 0.00000 -265.84562 0.00000 DYNA PRESS> 0.00000 -186.70365 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> 1104200 2208.40000 -406.55822 232.64985 -639.20807 281.76831 DYNA PROP> 22.61010 -403.40534 240.46854 3.15288 280.05548 DYNA INTERN> 90.21075 119.27299 0.00000 36.97347 26.95401 DYNA EXTERN> -163.94144 -482.83223 0.00000 -265.84562 0.00000 DYNA PRESS> 0.00000 -186.70365 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 -407.29375 251.99825 -659.29200 305.20165 DYNA PROP> 20.94024 -404.46823 259.09427 2.82552 110.02777 DYNA INTERN> 78.82810 116.05453 0.00000 30.37947 28.51500 DYNA EXTERN> -175.28452 -472.52368 0.00000 -265.26089 0.00000 DYNA PRESS> 0.00000 -73.35185 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 -406.70377 231.70930 -638.41306 280.62918 DYNA PROP> 21.74510 -404.57976 239.28210 2.12401 -345.46365 DYNA INTERN> 74.92753 127.57993 0.00000 37.31270 33.35013 DYNA EXTERN> -170.80716 -472.27354 0.00000 -268.50266 0.00000 DYNA PRESS> 0.00000 230.30910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.70377 231.70930 -638.41306 280.62918 DYNA PROP> 21.74510 -402.76685 239.28210 3.93692 -345.46365 DYNA INTERN> 74.92753 127.57993 0.00000 37.31270 33.35013 DYNA EXTERN> -170.80716 -472.27354 0.00000 -268.50266 0.00000 DYNA PRESS> 0.00000 230.30910 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 -406.45727 230.06081 -636.51808 278.63266 DYNA PROP> 22.25152 -404.55576 237.80027 1.90151 193.12475 DYNA INTERN> 81.95276 110.78292 0.00000 34.94867 41.98596 DYNA EXTERN> -166.28979 -473.81350 0.00000 -266.08510 0.00000 DYNA PRESS> 0.00000 -128.74983 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 -407.08674 253.53848 -660.62521 307.06707 DYNA PROP> 20.49119 -404.45829 260.73904 2.62845 -46.24049 DYNA INTERN> 76.18194 100.71781 0.00000 36.94427 42.87871 DYNA EXTERN> -159.61058 -492.59166 0.00000 -265.14571 0.00000 DYNA PRESS> 0.00000 30.82699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08674 253.53848 -660.62521 307.06707 DYNA PROP> 20.49119 -405.11999 260.73904 1.96674 -46.24049 DYNA INTERN> 76.18194 100.71781 0.00000 36.94427 42.87871 DYNA EXTERN> -159.61058 -492.59166 0.00000 -265.14571 0.00000 DYNA PRESS> 0.00000 30.82699 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 -406.85033 238.58015 -645.43047 288.95064 DYNA PROP> 21.99853 -404.45673 246.13777 2.39360 828.45892 DYNA INTERN> 91.29083 99.28289 0.00000 34.38815 40.88143 DYNA EXTERN> -161.96091 -482.31213 0.00000 -267.00074 0.00000 DYNA PRESS> 0.00000 -552.30595 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 -406.16322 234.43148 -640.59470 283.92608 DYNA PROP> 22.09125 -404.25599 242.39969 1.90723 487.92510 DYNA INTERN> 87.07579 106.73715 0.00000 35.94017 40.11535 DYNA EXTERN> -171.81876 -475.64558 0.00000 -262.99881 0.00000 DYNA PRESS> 0.00000 -325.28340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16322 234.43148 -640.59470 283.92608 DYNA PROP> 22.09125 -403.69590 242.39969 2.46732 487.92510 DYNA INTERN> 87.07579 106.73715 0.00000 35.94017 40.11535 DYNA EXTERN> -171.81876 -475.64558 0.00000 -262.99881 0.00000 DYNA PRESS> 0.00000 -325.28340 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 -406.65108 246.01702 -652.66809 297.95763 DYNA PROP> 21.45348 -404.10333 253.30927 2.54775 444.52615 DYNA INTERN> 83.10999 108.97931 0.00000 34.58376 37.26157 DYNA EXTERN> -182.46580 -471.27747 0.00000 -262.85945 0.00000 DYNA PRESS> 0.00000 -296.35077 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 -406.59825 243.01850 -649.61675 294.32605 DYNA PROP> 21.17878 -404.34218 250.43504 2.25607 -313.49631 DYNA INTERN> 79.83449 120.07830 0.00000 33.98225 34.04036 DYNA EXTERN> -178.60690 -476.04580 0.00000 -262.89944 0.00000 DYNA PRESS> 0.00000 208.99754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.90543 243.37374 -650.27917 294.75628 AVER PROP> 21.33908 -404.44268 250.76134 2.46275 255.13481 AVER INTERN> 81.53211 110.67369 0.00000 32.96336 36.61700 AVER EXTERN> -171.00971 -475.32644 0.00000 -265.72917 0.00000 AVER PRESS> 0.00000 -170.08987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2210.00000 0.39595 7.93168 8.15432 9.60627 FLUC PROP> 0.60411 0.15307 7.70046 0.40371 303.35549 FLUC INTERN> 6.86997 7.18556 0.00000 4.31523 4.51736 FLUC EXTERN> 7.29182 5.97267 0.00000 2.35249 0.00000 FLUC PRESS> 0.00000 202.23699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.75858284E-04 3.75858284E-04 E AT STEP 0 : -404.63080 -404.63080 CORR. COEFFICIENT : 0.70883130 0.70883130 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59825 243.01850 -649.61675 294.32605 DYNA PROP> 21.17878 -403.25333 250.43504 3.34492 -313.49631 DYNA INTERN> 79.83449 120.07830 0.00000 33.98225 34.04036 DYNA EXTERN> -178.60690 -476.04580 0.00000 -262.89944 0.00000 DYNA PRESS> 0.00000 208.99754 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 -407.31533 257.99018 -665.30551 312.45863 DYNA PROP> 20.39436 -404.35895 264.67681 2.95638 -5.02207 DYNA INTERN> 79.10580 104.62630 0.00000 36.95944 29.47799 DYNA EXTERN> -175.09893 -475.88998 0.00000 -264.48613 0.00000 DYNA PRESS> 0.00000 3.34805 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 -407.12862 256.51648 -663.64510 310.67381 DYNA PROP> 20.28785 -404.23031 263.27434 2.89831 -27.79037 DYNA INTERN> 72.80400 104.77734 0.00000 34.19674 29.83455 DYNA EXTERN> -160.12035 -481.32666 0.00000 -263.81075 0.00000 DYNA PRESS> 0.00000 18.52691 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12862 256.51648 -663.64510 310.67381 DYNA PROP> 20.28785 -405.90073 263.27434 1.22789 -27.79037 DYNA INTERN> 72.80400 104.77734 0.00000 34.19674 29.83455 DYNA EXTERN> -160.12035 -481.32666 0.00000 -263.81075 0.00000 DYNA PRESS> 0.00000 18.52691 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 -406.34593 242.56743 -648.91336 293.77974 DYNA PROP> 20.73935 -404.41765 250.06741 1.92828 468.79458 DYNA INTERN> 75.28786 123.95284 0.00000 32.68614 37.92328 DYNA EXTERN> -172.98380 -481.12658 0.00000 -264.65310 0.00000 DYNA PRESS> 0.00000 -312.52972 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 -406.44314 239.31681 -645.75995 289.84283 DYNA PROP> 21.11140 -404.38720 246.60749 2.05594 62.19287 DYNA INTERN> 78.20958 114.14827 0.00000 37.00086 34.13505 DYNA EXTERN> -173.69086 -470.45337 0.00000 -265.10949 0.00000 DYNA PRESS> 0.00000 -41.46192 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.44314 239.31681 -645.75995 289.84283 DYNA PROP> 21.11140 -404.92776 246.60749 1.51538 62.19287 DYNA INTERN> 78.20958 114.14827 0.00000 37.00086 34.13505 DYNA EXTERN> -173.69086 -470.45337 0.00000 -265.10949 0.00000 DYNA PRESS> 0.00000 -41.46192 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 -406.83276 251.39735 -658.23011 304.47389 DYNA PROP> 20.47761 -404.41448 258.47795 2.41828 -104.47271 DYNA INTERN> 68.44200 119.54019 0.00000 34.23230 38.36620 DYNA EXTERN> -180.27229 -471.26425 0.00000 -267.27426 0.00000 DYNA PRESS> 0.00000 69.64848 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 -407.10361 247.55486 -654.65847 299.82015 DYNA PROP> 20.54351 -404.45089 254.46178 2.65272 315.18381 DYNA INTERN> 72.48281 110.83845 0.00000 36.63573 31.54682 DYNA EXTERN> -169.26804 -471.64466 0.00000 -265.24959 0.00000 DYNA PRESS> 0.00000 -210.12254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10361 247.55486 -654.65847 299.82015 DYNA PROP> 20.54351 -404.73673 254.46178 2.36688 315.18381 DYNA INTERN> 72.48281 110.83845 0.00000 36.63573 31.54682 DYNA EXTERN> -169.26804 -471.64466 0.00000 -265.24959 0.00000 DYNA PRESS> 0.00000 -210.12254 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 -406.54825 239.65878 -646.20703 290.25700 DYNA PROP> 21.55795 -404.45298 247.27970 2.09527 469.49030 DYNA INTERN> 87.37728 119.47750 0.00000 30.55483 39.15602 DYNA EXTERN> -178.49839 -480.83008 0.00000 -263.44419 0.00000 DYNA PRESS> 0.00000 -312.99353 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 -407.84982 265.69212 -673.54194 321.78665 DYNA PROP> 19.95717 -404.64946 272.24099 3.20036 425.48324 DYNA INTERN> 78.96914 108.26783 0.00000 31.32281 32.77823 DYNA EXTERN> -174.09095 -487.19896 0.00000 -263.59002 0.00000 DYNA PRESS> 0.00000 -283.65549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.84982 265.69212 -673.54194 321.78665 DYNA PROP> 19.95717 -405.79659 272.24099 2.05323 425.48324 DYNA INTERN> 78.96914 108.26783 0.00000 31.32281 32.77823 DYNA EXTERN> -174.09095 -487.19896 0.00000 -263.59002 0.00000 DYNA PRESS> 0.00000 -283.65549 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 -407.35301 240.32223 -647.67525 291.06053 DYNA PROP> 20.75900 -404.56126 247.39721 2.79175 66.43412 DYNA INTERN> 78.96524 121.68766 0.00000 31.77444 30.34124 DYNA EXTERN> -164.86271 -479.64805 0.00000 -265.93307 0.00000 DYNA PRESS> 0.00000 -44.28941 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 -407.49089 255.04847 -662.53936 308.89586 DYNA PROP> 20.24254 -404.59708 261.78800 2.89381 73.91847 DYNA INTERN> 66.57910 110.70944 0.00000 36.26071 36.78581 DYNA EXTERN> -167.94373 -478.80925 0.00000 -266.12145 0.00000 DYNA PRESS> 0.00000 -49.27898 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.85077 245.61783 -652.46860 297.47416 AVER PROP> 21.06114 -404.44579 252.83071 2.40498 236.72846 AVER INTERN> 80.35181 112.16419 0.00000 34.26827 35.64407 AVER EXTERN> -171.82633 -478.20865 0.00000 -264.86196 0.00000 AVER PRESS> 0.00000 -157.81897 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2212.00000 0.39555 8.74866 8.98207 10.59573 FLUC PROP> 0.60246 0.13267 8.52365 0.40139 251.69535 FLUC INTERN> 6.32599 6.79140 0.00000 3.35980 3.96700 FLUC EXTERN> 5.39522 5.45454 0.00000 1.59191 0.00000 FLUC PRESS> 0.00000 167.79690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.63971095E-04 -3.63971095E-04 E AT STEP 0 : -404.26363 -404.26363 CORR. COEFFICIENT : -0.79198539 -0.79198539 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.49089 255.04847 -662.53936 308.89586 DYNA PROP> 20.24254 -403.88794 261.78800 3.60295 73.91847 DYNA INTERN> 66.57910 110.70944 0.00000 36.26071 36.78581 DYNA EXTERN> -167.94373 -478.80925 0.00000 -266.12145 0.00000 DYNA PRESS> 0.00000 -49.27898 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 -406.89880 237.24178 -644.14058 287.32972 DYNA PROP> 20.96266 -404.70118 244.59796 2.19761 317.19791 DYNA INTERN> 73.17947 124.94454 0.00000 32.61560 33.73523 DYNA EXTERN> -172.93014 -467.48327 0.00000 -268.20200 0.00000 DYNA PRESS> 0.00000 -211.46527 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 -407.26481 256.44024 -663.70505 310.58147 DYNA PROP> 20.58575 -404.63360 263.17839 2.63121 467.54043 DYNA INTERN> 80.34424 105.20020 0.00000 29.35164 30.45655 DYNA EXTERN> -178.04212 -461.85808 0.00000 -269.15750 0.00000 DYNA PRESS> 0.00000 -311.69362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26481 256.44024 -663.70505 310.58147 DYNA PROP> 20.58575 -407.22646 263.17839 0.03835 467.54043 DYNA INTERN> 80.34424 105.20020 0.00000 29.35164 30.45655 DYNA EXTERN> -178.04212 -461.85808 0.00000 -269.15750 0.00000 DYNA PRESS> 0.00000 -311.69362 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 -406.14472 237.70590 -643.85062 287.89181 DYNA PROP> 22.08652 -404.69042 245.38633 1.45430 582.69274 DYNA INTERN> 90.47137 105.67639 0.00000 33.06979 35.47412 DYNA EXTERN> -160.89490 -481.99566 0.00000 -265.65173 0.00000 DYNA PRESS> 0.00000 -388.46183 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 -406.90337 241.26041 -648.16378 292.19678 DYNA PROP> 20.17198 -404.43692 248.05561 2.46645 122.98593 DYNA INTERN> 73.15693 101.67523 0.00000 50.58355 30.84816 DYNA EXTERN> -163.57848 -475.61111 0.00000 -265.23806 0.00000 DYNA PRESS> 0.00000 -81.99062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.90337 241.26041 -648.16378 292.19678 DYNA PROP> 20.17198 -404.54978 248.05561 2.35359 122.98593 DYNA INTERN> 73.15693 101.67523 0.00000 50.58355 30.84816 DYNA EXTERN> -163.57848 -475.61111 0.00000 -265.23806 0.00000 DYNA PRESS> 0.00000 -81.99062 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 -406.55838 241.67191 -648.23029 292.69516 DYNA PROP> 21.49488 -404.68576 249.02304 1.87261 202.17860 DYNA INTERN> 78.86569 124.67061 0.00000 26.18407 39.51420 DYNA EXTERN> -171.44179 -480.74931 0.00000 -265.27375 0.00000 DYNA PRESS> 0.00000 -134.78574 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 -407.20936 240.72928 -647.93864 291.55351 DYNA PROP> 21.12025 -404.48431 247.51778 2.72504 19.71677 DYNA INTERN> 87.43929 103.15914 0.00000 32.62349 33.64512 DYNA EXTERN> -172.86543 -470.36931 0.00000 -261.57093 0.00000 DYNA PRESS> 0.00000 -13.14451 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.20936 240.72928 -647.93864 291.55351 DYNA PROP> 21.12025 -403.11284 247.51778 4.09652 19.71677 DYNA INTERN> 87.43929 103.15914 0.00000 32.62349 33.64512 DYNA EXTERN> -172.86543 -470.36931 0.00000 -261.57093 0.00000 DYNA PRESS> 0.00000 -13.14451 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 -407.41446 241.98908 -649.40354 293.07929 DYNA PROP> 20.70028 -404.51568 248.70668 2.89878 412.56949 DYNA INTERN> 77.58081 112.77035 0.00000 38.87680 33.96153 DYNA EXTERN> -175.19835 -470.62864 0.00000 -266.76605 0.00000 DYNA PRESS> 0.00000 -275.04632 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 -407.27291 254.75586 -662.02877 308.54147 DYNA PROP> 20.49518 -404.39792 261.60189 2.87500 217.47492 DYNA INTERN> 68.86956 113.12672 0.00000 28.25036 35.91616 DYNA EXTERN> -165.56994 -478.09553 0.00000 -264.52609 0.00000 DYNA PRESS> 0.00000 -144.98328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.27291 254.75586 -662.02877 308.54147 DYNA PROP> 20.49518 -403.13829 261.60189 4.13463 217.47492 DYNA INTERN> 68.86956 113.12672 0.00000 28.25036 35.91616 DYNA EXTERN> -165.56994 -478.09553 0.00000 -264.52609 0.00000 DYNA PRESS> 0.00000 -144.98328 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 -406.84241 244.94745 -651.78986 296.66225 DYNA PROP> 20.88199 -404.56008 252.19592 2.28233 532.16787 DYNA INTERN> 78.22569 114.54995 0.00000 27.19699 37.47781 DYNA EXTERN> -175.67547 -466.94417 0.00000 -266.62065 0.00000 DYNA PRESS> 0.00000 -354.77858 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 -407.45767 247.29782 -654.75549 299.50884 DYNA PROP> 20.33431 -404.55250 254.05602 2.90517 84.43287 DYNA INTERN> 74.56979 102.72426 0.00000 33.36227 37.51901 DYNA EXTERN> -163.12591 -474.15055 0.00000 -265.65435 0.00000 DYNA PRESS> 0.00000 -56.28858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.94149 243.26814 -650.20963 294.62839 AVER PROP> 21.07035 -404.57342 250.37273 2.36806 253.91613 AVER INTERN> 79.95478 111.69117 0.00000 32.81137 34.62310 AVER EXTERN> -169.96082 -473.51105 0.00000 -265.81818 0.00000 AVER PRESS> 0.00000 -169.27742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2214.00000 0.35581 8.41785 8.62551 10.19508 FLUC PROP> 0.60415 0.08576 8.22682 0.37644 236.70899 FLUC INTERN> 5.64702 6.95459 0.00000 4.69838 3.63203 FLUC EXTERN> 6.44826 5.63303 0.00000 2.01637 0.00000 FLUC PRESS> 0.00000 157.80599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.37577358E-05 7.37577358E-05 E AT STEP 0 : -404.61034 -404.61034 CORR. COEFFICIENT : 0.24827867 0.24827867 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.45767 247.29782 -654.75549 299.50884 DYNA PROP> 20.33431 -404.20586 254.05602 3.25181 84.43287 DYNA INTERN> 74.56979 102.72426 0.00000 33.36227 37.51901 DYNA EXTERN> -163.12591 -474.15055 0.00000 -265.65435 0.00000 DYNA PRESS> 0.00000 -56.28858 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 -407.05457 250.05951 -657.11407 302.85359 DYNA PROP> 21.05729 -404.55560 257.12888 2.49897 451.25438 DYNA INTERN> 80.19374 104.01450 0.00000 41.72929 42.74364 DYNA EXTERN> -175.24779 -479.69280 0.00000 -270.85464 0.00000 DYNA PRESS> 0.00000 -300.83626 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 -406.70245 228.98330 -635.68575 277.32765 DYNA PROP> 21.64620 -404.55147 236.45859 2.15098 150.85259 DYNA INTERN> 89.72623 114.68455 0.00000 32.18527 30.57343 DYNA EXTERN> -169.12253 -461.67717 0.00000 -272.05554 0.00000 DYNA PRESS> 0.00000 -100.56840 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> 1107200 2214.40000 -406.70245 228.98330 -635.68575 277.32765 DYNA PROP> 21.64620 -406.03310 236.45859 0.66934 150.85259 DYNA INTERN> 89.72623 114.68455 0.00000 32.18527 30.57343 DYNA EXTERN> -169.12253 -461.67717 0.00000 -272.05554 0.00000 DYNA PRESS> 0.00000 -100.56840 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 -406.65467 244.11440 -650.76907 295.65332 DYNA PROP> 21.49601 -404.55782 251.52453 2.09685 405.67299 DYNA INTERN> 80.87302 103.65021 0.00000 32.31465 35.85993 DYNA EXTERN> -161.68337 -473.00483 0.00000 -268.77868 0.00000 DYNA PRESS> 0.00000 -270.44866 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 -407.14777 241.41333 -648.56110 292.38198 DYNA PROP> 20.52509 -404.49271 248.47588 2.65506 197.14963 DYNA INTERN> 69.91120 116.09722 0.00000 35.83413 33.01438 DYNA EXTERN> -167.94968 -468.29390 0.00000 -267.17444 0.00000 DYNA PRESS> 0.00000 -131.43309 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> 1107400 2214.80000 -407.14777 241.41333 -648.56110 292.38198 DYNA PROP> 20.52509 -405.01174 248.47588 2.13603 197.14963 DYNA INTERN> 69.91120 116.09722 0.00000 35.83413 33.01438 DYNA EXTERN> -167.94968 -468.29390 0.00000 -267.17444 0.00000 DYNA PRESS> 0.00000 -131.43309 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 -406.76478 242.06461 -648.82939 293.17076 DYNA PROP> 21.11532 -404.31349 249.38935 2.45130 415.75045 DYNA INTERN> 81.32636 104.77830 0.00000 39.97883 29.57845 DYNA EXTERN> -167.25691 -468.56705 0.00000 -268.66736 0.00000 DYNA PRESS> 0.00000 -277.16697 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 -406.98346 233.13206 -640.11552 282.35232 DYNA PROP> 21.84398 -404.37938 240.55989 2.60408 417.59525 DYNA INTERN> 83.56996 108.94816 0.00000 37.42773 41.68046 DYNA EXTERN> -166.52867 -478.83148 0.00000 -266.38168 0.00000 DYNA PRESS> 0.00000 -278.39683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98346 233.13206 -640.11552 282.35232 DYNA PROP> 21.84398 -403.92383 240.55989 3.05963 417.59525 DYNA INTERN> 83.56996 108.94816 0.00000 37.42773 41.68046 DYNA EXTERN> -166.52867 -478.83148 0.00000 -266.38168 0.00000 DYNA PRESS> 0.00000 -278.39683 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 -406.96920 244.03109 -651.00030 295.55243 DYNA PROP> 20.60182 -404.36193 251.38741 2.60727 354.76097 DYNA INTERN> 72.88976 118.09579 0.00000 37.32002 37.54409 DYNA EXTERN> -167.73203 -483.08032 0.00000 -266.03760 0.00000 DYNA PRESS> 0.00000 -236.50732 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 -407.03809 258.84173 -665.87982 313.48998 DYNA PROP> 21.08663 -404.35849 266.18091 2.67960 644.67443 DYNA INTERN> 77.21161 106.47759 0.00000 30.83526 32.09981 DYNA EXTERN> -169.36474 -474.89314 0.00000 -268.24622 0.00000 DYNA PRESS> 0.00000 -429.78295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.03809 258.84173 -665.87982 313.48998 DYNA PROP> 21.08663 -404.57947 266.18091 2.45862 644.67443 DYNA INTERN> 77.21161 106.47759 0.00000 30.83526 32.09981 DYNA EXTERN> -169.36474 -474.89314 0.00000 -268.24622 0.00000 DYNA PRESS> 0.00000 -429.78295 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 -406.37139 250.47564 -656.84702 303.35758 DYNA PROP> 22.24347 -404.54257 258.36652 1.82881 288.21732 DYNA INTERN> 88.46655 104.45120 0.00000 33.95715 33.93372 DYNA EXTERN> -166.01872 -482.28633 0.00000 -269.35059 0.00000 DYNA PRESS> 0.00000 -192.14488 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 -406.62965 238.13588 -644.76553 288.41257 DYNA PROP> 21.78057 -404.52515 245.77244 2.10450 421.69247 DYNA INTERN> 83.48860 115.47156 0.00000 31.41034 40.55983 DYNA EXTERN> -179.69088 -470.17470 0.00000 -265.83028 0.00000 DYNA PRESS> 0.00000 -281.12831 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.92109 243.28728 -650.20837 294.65157 AVER PROP> 21.30658 -404.48380 250.59829 2.43730 259.06431 AVER INTERN> 80.61726 110.47558 0.00000 34.27778 35.28714 AVER EXTERN> -168.32119 -474.09887 0.00000 -268.44609 0.00000 AVER PRESS> 0.00000 -172.70954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2216.00000 0.38795 8.51105 8.76039 10.30795 FLUC PROP> 0.59940 0.10659 8.27349 0.41581 232.59571 FLUC INTERN> 5.95210 7.22128 0.00000 4.11785 4.09540 FLUC EXTERN> 5.63665 7.24217 0.00000 2.36720 0.00000 FLUC PRESS> 0.00000 155.06381 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.66621261E-04 1.66621261E-04 E AT STEP 0 : -404.56719 -404.56719 CORR. COEFFICIENT : 0.45124269 0.45124269 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62965 238.13588 -644.76553 288.41257 DYNA PROP> 21.78057 -400.49540 245.77244 6.13425 421.69247 DYNA INTERN> 83.48860 115.47156 0.00000 31.41034 40.55983 DYNA EXTERN> -179.69088 -470.17470 0.00000 -265.83028 0.00000 DYNA PRESS> 0.00000 -281.12831 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 -406.95556 240.95653 -647.91210 291.82874 DYNA PROP> 21.59162 -404.52248 248.28705 2.43308 483.53283 DYNA INTERN> 83.69827 109.88689 0.00000 36.28004 37.64739 DYNA EXTERN> -178.12111 -472.59408 0.00000 -264.70949 0.00000 DYNA PRESS> 0.00000 -322.35522 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 -406.83517 232.34272 -639.17789 281.39633 DYNA PROP> 21.59503 -404.62480 239.71784 2.21037 699.61659 DYNA INTERN> 92.30931 113.61119 0.00000 30.87560 36.00799 DYNA EXTERN> -169.57224 -473.04407 0.00000 -269.36567 0.00000 DYNA PRESS> 0.00000 -466.41106 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> 1108200 2216.40000 -406.83517 232.34272 -639.17789 281.39633 DYNA PROP> 21.59503 -405.08185 239.71784 1.75332 699.61659 DYNA INTERN> 92.30931 113.61119 0.00000 30.87560 36.00799 DYNA EXTERN> -169.57224 -473.04407 0.00000 -269.36567 0.00000 DYNA PRESS> 0.00000 -466.41106 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 -406.32945 239.28557 -645.61502 289.80500 DYNA PROP> 21.85380 -404.55571 246.76955 1.77374 105.07807 DYNA INTERN> 75.54601 106.43938 0.00000 35.29340 37.13877 DYNA EXTERN> -163.53986 -464.69372 0.00000 -271.79899 0.00000 DYNA PRESS> 0.00000 -70.05205 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 -406.92318 240.64079 -647.56397 291.44634 DYNA PROP> 20.74301 -404.29276 247.36200 2.63042 1.96874 DYNA INTERN> 82.54881 106.74672 0.00000 28.96441 34.24595 DYNA EXTERN> -155.74599 -476.98877 0.00000 -267.33510 0.00000 DYNA PRESS> 0.00000 -1.31250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92318 240.64079 -647.56397 291.44634 DYNA PROP> 20.74301 -405.48008 247.36200 1.44310 1.96874 DYNA INTERN> 82.54881 106.74672 0.00000 28.96441 34.24595 DYNA EXTERN> -155.74599 -476.98877 0.00000 -267.33510 0.00000 DYNA PRESS> 0.00000 -1.31250 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 -406.37765 242.53739 -648.91504 293.74336 DYNA PROP> 20.98072 -404.49404 249.71241 1.88361 508.32055 DYNA INTERN> 79.43259 118.91916 0.00000 33.96905 42.82030 DYNA EXTERN> -180.41074 -469.58740 0.00000 -274.05798 0.00000 DYNA PRESS> 0.00000 -338.88037 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 -407.15596 249.58093 -656.73689 302.27397 DYNA PROP> 19.92855 -404.39889 255.93482 2.75707 534.57703 DYNA INTERN> 75.92671 110.02189 0.00000 34.29967 31.40884 DYNA EXTERN> -168.10418 -471.28966 0.00000 -269.00016 0.00000 DYNA PRESS> 0.00000 -356.38469 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.15596 249.58093 -656.73689 302.27397 DYNA PROP> 19.92855 -403.44900 255.93482 3.70696 534.57703 DYNA INTERN> 75.92671 110.02189 0.00000 34.29967 31.40884 DYNA EXTERN> -168.10418 -471.28966 0.00000 -269.00016 0.00000 DYNA PRESS> 0.00000 -356.38469 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 -406.03269 234.33498 -640.36767 283.80920 DYNA PROP> 21.33310 -404.54237 241.68802 1.49033 145.60094 DYNA INTERN> 85.36905 115.05123 0.00000 30.33203 38.77540 DYNA EXTERN> -169.21286 -468.14991 0.00000 -272.53260 0.00000 DYNA PRESS> 0.00000 -97.06730 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 -406.41073 233.57928 -639.99001 282.89396 DYNA PROP> 21.01969 -404.49478 240.72392 1.91595 396.04742 DYNA INTERN> 76.89856 114.90967 0.00000 37.83625 40.88826 DYNA EXTERN> -167.09208 -473.11859 0.00000 -270.31207 0.00000 DYNA PRESS> 0.00000 -264.03161 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41073 233.57928 -639.99001 282.89396 DYNA PROP> 21.01969 -405.11044 240.72392 1.30029 396.04742 DYNA INTERN> 76.89856 114.90967 0.00000 37.83625 40.88826 DYNA EXTERN> -167.09208 -473.11859 0.00000 -270.31207 0.00000 DYNA PRESS> 0.00000 -264.03161 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 -406.04788 233.62692 -639.67479 282.95165 DYNA PROP> 21.46452 -404.44821 241.00009 1.59967 -260.70934 DYNA INTERN> 77.30989 125.27001 0.00000 40.27858 30.91029 DYNA EXTERN> -170.06292 -477.07783 0.00000 -266.30281 0.00000 DYNA PRESS> 0.00000 173.80623 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 -406.78239 244.84467 -651.62706 296.53777 DYNA PROP> 20.53336 -404.42612 251.81123 2.35627 411.98126 DYNA INTERN> 78.39308 113.07380 0.00000 29.12539 40.68598 DYNA EXTERN> -160.28720 -486.39382 0.00000 -266.22429 0.00000 DYNA PRESS> 0.00000 -274.65418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.78403 243.11797 -649.90200 294.44652 AVER PROP> 20.86510 -404.46958 250.06418 2.31445 253.27019 AVER INTERN> 78.73932 109.87022 0.00000 34.71994 36.49112 AVER EXTERN> -169.15642 -471.45144 0.00000 -269.11472 0.00000 AVER PRESS> 0.00000 -168.84679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2218.00000 0.40152 8.46181 8.71620 10.24832 FLUC PROP> 0.69018 0.10611 8.26836 0.41480 272.47835 FLUC INTERN> 5.83378 6.39382 0.00000 4.68069 4.59686 FLUC EXTERN> 7.22936 5.98485 0.00000 2.91623 0.00000 FLUC PRESS> 0.00000 181.65223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30818710E-04 2.30818710E-04 E AT STEP 0 : -404.58510 -404.58510 CORR. COEFFICIENT : 0.62794603 0.62794603 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78239 244.84467 -651.62706 296.53777 DYNA PROP> 20.53336 -404.54896 251.81123 2.23343 411.98126 DYNA INTERN> 78.39308 113.07380 0.00000 29.12539 40.68598 DYNA EXTERN> -160.28720 -486.39382 0.00000 -266.22429 0.00000 DYNA PRESS> 0.00000 -274.65418 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 -406.61574 241.76971 -648.38545 292.81361 DYNA PROP> 21.19718 -404.55696 248.82910 2.05877 533.60144 DYNA INTERN> 87.33080 104.97112 0.00000 33.81688 33.67508 DYNA EXTERN> -160.82203 -479.33841 0.00000 -268.01889 0.00000 DYNA PRESS> 0.00000 -355.73430 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 -406.86471 232.35751 -639.22222 281.41424 DYNA PROP> 20.17469 -404.47302 238.94593 2.39168 309.18376 DYNA INTERN> 75.03831 107.20887 0.00000 42.40998 34.87646 DYNA EXTERN> -158.90484 -466.59287 0.00000 -273.25813 0.00000 DYNA PRESS> 0.00000 -206.12251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.86471 232.35751 -639.22222 281.41424 DYNA PROP> 20.17469 -405.58158 238.94593 1.28312 309.18376 DYNA INTERN> 75.03831 107.20887 0.00000 42.40998 34.87646 DYNA EXTERN> -158.90484 -466.59287 0.00000 -273.25813 0.00000 DYNA PRESS> 0.00000 -206.12251 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 -407.35772 246.60971 -653.96743 298.67546 DYNA PROP> 19.64987 -404.39109 252.73724 2.96663 514.31486 DYNA INTERN> 69.37721 116.29152 0.00000 36.31571 40.52205 DYNA EXTERN> -168.59955 -473.71866 0.00000 -274.15572 0.00000 DYNA PRESS> 0.00000 -342.87657 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 -406.92642 229.22144 -636.14786 277.61606 DYNA PROP> 19.66954 -404.57077 235.77961 2.35566 436.04501 DYNA INTERN> 67.28197 122.03368 0.00000 35.06625 42.45348 DYNA EXTERN> -170.08847 -456.19336 0.00000 -276.70142 0.00000 DYNA PRESS> 0.00000 -290.69667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.92642 229.22144 -636.14786 277.61606 DYNA PROP> 19.66954 -405.51023 235.77961 1.41619 436.04501 DYNA INTERN> 67.28197 122.03368 0.00000 35.06625 42.45348 DYNA EXTERN> -170.08847 -456.19336 0.00000 -276.70142 0.00000 DYNA PRESS> 0.00000 -290.69667 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 -406.28782 235.45385 -641.74167 285.16430 DYNA PROP> 20.43093 -404.59596 242.71125 1.69187 672.06761 DYNA INTERN> 74.36017 121.69358 0.00000 37.83236 31.14819 DYNA EXTERN> -172.79480 -456.89944 0.00000 -277.08173 0.00000 DYNA PRESS> 0.00000 -448.04507 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 -406.80906 241.84449 -648.65355 292.90417 DYNA PROP> 20.31269 -404.48880 248.34570 2.32026 403.87475 DYNA INTERN> 81.23789 109.15524 0.00000 32.20026 28.92488 DYNA EXTERN> -169.45162 -456.24529 0.00000 -274.47490 0.00000 DYNA PRESS> 0.00000 -269.24984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.80906 241.84449 -648.65355 292.90417 DYNA PROP> 20.31269 -404.83521 248.34570 1.97384 403.87475 DYNA INTERN> 81.23789 109.15524 0.00000 32.20026 28.92488 DYNA EXTERN> -169.45162 -456.24529 0.00000 -274.47490 0.00000 DYNA PRESS> 0.00000 -269.24984 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 -406.57138 246.72702 -653.29840 298.81753 DYNA PROP> 20.73454 -404.52594 253.57318 2.04544 254.04806 DYNA INTERN> 80.62842 99.98557 0.00000 35.23403 29.35242 DYNA EXTERN> -166.05291 -464.52245 0.00000 -267.92348 0.00000 DYNA PRESS> 0.00000 -169.36537 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 -406.51131 242.89829 -649.40960 294.18045 DYNA PROP> 20.49261 -404.29614 249.44250 2.21517 331.78672 DYNA INTERN> 79.46403 107.95965 0.00000 27.47367 36.58304 DYNA EXTERN> -164.15221 -473.57961 0.00000 -263.15818 0.00000 DYNA PRESS> 0.00000 -221.19115 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.51131 242.89829 -649.40960 294.18045 DYNA PROP> 20.49261 -402.56191 249.44250 3.94941 331.78672 DYNA INTERN> 79.46403 107.95965 0.00000 27.47367 36.58304 DYNA EXTERN> -164.15221 -473.57961 0.00000 -263.15818 0.00000 DYNA PRESS> 0.00000 -221.19115 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 -406.28617 245.72537 -652.01154 297.60440 DYNA PROP> 20.76160 -404.33880 252.54498 1.94737 142.87525 DYNA INTERN> 75.12114 117.75243 0.00000 29.55381 37.13027 DYNA EXTERN> -167.36864 -478.97410 0.00000 -265.22644 0.00000 DYNA PRESS> 0.00000 -95.25017 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 -406.54531 251.18138 -657.72668 304.21232 DYNA PROP> 20.37304 -404.39028 257.78527 2.15502 -79.53753 DYNA INTERN> 74.31259 105.69656 0.00000 38.56108 42.91647 DYNA EXTERN> -165.94572 -486.99471 0.00000 -266.27296 0.00000 DYNA PRESS> 0.00000 53.02502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.68564 243.41714 -650.10277 294.80884 AVER PROP> 20.41418 -404.45991 250.09559 2.22572 264.50267 AVER INTERN> 76.23004 110.67619 0.00000 34.66701 34.16779 AVER EXTERN> -166.12956 -469.28084 0.00000 -270.43340 0.00000 AVER PRESS> 0.00000 -176.33511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2220.00000 0.39931 8.74133 8.97909 10.58685 FLUC PROP> 0.64311 0.10279 8.50365 0.41575 270.20507 FLUC INTERN> 6.17258 6.72609 0.00000 3.84535 4.04994 FLUC EXTERN> 6.68454 7.86502 0.00000 4.28882 0.00000 FLUC PRESS> 0.00000 180.13671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.67186195E-04 1.67186195E-04 E AT STEP 0 : -404.54359 -404.54359 CORR. COEFFICIENT : 0.46952894 0.46952894 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54531 251.18138 -657.72668 304.21232 DYNA PROP> 20.37304 -405.83766 257.78527 0.70764 -79.53753 DYNA INTERN> 74.31259 105.69656 0.00000 38.56108 42.91647 DYNA EXTERN> -165.94572 -486.99471 0.00000 -266.27296 0.00000 DYNA PRESS> 0.00000 53.02502 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 -406.12240 236.64214 -642.76454 286.60347 DYNA PROP> 20.78953 -404.39145 243.56475 1.73095 8.48534 DYNA INTERN> 78.50749 117.81776 0.00000 37.02917 33.68293 DYNA EXTERN> -160.58508 -484.74585 0.00000 -264.47096 0.00000 DYNA PRESS> 0.00000 -5.65689 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 -406.41661 238.27185 -644.68847 288.57726 DYNA PROP> 20.83143 -404.42132 245.00653 1.99529 424.12021 DYNA INTERN> 78.26860 118.10758 0.00000 36.11788 34.28483 DYNA EXTERN> -163.89254 -481.81913 0.00000 -265.75569 0.00000 DYNA PRESS> 0.00000 -282.74680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41661 238.27185 -644.68847 288.57726 DYNA PROP> 20.83143 -405.18935 245.00653 1.22726 424.12021 DYNA INTERN> 78.26860 118.10758 0.00000 36.11788 34.28483 DYNA EXTERN> -163.89254 -481.81913 0.00000 -265.75569 0.00000 DYNA PRESS> 0.00000 -282.74680 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 -406.27632 249.30500 -655.58133 301.93980 DYNA PROP> 20.59360 -404.31026 255.88747 1.96606 170.56703 DYNA INTERN> 65.22782 105.23283 0.00000 49.84272 39.90038 DYNA EXTERN> -170.75897 -479.83249 0.00000 -265.19362 0.00000 DYNA PRESS> 0.00000 -113.71136 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 -405.92523 234.16848 -640.09371 283.60756 DYNA PROP> 20.36144 -404.20376 240.97941 1.72147 -31.63406 DYNA INTERN> 72.67852 119.24083 0.00000 40.67064 37.43604 DYNA EXTERN> -169.90548 -478.58446 0.00000 -261.62979 0.00000 DYNA PRESS> 0.00000 21.08937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.92523 234.16848 -640.09371 283.60756 DYNA PROP> 20.36144 -404.73463 240.97941 1.19060 -31.63406 DYNA INTERN> 72.67852 119.24083 0.00000 40.67064 37.43604 DYNA EXTERN> -169.90548 -478.58446 0.00000 -261.62979 0.00000 DYNA PRESS> 0.00000 21.08937 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 -406.51927 247.89522 -654.41448 300.23236 DYNA PROP> 20.44630 -404.32913 254.51042 2.19014 183.61574 DYNA INTERN> 76.78463 117.56661 0.00000 29.78555 37.96875 DYNA EXTERN> -169.62751 -485.34894 0.00000 -261.54360 0.00000 DYNA PRESS> 0.00000 -122.41049 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 -406.48448 246.67033 -653.15481 298.74887 DYNA PROP> 20.28051 -404.51594 253.33299 1.96854 421.64790 DYNA INTERN> 74.42939 107.76058 0.00000 35.54374 34.35570 DYNA EXTERN> -175.86830 -462.68647 0.00000 -266.68944 0.00000 DYNA PRESS> 0.00000 -281.09860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48448 246.67033 -653.15481 298.74887 DYNA PROP> 20.28051 -404.32529 253.33299 2.15919 421.64790 DYNA INTERN> 74.42939 107.76058 0.00000 35.54374 34.35570 DYNA EXTERN> -175.86830 -462.68647 0.00000 -266.68944 0.00000 DYNA PRESS> 0.00000 -281.09860 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 -406.27958 232.99915 -639.27873 282.19135 DYNA PROP> 20.49964 -404.32531 239.65405 1.95428 -24.77854 DYNA INTERN> 70.92254 108.95274 0.00000 36.49060 42.52759 DYNA EXTERN> -161.86002 -471.90135 0.00000 -264.41082 0.00000 DYNA PRESS> 0.00000 16.51903 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 -406.10610 225.58462 -631.69072 273.21142 DYNA PROP> 20.89149 -404.27542 232.40985 1.83068 -129.03019 DYNA INTERN> 80.92217 109.94318 0.00000 39.68095 42.28211 DYNA EXTERN> -169.71814 -468.28677 0.00000 -266.51421 0.00000 DYNA PRESS> 0.00000 86.02013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.10610 225.58462 -631.69072 273.21142 DYNA PROP> 20.89149 -401.95448 232.40985 4.15162 -129.03019 DYNA INTERN> 80.92217 109.94318 0.00000 39.68095 42.28211 DYNA EXTERN> -169.71814 -468.28677 0.00000 -266.51421 0.00000 DYNA PRESS> 0.00000 86.02013 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 -406.45964 232.77529 -639.23493 281.92023 DYNA PROP> 20.87648 -404.30796 239.54688 2.15168 635.77898 DYNA INTERN> 78.93468 105.57930 0.00000 44.47775 37.59546 DYNA EXTERN> -172.25525 -465.61066 0.00000 -267.95620 0.00000 DYNA PRESS> 0.00000 -423.85265 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 -406.16239 245.34392 -651.50631 297.14242 DYNA PROP> 21.09760 -404.29129 252.43399 1.87110 226.84186 DYNA INTERN> 78.52260 101.75168 0.00000 36.17575 37.90970 DYNA EXTERN> -170.25546 -474.25269 0.00000 -261.35789 0.00000 DYNA PRESS> 0.00000 -151.22791 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.50426 244.49191 -650.99617 296.11053 AVER PROP> 20.38973 -404.32122 251.04003 2.18304 240.18975 AVER INTERN> 76.16083 109.08866 0.00000 36.55867 35.86043 AVER EXTERN> -167.42428 -476.60250 0.00000 -264.63799 0.00000 AVER PRESS> 0.00000 -160.12650 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2222.00000 0.35720 8.54104 8.76325 10.34428 FLUC PROP> 0.58798 0.08287 8.32604 0.37477 265.25231 FLUC INTERN> 6.14151 7.21652 0.00000 4.80997 3.63402 FLUC EXTERN> 7.24090 7.80809 0.00000 1.92033 0.00000 FLUC PRESS> 0.00000 176.83488 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.50679653E-05 7.50679653E-05 E AT STEP 0 : -404.35879 -404.35879 CORR. COEFFICIENT : 0.26148618 0.26148618 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16239 245.34392 -651.50631 297.14242 DYNA PROP> 21.09760 -403.41272 252.43399 2.74967 226.84186 DYNA INTERN> 78.52260 101.75168 0.00000 36.17575 37.90970 DYNA EXTERN> -170.25546 -474.25269 0.00000 -261.35789 0.00000 DYNA PRESS> 0.00000 -151.22791 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 -406.57087 251.49914 -658.07001 304.59717 DYNA PROP> 20.63557 -404.18569 258.23483 2.38518 189.19219 DYNA INTERN> 74.41327 107.29735 0.00000 30.82403 32.78973 DYNA EXTERN> -165.37736 -470.00927 0.00000 -268.00776 0.00000 DYNA PRESS> 0.00000 -126.12812 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 -407.07501 233.20580 -640.28082 282.44163 DYNA PROP> 20.57185 -404.52747 239.75696 2.54754 657.68389 DYNA INTERN> 78.92093 124.02398 0.00000 30.62206 27.17710 DYNA EXTERN> -167.86212 -461.81259 0.00000 -271.35019 0.00000 DYNA PRESS> 0.00000 -438.45593 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.07501 233.20580 -640.28082 282.44163 DYNA PROP> 20.57185 -405.82513 239.75696 1.24988 657.68389 DYNA INTERN> 78.92093 124.02398 0.00000 30.62206 27.17710 DYNA EXTERN> -167.86212 -461.81259 0.00000 -271.35019 0.00000 DYNA PRESS> 0.00000 -438.45593 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 -406.45429 234.12683 -640.58112 283.55711 DYNA PROP> 21.66250 -404.42658 241.27661 2.02772 265.70002 DYNA INTERN> 82.60436 105.13002 0.00000 33.54721 36.73488 DYNA EXTERN> -150.78706 -483.13746 0.00000 -264.67306 0.00000 DYNA PRESS> 0.00000 -177.13334 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 -406.53729 231.63605 -638.17334 280.54047 DYNA PROP> 21.20942 -404.35443 238.64043 2.18286 -343.29621 DYNA INTERN> 69.04028 117.35242 0.00000 29.96286 45.90077 DYNA EXTERN> -164.20445 -472.34108 0.00000 -263.88413 0.00000 DYNA PRESS> 0.00000 228.86414 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53729 231.63605 -638.17334 280.54047 DYNA PROP> 21.20942 -403.88332 238.64043 2.65397 -343.29621 DYNA INTERN> 69.04028 117.35242 0.00000 29.96286 45.90077 DYNA EXTERN> -164.20445 -472.34108 0.00000 -263.88413 0.00000 DYNA PRESS> 0.00000 228.86414 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 -406.89855 234.99853 -641.89709 284.61286 DYNA PROP> 20.25582 -404.31922 241.57557 2.57933 629.43913 DYNA INTERN> 75.83750 109.95632 0.00000 37.67263 39.43643 DYNA EXTERN> -172.16647 -467.53829 0.00000 -265.09519 0.00000 DYNA PRESS> 0.00000 -419.62609 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 -406.82536 233.88447 -640.70983 283.26359 DYNA PROP> 20.68874 -404.34359 240.69704 2.48177 -192.55004 DYNA INTERN> 76.36617 110.20029 0.00000 40.14798 36.59481 DYNA EXTERN> -163.37026 -477.26119 0.00000 -263.38763 0.00000 DYNA PRESS> 0.00000 128.36669 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.82536 233.88447 -640.70983 283.26359 DYNA PROP> 20.68874 -403.58508 240.69704 3.24028 -192.55004 DYNA INTERN> 76.36617 110.20029 0.00000 40.14798 36.59481 DYNA EXTERN> -163.37026 -477.26119 0.00000 -263.38763 0.00000 DYNA PRESS> 0.00000 128.36669 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 -406.70669 249.14648 -655.85316 301.74780 DYNA PROP> 21.08022 -404.39951 255.97843 2.30718 -297.88546 DYNA INTERN> 77.58073 101.88140 0.00000 29.82878 32.45131 DYNA EXTERN> -161.17083 -470.21791 0.00000 -266.20664 0.00000 DYNA PRESS> 0.00000 198.59031 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 -406.60173 244.65157 -651.25330 296.30390 DYNA PROP> 20.91119 -404.38177 251.62335 2.21996 371.48064 DYNA INTERN> 88.79309 104.25076 0.00000 28.93589 28.01689 DYNA EXTERN> -168.44632 -467.33414 0.00000 -265.46947 0.00000 DYNA PRESS> 0.00000 -247.65376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60173 244.65157 -651.25330 296.30390 DYNA PROP> 20.91119 -404.03828 251.62335 2.56345 371.48064 DYNA INTERN> 88.79309 104.25076 0.00000 28.93589 28.01689 DYNA EXTERN> -168.44632 -467.33414 0.00000 -265.46947 0.00000 DYNA PRESS> 0.00000 -247.65376 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 -406.14573 223.69203 -629.83776 270.91926 DYNA PROP> 21.26488 -404.31222 231.05870 1.83350 173.49612 DYNA INTERN> 84.77823 110.61141 0.00000 38.23436 31.83685 DYNA EXTERN> -160.38885 -470.61643 0.00000 -264.29334 0.00000 DYNA PRESS> 0.00000 -115.66408 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 -406.41551 235.05172 -641.46723 284.67727 DYNA PROP> 20.63741 -404.47659 242.06906 1.93892 598.56695 DYNA INTERN> 79.35867 111.34513 0.00000 34.49237 43.02158 DYNA EXTERN> -173.80150 -464.24126 0.00000 -271.64223 0.00000 DYNA PRESS> 0.00000 -399.04463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.64470 242.00520 -648.64990 293.09881 AVER PROP> 20.81318 -404.35701 248.86952 2.28769 233.96900 AVER INTERN> 76.68012 108.58065 0.00000 35.08434 35.48995 AVER EXTERN> -167.12449 -470.89636 0.00000 -266.46412 0.00000 AVER PRESS> 0.00000 -155.97933 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2224.00000 0.37566 8.55766 8.78609 10.36440 FLUC PROP> 0.65166 0.07749 8.34803 0.40228 284.27561 FLUC INTERN> 6.05681 7.17643 0.00000 3.77448 4.29153 FLUC EXTERN> 6.39555 5.77535 0.00000 2.25953 0.00000 FLUC PRESS> 0.00000 189.51707 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.45312679E-05 1.45312679E-05 E AT STEP 0 : -404.36428 -404.36428 CORR. COEFFICIENT : 5.41362385E-02 5.41362385E-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> 1112000 2224.00000 -406.41551 235.05172 -641.46723 284.67727 DYNA PROP> 20.63741 -405.26019 242.06906 1.15532 598.56695 DYNA INTERN> 79.35867 111.34513 0.00000 34.49237 43.02158 DYNA EXTERN> -173.80150 -464.24126 0.00000 -271.64223 0.00000 DYNA PRESS> 0.00000 -399.04463 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 -406.71422 251.90672 -658.62094 305.09080 DYNA PROP> 20.30463 -404.31240 258.47683 2.40182 -93.99769 DYNA INTERN> 71.69717 107.54146 0.00000 38.27253 29.19769 DYNA EXTERN> -171.65112 -465.87660 0.00000 -267.80207 0.00000 DYNA PRESS> 0.00000 62.66513 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 -406.65399 246.35095 -653.00494 298.36206 DYNA PROP> 20.75916 -404.38186 253.01609 2.27213 716.97461 DYNA INTERN> 74.18554 110.51680 0.00000 35.25250 35.29121 DYNA EXTERN> -174.60687 -461.33713 0.00000 -272.30698 0.00000 DYNA PRESS> 0.00000 -477.98308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65399 246.35095 -653.00494 298.36206 DYNA PROP> 20.75916 -401.72621 253.01609 4.92778 716.97461 DYNA INTERN> 74.18554 110.51680 0.00000 35.25250 35.29121 DYNA EXTERN> -174.60687 -461.33713 0.00000 -272.30698 0.00000 DYNA PRESS> 0.00000 -477.98308 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 -407.26608 255.89077 -663.15685 309.91599 DYNA PROP> 19.42859 -404.42378 262.04443 2.84230 459.61705 DYNA INTERN> 68.10114 118.84210 0.00000 33.64389 34.05286 DYNA EXTERN> -177.19309 -467.01762 0.00000 -273.58612 0.00000 DYNA PRESS> 0.00000 -306.41136 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 -406.59675 251.55220 -658.14895 304.66144 DYNA PROP> 20.14090 -404.27967 257.97923 2.31708 504.95148 DYNA INTERN> 73.66367 102.73879 0.00000 38.34657 35.95272 DYNA EXTERN> -173.86540 -465.05465 0.00000 -269.93066 0.00000 DYNA PRESS> 0.00000 -336.63432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59675 251.55220 -658.14895 304.66144 DYNA PROP> 20.14090 -405.66358 257.97923 0.93317 504.95148 DYNA INTERN> 73.66367 102.73879 0.00000 38.34657 35.95272 DYNA EXTERN> -173.86540 -465.05465 0.00000 -269.93066 0.00000 DYNA PRESS> 0.00000 -336.63432 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 -406.12039 250.10101 -656.22141 302.90386 DYNA PROP> 20.51842 -404.24956 256.73513 1.87083 392.82363 DYNA INTERN> 83.43163 100.37533 0.00000 38.24971 33.64063 DYNA EXTERN> -167.53246 -481.42197 0.00000 -262.96427 0.00000 DYNA PRESS> 0.00000 -261.88242 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 -406.78844 252.08362 -658.87206 305.30504 DYNA PROP> 19.37538 -404.22853 258.02747 2.55992 331.71356 DYNA INTERN> 68.29855 112.71770 0.00000 35.20396 36.36020 DYNA EXTERN> -164.36006 -483.69591 0.00000 -263.39650 0.00000 DYNA PRESS> 0.00000 -221.14237 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78844 252.08362 -658.87206 305.30504 DYNA PROP> 19.37538 -403.34258 258.02747 3.44586 331.71356 DYNA INTERN> 68.29855 112.71770 0.00000 35.20396 36.36020 DYNA EXTERN> -164.36006 -483.69591 0.00000 -263.39650 0.00000 DYNA PRESS> 0.00000 -221.14237 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 -406.20430 246.93133 -653.13564 299.06498 DYNA PROP> 20.10651 -404.15343 253.43760 2.05088 417.66280 DYNA INTERN> 71.80337 117.51105 0.00000 39.12958 40.24812 DYNA EXTERN> -188.69584 -466.51737 0.00000 -266.61454 0.00000 DYNA PRESS> 0.00000 -278.44187 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 -406.23560 249.33467 -655.57027 301.97572 DYNA PROP> 20.24723 -404.17392 255.90272 2.06168 41.76281 DYNA INTERN> 73.52237 103.91874 0.00000 35.75366 38.08578 DYNA EXTERN> -167.82094 -472.97519 0.00000 -266.05468 0.00000 DYNA PRESS> 0.00000 -27.84188 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23560 249.33467 -655.57027 301.97572 DYNA PROP> 20.24723 -404.95991 255.90272 1.27568 41.76281 DYNA INTERN> 73.52237 103.91874 0.00000 35.75366 38.08578 DYNA EXTERN> -167.82094 -472.97519 0.00000 -266.05468 0.00000 DYNA PRESS> 0.00000 -27.84188 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 -406.41872 239.85661 -646.27533 290.49660 DYNA PROP> 19.64704 -404.10312 246.21642 2.31559 -220.81450 DYNA INTERN> 74.42409 112.36575 0.00000 39.05778 40.13355 DYNA EXTERN> -168.55593 -479.85728 0.00000 -263.84329 0.00000 DYNA PRESS> 0.00000 147.20967 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 -406.21409 243.90634 -650.12043 295.40133 DYNA PROP> 20.93191 -404.22720 250.67639 1.98689 531.76584 DYNA INTERN> 77.96697 114.98883 0.00000 37.03930 35.81786 DYNA EXTERN> -166.85582 -485.77176 0.00000 -263.30582 0.00000 DYNA PRESS> 0.00000 -354.51056 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.44072 243.40971 -649.85043 294.79985 AVER PROP> 20.22897 -404.25786 249.95767 2.18286 237.19324 AVER INTERN> 74.35710 109.46959 0.00000 38.02012 36.47239 AVER EXTERN> -167.92624 -473.61330 0.00000 -266.63009 0.00000 AVER PRESS> 0.00000 -158.12883 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2226.00000 0.34786 7.86594 8.06602 9.52664 FLUC PROP> 0.56723 0.10880 7.64783 0.35385 264.70627 FLUC INTERN> 5.51744 7.39873 0.00000 4.04289 4.10039 FLUC EXTERN> 7.04884 5.92701 0.00000 3.08122 0.00000 FLUC PRESS> 0.00000 176.47085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.00643578E-04 3.00643578E-04 E AT STEP 0 : -404.40833 -404.40833 CORR. COEFFICIENT : 0.79770029 0.79770029 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.21409 243.90634 -650.12043 295.40133 DYNA PROP> 20.93191 -404.56446 250.67639 1.64963 531.76584 DYNA INTERN> 77.96697 114.98883 0.00000 37.03930 35.81786 DYNA EXTERN> -166.85582 -485.77176 0.00000 -263.30582 0.00000 DYNA PRESS> 0.00000 -354.51056 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 -406.86114 242.34372 -649.20487 293.50881 DYNA PROP> 19.56526 -404.19535 248.32911 2.66579 222.09579 DYNA INTERN> 78.53681 112.56887 0.00000 37.11078 38.67719 DYNA EXTERN> -178.02227 -469.01930 0.00000 -269.05695 0.00000 DYNA PRESS> 0.00000 -148.06386 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 -406.23709 237.01540 -643.25250 287.05554 DYNA PROP> 20.80984 -404.30542 243.74214 1.93168 298.46522 DYNA INTERN> 79.88475 109.04009 0.00000 34.58702 39.43215 DYNA EXTERN> -175.71007 -460.91198 0.00000 -269.57445 0.00000 DYNA PRESS> 0.00000 -198.97681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.23709 237.01540 -643.25250 287.05554 DYNA PROP> 20.80984 -404.68715 243.74214 1.54995 298.46522 DYNA INTERN> 79.88475 109.04009 0.00000 34.58702 39.43215 DYNA EXTERN> -175.71007 -460.91198 0.00000 -269.57445 0.00000 DYNA PRESS> 0.00000 -198.97681 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 -406.99941 241.92185 -648.92126 292.99786 DYNA PROP> 20.04438 -404.43250 248.22276 2.56691 701.26389 DYNA INTERN> 79.62949 101.24581 0.00000 31.93013 43.40245 DYNA EXTERN> -167.75653 -462.14169 0.00000 -275.23091 0.00000 DYNA PRESS> 0.00000 -467.50926 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 -406.62032 232.71795 -639.33828 281.85078 DYNA PROP> 20.43750 -404.30412 239.39441 2.31620 -151.31894 DYNA INTERN> 66.22869 120.36781 0.00000 41.97738 36.67515 DYNA EXTERN> -160.28803 -471.55224 0.00000 -272.74704 0.00000 DYNA PRESS> 0.00000 100.87929 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62032 232.71795 -639.33828 281.85078 DYNA PROP> 20.43750 -406.82382 239.39441 -0.20350 -151.31894 DYNA INTERN> 66.22869 120.36781 0.00000 41.97738 36.67515 DYNA EXTERN> -160.28803 -471.55224 0.00000 -272.74704 0.00000 DYNA PRESS> 0.00000 100.87929 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 -406.12256 233.13717 -639.25973 282.35851 DYNA PROP> 21.28211 -404.36419 240.33739 1.75838 67.68406 DYNA INTERN> 80.55653 112.87207 0.00000 32.67030 38.29156 DYNA EXTERN> -168.03175 -466.67115 0.00000 -268.94729 0.00000 DYNA PRESS> 0.00000 -45.12271 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 -406.61166 237.96753 -644.57919 288.20868 DYNA PROP> 20.74476 -404.29328 244.68189 2.31838 148.35031 DYNA INTERN> 78.51795 111.64216 0.00000 29.07838 40.73999 DYNA EXTERN> -188.07434 -444.95587 0.00000 -271.52745 0.00000 DYNA PRESS> 0.00000 -98.90021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61166 237.96753 -644.57919 288.20868 DYNA PROP> 20.74476 -405.31315 244.68189 1.29852 148.35031 DYNA INTERN> 78.51795 111.64216 0.00000 29.07838 40.73999 DYNA EXTERN> -188.07434 -444.95587 0.00000 -271.52745 0.00000 DYNA PRESS> 0.00000 -98.90021 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 -406.49501 240.78923 -647.28423 291.62612 DYNA PROP> 20.94513 -404.12424 247.70136 2.37077 -111.47539 DYNA INTERN> 66.10885 126.14960 0.00000 32.29957 36.60794 DYNA EXTERN> -163.70478 -481.50926 0.00000 -263.23615 0.00000 DYNA PRESS> 0.00000 74.31693 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 -405.82867 234.63991 -640.46858 284.17852 DYNA PROP> 22.34651 -404.25756 242.24780 1.57111 205.25815 DYNA INTERN> 83.20352 118.54143 0.00000 34.38685 35.02453 DYNA EXTERN> -165.34041 -481.01087 0.00000 -265.27363 0.00000 DYNA PRESS> 0.00000 -136.83877 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> 1113800 2227.60000 -405.82867 234.63991 -640.46858 284.17852 DYNA PROP> 22.34651 -402.64869 242.24780 3.17998 205.25815 DYNA INTERN> 83.20352 118.54143 0.00000 34.38685 35.02453 DYNA EXTERN> -165.34041 -481.01087 0.00000 -265.27363 0.00000 DYNA PRESS> 0.00000 -136.83877 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 -406.74510 248.53372 -655.27881 301.00567 DYNA PROP> 20.63540 -404.12373 254.82308 2.62136 607.29568 DYNA INTERN> 81.97691 111.91357 0.00000 31.12291 35.87725 DYNA EXTERN> -171.94244 -474.18717 0.00000 -270.03984 0.00000 DYNA PRESS> 0.00000 -404.86378 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 -406.04433 240.27502 -646.31934 291.00334 DYNA PROP> 21.19994 -404.10854 247.16044 1.93579 294.93613 DYNA INTERN> 77.60302 115.14567 0.00000 32.66262 35.61822 DYNA EXTERN> -168.16979 -473.20131 0.00000 -265.97777 0.00000 DYNA PRESS> 0.00000 -196.62408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.48139 242.11789 -648.59928 293.23530 AVER PROP> 20.80857 -404.24767 248.81880 2.23372 267.97886 AVER INTERN> 78.91352 106.35545 0.00000 34.82586 36.26727 AVER EXTERN> -167.03859 -469.29403 0.00000 -268.62876 0.00000 AVER PRESS> 0.00000 -178.65257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2228.00000 0.38691 8.63779 8.86472 10.46145 FLUC PROP> 0.74264 0.10947 8.39820 0.41260 270.57002 FLUC INTERN> 6.30915 7.43879 0.00000 3.09955 4.18771 FLUC EXTERN> 8.26927 8.57163 0.00000 3.29609 0.00000 FLUC PRESS> 0.00000 180.38002 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30866073E-04 2.30866073E-04 E AT STEP 0 : -404.36322 -404.36322 CORR. COEFFICIENT : 0.60881787 0.60881787 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.04433 240.27502 -646.31934 291.00334 DYNA PROP> 21.19994 -403.83063 247.16044 2.21370 294.93613 DYNA INTERN> 77.60302 115.14567 0.00000 32.66262 35.61822 DYNA EXTERN> -168.16979 -473.20131 0.00000 -265.97777 0.00000 DYNA PRESS> 0.00000 -196.62408 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 -406.22658 241.87690 -648.10347 292.94342 DYNA PROP> 20.93151 -404.12474 248.56937 2.10184 343.60896 DYNA INTERN> 82.94911 103.09938 0.00000 34.16417 38.04271 DYNA EXTERN> -168.19738 -473.80723 0.00000 -264.35423 0.00000 DYNA PRESS> 0.00000 -229.07264 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 -406.03996 238.64984 -644.68980 289.03505 DYNA PROP> 21.39425 -404.32879 245.83980 1.71117 257.01500 DYNA INTERN> 93.33683 108.34988 0.00000 31.92933 30.73674 DYNA EXTERN> -170.42410 -466.80805 0.00000 -271.81043 0.00000 DYNA PRESS> 0.00000 -171.34333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03996 238.64984 -644.68980 289.03505 DYNA PROP> 21.39425 -402.17502 245.83980 3.86494 257.01500 DYNA INTERN> 93.33683 108.34988 0.00000 31.92933 30.73674 DYNA EXTERN> -170.42410 -466.80805 0.00000 -271.81043 0.00000 DYNA PRESS> 0.00000 -171.34333 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 -406.44745 248.61514 -655.06259 301.10429 DYNA PROP> 20.41760 -404.19651 255.39430 2.25094 75.91485 DYNA INTERN> 79.93281 103.38963 0.00000 45.66985 26.11255 DYNA EXTERN> -171.95448 -470.82328 0.00000 -267.38968 0.00000 DYNA PRESS> 0.00000 -50.60990 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 -405.82140 237.57164 -643.39303 287.72921 DYNA PROP> 21.94392 -404.26019 245.10407 1.56120 -363.26865 DYNA INTERN> 76.04572 112.27766 0.00000 36.49718 35.42736 DYNA EXTERN> -168.51211 -464.38758 0.00000 -270.74127 0.00000 DYNA PRESS> 0.00000 242.17910 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82140 237.57164 -643.39303 287.72921 DYNA PROP> 21.94392 -401.19492 245.10407 4.62648 -363.26865 DYNA INTERN> 76.04572 112.27766 0.00000 36.49718 35.42736 DYNA EXTERN> -168.51211 -464.38758 0.00000 -270.74127 0.00000 DYNA PRESS> 0.00000 242.17910 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 -406.83261 240.50331 -647.33592 291.27983 DYNA PROP> 21.03275 -404.28115 247.15157 2.55146 388.24279 DYNA INTERN> 73.95531 108.39391 0.00000 35.81171 38.99006 DYNA EXTERN> -164.23815 -465.70766 0.00000 -274.54111 0.00000 DYNA PRESS> 0.00000 -258.82853 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 -406.89023 252.74649 -659.63672 306.10787 DYNA PROP> 20.47291 -404.28608 259.38945 2.60416 106.54648 DYNA INTERN> 67.95492 109.72620 0.00000 23.46921 42.83735 DYNA EXTERN> -176.93570 -455.14913 0.00000 -271.53957 0.00000 DYNA PRESS> 0.00000 -71.03099 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.89023 252.74649 -659.63672 306.10787 DYNA PROP> 20.47291 -405.84250 259.38945 1.04774 106.54648 DYNA INTERN> 67.95492 109.72620 0.00000 23.46921 42.83735 DYNA EXTERN> -176.93570 -455.14913 0.00000 -271.53957 0.00000 DYNA PRESS> 0.00000 -71.03099 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 -406.93334 245.37744 -652.31078 297.18302 DYNA PROP> 20.96607 -404.21513 252.01156 2.71820 184.46443 DYNA INTERN> 73.67014 109.06244 0.00000 30.51387 36.41731 DYNA EXTERN> -172.43825 -454.45678 0.00000 -275.07950 0.00000 DYNA PRESS> 0.00000 -122.97628 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 -406.98634 247.33724 -654.32358 299.55659 DYNA PROP> 20.95788 -404.21531 253.97068 2.77103 105.75150 DYNA INTERN> 82.29399 99.78581 0.00000 32.93133 37.77417 DYNA EXTERN> -171.16959 -463.22947 0.00000 -272.70981 0.00000 DYNA PRESS> 0.00000 -70.50100 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98634 247.33724 -654.32358 299.55659 DYNA PROP> 20.95788 -404.07767 253.97068 2.90867 105.75150 DYNA INTERN> 82.29399 99.78581 0.00000 32.93133 37.77417 DYNA EXTERN> -171.16959 -463.22947 0.00000 -272.70981 0.00000 DYNA PRESS> 0.00000 -70.50100 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 -406.82916 252.96918 -659.79833 306.37757 DYNA PROP> 21.22755 -404.34799 259.88046 2.48117 -119.73278 DYNA INTERN> 84.26555 99.24194 0.00000 31.31903 33.17488 DYNA EXTERN> -176.88139 -457.02457 0.00000 -273.89376 0.00000 DYNA PRESS> 0.00000 79.82185 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 -406.59792 242.54107 -649.13899 293.74782 DYNA PROP> 21.54767 -404.15454 249.59725 2.44338 210.10395 DYNA INTERN> 82.85733 121.91686 0.00000 34.11662 32.99226 DYNA EXTERN> -169.82922 -483.52379 0.00000 -267.66905 0.00000 DYNA PRESS> 0.00000 -140.06930 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.52010 242.20820 -648.72829 293.34467 AVER PROP> 21.03027 -404.23554 249.05976 2.28455 267.37985 AVER INTERN> 80.30546 107.29725 0.00000 35.90857 36.43435 AVER EXTERN> -172.33835 -465.29875 0.00000 -271.03683 0.00000 AVER PRESS> 0.00000 -178.25323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2230.00000 0.38152 7.93747 8.15328 9.61327 FLUC PROP> 0.65490 0.11506 7.70881 0.38552 253.48444 FLUC INTERN> 6.27506 6.51407 0.00000 4.19709 3.97786 FLUC EXTERN> 5.50515 6.58333 0.00000 3.45276 0.00000 FLUC PRESS> 0.00000 168.98962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.22176994E-04 -2.22176994E-04 E AT STEP 0 : -404.12434 -404.12434 CORR. COEFFICIENT : -0.55744396 -0.55744396 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59792 242.54107 -649.13899 293.74782 DYNA PROP> 21.54767 -402.61860 249.59725 3.97932 210.10395 DYNA INTERN> 82.85733 121.91686 0.00000 34.11662 32.99226 DYNA EXTERN> -169.82922 -483.52379 0.00000 -267.66905 0.00000 DYNA PRESS> 0.00000 -140.06930 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 -406.13245 249.79557 -655.92802 302.53394 DYNA PROP> 21.72425 -404.10286 257.11672 2.02958 -152.83279 DYNA INTERN> 85.56176 101.89449 0.00000 35.22014 35.08072 DYNA EXTERN> -165.46482 -481.38470 0.00000 -266.83563 0.00000 DYNA PRESS> 0.00000 101.88852 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 -406.52811 249.33181 -655.85991 301.97225 DYNA PROP> 21.28669 -404.15515 256.32547 2.37295 376.75085 DYNA INTERN> 80.89473 103.09771 0.00000 38.99305 36.87250 DYNA EXTERN> -161.80301 -492.32720 0.00000 -261.58770 0.00000 DYNA PRESS> 0.00000 -251.16723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.52811 249.33181 -655.85991 301.97225 DYNA PROP> 21.28669 -402.73426 256.32547 3.79385 376.75085 DYNA INTERN> 80.89473 103.09771 0.00000 38.99305 36.87250 DYNA EXTERN> -161.80301 -492.32720 0.00000 -261.58770 0.00000 DYNA PRESS> 0.00000 -251.16723 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 -406.36133 241.18821 -647.54954 292.10933 DYNA PROP> 21.65835 -404.05263 248.32530 2.30870 319.15001 DYNA INTERN> 93.69458 108.36497 0.00000 32.70484 31.87712 DYNA EXTERN> -180.14769 -470.82103 0.00000 -263.22232 0.00000 DYNA PRESS> 0.00000 -212.76668 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 -406.82346 248.78258 -655.60603 301.30707 DYNA PROP> 20.25735 -404.05248 255.31229 2.77098 317.56907 DYNA INTERN> 76.94118 106.95349 0.00000 35.04149 32.63773 DYNA EXTERN> -175.72193 -466.32956 0.00000 -265.12844 0.00000 DYNA PRESS> 0.00000 -211.71271 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.82346 248.78258 -655.60603 301.30707 DYNA PROP> 20.25735 -401.47932 255.31229 5.34413 317.56907 DYNA INTERN> 76.94118 106.95349 0.00000 35.04149 32.63773 DYNA EXTERN> -175.72193 -466.32956 0.00000 -265.12844 0.00000 DYNA PRESS> 0.00000 -211.71271 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 -406.58609 246.76568 -653.35177 298.86436 DYNA PROP> 20.54513 -403.92786 253.35372 2.65822 -93.65315 DYNA INTERN> 73.48143 102.84284 0.00000 38.58996 35.46144 DYNA EXTERN> -162.10946 -477.76550 0.00000 -263.85248 0.00000 DYNA PRESS> 0.00000 62.43543 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 -406.35675 251.06493 -657.42168 304.07129 DYNA PROP> 20.58868 -403.91179 257.97651 2.44496 27.71379 DYNA INTERN> 72.95874 109.26728 0.00000 37.22987 37.15568 DYNA EXTERN> -173.16902 -479.95164 0.00000 -260.91259 0.00000 DYNA PRESS> 0.00000 -18.47586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.35675 251.06493 -657.42168 304.07129 DYNA PROP> 20.58868 -402.51682 257.97651 3.83993 27.71379 DYNA INTERN> 72.95874 109.26728 0.00000 37.22987 37.15568 DYNA EXTERN> -173.16902 -479.95164 0.00000 -260.91259 0.00000 DYNA PRESS> 0.00000 -18.47586 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 -406.16622 245.71955 -651.88577 297.59736 DYNA PROP> 21.15015 -403.79061 252.81314 2.37561 299.44343 DYNA INTERN> 74.01187 123.48877 0.00000 33.53566 35.25689 DYNA EXTERN> -176.35607 -482.55273 0.00000 -259.27017 0.00000 DYNA PRESS> 0.00000 -199.62895 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 -406.50046 262.07260 -668.57306 317.40296 DYNA PROP> 20.89116 -403.90382 268.87288 2.59664 587.18364 DYNA INTERN> 82.21556 103.70576 0.00000 32.07876 34.69580 DYNA EXTERN> -172.22933 -489.46548 0.00000 -259.57413 0.00000 DYNA PRESS> 0.00000 -391.45576 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50046 262.07260 -668.57306 317.40296 DYNA PROP> 20.89116 -402.72083 268.87288 3.77963 587.18364 DYNA INTERN> 82.21556 103.70576 0.00000 32.07876 34.69580 DYNA EXTERN> -172.22933 -489.46548 0.00000 -259.57413 0.00000 DYNA PRESS> 0.00000 -391.45576 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 -406.35058 247.17380 -653.52438 299.35864 DYNA PROP> 20.40217 -403.95568 253.92306 2.39489 137.84258 DYNA INTERN> 75.27271 116.64866 0.00000 38.10372 28.24246 DYNA EXTERN> -173.95018 -472.12418 0.00000 -265.71757 0.00000 DYNA PRESS> 0.00000 -91.89505 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 -405.64669 231.49026 -637.13694 280.36389 DYNA PROP> 22.44690 -404.02244 239.09619 1.62425 178.61331 DYNA INTERN> 86.81327 121.21965 0.00000 35.29899 31.48056 DYNA EXTERN> -173.58667 -475.08612 0.00000 -263.27662 0.00000 DYNA PRESS> 0.00000 -119.07554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.34146 245.59659 -651.93805 297.44843 AVER PROP> 21.12179 -404.00600 252.60630 2.33546 239.90552 AVER INTERN> 80.88695 107.98567 0.00000 35.88707 35.56115 AVER EXTERN> -172.02473 -476.99728 0.00000 -263.23688 0.00000 AVER PRESS> 0.00000 -159.93701 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2232.00000 0.34063 8.06187 8.26983 9.76394 FLUC PROP> 0.59109 0.10543 7.85977 0.35123 209.08677 FLUC INTERN> 5.90880 6.81249 0.00000 4.32119 3.86443 FLUC EXTERN> 6.75347 6.02216 0.00000 3.12735 0.00000 FLUC PRESS> 0.00000 139.39118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.54198078E-04 2.54198078E-04 E AT STEP 0 : -404.13323 -404.13323 CORR. COEFFICIENT : 0.69603398 0.69603398 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.64669 231.49026 -637.13694 280.36389 DYNA PROP> 22.44690 -403.31321 239.09619 2.33348 178.61331 DYNA INTERN> 86.81327 121.21965 0.00000 35.29899 31.48056 DYNA EXTERN> -173.58667 -475.08612 0.00000 -263.27662 0.00000 DYNA PRESS> 0.00000 -119.07554 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 -406.47809 249.41112 -655.88921 302.06832 DYNA PROP> 20.97425 -404.02294 256.28551 2.45515 293.24477 DYNA INTERN> 83.59122 113.02085 0.00000 33.64825 29.04391 DYNA EXTERN> -178.59701 -472.08793 0.00000 -264.50849 0.00000 DYNA PRESS> 0.00000 -195.49651 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 -406.50561 252.14837 -658.65398 305.38347 DYNA PROP> 21.43938 -404.11777 259.24377 2.38784 636.55736 DYNA INTERN> 86.44773 98.83312 0.00000 34.81130 30.56492 DYNA EXTERN> -166.69844 -475.53996 0.00000 -267.07263 0.00000 DYNA PRESS> 0.00000 -424.37157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50561 252.14837 -658.65398 305.38347 DYNA PROP> 21.43938 -402.56946 259.24377 3.93615 636.55736 DYNA INTERN> 86.44773 98.83312 0.00000 34.81130 30.56492 DYNA EXTERN> -166.69844 -475.53996 0.00000 -267.07263 0.00000 DYNA PRESS> 0.00000 -424.37157 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 -407.43126 255.08727 -662.51853 308.94285 DYNA PROP> 20.59852 -404.11235 261.38173 3.31891 366.43970 DYNA INTERN> 78.31771 103.53551 0.00000 32.82797 33.36871 DYNA EXTERN> -163.25743 -479.94698 0.00000 -267.36402 0.00000 DYNA PRESS> 0.00000 -244.29314 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 -406.61431 242.80804 -649.42235 294.07115 DYNA PROP> 21.09034 -404.09887 249.83036 2.51544 212.96775 DYNA INTERN> 79.02668 114.71240 0.00000 33.69780 42.19774 DYNA EXTERN> -179.64863 -476.20306 0.00000 -263.20529 0.00000 DYNA PRESS> 0.00000 -141.97850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61431 242.80804 -649.42235 294.07115 DYNA PROP> 21.09034 -406.27472 249.83036 0.33959 212.96775 DYNA INTERN> 79.02668 114.71240 0.00000 33.69780 42.19774 DYNA EXTERN> -179.64863 -476.20306 0.00000 -263.20529 0.00000 DYNA PRESS> 0.00000 -141.97850 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 -406.83457 256.14707 -662.98164 310.22640 DYNA PROP> 21.21838 -404.00750 263.13300 2.82707 235.43824 DYNA INTERN> 72.15199 115.73503 0.00000 28.47583 28.95437 DYNA EXTERN> -170.76219 -477.69947 0.00000 -259.83721 0.00000 DYNA PRESS> 0.00000 -156.95883 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 -406.51424 242.92670 -649.44093 294.21486 DYNA PROP> 21.96390 -403.92893 250.06735 2.58531 292.62420 DYNA INTERN> 86.37342 111.68996 0.00000 30.31911 31.49663 DYNA EXTERN> -172.51109 -476.10418 0.00000 -260.70480 0.00000 DYNA PRESS> 0.00000 -195.08280 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> 1116600 2233.20000 -406.51424 242.92670 -649.44093 294.21486 DYNA PROP> 21.96390 -405.53779 250.06735 0.97645 292.62420 DYNA INTERN> 86.37342 111.68996 0.00000 30.31911 31.49663 DYNA EXTERN> -172.51109 -476.10418 0.00000 -260.70480 0.00000 DYNA PRESS> 0.00000 -195.08280 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 -406.56268 247.66597 -654.22865 299.95472 DYNA PROP> 21.47911 -403.84753 254.67370 2.71515 -127.81783 DYNA INTERN> 80.65903 108.31458 0.00000 30.72330 41.91113 DYNA EXTERN> -168.68410 -489.68756 0.00000 -257.46506 0.00000 DYNA PRESS> 0.00000 85.21189 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 -406.67977 250.56665 -657.24642 303.46781 DYNA PROP> 21.12219 -403.83759 257.46659 2.84218 432.11530 DYNA INTERN> 80.96446 108.01772 0.00000 29.86355 39.55654 DYNA EXTERN> -170.32096 -488.36726 0.00000 -256.96047 0.00000 DYNA PRESS> 0.00000 -288.07687 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> 1116800 2233.60000 -406.67977 250.56665 -657.24642 303.46781 DYNA PROP> 21.12219 -404.29638 257.46659 2.38339 432.11530 DYNA INTERN> 80.96446 108.01772 0.00000 29.86355 39.55654 DYNA EXTERN> -170.32096 -488.36726 0.00000 -256.96047 0.00000 DYNA PRESS> 0.00000 -288.07687 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 -406.71394 258.28243 -664.99637 312.81259 DYNA PROP> 21.07872 -403.91283 265.13382 2.80111 -4.02717 DYNA INTERN> 70.28887 112.49421 0.00000 32.38448 33.40764 DYNA EXTERN> -165.12765 -492.90617 0.00000 -255.53776 0.00000 DYNA PRESS> 0.00000 2.68478 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 -406.08194 241.26752 -647.34945 292.20539 DYNA PROP> 22.29487 -404.07843 248.81053 2.00351 185.74768 DYNA INTERN> 89.40702 107.12232 0.00000 46.69422 33.37818 DYNA EXTERN> -174.63628 -492.59797 0.00000 -256.71694 0.00000 DYNA PRESS> 0.00000 -123.83179 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.40380 243.58326 -649.98707 295.01004 AVER PROP> 21.57094 -403.99509 250.80978 2.40872 242.72213 AVER INTERN> 84.66358 110.45760 0.00000 33.04383 35.44352 AVER EXTERN> -171.89132 -480.56702 0.00000 -261.13727 0.00000 AVER PRESS> 0.00000 -161.81475 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2234.00000 0.40763 8.16943 8.45236 9.89421 FLUC PROP> 0.70513 0.10471 7.90830 0.43464 298.22840 FLUC INTERN> 6.43997 7.23806 0.00000 4.24628 4.24958 FLUC EXTERN> 6.56099 7.95985 0.00000 3.81949 0.00000 FLUC PRESS> 0.00000 198.81893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.70670843E-04 1.70670843E-04 E AT STEP 0 : -404.08051 -404.08051 CORR. COEFFICIENT : 0.47052257 0.47052257 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.08194 241.26752 -647.34945 292.20539 DYNA PROP> 22.29487 -404.63225 248.81053 1.44968 185.74768 DYNA INTERN> 89.40702 107.12232 0.00000 46.69422 33.37818 DYNA EXTERN> -174.63628 -492.59797 0.00000 -256.71694 0.00000 DYNA PRESS> 0.00000 -123.83179 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 -406.62992 259.44795 -666.07787 314.22418 DYNA PROP> 21.52726 -404.04142 266.38859 2.58850 246.95081 DYNA INTERN> 81.77172 98.27253 0.00000 38.60771 30.71887 DYNA EXTERN> -168.70324 -487.20898 0.00000 -259.53648 0.00000 DYNA PRESS> 0.00000 -164.63388 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 -406.27879 239.56417 -645.84296 290.14241 DYNA PROP> 21.75565 -404.02858 246.84239 2.25021 411.72236 DYNA INTERN> 84.73484 111.08384 0.00000 34.52623 44.17051 DYNA EXTERN> -173.69819 -483.75855 0.00000 -262.90164 0.00000 DYNA PRESS> 0.00000 -274.48157 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27879 239.56417 -645.84296 290.14241 DYNA PROP> 21.75565 -404.30452 246.84239 1.97427 411.72236 DYNA INTERN> 84.73484 111.08384 0.00000 34.52623 44.17051 DYNA EXTERN> -173.69819 -483.75855 0.00000 -262.90164 0.00000 DYNA PRESS> 0.00000 -274.48157 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 -406.94753 254.04268 -660.99021 307.67772 DYNA PROP> 20.84807 -403.91143 260.87685 3.03610 111.90763 DYNA INTERN> 74.21799 113.87925 0.00000 33.32043 38.46831 DYNA EXTERN> -178.33032 -481.17919 0.00000 -261.36668 0.00000 DYNA PRESS> 0.00000 -74.60509 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 -406.32914 246.14984 -652.47898 298.11850 DYNA PROP> 21.88825 -403.85271 253.53125 2.47642 503.08671 DYNA INTERN> 77.90723 107.90575 0.00000 42.14709 33.92621 DYNA EXTERN> -170.74894 -484.95443 0.00000 -258.66189 0.00000 DYNA PRESS> 0.00000 -335.39114 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> 1117400 2234.80000 -406.32914 246.14984 -652.47898 298.11850 DYNA PROP> 21.88825 -403.08139 253.53125 3.24775 503.08671 DYNA INTERN> 77.90723 107.90575 0.00000 42.14709 33.92621 DYNA EXTERN> -170.74894 -484.95443 0.00000 -258.66189 0.00000 DYNA PRESS> 0.00000 -335.39114 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 -405.66641 249.92589 -655.59230 302.69177 DYNA PROP> 22.69134 -403.90039 257.59653 1.76602 -109.41561 DYNA INTERN> 92.42470 100.13205 0.00000 37.49078 38.00299 DYNA EXTERN> -182.92859 -479.84551 0.00000 -260.86872 0.00000 DYNA PRESS> 0.00000 72.94374 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 -406.41486 257.23536 -663.65022 311.54446 DYNA PROP> 21.54938 -403.88074 264.40971 2.53412 461.55956 DYNA INTERN> 80.16554 106.31991 0.00000 33.51967 41.39071 DYNA EXTERN> -173.77593 -485.82687 0.00000 -265.44325 0.00000 DYNA PRESS> 0.00000 -307.70638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41486 257.23536 -663.65022 311.54446 DYNA PROP> 21.54938 -404.39924 264.40971 2.01561 461.55956 DYNA INTERN> 80.16554 106.31991 0.00000 33.51967 41.39071 DYNA EXTERN> -173.77593 -485.82687 0.00000 -265.44325 0.00000 DYNA PRESS> 0.00000 -307.70638 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 -406.44620 240.20787 -646.65407 290.92202 DYNA PROP> 20.65202 -403.82407 247.08162 2.62213 201.12364 DYNA INTERN> 80.35817 110.82290 0.00000 37.07149 39.84130 DYNA EXTERN> -168.96231 -481.23627 0.00000 -264.54933 0.00000 DYNA PRESS> 0.00000 -134.08242 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 -406.29807 252.70924 -659.00731 306.06276 DYNA PROP> 21.40848 -403.78805 259.97760 2.51002 440.57885 DYNA INTERN> 82.21157 113.73879 0.00000 29.32462 34.71199 DYNA EXTERN> -178.43648 -480.53112 0.00000 -260.02669 0.00000 DYNA PRESS> 0.00000 -293.71924 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29807 252.70924 -659.00731 306.06276 DYNA PROP> 21.40848 -404.07191 259.97760 2.22615 440.57885 DYNA INTERN> 82.21157 113.73879 0.00000 29.32462 34.71199 DYNA EXTERN> -178.43648 -480.53112 0.00000 -260.02669 0.00000 DYNA PRESS> 0.00000 -293.71924 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 -405.82091 244.95696 -650.77787 296.67377 DYNA PROP> 22.51499 -403.71191 252.67430 2.10900 -240.27752 DYNA INTERN> 92.98168 106.51884 0.00000 31.88135 32.95236 DYNA EXTERN> -172.52756 -484.82718 0.00000 -257.75737 0.00000 DYNA PRESS> 0.00000 160.18501 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 -406.21885 243.74887 -649.96772 295.21062 DYNA PROP> 21.92107 -403.89740 251.12624 2.32145 -223.20015 DYNA INTERN> 88.36633 108.38457 0.00000 34.19902 41.43964 DYNA EXTERN> -169.05629 -492.85214 0.00000 -260.44886 0.00000 DYNA PRESS> 0.00000 148.80010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.30528 247.97041 -654.27569 300.32343 AVER PROP> 21.70080 -403.88988 255.21512 2.41540 254.68170 AVER INTERN> 84.59406 107.03634 0.00000 36.48750 37.04187 AVER EXTERN> -174.59233 -483.72916 0.00000 -261.11396 0.00000 AVER PRESS> 0.00000 -169.78780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2236.00000 0.37545 8.37284 8.60233 10.14056 FLUC PROP> 0.62015 0.11897 8.15658 0.39452 294.66391 FLUC INTERN> 6.74942 6.73210 0.00000 4.03882 4.16182 FLUC EXTERN> 5.68640 4.97211 0.00000 2.64167 0.00000 FLUC PRESS> 0.00000 196.44261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.09175723E-04 3.09175723E-04 E AT STEP 0 : -404.04462 -404.04462 CORR. COEFFICIENT : 0.75020440 0.75020440 VELOCITIES HAVE BEEN SCALED - 0.98756 OLD TEMPERATURE - 295.2106 NEW TEMPERATURE - 287.9130 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.4650711 VELOCITY : -3.84877303E-14 -3.96797828E-14 -2.95398196E-02 ANGULAR MOMENTUM : -183.62557 -655.73301 6.09525521E-10 KINETIC ENERGY : 1.5345410 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.19821 235.76951 -649.96772 285.54661 DYNA PROP> 21.92107 -411.73383 243.14590 2.46438 -223.84217 DYNA INTERN> 88.36633 108.38457 0.00000 34.19902 41.43964 DYNA EXTERN> -169.05629 -492.85214 0.00000 -260.44886 0.00000 DYNA PRESS> 0.00000 149.22812 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 -414.42513 237.21863 -651.64376 287.30168 DYNA PROP> 21.79255 -412.09952 244.34603 2.32560 275.16294 DYNA INTERN> 89.84892 116.86028 0.00000 23.26538 35.46490 DYNA EXTERN> -178.52233 -472.71302 0.00000 -265.84790 0.00000 DYNA PRESS> 0.00000 -183.44196 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 -414.94461 243.07141 -658.01602 294.39013 DYNA PROP> 20.81410 -412.14064 249.84456 2.80397 332.28110 DYNA INTERN> 86.51094 94.37100 0.00000 34.75078 29.82366 DYNA EXTERN> -165.43782 -471.15611 0.00000 -266.87846 0.00000 DYNA PRESS> 0.00000 -221.52073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.94461 243.07141 -658.01602 294.39013 DYNA PROP> 20.81410 -413.20010 249.84456 1.74451 332.28110 DYNA INTERN> 86.51094 94.37100 0.00000 34.75078 29.82366 DYNA EXTERN> -165.43782 -471.15611 0.00000 -266.87846 0.00000 DYNA PRESS> 0.00000 -221.52073 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 -414.20175 250.49241 -664.69416 303.37790 DYNA PROP> 22.17972 -411.94829 257.92201 2.25346 245.68170 DYNA INTERN> 87.43505 111.86696 0.00000 32.27995 32.57420 DYNA EXTERN> -187.23359 -476.71044 0.00000 -264.90630 0.00000 DYNA PRESS> 0.00000 -163.78780 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 -414.52000 252.64035 -667.16035 305.97932 DYNA PROP> 21.44576 -411.66372 259.45583 2.85628 392.96985 DYNA INTERN> 86.53664 105.74223 0.00000 30.55103 31.15027 DYNA EXTERN> -172.70745 -482.20772 0.00000 -266.22536 0.00000 DYNA PRESS> 0.00000 -261.97990 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.52000 252.64035 -667.16035 305.97932 DYNA PROP> 21.44576 -410.90815 259.45583 3.61185 392.96985 DYNA INTERN> 86.53664 105.74223 0.00000 30.55103 31.15027 DYNA EXTERN> -172.70745 -482.20772 0.00000 -266.22536 0.00000 DYNA PRESS> 0.00000 -261.97990 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 -414.51801 242.78379 -657.30180 294.04178 DYNA PROP> 21.36767 -411.78271 249.83506 2.73530 290.53157 DYNA INTERN> 89.88356 106.22082 0.00000 32.93936 31.16968 DYNA EXTERN> -172.23842 -480.35606 0.00000 -264.92074 0.00000 DYNA PRESS> 0.00000 -193.68772 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 -414.21983 236.25972 -650.47956 286.14031 DYNA PROP> 21.93728 -411.93582 243.62279 2.28402 301.27562 DYNA INTERN> 88.89134 107.99903 0.00000 36.62958 34.47394 DYNA EXTERN> -175.98717 -477.47214 0.00000 -265.01413 0.00000 DYNA PRESS> 0.00000 -200.85041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.21983 236.25972 -650.47956 286.14031 DYNA PROP> 21.93728 -412.04123 243.62279 2.17861 301.27562 DYNA INTERN> 88.89134 107.99903 0.00000 36.62958 34.47394 DYNA EXTERN> -175.98717 -477.47214 0.00000 -265.01413 0.00000 DYNA PRESS> 0.00000 -200.85041 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 -414.19217 243.67670 -657.86887 295.12321 DYNA PROP> 21.62763 -411.91262 251.07585 2.27955 127.33432 DYNA INTERN> 78.73957 113.64596 0.00000 31.81788 39.76701 DYNA EXTERN> -176.37825 -480.40117 0.00000 -265.05987 0.00000 DYNA PRESS> 0.00000 -84.88955 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 -414.25490 236.08684 -650.34174 285.93093 DYNA PROP> 21.57326 -411.91083 243.33238 2.34406 492.66876 DYNA INTERN> 100.72647 101.21582 0.00000 37.46697 37.38280 DYNA EXTERN> -180.36618 -481.86383 0.00000 -264.90378 0.00000 DYNA PRESS> 0.00000 -328.44584 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.25490 236.08684 -650.34174 285.93093 DYNA PROP> 21.57326 -413.35280 243.33238 0.90209 492.66876 DYNA INTERN> 100.72647 101.21582 0.00000 37.46697 37.38280 DYNA EXTERN> -180.36618 -481.86383 0.00000 -264.90378 0.00000 DYNA PRESS> 0.00000 -328.44584 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 -414.12628 260.65692 -674.78320 315.68840 DYNA PROP> 21.72148 -412.06791 268.22778 2.05837 624.40192 DYNA INTERN> 88.48835 92.97878 0.00000 38.14572 29.21633 DYNA EXTERN> -171.10046 -490.46039 0.00000 -262.05153 0.00000 DYNA PRESS> 0.00000 -416.26794 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 -414.65196 236.13833 -650.79029 285.99329 DYNA PROP> 20.67731 -411.79587 243.15769 2.85608 178.89763 DYNA INTERN> 79.40578 121.27004 0.00000 33.98464 38.49896 DYNA EXTERN> -178.49324 -483.42843 0.00000 -262.02804 0.00000 DYNA PRESS> 0.00000 -119.26509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -414.32344 242.84751 -657.17095 294.11895 AVER PROP> 21.61804 -411.90968 250.08841 2.41376 244.39647 AVER INTERN> 84.98261 106.89557 0.00000 33.93192 36.86342 AVER EXTERN> -172.62168 -482.98728 0.00000 -264.23550 0.00000 AVER PRESS> 0.00000 -162.93098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2238.00000 0.37682 8.16693 8.40050 9.89119 FLUC PROP> 0.60645 0.14981 7.93960 0.38550 289.49928 FLUC INTERN> 6.73602 7.02413 0.00000 4.26758 4.27247 FLUC EXTERN> 7.02612 6.13497 0.00000 1.84125 0.00000 FLUC PRESS> 0.00000 192.99952 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82782386E-04 1.82782386E-04 E AT STEP 0 : -412.00116 -412.00116 CORR. COEFFICIENT : 0.35222095 0.35222095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.65196 236.13833 -650.79029 285.99329 DYNA PROP> 20.67731 -412.63006 243.15769 2.02190 178.89763 DYNA INTERN> 79.40578 121.27004 0.00000 33.98464 38.49896 DYNA EXTERN> -178.49324 -483.42843 0.00000 -262.02804 0.00000 DYNA PRESS> 0.00000 -119.26509 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 -414.22305 256.65195 -670.87500 310.83787 DYNA PROP> 21.85791 -411.87376 264.17764 2.34928 211.21502 DYNA INTERN> 86.88101 103.15869 0.00000 32.76046 34.00711 DYNA EXTERN> -185.24044 -477.32297 0.00000 -265.11885 0.00000 DYNA PRESS> 0.00000 -140.81001 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 -414.12692 238.86854 -652.99546 289.29992 DYNA PROP> 22.80460 -411.71928 246.44490 2.40764 442.55110 DYNA INTERN> 99.27138 98.08827 0.00000 39.20833 33.92533 DYNA EXTERN> -178.12269 -482.96754 0.00000 -262.39853 0.00000 DYNA PRESS> 0.00000 -295.03407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.12692 238.86854 -652.99546 289.29992 DYNA PROP> 22.80460 -411.38087 246.44490 2.74606 442.55110 DYNA INTERN> 99.27138 98.08827 0.00000 39.20833 33.92533 DYNA EXTERN> -178.12269 -482.96754 0.00000 -262.39853 0.00000 DYNA PRESS> 0.00000 -295.03407 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 -414.02875 247.36297 -661.39173 299.58775 DYNA PROP> 22.38057 -411.63053 255.10880 2.39822 246.61846 DYNA INTERN> 87.26861 101.45070 0.00000 31.77956 30.84747 DYNA EXTERN> -164.87730 -484.76871 0.00000 -263.09204 0.00000 DYNA PRESS> 0.00000 -164.41230 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 -414.19871 243.33640 -657.53511 294.71106 DYNA PROP> 22.03812 -411.81718 250.94683 2.38153 189.38995 DYNA INTERN> 87.39528 107.17247 0.00000 36.34789 35.37944 DYNA EXTERN> -168.89505 -490.29793 0.00000 -264.63721 0.00000 DYNA PRESS> 0.00000 -126.25997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.19871 243.33640 -657.53511 294.71106 DYNA PROP> 22.03812 -413.55896 250.94683 0.63975 189.38995 DYNA INTERN> 87.39528 107.17247 0.00000 36.34789 35.37944 DYNA EXTERN> -168.89505 -490.29793 0.00000 -264.63721 0.00000 DYNA PRESS> 0.00000 -126.25997 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 -413.94947 241.62585 -655.57532 292.63937 DYNA PROP> 22.87207 -411.76554 249.33229 2.18393 -6.72394 DYNA INTERN> 92.93529 94.41555 0.00000 41.39602 28.92271 DYNA EXTERN> -165.71960 -482.46092 0.00000 -265.06437 0.00000 DYNA PRESS> 0.00000 4.48262 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 -413.83043 228.42968 -642.26012 276.65715 DYNA PROP> 22.31321 -411.95200 236.33568 1.87843 161.45432 DYNA INTERN> 88.50409 115.50361 0.00000 32.60252 35.97051 DYNA EXTERN> -172.97771 -473.20011 0.00000 -268.66303 0.00000 DYNA PRESS> 0.00000 -107.63621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -413.83043 228.42968 -642.26012 276.65715 DYNA PROP> 22.31321 -412.99136 236.33568 0.83907 161.45432 DYNA INTERN> 88.50409 115.50361 0.00000 32.60252 35.97051 DYNA EXTERN> -172.97771 -473.20011 0.00000 -268.66303 0.00000 DYNA PRESS> 0.00000 -107.63621 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 -414.22337 249.97589 -664.19926 302.75233 DYNA PROP> 21.62731 -411.65013 257.24800 2.57324 -42.14923 DYNA INTERN> 81.30561 105.03974 0.00000 35.00698 31.48120 DYNA EXTERN> -172.25201 -482.30885 0.00000 -262.47193 0.00000 DYNA PRESS> 0.00000 28.09949 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 -414.25421 242.56303 -656.81724 293.77442 DYNA PROP> 21.69722 -411.82506 249.75025 2.42915 445.95359 DYNA INTERN> 87.93017 104.94261 0.00000 36.66192 40.12587 DYNA EXTERN> -178.93198 -482.53633 0.00000 -265.00949 0.00000 DYNA PRESS> 0.00000 -297.30239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -414.25421 242.56303 -656.81724 293.77442 DYNA PROP> 21.69722 -411.32426 249.75025 2.92995 445.95359 DYNA INTERN> 87.93017 104.94261 0.00000 36.66192 40.12587 DYNA EXTERN> -178.93198 -482.53633 0.00000 -265.00949 0.00000 DYNA PRESS> 0.00000 -297.30239 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 -414.09027 244.43392 -658.52419 296.04029 DYNA PROP> 21.00523 -411.68973 251.63262 2.40054 222.85181 DYNA INTERN> 82.17181 104.85037 0.00000 28.32663 37.82685 DYNA EXTERN> -172.11018 -476.59887 0.00000 -262.99081 0.00000 DYNA PRESS> 0.00000 -148.56788 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 -413.69242 236.82252 -650.51495 286.82194 DYNA PROP> 22.34264 -411.85732 244.75337 1.83510 401.95397 DYNA INTERN> 82.04313 106.39598 0.00000 32.99143 39.51260 DYNA EXTERN> -177.58827 -468.38462 0.00000 -265.48520 0.00000 DYNA PRESS> 0.00000 -267.96931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -414.21134 243.23647 -657.44781 294.59004 AVER PROP> 21.66745 -411.74311 250.64206 2.46823 245.61169 AVER INTERN> 83.13396 108.26018 0.00000 34.06715 35.64029 AVER EXTERN> -173.09027 -481.83827 0.00000 -263.62085 0.00000 AVER PRESS> 0.00000 -163.74112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2240.00000 0.43623 8.36798 8.65951 10.13468 FLUC PROP> 0.71360 0.08815 8.11211 0.47253 242.31157 FLUC INTERN> 6.17754 6.27931 0.00000 4.49519 4.20043 FLUC EXTERN> 7.45096 7.24658 0.00000 2.37283 0.00000 FLUC PRESS> 0.00000 161.54104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.81284170E-05 1.81284170E-05 E AT STEP 0 : -411.75218 -411.75218 CORR. COEFFICIENT : 5.93698478E-02 5.93698478E-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> 1120000 2240.00000 -413.69242 236.82252 -650.51495 286.82194 DYNA PROP> 22.34264 -410.39010 244.75337 3.30232 401.95397 DYNA INTERN> 82.04313 106.39598 0.00000 32.99143 39.51260 DYNA EXTERN> -177.58827 -468.38462 0.00000 -265.48520 0.00000 DYNA PRESS> 0.00000 -267.96931 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 -413.82744 239.32257 -653.15001 289.84981 DYNA PROP> 21.67812 -411.90084 247.01183 1.92660 131.56484 DYNA INTERN> 75.98888 111.61874 0.00000 34.24624 35.98265 DYNA EXTERN> -165.17784 -477.39366 0.00000 -268.41503 0.00000 DYNA PRESS> 0.00000 -87.70990 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 -414.12487 246.49142 -660.61630 298.53219 DYNA PROP> 21.10217 -411.81349 253.74059 2.31138 102.48671 DYNA INTERN> 76.50898 118.48100 0.00000 36.26162 28.65281 DYNA EXTERN> -173.94815 -479.52896 0.00000 -267.04359 0.00000 DYNA PRESS> 0.00000 -68.32447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03475 OLD TEMPERATURE - 298.5322 NEW TEMPERATURE - 319.6378 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.9805303 VELOCITY : -3.42130835E-14 -1.31964173E-15 -2.00600669E-03 ANGULAR MOMENTUM : 221.74266 -114.76998 1.64137484E-10 KINETIC ENERGY : 7.07664747E-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> 1120200 2240.40000 -396.78371 263.83259 -660.61630 319.53453 DYNA PROP> 21.10217 -394.36692 271.08650 2.41679 104.53105 DYNA INTERN> 76.50898 118.48100 0.00000 36.26162 28.65281 DYNA EXTERN> -173.94815 -479.52896 0.00000 -267.04359 0.00000 DYNA PRESS> 0.00000 -69.68736 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 -396.92252 256.80167 -653.72419 311.01920 DYNA PROP> 21.04522 -393.97283 264.02327 2.94969 208.44702 DYNA INTERN> 87.65622 104.68144 0.00000 35.17752 35.31693 DYNA EXTERN> -163.27373 -490.06031 0.00000 -263.22225 0.00000 DYNA PRESS> 0.00000 -138.96468 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 -396.73490 264.39582 -661.13071 320.21667 DYNA PROP> 21.99695 -393.94760 271.92577 2.78730 611.15457 DYNA INTERN> 89.67235 98.96628 0.00000 39.09129 36.08287 DYNA EXTERN> -179.39169 -482.15759 0.00000 -263.39422 0.00000 DYNA PRESS> 0.00000 -407.43638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98422 OLD TEMPERATURE - 320.2167 NEW TEMPERATURE - 310.1883 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.9832083 VELOCITY : -2.77047112E-15 5.03191142E-15 -7.27437876E-04 ANGULAR MOMENTUM : -34.378290 -37.724818 6.24404675E-11 KINETIC ENERGY : 9.30581960E-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> 1120400 2240.80000 -405.01850 256.11221 -661.13071 310.18418 DYNA PROP> 21.99695 -402.50753 263.63904 2.51097 609.97549 DYNA INTERN> 89.67235 98.96628 0.00000 39.09129 36.08287 DYNA EXTERN> -179.39169 -482.15759 0.00000 -263.39422 0.00000 DYNA PRESS> 0.00000 -406.65033 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 -404.85169 242.40771 -647.25940 293.58631 DYNA PROP> 21.95271 -402.53354 249.96813 2.31814 537.31483 DYNA INTERN> 88.73414 116.84904 0.00000 33.14452 32.48927 DYNA EXTERN> -165.94226 -491.49600 0.00000 -261.03810 0.00000 DYNA PRESS> 0.00000 -358.20989 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 -405.12394 254.19522 -659.31916 307.86247 DYNA PROP> 21.06799 -402.38911 261.45059 2.73483 -220.55682 DYNA INTERN> 75.86907 97.43102 0.00000 34.60773 41.54757 DYNA EXTERN> -157.62788 -490.61077 0.00000 -260.53591 0.00000 DYNA PRESS> 0.00000 147.03788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.12394 254.19522 -659.31916 307.86247 DYNA PROP> 21.06799 -401.91217 261.45059 3.21177 -220.55682 DYNA INTERN> 75.86907 97.43102 0.00000 34.60773 41.54757 DYNA EXTERN> -157.62788 -490.61077 0.00000 -260.53591 0.00000 DYNA PRESS> 0.00000 147.03788 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 -405.62668 263.27254 -668.89922 318.85625 DYNA PROP> 21.22599 -402.30582 270.32936 3.32086 -158.74035 DYNA INTERN> 76.01589 110.01893 0.00000 29.31352 33.72530 DYNA EXTERN> -162.94705 -498.68242 0.00000 -256.34340 0.00000 DYNA PRESS> 0.00000 105.82690 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 -404.68118 245.54444 -650.22562 297.38528 DYNA PROP> 22.32682 -402.33061 253.25306 2.35057 167.96007 DYNA INTERN> 80.85686 105.49300 0.00000 31.52178 38.31186 DYNA EXTERN> -165.88871 -480.24085 0.00000 -260.27955 0.00000 DYNA PRESS> 0.00000 -111.97338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.68118 245.54444 -650.22562 297.38528 DYNA PROP> 22.32682 -401.88061 253.25306 2.80057 167.96007 DYNA INTERN> 80.85686 105.49300 0.00000 31.52178 38.31186 DYNA EXTERN> -165.88871 -480.24085 0.00000 -260.27955 0.00000 DYNA PRESS> 0.00000 -111.97338 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 -405.36022 253.92849 -659.28870 307.53942 DYNA PROP> 21.15236 -402.35151 261.19864 3.00870 459.07216 DYNA INTERN> 75.73665 109.36952 0.00000 31.07774 37.28327 DYNA EXTERN> -170.23015 -481.67043 0.00000 -260.85530 0.00000 DYNA PRESS> 0.00000 -306.04811 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 -405.00811 250.22627 -655.23438 303.05557 DYNA PROP> 22.41003 -402.43901 257.79511 2.56910 231.80592 DYNA INTERN> 93.65769 111.31948 0.00000 29.27606 31.72553 DYNA EXTERN> -177.77123 -485.79857 0.00000 -257.64335 0.00000 DYNA PRESS> 0.00000 -154.53728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.12949 247.09008 -652.21957 299.25724 AVER PROP> 21.78275 -402.62708 254.59702 2.50241 254.61739 AVER INTERN> 84.79182 109.93636 0.00000 32.81578 36.40643 AVER EXTERN> -169.90783 -483.54326 0.00000 -262.71886 0.00000 AVER PRESS> 0.00000 -169.74492 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2242.00000 5.61687 9.02418 8.51316 10.92942 FLUC PROP> 0.68707 5.64543 8.88303 0.41359 251.33941 FLUC INTERN> 6.57585 6.91416 0.00000 3.68248 4.29400 FLUC EXTERN> 7.64917 8.29623 0.00000 3.70798 0.00000 FLUC PRESS> 0.00000 167.55961 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.10248527E-03 5.10248527E-03 E AT STEP 0 : -405.18087 -405.18087 CORR. COEFFICIENT : 0.26091213 0.26091213 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.00811 250.22627 -655.23438 303.05557 DYNA PROP> 22.41003 -402.25758 257.79511 2.75053 231.80592 DYNA INTERN> 93.65769 111.31948 0.00000 29.27606 31.72553 DYNA EXTERN> -177.77123 -485.79857 0.00000 -257.64335 0.00000 DYNA PRESS> 0.00000 -154.53728 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 -405.14150 256.33538 -661.47688 310.45446 DYNA PROP> 21.65077 -402.37979 263.76615 2.76171 96.84919 DYNA INTERN> 81.46535 106.19901 0.00000 34.34620 31.08140 DYNA EXTERN> -180.60350 -474.14028 0.00000 -259.82505 0.00000 DYNA PRESS> 0.00000 -64.56613 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 -404.95371 247.70358 -652.65729 300.00027 DYNA PROP> 21.27901 -402.57916 255.15158 2.37455 825.23445 DYNA INTERN> 82.71523 121.50726 0.00000 32.32673 35.52945 DYNA EXTERN> -175.18843 -487.88532 0.00000 -261.66221 0.00000 DYNA PRESS> 0.00000 -550.15630 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.95371 247.70358 -652.65729 300.00027 DYNA PROP> 21.27901 -401.18721 255.15158 3.76650 825.23445 DYNA INTERN> 82.71523 121.50726 0.00000 32.32673 35.52945 DYNA EXTERN> -175.18843 -487.88532 0.00000 -261.66221 0.00000 DYNA PRESS> 0.00000 -550.15630 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 -405.22535 253.74930 -658.97465 307.32240 DYNA PROP> 20.76558 -402.33212 260.63580 2.89322 -7.05609 DYNA INTERN> 74.27321 113.18560 0.00000 33.72617 39.17666 DYNA EXTERN> -170.45099 -488.94471 0.00000 -259.94060 0.00000 DYNA PRESS> 0.00000 4.70406 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 -404.92777 255.02700 -659.95477 308.86986 DYNA PROP> 21.93354 -402.51720 262.36768 2.41057 311.34615 DYNA INTERN> 84.69497 96.66018 0.00000 29.80232 37.25568 DYNA EXTERN> -167.27719 -482.05730 0.00000 -259.03344 0.00000 DYNA PRESS> 0.00000 -207.56410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92777 255.02700 -659.95477 308.86986 DYNA PROP> 21.93354 -403.22261 262.36768 1.70516 311.34615 DYNA INTERN> 84.69497 96.66018 0.00000 29.80232 37.25568 DYNA EXTERN> -167.27719 -482.05730 0.00000 -259.03344 0.00000 DYNA PRESS> 0.00000 -207.56410 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 -404.86620 249.30139 -654.16759 301.93541 DYNA PROP> 22.05410 -402.64076 256.83996 2.22544 903.88549 DYNA INTERN> 94.77140 112.90388 0.00000 29.57038 28.94516 DYNA EXTERN> -176.51860 -479.40671 0.00000 -264.43311 0.00000 DYNA PRESS> 0.00000 -602.59032 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 -404.99711 240.47494 -645.47205 291.24547 DYNA PROP> 21.56070 -402.54432 247.79267 2.45278 458.61095 DYNA INTERN> 82.27288 120.52208 0.00000 27.33000 37.73412 DYNA EXTERN> -168.29703 -480.89916 0.00000 -264.13494 0.00000 DYNA PRESS> 0.00000 -305.74063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99711 240.47494 -645.47205 291.24547 DYNA PROP> 21.56070 -403.54007 247.79267 1.45703 458.61095 DYNA INTERN> 82.27288 120.52208 0.00000 27.33000 37.73412 DYNA EXTERN> -168.29703 -480.89916 0.00000 -264.13494 0.00000 DYNA PRESS> 0.00000 -305.74063 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 -405.03015 256.01809 -661.04823 310.07018 DYNA PROP> 21.03101 -402.31296 263.08426 2.71719 91.56020 DYNA INTERN> 75.29466 104.16007 0.00000 37.41739 39.08034 DYNA EXTERN> -165.58404 -493.05275 0.00000 -258.36391 0.00000 DYNA PRESS> 0.00000 -61.04013 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 -404.77306 231.06819 -635.84124 279.85271 DYNA PROP> 21.44867 -402.39482 238.11549 2.37824 -105.11563 DYNA INTERN> 79.15005 117.74325 0.00000 37.94909 38.12710 DYNA EXTERN> -169.96264 -475.14823 0.00000 -263.69987 0.00000 DYNA PRESS> 0.00000 70.07709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77306 231.06819 -635.84124 279.85271 DYNA PROP> 21.44867 -403.51020 238.11549 1.26286 -105.11563 DYNA INTERN> 79.15005 117.74325 0.00000 37.94909 38.12710 DYNA EXTERN> -169.96264 -475.14823 0.00000 -263.69987 0.00000 DYNA PRESS> 0.00000 70.07709 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 -405.27006 249.47695 -654.74701 302.14804 DYNA PROP> 20.25036 -402.31584 255.81641 2.95423 171.08047 DYNA INTERN> 75.87165 108.56278 0.00000 28.82097 33.79059 DYNA EXTERN> -169.92466 -468.90542 0.00000 -262.96292 0.00000 DYNA PRESS> 0.00000 -114.05365 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 -405.27181 247.35195 -652.62377 299.57440 DYNA PROP> 20.87018 -402.17738 253.79777 3.09443 285.51369 DYNA INTERN> 76.19259 96.46967 0.00000 33.10655 45.06318 DYNA EXTERN> -156.84787 -488.31587 0.00000 -258.29202 0.00000 DYNA PRESS> 0.00000 -190.34246 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.86657 246.16652 -651.03310 298.13870 AVER PROP> 21.46476 -402.43391 253.46390 2.43266 258.58923 AVER INTERN> 82.63111 111.15051 0.00000 33.06580 36.44738 AVER EXTERN> -170.28348 -482.74184 0.00000 -261.30257 0.00000 AVER PRESS> 0.00000 -172.39282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2244.00000 0.34770 8.06927 8.29347 9.77290 FLUC PROP> 0.61033 0.10648 7.87507 0.35150 304.50527 FLUC INTERN> 6.85941 7.05195 0.00000 3.97477 4.43798 FLUC EXTERN> 7.02704 6.47262 0.00000 2.17459 0.00000 FLUC PRESS> 0.00000 203.00351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.80590815E-04 1.80590815E-04 E AT STEP 0 : -402.52430 -402.52430 CORR. COEFFICIENT : 0.48960654 0.48960654 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.27181 247.35195 -652.62377 299.57440 DYNA PROP> 20.87018 -403.67631 253.79777 1.59550 285.51369 DYNA INTERN> 76.19259 96.46967 0.00000 33.10655 45.06318 DYNA EXTERN> -156.84787 -488.31587 0.00000 -258.29202 0.00000 DYNA PRESS> 0.00000 -190.34246 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 -404.34731 240.76337 -645.11068 291.59480 DYNA PROP> 22.26912 -402.32774 248.26927 2.01957 702.61603 DYNA INTERN> 90.56200 112.91285 0.00000 35.68817 31.13430 DYNA EXTERN> -173.20863 -478.61933 0.00000 -263.58004 0.00000 DYNA PRESS> 0.00000 -468.41069 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 -405.25266 248.99972 -654.25239 301.57006 DYNA PROP> 20.20420 -402.12303 255.50244 3.12963 -147.17461 DYNA INTERN> 68.76549 113.97658 0.00000 42.45535 32.35874 DYNA EXTERN> -171.86698 -477.09474 0.00000 -262.84683 0.00000 DYNA PRESS> 0.00000 98.11641 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.25266 248.99972 -654.25239 301.57006 DYNA PROP> 20.20420 -402.46175 255.50244 2.79092 -147.17461 DYNA INTERN> 68.76549 113.97658 0.00000 42.45535 32.35874 DYNA EXTERN> -171.86698 -477.09474 0.00000 -262.84683 0.00000 DYNA PRESS> 0.00000 98.11641 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 -404.25676 252.61391 -656.87067 305.94729 DYNA PROP> 22.10289 -402.14764 260.05862 2.10912 630.89237 DYNA INTERN> 90.23175 101.10659 0.00000 28.63529 31.57053 DYNA EXTERN> -175.89130 -473.27678 0.00000 -259.24675 0.00000 DYNA PRESS> 0.00000 -420.59491 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 -404.66564 247.93261 -652.59825 300.27765 DYNA PROP> 21.23038 -402.29661 255.11923 2.36903 387.17665 DYNA INTERN> 84.47337 119.49946 0.00000 27.65947 33.97915 DYNA EXTERN> -179.11311 -477.42045 0.00000 -261.67615 0.00000 DYNA PRESS> 0.00000 -258.11777 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.66564 247.93261 -652.59825 300.27765 DYNA PROP> 21.23038 -403.83424 255.11923 0.83141 387.17665 DYNA INTERN> 84.47337 119.49946 0.00000 27.65947 33.97915 DYNA EXTERN> -179.11311 -477.42045 0.00000 -261.67615 0.00000 DYNA PRESS> 0.00000 -258.11777 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 -404.37583 237.02653 -641.40236 287.06902 DYNA PROP> 21.66562 -402.21526 244.38283 2.16057 56.86249 DYNA INTERN> 78.95106 119.38654 0.00000 30.16679 35.63784 DYNA EXTERN> -167.45584 -476.59207 0.00000 -261.49668 0.00000 DYNA PRESS> 0.00000 -37.90833 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 -404.41124 234.84459 -639.25582 284.42640 DYNA PROP> 21.95813 -402.28076 242.20335 2.13047 318.75283 DYNA INTERN> 89.01737 115.81738 0.00000 33.29895 34.22441 DYNA EXTERN> -179.11873 -472.48857 0.00000 -260.00663 0.00000 DYNA PRESS> 0.00000 -212.50189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.41124 234.84459 -639.25582 284.42640 DYNA PROP> 21.95813 -400.69160 242.20335 3.71964 318.75283 DYNA INTERN> 89.01737 115.81738 0.00000 33.29895 34.22441 DYNA EXTERN> -179.11873 -472.48857 0.00000 -260.00663 0.00000 DYNA PRESS> 0.00000 -212.50189 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 -404.32309 242.48987 -646.81295 293.68580 DYNA PROP> 22.25787 -402.21240 249.94147 2.11068 313.67986 DYNA INTERN> 85.05673 117.38524 0.00000 28.15889 27.59495 DYNA EXTERN> -164.36074 -481.10508 0.00000 -259.54294 0.00000 DYNA PRESS> 0.00000 -209.11990 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 -404.92053 242.17991 -647.10045 293.31041 DYNA PROP> 20.82043 -402.25481 249.04265 2.66572 430.69172 DYNA INTERN> 82.44930 113.55690 0.00000 35.44131 33.80111 DYNA EXTERN> -179.67082 -470.78768 0.00000 -261.89058 0.00000 DYNA PRESS> 0.00000 -287.12781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92053 242.17991 -647.10045 293.31041 DYNA PROP> 20.82043 -400.06132 249.04265 4.85921 430.69172 DYNA INTERN> 82.44930 113.55690 0.00000 35.44131 33.80111 DYNA EXTERN> -179.67082 -470.78768 0.00000 -261.89058 0.00000 DYNA PRESS> 0.00000 -287.12781 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 -404.54124 253.82201 -658.36325 307.41046 DYNA PROP> 21.63872 -402.18850 261.13067 2.35275 709.24540 DYNA INTERN> 90.33524 91.90055 0.00000 38.58711 36.88776 DYNA EXTERN> -182.94284 -475.94314 0.00000 -257.18793 0.00000 DYNA PRESS> 0.00000 -472.83027 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 -403.92383 238.31361 -642.23744 288.62783 DYNA PROP> 22.46977 -402.35204 246.12038 1.57179 153.29314 DYNA INTERN> 85.13107 120.75414 0.00000 32.12050 31.52266 DYNA EXTERN> -174.79255 -473.67194 0.00000 -263.30132 0.00000 DYNA PRESS> 0.00000 -102.19543 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.61821 245.69173 -650.30994 297.56367 AVER PROP> 21.48142 -402.22158 252.88441 2.39663 249.62047 AVER INTERN> 81.76051 109.84144 0.00000 34.26910 36.46789 AVER EXTERN> -173.35376 -478.92180 0.00000 -260.37332 0.00000 AVER PRESS> 0.00000 -166.41364 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2246.00000 0.38682 8.08980 8.34866 9.79776 FLUC PROP> 0.63543 0.07606 7.84039 0.41592 282.60180 FLUC INTERN> 6.24899 6.81211 0.00000 4.72006 4.41666 FLUC EXTERN> 6.57113 5.59524 0.00000 1.99176 0.00000 FLUC PRESS> 0.00000 188.40120 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.70800011E-05 3.70800011E-05 E AT STEP 0 : -402.24013 -402.24013 CORR. COEFFICIENT : 0.14072357 0.14072357 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.92383 238.31361 -642.23744 288.62783 DYNA PROP> 22.46977 -401.94850 246.12038 1.97532 153.29314 DYNA INTERN> 85.13107 120.75414 0.00000 32.12050 31.52266 DYNA EXTERN> -174.79255 -473.67194 0.00000 -263.30132 0.00000 DYNA PRESS> 0.00000 -102.19543 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 -406.16558 255.51568 -661.68126 309.46171 DYNA PROP> 19.31235 -402.37654 261.38216 3.78904 124.84303 DYNA INTERN> 73.61399 93.37295 0.00000 34.97038 40.79573 DYNA EXTERN> -165.62916 -469.52382 0.00000 -269.28132 0.00000 DYNA PRESS> 0.00000 -83.22869 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 -404.78916 251.58175 -656.37091 304.69722 DYNA PROP> 22.09858 -402.58715 258.87782 2.20201 -60.27061 DYNA INTERN> 76.63553 104.35991 0.00000 30.70041 36.44433 DYNA EXTERN> -164.56139 -473.28321 0.00000 -266.66648 0.00000 DYNA PRESS> 0.00000 40.18041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.78916 251.58175 -656.37091 304.69722 DYNA PROP> 22.09858 -400.31362 258.87782 4.47554 -60.27061 DYNA INTERN> 76.63553 104.35991 0.00000 30.70041 36.44433 DYNA EXTERN> -164.56139 -473.28321 0.00000 -266.66648 0.00000 DYNA PRESS> 0.00000 40.18041 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 -405.32053 241.30340 -646.62394 292.24885 DYNA PROP> 21.16049 -402.52000 247.88127 2.80053 536.66605 DYNA INTERN> 85.88834 104.32857 0.00000 36.27990 36.08915 DYNA EXTERN> -172.95599 -468.53241 0.00000 -267.72150 0.00000 DYNA PRESS> 0.00000 -357.77737 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 -404.77158 236.13230 -640.90388 285.98598 DYNA PROP> 21.45974 -402.45328 243.12392 2.31830 748.10386 DYNA INTERN> 89.20980 121.72285 0.00000 33.76652 27.59912 DYNA EXTERN> -162.71672 -484.47883 0.00000 -266.00662 0.00000 DYNA PRESS> 0.00000 -498.73591 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.77158 236.13230 -640.90388 285.98598 DYNA PROP> 21.45974 -401.86286 243.12392 2.90872 748.10386 DYNA INTERN> 89.20980 121.72285 0.00000 33.76652 27.59912 DYNA EXTERN> -162.71672 -484.47883 0.00000 -266.00662 0.00000 DYNA PRESS> 0.00000 -498.73591 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 -404.37433 239.78105 -644.15538 290.40509 DYNA PROP> 21.58720 -402.32748 246.72957 2.04685 308.24820 DYNA INTERN> 83.49300 115.22042 0.00000 29.91721 37.70664 DYNA EXTERN> -162.44732 -482.35091 0.00000 -265.69442 0.00000 DYNA PRESS> 0.00000 -205.49880 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 -404.55389 243.39166 -647.94555 294.77799 DYNA PROP> 20.36356 -402.29951 249.81766 2.25438 316.01798 DYNA INTERN> 69.99708 113.26488 0.00000 33.66462 43.01715 DYNA EXTERN> -174.29482 -471.81464 0.00000 -261.77982 0.00000 DYNA PRESS> 0.00000 -210.67866 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> 1123600 2247.20000 -404.55389 243.39166 -647.94555 294.77799 DYNA PROP> 20.36356 -405.08652 249.81766 -0.53263 316.01798 DYNA INTERN> 69.99708 113.26488 0.00000 33.66462 43.01715 DYNA EXTERN> -174.29482 -471.81464 0.00000 -261.77982 0.00000 DYNA PRESS> 0.00000 -210.67866 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 -403.98587 240.42116 -644.40704 291.18034 DYNA PROP> 21.28993 -402.07772 247.35460 1.90815 96.97035 DYNA INTERN> 86.16872 120.35872 0.00000 30.12746 32.72257 DYNA EXTERN> -181.41633 -470.15813 0.00000 -262.21005 0.00000 DYNA PRESS> 0.00000 -64.64690 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 -403.90060 235.55958 -639.46019 285.29236 DYNA PROP> 21.50365 -402.27617 242.89749 1.62443 839.66556 DYNA INTERN> 82.24366 124.18090 0.00000 24.65429 33.51960 DYNA EXTERN> -171.96877 -463.87499 0.00000 -268.21488 0.00000 DYNA PRESS> 0.00000 -559.77704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.90060 235.55958 -639.46019 285.29236 DYNA PROP> 21.50365 -400.22176 242.89749 3.67885 839.66556 DYNA INTERN> 82.24366 124.18090 0.00000 24.65429 33.51960 DYNA EXTERN> -171.96877 -463.87499 0.00000 -268.21488 0.00000 DYNA PRESS> 0.00000 -559.77704 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 -404.67616 239.84821 -644.52437 290.48643 DYNA PROP> 20.79480 -402.42896 246.42485 2.24720 330.54578 DYNA INTERN> 69.40253 113.73641 0.00000 34.69118 45.63879 DYNA EXTERN> -166.25307 -476.25990 0.00000 -265.48031 0.00000 DYNA PRESS> 0.00000 -220.36385 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 -405.18059 253.63657 -658.81716 307.18586 DYNA PROP> 20.47661 -402.53733 260.07505 2.64326 266.43372 DYNA INTERN> 76.81603 115.51202 0.00000 26.76544 30.49929 DYNA EXTERN> -166.76431 -475.65746 0.00000 -265.98818 0.00000 DYNA PRESS> 0.00000 -177.62248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.66901 245.25727 -649.92628 297.03748 AVER PROP> 21.01908 -402.38892 252.09459 2.28009 258.21343 AVER INTERN> 79.65735 111.32524 0.00000 33.84878 34.50114 AVER EXTERN> -168.09386 -475.88568 0.00000 -265.27925 0.00000 AVER PRESS> 0.00000 -172.14228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2248.00000 0.46078 8.77505 9.00998 10.62769 FLUC PROP> 0.77929 0.17069 8.51302 0.45412 258.96994 FLUC INTERN> 6.92948 7.79282 0.00000 4.15640 3.97183 FLUC EXTERN> 6.91570 5.68793 0.00000 2.86554 0.00000 FLUC PRESS> 0.00000 172.64663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.49186301E-04 2.49186301E-04 E AT STEP 0 : -402.51364 -402.51364 CORR. COEFFICIENT : 0.42143397 0.42143397 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.18059 253.63657 -658.81716 307.18586 DYNA PROP> 20.47661 -403.33274 260.07505 1.84785 266.43372 DYNA INTERN> 76.81603 115.51202 0.00000 26.76544 30.49929 DYNA EXTERN> -166.76431 -475.65746 0.00000 -265.98818 0.00000 DYNA PRESS> 0.00000 -177.62248 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 -404.81091 251.70280 -656.51372 304.84383 DYNA PROP> 20.15868 -402.52301 258.37563 2.28791 -12.18582 DYNA INTERN> 66.84075 107.71706 0.00000 33.98491 38.95941 DYNA EXTERN> -167.39883 -472.25813 0.00000 -264.35889 0.00000 DYNA PRESS> 0.00000 8.12388 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 -404.45989 250.94031 -655.40020 303.92036 DYNA PROP> 20.90742 -402.28704 257.59352 2.17285 249.50821 DYNA INTERN> 74.69630 116.80650 0.00000 34.76915 33.01700 DYNA EXTERN> -183.16138 -469.33110 0.00000 -262.19667 0.00000 DYNA PRESS> 0.00000 -166.33880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.45989 250.94031 -655.40020 303.92036 DYNA PROP> 20.90742 -401.44702 257.59352 3.01287 249.50821 DYNA INTERN> 74.69630 116.80650 0.00000 34.76915 33.01700 DYNA EXTERN> -183.16138 -469.33110 0.00000 -262.19667 0.00000 DYNA PRESS> 0.00000 -166.33880 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 -404.23784 248.38193 -652.61976 300.82183 DYNA PROP> 20.57342 -402.02972 254.98424 2.20811 -66.82920 DYNA INTERN> 75.64023 102.68542 0.00000 42.10062 31.66597 DYNA EXTERN> -160.01018 -487.07692 0.00000 -257.62491 0.00000 DYNA PRESS> 0.00000 44.55280 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 -403.90122 242.32009 -646.22131 293.48019 DYNA PROP> 21.70638 -401.98895 249.43484 1.91227 244.15304 DYNA INTERN> 87.38509 112.50942 0.00000 32.56902 29.76198 DYNA EXTERN> -160.14136 -488.40776 0.00000 -259.89770 0.00000 DYNA PRESS> 0.00000 -162.76869 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.90122 242.32009 -646.22131 293.48019 DYNA PROP> 21.70638 -401.17897 249.43484 2.72225 244.15304 DYNA INTERN> 87.38509 112.50942 0.00000 32.56902 29.76198 DYNA EXTERN> -160.14136 -488.40776 0.00000 -259.89770 0.00000 DYNA PRESS> 0.00000 -162.76869 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 -404.31889 250.93942 -655.25830 303.91927 DYNA PROP> 20.72964 -402.10601 257.56249 2.21288 36.87849 DYNA INTERN> 77.14456 104.27392 0.00000 35.24394 40.66473 DYNA EXTERN> -165.95508 -483.33608 0.00000 -263.29431 0.00000 DYNA PRESS> 0.00000 -24.58566 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 -404.05050 245.33603 -649.38654 297.13287 DYNA PROP> 21.08756 -402.30677 252.54146 1.74373 64.02439 DYNA INTERN> 71.74378 116.17233 0.00000 26.52044 44.47000 DYNA EXTERN> -160.87655 -485.27542 0.00000 -262.14112 0.00000 DYNA PRESS> 0.00000 -42.68292 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05050 245.33603 -649.38654 297.13287 DYNA PROP> 21.08756 -401.19277 252.54146 2.85773 64.02439 DYNA INTERN> 71.74378 116.17233 0.00000 26.52044 44.47000 DYNA EXTERN> -160.87655 -485.27542 0.00000 -262.14112 0.00000 DYNA PRESS> 0.00000 -42.68292 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 -404.91446 245.89071 -650.80517 297.80466 DYNA PROP> 20.00859 -402.42243 252.34052 2.49203 129.99736 DYNA INTERN> 69.69849 106.17325 0.00000 34.74598 40.82148 DYNA EXTERN> -165.05322 -474.66740 0.00000 -262.52377 0.00000 DYNA PRESS> 0.00000 -86.66491 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 -404.85675 243.10964 -647.96639 294.43643 DYNA PROP> 20.19940 -402.36415 249.35917 2.49260 -121.69947 DYNA INTERN> 75.62532 109.68329 0.00000 31.87970 39.67452 DYNA EXTERN> -165.98506 -475.45992 0.00000 -263.38424 0.00000 DYNA PRESS> 0.00000 81.13298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.85675 243.10964 -647.96639 294.43643 DYNA PROP> 20.19940 -403.57255 249.35917 1.28420 -121.69947 DYNA INTERN> 75.62532 109.68329 0.00000 31.87970 39.67452 DYNA EXTERN> -165.98506 -475.45992 0.00000 -263.38424 0.00000 DYNA PRESS> 0.00000 81.13298 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 -405.17338 249.10605 -654.27943 301.69883 DYNA PROP> 19.87215 -402.52884 255.29515 2.64454 363.54098 DYNA INTERN> 80.87539 102.01856 0.00000 33.62500 29.64041 DYNA EXTERN> -166.99091 -466.48921 0.00000 -266.95867 0.00000 DYNA PRESS> 0.00000 -242.36066 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 -404.81757 245.12890 -649.94647 296.88201 DYNA PROP> 20.25106 -402.40066 251.50093 2.41691 592.52417 DYNA INTERN> 76.74197 102.22921 0.00000 26.87879 41.88887 DYNA EXTERN> -162.14376 -468.61914 0.00000 -266.92241 0.00000 DYNA PRESS> 0.00000 -395.01611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.54401 244.16654 -648.71055 295.71647 AVER PROP> 20.52733 -402.32334 250.83045 2.22067 243.61997 AVER INTERN> 76.69143 112.13657 0.00000 34.16915 36.88437 AVER EXTERN> -166.84519 -477.99875 0.00000 -263.74812 0.00000 AVER PRESS> 0.00000 -162.41332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2250.00000 0.36536 7.76153 7.97131 9.40019 FLUC PROP> 0.55393 0.19426 7.56979 0.33889 275.38536 FLUC INTERN> 5.99616 6.83718 0.00000 3.94709 4.23808 FLUC EXTERN> 6.64763 7.29537 0.00000 3.04919 0.00000 FLUC PRESS> 0.00000 183.59024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.41297171E-04 -1.41297171E-04 E AT STEP 0 : -402.25262 -402.25262 CORR. COEFFICIENT : -0.20996928 -0.20996928 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81757 245.12890 -649.94647 296.88201 DYNA PROP> 20.25106 -404.60832 251.50093 0.20926 592.52417 DYNA INTERN> 76.74197 102.22921 0.00000 26.87879 41.88887 DYNA EXTERN> -162.14376 -468.61914 0.00000 -266.92241 0.00000 DYNA PRESS> 0.00000 -395.01611 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 -404.60846 244.57016 -649.17863 296.20531 DYNA PROP> 20.41840 -402.21950 251.17535 2.38897 146.16657 DYNA INTERN> 77.62031 118.31950 0.00000 35.14557 33.20728 DYNA EXTERN> -182.23824 -468.40841 0.00000 -262.82463 0.00000 DYNA PRESS> 0.00000 -97.44438 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 -404.83688 252.30842 -657.14530 305.57731 DYNA PROP> 20.48137 -402.17325 258.68512 2.66363 288.12101 DYNA INTERN> 77.08977 109.82265 0.00000 29.23836 42.06209 DYNA EXTERN> -174.82712 -477.99345 0.00000 -262.53759 0.00000 DYNA PRESS> 0.00000 -192.08067 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.83688 252.30842 -657.14530 305.57731 DYNA PROP> 20.48137 -404.16278 258.68512 0.67410 288.12101 DYNA INTERN> 77.08977 109.82265 0.00000 29.23836 42.06209 DYNA EXTERN> -174.82712 -477.99345 0.00000 -262.53759 0.00000 DYNA PRESS> 0.00000 -192.08067 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 -404.38730 250.22242 -654.60972 303.05090 DYNA PROP> 20.93434 -402.00008 257.00079 2.38722 343.69204 DYNA INTERN> 79.37060 108.57523 0.00000 30.94370 35.64825 DYNA EXTERN> -177.84375 -469.12408 0.00000 -262.17966 0.00000 DYNA PRESS> 0.00000 -229.12803 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 -403.77995 241.55174 -645.33169 292.54961 DYNA PROP> 22.31109 -402.21815 249.18714 1.56180 680.70065 DYNA INTERN> 95.55539 114.02300 0.00000 31.95252 35.41960 DYNA EXTERN> -173.93024 -489.95901 0.00000 -258.39295 0.00000 DYNA PRESS> 0.00000 -453.80043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.77995 241.55174 -645.33169 292.54961 DYNA PROP> 22.31109 -400.15543 249.18714 3.62452 680.70065 DYNA INTERN> 95.55539 114.02300 0.00000 31.95252 35.41960 DYNA EXTERN> -173.93024 -489.95901 0.00000 -258.39295 0.00000 DYNA PRESS> 0.00000 -453.80043 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 -405.39436 262.85410 -668.24846 318.34946 DYNA PROP> 19.80284 -402.34241 269.06901 3.05195 -99.95468 DYNA INTERN> 68.12318 107.08669 0.00000 28.02465 29.59381 DYNA EXTERN> -160.99366 -478.22540 0.00000 -261.85773 0.00000 DYNA PRESS> 0.00000 66.63646 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 -405.24241 248.87234 -654.11475 301.41578 DYNA PROP> 20.27478 -402.35467 255.30153 2.88774 360.61939 DYNA INTERN> 73.67867 111.51764 0.00000 29.95822 33.60473 DYNA EXTERN> -160.19971 -480.89272 0.00000 -261.78158 0.00000 DYNA PRESS> 0.00000 -240.41293 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24241 248.87234 -654.11475 301.41578 DYNA PROP> 20.27478 -405.77197 255.30153 -0.52956 360.61939 DYNA INTERN> 73.67867 111.51764 0.00000 29.95822 33.60473 DYNA EXTERN> -160.19971 -480.89272 0.00000 -261.78158 0.00000 DYNA PRESS> 0.00000 -240.41293 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 -404.38266 238.33983 -642.72249 288.65959 DYNA PROP> 21.46579 -402.45225 245.54632 1.93041 -242.46976 DYNA INTERN> 73.33297 115.73674 0.00000 29.13819 45.76127 DYNA EXTERN> -166.38219 -479.71771 0.00000 -260.59177 0.00000 DYNA PRESS> 0.00000 161.64650 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 -404.45702 243.50976 -647.96677 294.92102 DYNA PROP> 21.27242 -402.44383 250.64547 2.01319 371.17562 DYNA INTERN> 83.57317 111.76937 0.00000 30.31773 33.85925 DYNA EXTERN> -164.73005 -484.71164 0.00000 -258.04461 0.00000 DYNA PRESS> 0.00000 -247.45041 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.45702 243.50976 -647.96677 294.92102 DYNA PROP> 21.27242 -403.63863 250.64547 0.81838 371.17562 DYNA INTERN> 83.57317 111.76937 0.00000 30.31773 33.85925 DYNA EXTERN> -164.73005 -484.71164 0.00000 -258.04461 0.00000 DYNA PRESS> 0.00000 -247.45041 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 -404.50050 255.50470 -660.00520 309.44840 DYNA PROP> 20.85379 -402.34344 262.43886 2.15706 147.07529 DYNA INTERN> 80.17444 107.76794 0.00000 30.82195 33.51092 DYNA EXTERN> -167.71817 -484.29923 0.00000 -260.26305 0.00000 DYNA PRESS> 0.00000 -98.05019 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 -404.88376 260.90368 -665.78744 315.98725 DYNA PROP> 20.62074 -402.51532 267.64546 2.36844 767.09937 DYNA INTERN> 79.46189 97.42071 0.00000 28.52469 37.84546 DYNA EXTERN> -172.24476 -471.25081 0.00000 -265.54461 0.00000 DYNA PRESS> 0.00000 -511.39958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.59638 245.02352 -649.61991 296.75438 AVER PROP> 20.87068 -402.30515 251.89584 2.29123 232.13218 AVER INTERN> 80.28012 109.95652 0.00000 31.23503 35.98094 AVER EXTERN> -168.52708 -476.95132 0.00000 -261.59412 0.00000 AVER PRESS> 0.00000 -154.75479 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2252.00000 0.38938 9.16454 9.40209 11.09941 FLUC PROP> 0.61561 0.13712 8.96411 0.39435 251.24220 FLUC INTERN> 6.10930 7.40285 0.00000 4.40057 4.37019 FLUC EXTERN> 6.10452 6.52905 0.00000 2.46988 0.00000 FLUC PRESS> 0.00000 167.49480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.49462711E-04 -2.49462711E-04 E AT STEP 0 : -402.18030 -402.18030 CORR. COEFFICIENT : -0.52519870 -0.52519870 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.88376 260.90368 -665.78744 315.98725 DYNA PROP> 20.62074 -402.87484 267.64546 2.00892 767.09937 DYNA INTERN> 79.46189 97.42071 0.00000 28.52469 37.84546 DYNA EXTERN> -172.24476 -471.25081 0.00000 -265.54461 0.00000 DYNA PRESS> 0.00000 -511.39958 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 -404.71872 234.72419 -639.44291 284.28059 DYNA PROP> 20.64099 -402.44036 241.61394 2.27836 297.51010 DYNA INTERN> 85.50823 111.90456 0.00000 25.33733 40.52883 DYNA EXTERN> -176.58752 -458.38387 0.00000 -267.75048 0.00000 DYNA PRESS> 0.00000 -198.34006 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 -404.03174 221.53310 -625.56483 268.30451 DYNA PROP> 22.59721 -402.46323 229.47672 1.56851 -27.98182 DYNA INTERN> 97.27095 110.28646 0.00000 31.52028 34.94748 DYNA EXTERN> -162.96360 -470.74042 0.00000 -265.88599 0.00000 DYNA PRESS> 0.00000 18.65455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.03174 221.53310 -625.56483 268.30451 DYNA PROP> 22.59721 -400.80053 229.47672 3.23120 -27.98182 DYNA INTERN> 97.27095 110.28646 0.00000 31.52028 34.94748 DYNA EXTERN> -162.96360 -470.74042 0.00000 -265.88599 0.00000 DYNA PRESS> 0.00000 18.65455 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 -405.38646 235.33669 -640.72315 285.02240 DYNA PROP> 20.68636 -402.41786 242.00563 2.96860 205.80537 DYNA INTERN> 78.16911 107.40646 0.00000 33.99544 31.32641 DYNA EXTERN> -155.57779 -469.73752 0.00000 -266.30525 0.00000 DYNA PRESS> 0.00000 -137.20358 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 -405.24361 248.28536 -653.52897 300.70488 DYNA PROP> 20.59356 -402.52190 255.18031 2.72170 514.80778 DYNA INTERN> 74.11957 101.11268 0.00000 35.67492 35.04497 DYNA EXTERN> -167.57317 -466.65032 0.00000 -265.25763 0.00000 DYNA PRESS> 0.00000 -343.20519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.24361 248.28536 -653.52897 300.70488 DYNA PROP> 20.59356 -405.21653 255.18031 0.02707 514.80778 DYNA INTERN> 74.11957 101.11268 0.00000 35.67492 35.04497 DYNA EXTERN> -167.57317 -466.65032 0.00000 -265.25763 0.00000 DYNA PRESS> 0.00000 -343.20519 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 -404.56128 239.93768 -644.49896 290.59479 DYNA PROP> 20.94547 -402.32285 247.01794 2.23843 294.31146 DYNA INTERN> 83.04235 110.37750 0.00000 29.66053 35.15925 DYNA EXTERN> -176.97653 -465.92136 0.00000 -259.84069 0.00000 DYNA PRESS> 0.00000 -196.20764 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 -404.60781 245.19474 -649.80256 296.96175 DYNA PROP> 20.90294 -402.10455 252.05190 2.50326 284.89080 DYNA INTERN> 75.65089 102.97911 0.00000 29.44058 33.32699 DYNA EXTERN> -157.83820 -477.92993 0.00000 -255.43200 0.00000 DYNA PRESS> 0.00000 -189.92720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.60781 245.19474 -649.80256 296.96175 DYNA PROP> 20.90294 -402.50952 252.05190 2.09829 284.89080 DYNA INTERN> 75.65089 102.97911 0.00000 29.44058 33.32699 DYNA EXTERN> -157.83820 -477.92993 0.00000 -255.43200 0.00000 DYNA PRESS> 0.00000 -189.92720 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 -404.70213 252.14398 -656.84612 305.37816 DYNA PROP> 20.52643 -402.06232 258.79900 2.63982 256.92929 DYNA INTERN> 77.44676 111.33713 0.00000 31.16192 30.63872 DYNA EXTERN> -168.04497 -481.43745 0.00000 -257.94823 0.00000 DYNA PRESS> 0.00000 -171.28620 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 -404.47011 237.54707 -642.01718 287.69946 DYNA PROP> 20.63580 -402.16089 244.29152 2.30922 -273.31922 DYNA INTERN> 76.42671 118.25061 0.00000 32.06273 39.30980 DYNA EXTERN> -170.51419 -475.32406 0.00000 -262.22878 0.00000 DYNA PRESS> 0.00000 182.21281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.47011 237.54707 -642.01718 287.69946 DYNA PROP> 20.63580 -400.96346 244.29152 3.50665 -273.31922 DYNA INTERN> 76.42671 118.25061 0.00000 32.06273 39.30980 DYNA EXTERN> -170.51419 -475.32406 0.00000 -262.22878 0.00000 DYNA PRESS> 0.00000 182.21281 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 -404.30236 253.24698 -657.54933 306.71402 DYNA PROP> 21.35777 -402.05280 260.06111 2.24956 24.59631 DYNA INTERN> 81.42882 103.11427 0.00000 33.84471 34.50480 DYNA EXTERN> -173.67507 -476.62070 0.00000 -260.14616 0.00000 DYNA PRESS> 0.00000 -16.39754 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 -404.55419 244.49845 -649.05265 296.11846 DYNA PROP> 20.28508 -401.91851 251.04281 2.63569 371.52535 DYNA INTERN> 85.13700 108.53345 0.00000 31.42495 39.92651 DYNA EXTERN> -178.36434 -475.80802 0.00000 -259.90219 0.00000 DYNA PRESS> 0.00000 -247.68357 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.58896 242.98860 -647.57756 294.28983 AVER PROP> 21.00195 -402.26280 249.96866 2.32616 260.74624 AVER INTERN> 80.36137 108.84366 0.00000 31.91933 36.34182 AVER EXTERN> -169.64243 -472.99637 0.00000 -262.40494 0.00000 AVER PRESS> 0.00000 -173.83083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2254.00000 0.42652 8.27140 8.46318 10.01771 FLUC PROP> 0.60003 0.17870 8.01258 0.40209 264.16646 FLUC INTERN> 6.06985 6.09394 0.00000 4.60476 4.06425 FLUC EXTERN> 5.95993 6.30494 0.00000 3.79944 0.00000 FLUC PRESS> 0.00000 176.11097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.46425560E-04 5.46425560E-04 E AT STEP 0 : -402.53629 -402.53629 CORR. COEFFICIENT : 0.88270702 0.88270702 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.55419 244.49845 -649.05265 296.11846 DYNA PROP> 20.28508 -404.05950 251.04281 0.49469 371.52535 DYNA INTERN> 85.13700 108.53345 0.00000 31.42495 39.92651 DYNA EXTERN> -178.36434 -475.80802 0.00000 -259.90219 0.00000 DYNA PRESS> 0.00000 -247.68357 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 -404.21475 241.83946 -646.05420 292.89807 DYNA PROP> 20.68198 -402.06321 248.59140 2.15154 152.64864 DYNA INTERN> 86.90764 117.33174 0.00000 37.50015 34.63130 DYNA EXTERN> -178.01937 -479.76245 0.00000 -264.64321 0.00000 DYNA PRESS> 0.00000 -101.76576 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 -404.56763 243.99058 -648.55822 295.50336 DYNA PROP> 20.53980 -402.23264 250.50611 2.33499 369.32336 DYNA INTERN> 80.61920 98.18007 0.00000 35.73599 31.93927 DYNA EXTERN> -154.82998 -473.30512 0.00000 -266.89763 0.00000 DYNA PRESS> 0.00000 -246.21557 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.56763 243.99058 -648.55822 295.50336 DYNA PROP> 20.53980 -402.90508 250.50611 1.66256 369.32336 DYNA INTERN> 80.61920 98.18007 0.00000 35.73599 31.93927 DYNA EXTERN> -154.82998 -473.30512 0.00000 -266.89763 0.00000 DYNA PRESS> 0.00000 -246.21557 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 -403.80801 243.92728 -647.73528 295.42669 DYNA PROP> 21.36832 -402.15606 251.06302 1.65194 818.89881 DYNA INTERN> 88.05981 116.40172 0.00000 26.57447 31.09323 DYNA EXTERN> -174.95137 -466.45779 0.00000 -268.45534 0.00000 DYNA PRESS> 0.00000 -545.93254 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 -404.56282 238.55787 -643.12069 288.92366 DYNA PROP> 20.49602 -402.17381 245.15095 2.38901 79.54045 DYNA INTERN> 81.40765 110.48550 0.00000 25.65868 38.62442 DYNA EXTERN> -165.65470 -468.75057 0.00000 -264.89168 0.00000 DYNA PRESS> 0.00000 -53.02696 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.56282 238.55787 -643.12069 288.92366 DYNA PROP> 20.49602 -402.10335 245.15095 2.45947 79.54045 DYNA INTERN> 81.40765 110.48550 0.00000 25.65868 38.62442 DYNA EXTERN> -165.65470 -468.75057 0.00000 -264.89168 0.00000 DYNA PRESS> 0.00000 -53.02696 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 -404.10491 239.14124 -643.24615 289.63020 DYNA PROP> 21.60566 -402.33511 246.35210 1.76980 147.84855 DYNA INTERN> 80.80829 96.52051 0.00000 34.07701 32.17994 DYNA EXTERN> -161.04132 -458.39934 0.00000 -267.39125 0.00000 DYNA PRESS> 0.00000 -98.56570 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 -404.62299 249.50152 -654.12451 302.17780 DYNA PROP> 20.98041 -402.43988 256.34924 2.18311 412.15237 DYNA INTERN> 81.79635 103.14273 0.00000 33.74896 36.20092 DYNA EXTERN> -164.95829 -476.01636 0.00000 -268.03881 0.00000 DYNA PRESS> 0.00000 -274.76824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.62299 249.50152 -654.12451 302.17780 DYNA PROP> 20.98041 -400.27317 256.34924 4.34982 412.15237 DYNA INTERN> 81.79635 103.14273 0.00000 33.74896 36.20092 DYNA EXTERN> -164.95829 -476.01636 0.00000 -268.03881 0.00000 DYNA PRESS> 0.00000 -274.76824 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 -404.58384 248.17843 -652.76228 300.57538 DYNA PROP> 21.26633 -402.57605 255.04896 2.00779 104.95884 DYNA INTERN> 86.10150 107.03803 0.00000 35.87858 32.62483 DYNA EXTERN> -154.37764 -493.13361 0.00000 -266.89396 0.00000 DYNA PRESS> 0.00000 -69.97256 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 -405.17950 254.61297 -659.79247 308.36841 DYNA PROP> 20.19643 -402.49241 261.03206 2.68709 114.25990 DYNA INTERN> 71.06566 105.02184 0.00000 45.63839 32.39451 DYNA EXTERN> -164.83677 -481.60740 0.00000 -267.46869 0.00000 DYNA PRESS> 0.00000 -76.17327 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.17950 254.61297 -659.79247 308.36841 DYNA PROP> 20.19643 -403.95722 261.03206 1.22227 114.25990 DYNA INTERN> 71.06566 105.02184 0.00000 45.63839 32.39451 DYNA EXTERN> -164.83677 -481.60740 0.00000 -267.46869 0.00000 DYNA PRESS> 0.00000 -76.17327 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 -404.89845 234.71122 -639.60967 284.26488 DYNA PROP> 20.69027 -402.53214 241.27400 2.36631 -130.31222 DYNA INTERN> 74.82473 114.42087 0.00000 32.35264 30.86119 DYNA EXTERN> -155.93125 -467.08651 0.00000 -269.05134 0.00000 DYNA PRESS> 0.00000 86.87482 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 -404.35611 240.26527 -644.62138 290.99153 DYNA PROP> 21.39443 -402.45652 247.32029 1.89960 604.30190 DYNA INTERN> 89.16013 118.37285 0.00000 37.09340 30.90686 DYNA EXTERN> -179.13984 -470.82138 0.00000 -270.19340 0.00000 DYNA PRESS> 0.00000 -402.86793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.58909 244.56848 -649.15758 296.20327 AVER PROP> 20.83026 -402.33721 251.32223 2.25188 264.01249 AVER INTERN> 80.49095 107.05995 0.00000 35.21929 34.80112 AVER EXTERN> -165.22691 -474.23599 0.00000 -267.26599 0.00000 AVER PRESS> 0.00000 -176.00833 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2256.00000 0.39591 8.55422 8.75118 10.36024 FLUC PROP> 0.61285 0.18595 8.34035 0.37860 271.59873 FLUC INTERN> 6.12499 7.24526 0.00000 5.20104 3.69090 FLUC EXTERN> 6.34466 7.60471 0.00000 2.39821 0.00000 FLUC PRESS> 0.00000 181.06582 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.78163631E-04 -5.78163631E-04 E AT STEP 0 : -402.04784 -402.04784 CORR. COEFFICIENT : -0.89756436 -0.89756436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.35611 240.26527 -644.62138 290.99153 DYNA PROP> 21.39443 -401.07939 247.32029 3.27672 604.30190 DYNA INTERN> 89.16013 118.37285 0.00000 37.09340 30.90686 DYNA EXTERN> -179.13984 -470.82138 0.00000 -270.19340 0.00000 DYNA PRESS> 0.00000 -402.86793 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 -404.71129 252.30493 -657.01622 305.57308 DYNA PROP> 20.29488 -402.20055 258.68790 2.51075 104.50828 DYNA INTERN> 70.55073 109.33258 0.00000 31.12033 34.92687 DYNA EXTERN> -163.52044 -473.83564 0.00000 -265.59065 0.00000 DYNA PRESS> 0.00000 -69.67219 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 -404.34079 245.68672 -650.02750 297.55759 DYNA PROP> 21.38479 -402.23526 252.72965 2.10553 323.44211 DYNA INTERN> 82.99183 104.35118 0.00000 29.51580 35.43316 DYNA EXTERN> -166.37038 -469.86408 0.00000 -266.08501 0.00000 DYNA PRESS> 0.00000 -215.62807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.34079 245.68672 -650.02750 297.55759 DYNA PROP> 21.38479 -402.90545 252.72965 1.43534 323.44211 DYNA INTERN> 82.99183 104.35118 0.00000 29.51580 35.43316 DYNA EXTERN> -166.37038 -469.86408 0.00000 -266.08501 0.00000 DYNA PRESS> 0.00000 -215.62807 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 -403.43867 227.65581 -631.09448 275.71989 DYNA PROP> 22.46994 -402.18554 235.64805 1.25313 -466.38759 DYNA INTERN> 90.56520 109.37792 0.00000 34.84235 38.36612 DYNA EXTERN> -165.70807 -473.96915 0.00000 -264.56884 0.00000 DYNA PRESS> 0.00000 310.92506 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 -404.67080 235.48794 -640.15874 285.20558 DYNA PROP> 20.81133 -402.20760 242.24329 2.46320 445.86901 DYNA INTERN> 87.42237 112.84449 0.00000 31.55911 32.82796 DYNA EXTERN> -170.62230 -467.44243 0.00000 -266.74793 0.00000 DYNA PRESS> 0.00000 -297.24600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.67080 235.48794 -640.15874 285.20558 DYNA PROP> 20.81133 -402.96133 242.24329 1.70947 445.86901 DYNA INTERN> 87.42237 112.84449 0.00000 31.55911 32.82796 DYNA EXTERN> -170.62230 -467.44243 0.00000 -266.74793 0.00000 DYNA PRESS> 0.00000 -297.24600 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 -404.34776 254.39677 -658.74452 308.10656 DYNA PROP> 21.83293 -402.39700 261.74670 1.95076 255.89882 DYNA INTERN> 87.20420 94.75729 0.00000 29.88358 27.72746 DYNA EXTERN> -156.55057 -475.75546 0.00000 -266.01103 0.00000 DYNA PRESS> 0.00000 -170.59922 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 -404.63266 237.49486 -642.12752 287.63622 DYNA PROP> 21.60766 -402.34154 244.78713 2.29112 513.11118 DYNA INTERN> 89.48547 112.95460 0.00000 33.04454 30.67779 DYNA EXTERN> -164.40982 -477.46020 0.00000 -266.41990 0.00000 DYNA PRESS> 0.00000 -342.07412 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.63266 237.49486 -642.12752 287.63622 DYNA PROP> 21.60766 -403.01508 244.78713 1.61758 513.11118 DYNA INTERN> 89.48547 112.95460 0.00000 33.04454 30.67779 DYNA EXTERN> -164.40982 -477.46020 0.00000 -266.41990 0.00000 DYNA PRESS> 0.00000 -342.07412 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 -404.49492 241.93318 -646.42810 293.01159 DYNA PROP> 22.20683 -402.28519 249.48901 2.20974 300.56982 DYNA INTERN> 92.66455 101.05251 0.00000 32.91371 36.44442 DYNA EXTERN> -160.84459 -479.25769 0.00000 -269.40102 0.00000 DYNA PRESS> 0.00000 -200.37988 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 -404.74684 244.09143 -648.83827 295.62550 DYNA PROP> 21.94083 -402.26793 251.46720 2.47890 628.10988 DYNA INTERN> 86.60180 98.75389 0.00000 37.09495 40.51772 DYNA EXTERN> -165.69064 -477.61970 0.00000 -268.49629 0.00000 DYNA PRESS> 0.00000 -418.73992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.74684 244.09143 -648.83827 295.62550 DYNA PROP> 21.94083 -402.07145 251.46720 2.67539 628.10988 DYNA INTERN> 86.60180 98.75389 0.00000 37.09495 40.51772 DYNA EXTERN> -165.69064 -477.61970 0.00000 -268.49629 0.00000 DYNA PRESS> 0.00000 -418.73992 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 -404.44814 249.00581 -653.45395 301.57743 DYNA PROP> 22.07513 -402.20006 256.41950 2.24808 83.13703 DYNA INTERN> 86.44344 93.46985 0.00000 37.28026 36.14212 DYNA EXTERN> -164.24111 -472.92261 0.00000 -269.62589 0.00000 DYNA PRESS> 0.00000 -55.42469 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 -404.61224 253.91556 -658.52781 307.52376 DYNA PROP> 21.55500 -402.21358 261.20282 2.39866 -208.35911 DYNA INTERN> 83.74561 96.32958 0.00000 34.89565 31.17074 DYNA EXTERN> -167.02598 -472.69179 0.00000 -264.95162 0.00000 DYNA PRESS> 0.00000 138.90607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.59127 243.39156 -647.98283 294.77787 AVER PROP> 21.25728 -402.23652 250.45699 2.35475 246.22107 AVER INTERN> 82.28054 107.43853 0.00000 33.39559 35.33691 AVER EXTERN> -166.11081 -473.16060 0.00000 -267.16299 0.00000 AVER PRESS> 0.00000 -164.14738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2258.00000 0.36702 8.88061 9.08709 10.75553 FLUC PROP> 0.67588 0.08169 8.66072 0.39067 261.46676 FLUC INTERN> 6.46561 7.66734 0.00000 3.62789 4.24922 FLUC EXTERN> 5.89212 5.63873 0.00000 1.66319 0.00000 FLUC PRESS> 0.00000 174.31117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71082348E-06 1.71082348E-06 E AT STEP 0 : -402.23738 -402.23738 CORR. COEFFICIENT : 6.04554511E-03 6.04554511E-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> 1129000 2258.00000 -404.61224 253.91556 -658.52781 307.52376 DYNA PROP> 21.55500 -402.47005 261.20282 2.14219 -208.35911 DYNA INTERN> 83.74561 96.32958 0.00000 34.89565 31.17074 DYNA EXTERN> -167.02598 -472.69179 0.00000 -264.95162 0.00000 DYNA PRESS> 0.00000 138.90607 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 -404.41450 241.11481 -645.52931 292.02044 DYNA PROP> 21.53352 -402.23006 248.69563 2.18444 -274.43801 DYNA INTERN> 78.95115 112.11757 0.00000 33.84068 32.41287 DYNA EXTERN> -160.59594 -478.61248 0.00000 -263.64315 0.00000 DYNA PRESS> 0.00000 182.95867 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 -404.97798 260.32829 -665.30627 315.29039 DYNA PROP> 20.90712 -402.18431 267.37069 2.79367 365.51708 DYNA INTERN> 79.75422 99.46071 0.00000 32.28193 34.84858 DYNA EXTERN> -179.52528 -465.79490 0.00000 -266.33153 0.00000 DYNA PRESS> 0.00000 -243.67806 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.97798 260.32829 -665.30627 315.29039 DYNA PROP> 20.90712 -404.04878 267.37069 0.92919 365.51708 DYNA INTERN> 79.75422 99.46071 0.00000 32.28193 34.84858 DYNA EXTERN> -179.52528 -465.79490 0.00000 -266.33153 0.00000 DYNA PRESS> 0.00000 -243.67806 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 -404.70193 245.65000 -650.35193 297.51313 DYNA PROP> 21.49675 -402.14025 253.01981 2.56168 213.22361 DYNA INTERN> 74.37563 120.02516 0.00000 32.25068 30.40856 DYNA EXTERN> -170.96543 -473.30662 0.00000 -263.13990 0.00000 DYNA PRESS> 0.00000 -142.14907 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 -404.23351 242.74141 -646.97492 293.99045 DYNA PROP> 21.71833 -402.11826 250.34269 2.11525 423.60974 DYNA INTERN> 80.54803 107.81192 0.00000 31.43513 37.24130 DYNA EXTERN> -163.94295 -478.35783 0.00000 -261.71052 0.00000 DYNA PRESS> 0.00000 -282.40649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.23351 242.74141 -646.97492 293.99045 DYNA PROP> 21.71833 -404.20609 250.34269 0.02743 423.60974 DYNA INTERN> 80.54803 107.81192 0.00000 31.43513 37.24130 DYNA EXTERN> -163.94295 -478.35783 0.00000 -261.71052 0.00000 DYNA PRESS> 0.00000 -282.40649 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 -404.28946 231.70576 -635.99522 280.62489 DYNA PROP> 21.62013 -402.10250 239.27371 2.18696 528.80926 DYNA INTERN> 92.21777 116.03335 0.00000 30.88462 28.35706 DYNA EXTERN> -172.95215 -469.14704 0.00000 -261.38883 0.00000 DYNA PRESS> 0.00000 -352.53951 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 -404.92102 234.15756 -639.07858 283.59433 DYNA PROP> 20.81504 -401.93324 241.13973 2.98779 975.22602 DYNA INTERN> 92.41145 110.26206 0.00000 31.37236 34.82181 DYNA EXTERN> -179.05847 -468.70991 0.00000 -260.17788 0.00000 DYNA PRESS> 0.00000 -650.15068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.92102 234.15756 -639.07858 283.59433 DYNA PROP> 20.81504 -401.83559 241.13973 3.08544 975.22602 DYNA INTERN> 92.41145 110.26206 0.00000 31.37236 34.82181 DYNA EXTERN> -179.05847 -468.70991 0.00000 -260.17788 0.00000 DYNA PRESS> 0.00000 -650.15068 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 -403.62521 239.13031 -642.75552 289.61695 DYNA PROP> 23.04713 -402.20355 247.36979 1.42167 101.15664 DYNA INTERN> 96.44244 99.28513 0.00000 35.98140 28.52707 DYNA EXTERN> -157.95734 -479.68646 0.00000 -265.34776 0.00000 DYNA PRESS> 0.00000 -67.43776 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 -405.07558 250.80146 -655.87704 303.75220 DYNA PROP> 22.10409 -402.31199 257.88594 2.76359 315.16221 DYNA INTERN> 88.76431 107.95788 0.00000 30.18406 28.91608 DYNA EXTERN> -172.91222 -467.42166 0.00000 -271.36548 0.00000 DYNA PRESS> 0.00000 -210.10814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.07558 250.80146 -655.87704 303.75220 DYNA PROP> 22.10409 -403.43659 257.88594 1.63899 315.16221 DYNA INTERN> 88.76431 107.95788 0.00000 30.18406 28.91608 DYNA EXTERN> -172.91222 -467.42166 0.00000 -271.36548 0.00000 DYNA PRESS> 0.00000 -210.10814 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 -404.63035 241.48999 -646.12034 292.47483 DYNA PROP> 21.63941 -402.32197 248.71815 2.30838 36.23815 DYNA INTERN> 86.50698 104.40423 0.00000 33.67765 35.56130 DYNA EXTERN> -167.72769 -469.16824 0.00000 -269.37457 0.00000 DYNA PRESS> 0.00000 -24.15877 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 -404.68733 254.62541 -659.31274 308.38348 DYNA PROP> 21.53675 -402.24352 261.85986 2.44381 305.55277 DYNA INTERN> 93.96193 98.52606 0.00000 31.69998 35.43546 DYNA EXTERN> -172.76699 -475.38256 0.00000 -270.78663 0.00000 DYNA PRESS> 0.00000 -203.70185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.60891 243.04262 -647.65153 294.35525 AVER PROP> 21.68644 -402.16611 250.37047 2.44280 271.29170 AVER INTERN> 84.00697 106.37225 0.00000 33.03675 34.54395 AVER EXTERN> -170.28551 -470.09884 0.00000 -265.22710 0.00000 AVER PRESS> 0.00000 -180.86113 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2260.00000 0.38477 8.40659 8.66287 10.18144 FLUC PROP> 0.61437 0.11113 8.17309 0.40456 258.93529 FLUC INTERN> 6.56234 6.40600 0.00000 3.25798 3.66309 FLUC EXTERN> 6.89227 6.06609 0.00000 3.80979 0.00000 FLUC PRESS> 0.00000 172.62353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12519211E-04 -1.12519211E-04 E AT STEP 0 : -402.10980 -402.10980 CORR. COEFFICIENT : -0.29228511 -0.29228511 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.68733 254.62541 -659.31274 308.38348 DYNA PROP> 21.53675 -402.14738 261.85986 2.53995 305.55277 DYNA INTERN> 93.96193 98.52606 0.00000 31.69998 35.43546 DYNA EXTERN> -172.76699 -475.38256 0.00000 -270.78663 0.00000 DYNA PRESS> 0.00000 -203.70185 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 -403.83559 237.56373 -641.39933 287.71964 DYNA PROP> 22.81671 -402.26418 245.86366 1.57141 128.29162 DYNA INTERN> 95.16536 104.52250 0.00000 28.05981 34.56484 DYNA EXTERN> -153.50449 -483.45910 0.00000 -266.74824 0.00000 DYNA PRESS> 0.00000 -85.52775 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 -405.06126 243.54459 -648.60585 294.96321 DYNA PROP> 21.29360 -402.02378 250.40655 3.03748 423.73251 DYNA INTERN> 91.52392 101.75346 0.00000 33.90480 36.29854 DYNA EXTERN> -170.12562 -479.74107 0.00000 -262.21988 0.00000 DYNA PRESS> 0.00000 -282.48834 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.06126 243.54459 -648.60585 294.96321 DYNA PROP> 21.29360 -404.35579 250.40655 0.70547 423.73251 DYNA INTERN> 91.52392 101.75346 0.00000 33.90480 36.29854 DYNA EXTERN> -170.12562 -479.74107 0.00000 -262.21988 0.00000 DYNA PRESS> 0.00000 -282.48834 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 -404.50967 239.82020 -644.32987 290.45250 DYNA PROP> 21.69982 -402.02231 247.13369 2.48736 272.93523 DYNA INTERN> 82.61079 122.58402 0.00000 26.72537 30.53962 DYNA EXTERN> -175.24737 -462.72366 0.00000 -268.81864 0.00000 DYNA PRESS> 0.00000 -181.95682 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 -404.72353 247.07535 -651.79887 299.23940 DYNA PROP> 21.70552 -402.14560 254.25691 2.57793 209.18478 DYNA INTERN> 83.27696 98.32876 0.00000 42.70662 39.66421 DYNA EXTERN> -169.40310 -478.12264 0.00000 -268.24968 0.00000 DYNA PRESS> 0.00000 -139.45652 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72353 247.07535 -651.79887 299.23940 DYNA PROP> 21.70552 -402.17631 254.25691 2.54722 209.18478 DYNA INTERN> 83.27696 98.32876 0.00000 42.70662 39.66421 DYNA EXTERN> -169.40310 -478.12264 0.00000 -268.24968 0.00000 DYNA PRESS> 0.00000 -139.45652 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 -405.00980 252.24994 -657.25974 305.50648 DYNA PROP> 21.85584 -402.36431 259.26456 2.64549 268.19389 DYNA INTERN> 81.21397 102.63389 0.00000 29.47740 33.78097 DYNA EXTERN> -161.62506 -471.99191 0.00000 -270.74901 0.00000 DYNA PRESS> 0.00000 -178.79592 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 -405.04156 245.68581 -650.72737 297.55650 DYNA PROP> 21.27134 -402.39647 252.58774 2.64509 -2.24642 DYNA INTERN> 78.68518 116.10859 0.00000 34.63185 36.37143 DYNA EXTERN> -162.44112 -486.48144 0.00000 -267.60187 0.00000 DYNA PRESS> 0.00000 1.49761 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.04156 245.68581 -650.72737 297.55650 DYNA PROP> 21.27134 -404.37434 252.58774 0.66721 -2.24642 DYNA INTERN> 78.68518 116.10859 0.00000 34.63185 36.37143 DYNA EXTERN> -162.44112 -486.48144 0.00000 -267.60187 0.00000 DYNA PRESS> 0.00000 1.49761 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 -404.66491 246.14699 -650.81190 298.11504 DYNA PROP> 21.54721 -402.14406 253.13438 2.52085 163.15527 DYNA INTERN> 85.44278 111.50705 0.00000 40.52429 35.00319 DYNA EXTERN> -180.86513 -476.12686 0.00000 -266.29722 0.00000 DYNA PRESS> 0.00000 -108.77018 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 -405.19326 259.27652 -664.46978 314.01656 DYNA PROP> 20.98511 -402.06209 265.93496 3.13117 789.39685 DYNA INTERN> 81.91454 93.56484 0.00000 38.65903 36.22775 DYNA EXTERN> -169.22356 -481.53593 0.00000 -264.07645 0.00000 DYNA PRESS> 0.00000 -526.26457 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.19326 259.27652 -664.46978 314.01656 DYNA PROP> 20.98511 -402.64700 265.93496 2.54626 789.39685 DYNA INTERN> 81.91454 93.56484 0.00000 38.65903 36.22775 DYNA EXTERN> -169.22356 -481.53593 0.00000 -264.07645 0.00000 DYNA PRESS> 0.00000 -526.26457 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 -404.65385 254.11398 -658.76783 307.76407 DYNA PROP> 21.11561 -402.05496 261.10139 2.59889 8.36805 DYNA INTERN> 83.92783 98.97950 0.00000 29.73330 28.63678 DYNA EXTERN> -164.00794 -475.29491 0.00000 -260.74238 0.00000 DYNA PRESS> 0.00000 -5.57870 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 -404.47564 243.84866 -648.32430 295.33148 DYNA PROP> 21.94682 -402.19622 251.25888 2.27942 160.91280 DYNA INTERN> 85.80952 112.09707 0.00000 35.57441 39.62320 DYNA EXTERN> -180.61975 -476.74391 0.00000 -264.06485 0.00000 DYNA PRESS> 0.00000 -107.27520 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.62403 244.31601 -648.94004 295.89749 AVER PROP> 21.68835 -402.19898 251.59162 2.42505 237.16614 AVER INTERN> 83.76405 108.14914 0.00000 34.05752 33.75228 AVER EXTERN> -166.72865 -475.81951 0.00000 -266.11486 0.00000 AVER PRESS> 0.00000 -158.11076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2262.00000 0.39129 8.44198 8.69556 10.22430 FLUC PROP> 0.63969 0.12211 8.19875 0.41414 258.29557 FLUC INTERN> 6.31250 7.06520 0.00000 4.42102 3.81397 FLUC EXTERN> 7.22191 6.53008 0.00000 2.55053 0.00000 FLUC PRESS> 0.00000 172.19705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.75918317E-05 -8.75918317E-05 E AT STEP 0 : -402.15514 -402.15514 CORR. COEFFICIENT : -0.20706511 -0.20706511 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.47564 243.84866 -648.32430 295.33148 DYNA PROP> 21.94682 -401.95723 251.25888 2.51841 160.91280 DYNA INTERN> 85.80952 112.09707 0.00000 35.57441 39.62320 DYNA EXTERN> -180.61975 -476.74391 0.00000 -264.06485 0.00000 DYNA PRESS> 0.00000 -107.27520 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 -404.53807 247.38435 -651.92242 299.61364 DYNA PROP> 21.54100 -402.10729 254.48258 2.43079 195.53304 DYNA INTERN> 87.64091 105.08446 0.00000 29.34286 36.45329 DYNA EXTERN> -165.55287 -479.63820 0.00000 -265.25286 0.00000 DYNA PRESS> 0.00000 -130.35536 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 -404.53646 244.04403 -648.58049 295.56810 DYNA PROP> 21.67282 -402.08854 251.04188 2.44791 86.43616 DYNA INTERN> 83.44156 104.67549 0.00000 41.82464 32.55944 DYNA EXTERN> -170.66863 -472.51962 0.00000 -267.89337 0.00000 DYNA PRESS> 0.00000 -57.62410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.53646 244.04403 -648.58049 295.56810 DYNA PROP> 21.67282 -400.87388 251.04188 3.66258 86.43616 DYNA INTERN> 83.44156 104.67549 0.00000 41.82464 32.55944 DYNA EXTERN> -170.66863 -472.51962 0.00000 -267.89337 0.00000 DYNA PRESS> 0.00000 -57.62410 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 -404.63070 234.66563 -639.29633 284.20966 DYNA PROP> 21.92474 -402.07064 241.75162 2.56007 168.64724 DYNA INTERN> 85.99421 108.71914 0.00000 37.15598 34.86982 DYNA EXTERN> -166.27062 -475.73522 0.00000 -264.02963 0.00000 DYNA PRESS> 0.00000 -112.43149 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 -404.81525 246.51849 -651.33373 298.56497 DYNA PROP> 21.37900 -402.13380 253.46588 2.68145 239.02637 DYNA INTERN> 80.42185 111.09819 0.00000 28.96255 29.87430 DYNA EXTERN> -168.55078 -464.92899 0.00000 -268.21087 0.00000 DYNA PRESS> 0.00000 -159.35091 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> 1131400 2262.80000 -404.81525 246.51849 -651.33373 298.56497 DYNA PROP> 21.37900 -400.53165 253.46588 4.28360 239.02637 DYNA INTERN> 80.42185 111.09819 0.00000 28.96255 29.87430 DYNA EXTERN> -168.55078 -464.92899 0.00000 -268.21087 0.00000 DYNA PRESS> 0.00000 -159.35091 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 -404.65505 233.22491 -637.87995 282.46477 DYNA PROP> 21.95029 -402.32912 240.48398 2.32593 382.95517 DYNA INTERN> 84.39269 112.33067 0.00000 36.40652 31.51097 DYNA EXTERN> -169.42258 -464.53693 0.00000 -268.56129 0.00000 DYNA PRESS> 0.00000 -255.30345 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 -403.95751 226.62100 -630.57852 274.46661 DYNA PROP> 22.33935 -402.43487 234.30182 1.52264 336.34292 DYNA INTERN> 86.65045 122.55958 0.00000 29.88119 34.19165 DYNA EXTERN> -173.04905 -460.74253 0.00000 -270.06980 0.00000 DYNA PRESS> 0.00000 -224.22861 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03924 OLD TEMPERATURE - 274.4666 NEW TEMPERATURE - 296.4303 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.9686910 VELOCITY : -3.29554371E-14 3.33684446E-14 4.26904948E-03 ANGULAR MOMENTUM : 135.87775 463.19112 -1.40581198E-10 KINETIC ENERGY : 3.20497899E-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> 1131600 2263.20000 -386.06833 244.51019 -630.57852 296.13266 DYNA PROP> 22.33935 -383.50752 252.19544 2.56081 338.66669 DYNA INTERN> 86.65045 122.55958 0.00000 29.88119 34.19165 DYNA EXTERN> -173.04905 -460.74253 0.00000 -270.06980 0.00000 DYNA PRESS> 0.00000 -225.77779 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 -386.57102 246.43581 -633.00683 298.46483 DYNA PROP> 21.53717 -384.27065 253.68332 2.30038 645.59519 DYNA INTERN> 84.77432 117.77841 0.00000 40.22002 34.09926 DYNA EXTERN> -167.30462 -470.15772 0.00000 -272.41649 0.00000 DYNA PRESS> 0.00000 -430.39679 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 -386.27745 245.48766 -631.76512 297.31651 DYNA PROP> 22.20701 -384.22305 253.10790 2.05441 502.87268 DYNA INTERN> 89.17852 114.23281 0.00000 35.42489 36.90597 DYNA EXTERN> -168.93803 -467.86804 0.00000 -270.70124 0.00000 DYNA PRESS> 0.00000 -335.24845 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98662 OLD TEMPERATURE - 297.3165 NEW TEMPERATURE - 289.4142 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -7.9855481 VELOCITY : 5.03071192E-15 7.85121490E-15 -4.25668656E-03 ANGULAR MOMENTUM : 26.457052 68.789291 1.27210396E-11 KINETIC ENERGY : 3.18644299E-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> 1131800 2263.60000 -392.83910 238.92601 -631.76512 289.36953 DYNA PROP> 22.20701 -390.29976 246.54501 2.53934 502.12911 DYNA INTERN> 89.17852 114.23281 0.00000 35.42489 36.90597 DYNA EXTERN> -168.93803 -467.86804 0.00000 -270.70124 0.00000 DYNA PRESS> 0.00000 -334.75274 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 -392.93595 250.01076 -642.94671 302.79456 DYNA PROP> 22.14909 -390.69956 257.42268 2.23639 373.39033 DYNA INTERN> 86.15138 108.56618 0.00000 40.18263 34.10699 DYNA EXTERN> -160.97938 -485.39638 0.00000 -265.57813 0.00000 DYNA PRESS> 0.00000 -248.92689 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 -393.21337 235.18335 -628.39672 284.83669 DYNA PROP> 21.44421 -390.66862 242.34108 2.54475 471.99931 DYNA INTERN> 89.15628 111.83139 0.00000 38.30538 38.77343 DYNA EXTERN> -161.01918 -478.46600 0.00000 -266.97803 0.00000 DYNA PRESS> 0.00000 -314.66621 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.68038 244.90882 -643.58920 296.61546 AVER PROP> 21.56581 -396.28406 252.09874 2.39632 249.54822 AVER INTERN> 82.49450 110.13170 0.00000 34.37447 34.69187 AVER EXTERN> -165.95017 -472.25112 0.00000 -267.08045 0.00000 AVER PRESS> 0.00000 -166.36548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2264.00000 7.50713 8.97056 8.96829 10.86448 FLUC PROP> 0.63643 7.50281 8.78251 0.39903 233.39171 FLUC INTERN> 6.09396 7.04054 0.00000 4.60501 3.74348 FLUC EXTERN> 6.13665 7.66196 0.00000 2.92366 0.00000 FLUC PRESS> 0.00000 155.59447 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.95775677E-02 1.95775677E-02 E AT STEP 0 : -406.08263 -406.08263 CORR. COEFFICIENT : 0.75325880 0.75325880 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -393.21337 235.18335 -628.39672 284.83669 DYNA PROP> 21.44421 -392.04938 242.34108 1.16399 471.99931 DYNA INTERN> 89.15628 111.83139 0.00000 38.30538 38.77343 DYNA EXTERN> -161.01918 -478.46600 0.00000 -266.97803 0.00000 DYNA PRESS> 0.00000 -314.66621 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 -393.00856 257.35048 -650.35903 311.68388 DYNA PROP> 22.28232 -390.56260 264.68767 2.44596 185.75364 DYNA INTERN> 88.45163 92.49037 0.00000 37.38069 40.97744 DYNA EXTERN> -161.39634 -485.11807 0.00000 -263.14476 0.00000 DYNA PRESS> 0.00000 -123.83576 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 -392.77633 255.67375 -648.45008 309.65315 DYNA PROP> 22.05659 -390.58844 263.28705 2.18789 -208.85496 DYNA INTERN> 85.85612 104.27394 0.00000 42.13870 26.18751 DYNA EXTERN> -159.86979 -484.91805 0.00000 -262.11851 0.00000 DYNA PRESS> 0.00000 139.23664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -392.77633 255.67375 -648.45008 309.65315 DYNA PROP> 22.05659 -390.26186 263.28705 2.51447 -208.85496 DYNA INTERN> 85.85612 104.27394 0.00000 42.13870 26.18751 DYNA EXTERN> -159.86979 -484.91805 0.00000 -262.11851 0.00000 DYNA PRESS> 0.00000 139.23664 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 -393.26167 242.81080 -636.07247 294.07449 DYNA PROP> 21.71441 -390.61213 250.27235 2.64954 554.92582 DYNA INTERN> 87.92049 110.31984 0.00000 43.35701 37.45888 DYNA EXTERN> -163.03207 -483.79284 0.00000 -268.30378 0.00000 DYNA PRESS> 0.00000 -369.95055 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 -393.08423 248.55818 -641.64241 301.03530 DYNA PROP> 22.54941 -390.61056 256.17203 2.47367 215.66126 DYNA INTERN> 89.27558 106.85836 0.00000 33.46972 29.33127 DYNA EXTERN> -159.74599 -475.61588 0.00000 -265.21547 0.00000 DYNA PRESS> 0.00000 -143.77418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99086 OLD TEMPERATURE - 301.0353 NEW TEMPERATURE - 295.5578 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.1311731 VELOCITY : 5.15028334E-15 9.29323742E-15 -8.61637557E-03 ANGULAR MOMENTUM : -181.43789 260.97996 -8.88264054E-11 KINETIC ENERGY : 0.13056057 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.86495 243.77746 -641.64241 295.24524 DYNA PROP> 22.54941 -395.32681 251.39017 2.53813 215.05476 DYNA INTERN> 89.27558 106.85836 0.00000 33.46972 29.33127 DYNA EXTERN> -159.74599 -475.61588 0.00000 -265.21547 0.00000 DYNA PRESS> 0.00000 -143.36984 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 -397.74714 243.51407 -641.26121 294.92625 DYNA PROP> 22.27149 -395.48198 251.21678 2.26516 30.60700 DYNA INTERN> 91.56342 112.74615 0.00000 29.24585 40.04990 DYNA EXTERN> -162.48100 -485.66173 0.00000 -266.72381 0.00000 DYNA PRESS> 0.00000 -20.40467 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 -397.93421 251.80824 -649.74245 304.97153 DYNA PROP> 21.95865 -395.38579 259.17095 2.54842 399.86578 DYNA INTERN> 82.46721 100.73406 0.00000 33.59783 39.25647 DYNA EXTERN> -160.50798 -479.21264 0.00000 -266.07741 0.00000 DYNA PRESS> 0.00000 -266.57719 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.93421 251.80824 -649.74245 304.97153 DYNA PROP> 21.95865 -394.57749 259.17095 3.35672 399.86578 DYNA INTERN> 82.46721 100.73406 0.00000 33.59783 39.25647 DYNA EXTERN> -160.50798 -479.21264 0.00000 -266.07741 0.00000 DYNA PRESS> 0.00000 -266.57719 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 -398.47099 258.60811 -657.07910 313.20702 DYNA PROP> 20.88739 -395.32681 265.31564 3.14417 515.18263 DYNA INTERN> 86.30634 102.77316 0.00000 34.65435 27.03924 DYNA EXTERN> -178.81320 -462.88479 0.00000 -266.15420 0.00000 DYNA PRESS> 0.00000 -343.45509 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 -397.58153 241.33597 -638.91750 292.28829 DYNA PROP> 22.30142 -395.44295 248.89896 2.13858 -598.50463 DYNA INTERN> 80.71405 106.71049 0.00000 33.54248 41.90543 DYNA EXTERN> -165.97951 -472.98471 0.00000 -262.82575 0.00000 DYNA PRESS> 0.00000 399.00309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.58153 241.33597 -638.91750 292.28829 DYNA PROP> 22.30142 -394.52434 248.89896 3.05719 -598.50463 DYNA INTERN> 80.71405 106.71049 0.00000 33.54248 41.90543 DYNA EXTERN> -165.97951 -472.98471 0.00000 -262.82575 0.00000 DYNA PRESS> 0.00000 399.00309 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 -398.25849 244.85571 -643.11420 296.55114 DYNA PROP> 22.29725 -395.81797 252.43300 2.44051 411.55917 DYNA INTERN> 92.62136 109.36624 0.00000 38.88612 32.21051 DYNA EXTERN> -176.34512 -471.60512 0.00000 -268.24819 0.00000 DYNA PRESS> 0.00000 -274.37278 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 -398.42333 253.51171 -651.93504 307.03465 DYNA PROP> 21.84004 -395.89812 260.71605 2.52521 -112.66021 DYNA INTERN> 79.50727 99.30591 0.00000 35.74189 39.89062 DYNA EXTERN> -153.58446 -485.39261 0.00000 -267.40367 0.00000 DYNA PRESS> 0.00000 75.10681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.02503 248.42371 -644.44874 300.87244 AVER PROP> 21.96119 -393.55132 255.84404 2.47371 246.08657 AVER INTERN> 85.91914 108.92745 0.00000 36.07422 35.38160 AVER EXTERN> -166.29526 -478.37847 0.00000 -266.07743 0.00000 AVER PRESS> 0.00000 -164.05771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2266.00000 2.45740 8.05607 8.42005 9.75692 FLUC PROP> 0.66359 2.42394 7.80768 0.42174 257.89835 FLUC INTERN> 6.52195 6.82400 0.00000 4.22147 4.19436 FLUC EXTERN> 6.34630 6.87068 0.00000 2.28901 0.00000 FLUC PRESS> 0.00000 171.93223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.24661258E-03 -7.24661258E-03 E AT STEP 0 : -389.92439 -389.92439 CORR. COEFFICIENT : -0.86302436 -0.86302436 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.42333 253.51171 -651.93504 307.03465 DYNA PROP> 21.84004 -396.83294 260.71605 1.59039 -112.66021 DYNA INTERN> 79.50727 99.30591 0.00000 35.74189 39.89062 DYNA EXTERN> -153.58446 -485.39261 0.00000 -267.40367 0.00000 DYNA PRESS> 0.00000 75.10681 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 -398.16862 251.81530 -649.98392 304.98008 DYNA PROP> 22.59259 -395.87368 259.29018 2.29495 155.55690 DYNA INTERN> 100.16691 103.65530 0.00000 27.31176 34.38933 DYNA EXTERN> -167.47159 -476.35432 0.00000 -271.68132 0.00000 DYNA PRESS> 0.00000 -103.70460 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 -398.31264 256.25830 -654.57094 310.36112 DYNA PROP> 22.10980 -395.75406 263.51500 2.55858 401.23891 DYNA INTERN> 89.81124 101.63161 0.00000 36.27648 28.07224 DYNA EXTERN> -163.18068 -476.49122 0.00000 -270.69062 0.00000 DYNA PRESS> 0.00000 -267.49261 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.31264 256.25830 -654.57094 310.36112 DYNA PROP> 22.10980 -398.50015 263.51500 -0.18751 401.23891 DYNA INTERN> 89.81124 101.63161 0.00000 36.27648 28.07224 DYNA EXTERN> -163.18068 -476.49122 0.00000 -270.69062 0.00000 DYNA PRESS> 0.00000 -267.49261 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 -398.11533 246.61471 -644.73003 298.68150 DYNA PROP> 21.99478 -395.45653 253.79523 2.65880 487.87053 DYNA INTERN> 91.34991 103.27862 0.00000 29.67030 33.97734 DYNA EXTERN> -155.64000 -479.11333 0.00000 -268.25288 0.00000 DYNA PRESS> 0.00000 -325.24702 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 -398.57261 252.87572 -651.44833 306.26438 DYNA PROP> 20.85637 -395.43094 259.41193 3.14167 338.56309 DYNA INTERN> 75.31148 113.33091 0.00000 30.03469 35.13540 DYNA EXTERN> -168.60122 -467.01911 0.00000 -269.64048 0.00000 DYNA PRESS> 0.00000 -225.70873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.57261 252.87572 -651.44833 306.26438 DYNA PROP> 20.85637 -396.74796 259.41193 1.82465 338.56309 DYNA INTERN> 75.31148 113.33091 0.00000 30.03469 35.13540 DYNA EXTERN> -168.60122 -467.01911 0.00000 -269.64048 0.00000 DYNA PRESS> 0.00000 -225.70873 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 -397.63688 240.08766 -637.72455 290.77643 DYNA PROP> 22.62580 -395.47134 247.90825 2.16554 177.33553 DYNA INTERN> 87.72949 100.65381 0.00000 37.82391 34.85364 DYNA EXTERN> -161.94343 -467.56751 0.00000 -269.27446 0.00000 DYNA PRESS> 0.00000 -118.22368 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 -398.44828 246.28033 -644.72861 298.27653 DYNA PROP> 21.41641 -395.59765 253.58315 2.85063 46.20486 DYNA INTERN> 86.33707 104.19993 0.00000 28.34368 35.73742 DYNA EXTERN> -153.72910 -475.09608 0.00000 -270.52154 0.00000 DYNA PRESS> 0.00000 -30.80324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.44828 246.28033 -644.72861 298.27653 DYNA PROP> 21.41641 -396.52419 253.58315 1.92410 46.20486 DYNA INTERN> 86.33707 104.19993 0.00000 28.34368 35.73742 DYNA EXTERN> -153.72910 -475.09608 0.00000 -270.52154 0.00000 DYNA PRESS> 0.00000 -30.80324 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 -397.89507 234.36033 -632.25540 283.83991 DYNA PROP> 22.37567 -395.75541 242.42970 2.13965 372.16999 DYNA INTERN> 88.20893 121.37556 0.00000 29.06133 37.16907 DYNA EXTERN> -177.66410 -461.32517 0.00000 -269.08101 0.00000 DYNA PRESS> 0.00000 -248.11333 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 -398.29909 247.91126 -646.21035 300.25179 DYNA PROP> 22.10597 -395.70290 255.23298 2.59620 218.94699 DYNA INTERN> 88.33488 106.68183 0.00000 31.32465 25.43286 DYNA EXTERN> -164.85994 -467.10739 0.00000 -266.01725 0.00000 DYNA PRESS> 0.00000 -145.96466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.29909 247.91126 -646.21035 300.25179 DYNA PROP> 22.10597 -394.50756 255.23298 3.79153 218.94699 DYNA INTERN> 88.33488 106.68183 0.00000 31.32465 25.43286 DYNA EXTERN> -164.85994 -467.10739 0.00000 -266.01725 0.00000 DYNA PRESS> 0.00000 -145.96466 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 -397.89116 238.39373 -636.28489 288.72486 DYNA PROP> 22.25573 -395.61658 245.80331 2.27459 293.39962 DYNA INTERN> 84.75500 108.60143 0.00000 31.22409 45.40135 DYNA EXTERN> -165.89082 -475.13424 0.00000 -265.24170 0.00000 DYNA PRESS> 0.00000 -195.59975 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 -398.07032 240.79815 -638.86847 291.63692 DYNA PROP> 21.51673 -395.48466 247.86900 2.58567 337.76154 DYNA INTERN> 86.50915 105.29632 0.00000 38.25420 38.62248 DYNA EXTERN> -167.11071 -475.89747 0.00000 -264.54243 0.00000 DYNA PRESS> 0.00000 -225.17436 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -398.12219 246.08408 -644.20627 298.03885 AVER PROP> 21.97474 -395.64494 253.51473 2.47725 258.54389 AVER INTERN> 85.67630 108.16302 0.00000 33.94410 33.86616 AVER EXTERN> -165.49799 -471.51292 0.00000 -268.84493 0.00000 AVER PRESS> 0.00000 -172.36259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2268.00000 0.45210 8.51610 8.80681 10.31407 FLUC PROP> 0.74922 0.16025 8.22075 0.46275 265.09544 FLUC INTERN> 6.90516 6.62975 0.00000 4.40893 3.85496 FLUC EXTERN> 5.99867 5.45275 0.00000 2.92957 0.00000 FLUC PRESS> 0.00000 176.73029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82736247E-04 1.82736247E-04 E AT STEP 0 : -395.73640 -395.73640 CORR. COEFFICIENT : 0.32917433 0.32917433 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.07032 240.79815 -638.86847 291.63692 DYNA PROP> 21.51673 -395.21700 247.86900 2.85332 337.76154 DYNA INTERN> 86.50915 105.29632 0.00000 38.25420 38.62248 DYNA EXTERN> -167.11071 -475.89747 0.00000 -264.54243 0.00000 DYNA PRESS> 0.00000 -225.17436 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 -397.88998 254.60545 -652.49543 308.35931 DYNA PROP> 21.83699 -395.63648 262.03933 2.25350 129.27801 DYNA INTERN> 78.29993 109.80199 0.00000 31.24914 38.68479 DYNA EXTERN> -161.65590 -483.85893 0.00000 -265.01645 0.00000 DYNA PRESS> 0.00000 -86.18534 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 -398.22972 253.90655 -652.13626 307.51284 DYNA PROP> 21.56746 -395.61601 260.98135 2.61371 375.50618 DYNA INTERN> 85.65174 100.93505 0.00000 37.53999 32.48846 DYNA EXTERN> -167.00443 -476.72678 0.00000 -265.02029 0.00000 DYNA PRESS> 0.00000 -250.33745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.22972 253.90655 -652.13626 307.51284 DYNA PROP> 21.56746 -396.23222 260.98135 1.99750 375.50618 DYNA INTERN> 85.65174 100.93505 0.00000 37.53999 32.48846 DYNA EXTERN> -167.00443 -476.72678 0.00000 -265.02029 0.00000 DYNA PRESS> 0.00000 -250.33745 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 -398.17496 253.24247 -651.41743 306.70856 DYNA PROP> 22.09553 -395.74856 260.61472 2.42640 111.99456 DYNA INTERN> 85.37510 111.65427 0.00000 39.21072 30.21023 DYNA EXTERN> -169.48635 -479.70126 0.00000 -268.68014 0.00000 DYNA PRESS> 0.00000 -74.66304 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 -398.11493 247.41186 -645.52679 299.64696 DYNA PROP> 21.01255 -395.43581 254.55295 2.67912 197.51514 DYNA INTERN> 71.19512 113.69959 0.00000 39.63703 32.34729 DYNA EXTERN> -165.21661 -470.08094 0.00000 -267.10827 0.00000 DYNA PRESS> 0.00000 -131.67676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.11493 247.41186 -645.52679 299.64696 DYNA PROP> 21.01255 -396.85269 254.55295 1.26224 197.51514 DYNA INTERN> 71.19512 113.69959 0.00000 39.63703 32.34729 DYNA EXTERN> -165.21661 -470.08094 0.00000 -267.10827 0.00000 DYNA PRESS> 0.00000 -131.67676 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 -397.69013 243.35914 -641.04927 294.73860 DYNA PROP> 21.73378 -395.35542 250.57297 2.33471 -323.82764 DYNA INTERN> 86.07314 97.93255 0.00000 45.72210 37.80957 DYNA EXTERN> -170.19786 -472.54089 0.00000 -265.84787 0.00000 DYNA PRESS> 0.00000 215.88510 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 -398.04650 265.42249 -663.46899 321.46010 DYNA PROP> 21.68162 -395.35019 272.26234 2.69631 427.91957 DYNA INTERN> 82.93087 95.03479 0.00000 24.54917 32.50442 DYNA EXTERN> -155.31163 -477.46187 0.00000 -265.71474 0.00000 DYNA PRESS> 0.00000 -285.27971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.04650 265.42249 -663.46899 321.46010 DYNA PROP> 21.68162 -395.28853 272.26234 2.75797 427.91957 DYNA INTERN> 82.93087 95.03479 0.00000 24.54917 32.50442 DYNA EXTERN> -155.31163 -477.46187 0.00000 -265.71474 0.00000 DYNA PRESS> 0.00000 -285.27971 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 -397.70177 244.36017 -642.06194 295.95098 DYNA PROP> 22.14161 -395.42401 251.55235 2.27776 339.56463 DYNA INTERN> 87.80870 105.01491 0.00000 31.56377 33.60039 DYNA EXTERN> -163.56458 -465.82292 0.00000 -270.66221 0.00000 DYNA PRESS> 0.00000 -226.37642 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 -398.37846 253.54709 -651.92556 307.07750 DYNA PROP> 20.89799 -395.49156 260.29136 2.88690 -280.93061 DYNA INTERN> 74.34776 108.25032 0.00000 35.00859 26.73618 DYNA EXTERN> -166.86711 -460.64166 0.00000 -268.75964 0.00000 DYNA PRESS> 0.00000 187.28708 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.37846 253.54709 -651.92556 307.07750 DYNA PROP> 20.89799 -396.31467 260.29136 2.06380 -280.93061 DYNA INTERN> 74.34776 108.25032 0.00000 35.00859 26.73618 DYNA EXTERN> -166.86711 -460.64166 0.00000 -268.75964 0.00000 DYNA PRESS> 0.00000 187.28708 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 -397.77162 249.47173 -647.24335 302.14172 DYNA PROP> 21.90135 -395.64368 256.98369 2.12795 598.04513 DYNA INTERN> 82.19758 123.14002 0.00000 32.52009 35.60287 DYNA EXTERN> -173.77062 -478.19146 0.00000 -268.74182 0.00000 DYNA PRESS> 0.00000 -398.69675 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 -397.52615 243.30369 -640.82985 294.67145 DYNA PROP> 22.69610 -395.67789 251.06610 1.84827 87.42788 DYNA INTERN> 96.14839 107.62137 0.00000 31.63013 33.96938 DYNA EXTERN> -170.47480 -467.33392 0.00000 -272.39038 0.00000 DYNA PRESS> 0.00000 -58.28525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.94476 246.53913 -644.48389 298.58998 AVER PROP> 21.71900 -395.53069 253.78183 2.41407 252.60040 AVER INTERN> 83.96874 109.40353 0.00000 34.41785 35.56033 AVER EXTERN> -166.12625 -473.95421 0.00000 -267.75389 0.00000 AVER PRESS> 0.00000 -168.40026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2270.00000 0.37125 8.99045 9.20688 10.88856 FLUC PROP> 0.59485 0.12415 8.79052 0.37523 248.75204 FLUC INTERN> 6.42005 6.92175 0.00000 4.31620 3.97185 FLUC EXTERN> 6.31243 6.72450 0.00000 2.18409 0.00000 FLUC PRESS> 0.00000 165.83470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.16874883E-04 1.16874883E-04 E AT STEP 0 : -395.58919 -395.58919 CORR. COEFFICIENT : 0.27175020 0.27175020 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.52615 243.30369 -640.82985 294.67145 DYNA PROP> 22.69610 -393.70423 251.06610 3.82192 87.42788 DYNA INTERN> 96.14839 107.62137 0.00000 31.63013 33.96938 DYNA EXTERN> -170.47480 -467.33392 0.00000 -272.39038 0.00000 DYNA PRESS> 0.00000 -58.28525 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 -398.12810 250.26907 -648.39717 303.10740 DYNA PROP> 21.20587 -395.45913 257.33928 2.66897 261.26404 DYNA INTERN> 84.79573 107.55231 0.00000 29.75327 27.23499 DYNA EXTERN> -157.79632 -470.65206 0.00000 -269.28510 0.00000 DYNA PRESS> 0.00000 -174.17602 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 -397.83022 238.99264 -636.82286 289.45023 DYNA PROP> 22.67662 -395.60013 246.59747 2.23008 455.78272 DYNA INTERN> 93.24053 112.79037 0.00000 29.98631 34.87333 DYNA EXTERN> -167.64034 -470.31444 0.00000 -269.75861 0.00000 DYNA PRESS> 0.00000 -303.85515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.83022 238.99264 -636.82286 289.45023 DYNA PROP> 22.67662 -396.49430 246.59747 1.33592 455.78272 DYNA INTERN> 93.24053 112.79037 0.00000 29.98631 34.87333 DYNA EXTERN> -167.64034 -470.31444 0.00000 -269.75861 0.00000 DYNA PRESS> 0.00000 -303.85515 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 -398.39721 244.84844 -643.24565 296.54234 DYNA PROP> 21.03590 -395.39539 251.62965 3.00182 301.18550 DYNA INTERN> 74.27151 118.76904 0.00000 37.48999 37.31501 DYNA EXTERN> -165.00573 -476.08196 0.00000 -270.00350 0.00000 DYNA PRESS> 0.00000 -200.79034 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 -397.81056 250.31973 -648.13029 303.16876 DYNA PROP> 21.81452 -395.31433 257.70622 2.49623 101.28823 DYNA INTERN> 87.15020 104.09126 0.00000 29.24357 33.53249 DYNA EXTERN> -151.83491 -481.24783 0.00000 -269.06508 0.00000 DYNA PRESS> 0.00000 -67.52548 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.81056 250.31973 -648.13029 303.16876 DYNA PROP> 21.81452 -396.18946 257.70622 1.62110 101.28823 DYNA INTERN> 87.15020 104.09126 0.00000 29.24357 33.53249 DYNA EXTERN> -151.83491 -481.24783 0.00000 -269.06508 0.00000 DYNA PRESS> 0.00000 -67.52548 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 -397.59286 234.40657 -631.99943 283.89591 DYNA PROP> 22.75510 -395.45062 242.21236 2.14225 565.05500 DYNA INTERN> 90.46380 117.38040 0.00000 35.08057 36.26218 DYNA EXTERN> -165.37741 -478.64486 0.00000 -267.16412 0.00000 DYNA PRESS> 0.00000 -376.70333 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 -397.97880 248.29025 -646.26905 300.71080 DYNA PROP> 21.52323 -395.45072 255.77446 2.52808 -402.14410 DYNA INTERN> 78.15367 111.91745 0.00000 36.36519 36.68902 DYNA EXTERN> -166.83563 -476.55779 0.00000 -266.00096 0.00000 DYNA PRESS> 0.00000 268.09606 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.97880 248.29025 -646.26905 300.71080 DYNA PROP> 21.52323 -396.49407 255.77446 1.48473 -402.14410 DYNA INTERN> 78.15367 111.91745 0.00000 36.36519 36.68902 DYNA EXTERN> -166.83563 -476.55779 0.00000 -266.00096 0.00000 DYNA PRESS> 0.00000 268.09606 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 -397.39315 230.54160 -627.93475 279.21495 DYNA PROP> 23.38508 -395.78134 238.83051 1.61181 69.75416 DYNA INTERN> 84.50297 119.35216 0.00000 34.36586 40.73991 DYNA EXTERN> -166.11961 -469.03769 0.00000 -271.73836 0.00000 DYNA PRESS> 0.00000 -46.50278 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 -398.30618 252.25516 -650.56134 305.51281 DYNA PROP> 21.42163 -395.49029 259.48386 2.81589 482.93506 DYNA INTERN> 83.97500 101.75609 0.00000 40.49265 34.52663 DYNA EXTERN> -163.78409 -484.57283 0.00000 -262.95480 0.00000 DYNA PRESS> 0.00000 -321.95671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.30618 252.25516 -650.56134 305.51281 DYNA PROP> 21.42163 -395.46033 259.48386 2.84585 482.93506 DYNA INTERN> 83.97500 101.75609 0.00000 40.49265 34.52663 DYNA EXTERN> -163.78409 -484.57283 0.00000 -262.95480 0.00000 DYNA PRESS> 0.00000 -321.95671 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 -397.65197 239.78534 -637.43731 290.41028 DYNA PROP> 22.80587 -395.52716 247.68298 2.12481 386.42241 DYNA INTERN> 91.38596 108.04306 0.00000 38.33989 34.85321 DYNA EXTERN> -178.22649 -462.57329 0.00000 -269.25964 0.00000 DYNA PRESS> 0.00000 -257.61494 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 -397.55909 245.89441 -643.45350 297.80913 DYNA PROP> 23.02978 -395.58729 253.94277 1.97180 -61.92473 DYNA INTERN> 93.78700 111.89447 0.00000 25.10409 34.98192 DYNA EXTERN> -166.26649 -475.87223 0.00000 -267.08227 0.00000 DYNA PRESS> 0.00000 41.28315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.96355 247.54495 -645.50851 299.80815 AVER PROP> 21.94753 -395.48616 254.97930 2.47739 252.45073 AVER INTERN> 85.45839 108.76327 0.00000 34.38792 35.89318 AVER EXTERN> -167.12968 -474.04910 0.00000 -268.83250 0.00000 AVER PRESS> 0.00000 -168.30049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2272.00000 0.39016 8.47108 8.73392 10.25955 FLUC PROP> 0.62547 0.10251 8.22409 0.40996 271.67644 FLUC INTERN> 6.73362 6.77206 0.00000 4.81084 4.21487 FLUC EXTERN> 6.49210 5.67128 0.00000 2.22984 0.00000 FLUC PRESS> 0.00000 181.11762 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.53390981E-05 1.53390981E-05 E AT STEP 0 : -395.49384 -395.49384 CORR. COEFFICIENT : 4.31962838E-02 4.31962838E-02 VELOCITIES HAVE BEEN SCALED - 0.98922 OLD TEMPERATURE - 297.8091 NEW TEMPERATURE - 291.4255 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.1107895 VELOCITY : -3.94022559E-14 -1.14033511E-14 3.96788585E-03 ANGULAR MOMENTUM : -166.08453 50.841232 4.00110476E-10 KINETIC ENERGY : 2.76873345E-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> 1136000 2272.00000 -402.89958 240.55392 -643.45350 291.34113 DYNA PROP> 23.02978 -400.21837 248.60105 2.68121 -62.54572 DYNA INTERN> 93.78700 111.89447 0.00000 25.10409 34.98192 DYNA EXTERN> -166.26649 -475.87223 0.00000 -267.08227 0.00000 DYNA PRESS> 0.00000 41.69715 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 -403.51528 240.39003 -643.90531 291.14264 DYNA PROP> 22.11471 -401.04533 247.88562 2.46995 292.52405 DYNA INTERN> 91.50842 108.81529 0.00000 40.06466 33.29873 DYNA EXTERN> -169.57218 -475.23076 0.00000 -272.78948 0.00000 DYNA PRESS> 0.00000 -195.01603 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 -403.61463 231.69917 -635.31380 280.61691 DYNA PROP> 22.19359 -401.17387 239.31718 2.44076 168.94723 DYNA INTERN> 90.69482 107.00829 0.00000 41.54554 32.54293 DYNA EXTERN> -160.34289 -472.66603 0.00000 -274.09645 0.00000 DYNA PRESS> 0.00000 -112.63148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.61463 231.69917 -635.31380 280.61691 DYNA PROP> 22.19359 -401.68756 239.31718 1.92707 168.94723 DYNA INTERN> 90.69482 107.00829 0.00000 41.54554 32.54293 DYNA EXTERN> -160.34289 -472.66603 0.00000 -274.09645 0.00000 DYNA PRESS> 0.00000 -112.63148 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 -402.84892 230.10978 -632.95869 278.69195 DYNA PROP> 23.29940 -401.06771 238.25499 1.78121 366.43331 DYNA INTERN> 98.16810 116.88825 0.00000 31.06139 36.54158 DYNA EXTERN> -169.67935 -477.93140 0.00000 -268.00727 0.00000 DYNA PRESS> 0.00000 -244.28888 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 -402.77586 238.53172 -641.30758 288.89199 DYNA PROP> 22.78991 -401.17166 246.55318 1.60420 201.52825 DYNA INTERN> 85.97849 109.55649 0.00000 36.49690 33.74138 DYNA EXTERN> -171.94204 -464.92539 0.00000 -270.21342 0.00000 DYNA PRESS> 0.00000 -134.35217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.77586 238.53172 -641.30758 288.89199 DYNA PROP> 22.78991 -401.00299 246.55318 1.77287 201.52825 DYNA INTERN> 85.97849 109.55649 0.00000 36.49690 33.74138 DYNA EXTERN> -171.94204 -464.92539 0.00000 -270.21342 0.00000 DYNA PRESS> 0.00000 -134.35217 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 -404.21394 250.83763 -655.05157 303.79600 DYNA PROP> 20.41775 -401.16837 257.57982 3.04557 492.14080 DYNA INTERN> 76.78591 106.55600 0.00000 34.99460 30.80305 DYNA EXTERN> -174.64099 -455.87273 0.00000 -273.67742 0.00000 DYNA PRESS> 0.00000 -328.09387 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 -404.26316 247.20112 -651.46428 299.39173 DYNA PROP> 21.12458 -401.31652 253.90844 2.94665 386.98719 DYNA INTERN> 75.12374 112.86102 0.00000 37.71059 34.64240 DYNA EXTERN> -173.80401 -463.64963 0.00000 -274.34840 0.00000 DYNA PRESS> 0.00000 -257.99146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.26316 247.20112 -651.46428 299.39173 DYNA PROP> 21.12458 -403.01873 253.90844 1.24444 386.98719 DYNA INTERN> 75.12374 112.86102 0.00000 37.71059 34.64240 DYNA EXTERN> -173.80401 -463.64963 0.00000 -274.34840 0.00000 DYNA PRESS> 0.00000 -257.99146 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 -403.82010 246.36738 -650.18749 298.38197 DYNA PROP> 21.67514 -401.27140 253.46900 2.54871 371.89828 DYNA INTERN> 88.53784 101.64681 0.00000 34.52874 30.42867 DYNA EXTERN> -163.73021 -468.19689 0.00000 -273.40244 0.00000 DYNA PRESS> 0.00000 -247.93219 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 -403.31709 240.96172 -644.27881 291.83503 DYNA PROP> 21.70467 -401.30035 248.33286 2.01673 108.78070 DYNA INTERN> 95.85949 98.33552 0.00000 34.71676 35.33054 DYNA EXTERN> -161.12752 -476.64521 0.00000 -270.74839 0.00000 DYNA PRESS> 0.00000 -72.52047 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> 1136800 2273.60000 -403.31709 240.96172 -644.27881 291.83503 DYNA PROP> 21.70467 -403.65712 248.33286 -0.34004 108.78070 DYNA INTERN> 95.85949 98.33552 0.00000 34.71676 35.33054 DYNA EXTERN> -161.12752 -476.64521 0.00000 -270.74839 0.00000 DYNA PRESS> 0.00000 -72.52047 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 -402.92991 239.77695 -642.70686 290.40012 DYNA PROP> 21.83166 -401.16999 247.39886 1.75992 257.77248 DYNA INTERN> 78.58927 114.58716 0.00000 31.36198 35.73688 DYNA EXTERN> -156.87641 -470.06051 0.00000 -276.04523 0.00000 DYNA PRESS> 0.00000 -171.84832 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 -403.01634 242.72543 -645.74177 293.97111 DYNA PROP> 21.60078 -400.96675 250.12435 2.04959 334.00438 DYNA INTERN> 83.69662 114.57915 0.00000 37.96306 33.70769 DYNA EXTERN> -171.54077 -475.08680 0.00000 -269.06072 0.00000 DYNA PRESS> 0.00000 -222.66958 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.58058 244.06746 -647.64804 295.59647 AVER PROP> 21.58431 -401.15063 251.35476 2.42995 266.18659 AVER INTERN> 82.34181 108.34637 0.00000 37.39137 34.03266 AVER EXTERN> -166.63883 -471.55811 0.00000 -271.56333 0.00000 AVER PRESS> 0.00000 -177.45772 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2274.00000 0.45788 8.91481 9.17902 10.79696 FLUC PROP> 0.75505 0.12006 8.61987 0.48913 242.54609 FLUC INTERN> 6.48890 7.35570 0.00000 6.10767 3.81245 FLUC EXTERN> 6.17350 6.44198 0.00000 2.40866 0.00000 FLUC PRESS> 0.00000 161.69740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.05854351E-05 -8.05854351E-05 E AT STEP 0 : -401.11029 -401.11029 CORR. COEFFICIENT : -0.19376888 -0.19376888 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.01634 242.72543 -645.74177 293.97111 DYNA PROP> 21.60078 -399.43604 250.12435 3.58029 334.00438 DYNA INTERN> 83.69662 114.57915 0.00000 37.96306 33.70769 DYNA EXTERN> -171.54077 -475.08680 0.00000 -269.06072 0.00000 DYNA PRESS> 0.00000 -222.66958 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 -403.17815 251.35554 -654.53369 304.42326 DYNA PROP> 21.37269 -400.84486 258.45716 2.33329 220.91572 DYNA INTERN> 80.60020 103.04316 0.00000 32.57733 34.61478 DYNA EXTERN> -167.15708 -470.62505 0.00000 -267.58703 0.00000 DYNA PRESS> 0.00000 -147.27715 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 -402.89101 247.19971 -650.09073 299.39002 DYNA PROP> 21.67678 -401.01505 254.65280 1.87596 155.04382 DYNA INTERN> 74.78037 116.58740 0.00000 28.83546 31.52068 DYNA EXTERN> -166.95197 -463.43373 0.00000 -271.42893 0.00000 DYNA PRESS> 0.00000 -103.36254 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.89101 247.19971 -650.09073 299.39002 DYNA PROP> 21.67678 -399.53165 254.65280 3.35937 155.04382 DYNA INTERN> 74.78037 116.58740 0.00000 28.83546 31.52068 DYNA EXTERN> -166.95197 -463.43373 0.00000 -271.42893 0.00000 DYNA PRESS> 0.00000 -103.36254 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 -403.94095 262.61495 -666.55590 318.05982 DYNA PROP> 20.32054 -400.82473 268.97985 3.11622 -140.86378 DYNA INTERN> 71.62616 111.09845 0.00000 33.83908 33.92411 DYNA EXTERN> -171.47628 -471.23664 0.00000 -274.33078 0.00000 DYNA PRESS> 0.00000 93.90919 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 -403.72380 248.12469 -651.84849 300.51029 DYNA PROP> 20.05275 -400.88165 254.62646 2.84215 713.23486 DYNA INTERN> 80.51326 102.29274 0.00000 43.66354 34.18003 DYNA EXTERN> -186.78143 -453.49220 0.00000 -272.22443 0.00000 DYNA PRESS> 0.00000 -475.48991 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.72380 248.12469 -651.84849 300.51029 DYNA PROP> 20.05275 -401.81236 254.62646 1.91144 713.23486 DYNA INTERN> 80.51326 102.29274 0.00000 43.66354 34.18003 DYNA EXTERN> -186.78143 -453.49220 0.00000 -272.22443 0.00000 DYNA PRESS> 0.00000 -475.48991 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 -403.12653 248.97177 -652.09830 301.53620 DYNA PROP> 21.09220 -400.80989 256.06964 2.31664 295.33542 DYNA INTERN> 83.03635 107.02100 0.00000 38.12855 37.06316 DYNA EXTERN> -177.28801 -470.67685 0.00000 -269.38251 0.00000 DYNA PRESS> 0.00000 -196.89028 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 -402.81484 254.35799 -657.17284 308.05960 DYNA PROP> 21.85695 -400.60870 261.59303 2.20615 1.73470 DYNA INTERN> 85.04405 101.31442 0.00000 36.79545 30.73772 DYNA EXTERN> -163.05262 -484.12469 0.00000 -263.88716 0.00000 DYNA PRESS> 0.00000 -1.15647 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.81484 254.35799 -657.17284 308.05960 DYNA PROP> 21.85695 -400.03728 261.59303 2.77756 1.73470 DYNA INTERN> 85.04405 101.31442 0.00000 36.79545 30.73772 DYNA EXTERN> -163.05262 -484.12469 0.00000 -263.88716 0.00000 DYNA PRESS> 0.00000 -1.15647 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 -403.40708 248.26291 -651.67000 300.67769 DYNA PROP> 20.51343 -400.82183 255.08028 2.58525 497.94663 DYNA INTERN> 72.41362 112.80297 0.00000 35.17951 43.13584 DYNA EXTERN> -183.35666 -460.33047 0.00000 -271.51479 0.00000 DYNA PRESS> 0.00000 -331.96442 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 -403.28809 248.03803 -651.32613 300.40533 DYNA PROP> 21.19071 -400.88498 255.19943 2.40311 445.51276 DYNA INTERN> 83.41155 104.09354 0.00000 37.61236 38.50571 DYNA EXTERN> -178.57455 -467.40404 0.00000 -268.97070 0.00000 DYNA PRESS> 0.00000 -297.00851 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.28809 248.03803 -651.32613 300.40533 DYNA PROP> 21.19071 -400.90501 255.19943 2.38308 445.51276 DYNA INTERN> 83.41155 104.09354 0.00000 37.61236 38.50571 DYNA EXTERN> -178.57455 -467.40404 0.00000 -268.97070 0.00000 DYNA PRESS> 0.00000 -297.00851 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 -403.43633 254.07487 -657.51120 307.71671 DYNA PROP> 21.08530 -400.79016 261.05185 2.64617 272.92257 DYNA INTERN> 74.42009 114.39947 0.00000 32.29297 35.91087 DYNA EXTERN> -174.59034 -472.47001 0.00000 -267.47425 0.00000 DYNA PRESS> 0.00000 -181.94838 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 -403.60231 265.18348 -668.78579 321.17063 DYNA PROP> 20.58922 -400.78557 271.89879 2.81675 -18.55446 DYNA INTERN> 71.74600 107.76885 0.00000 32.04084 33.56145 DYNA EXTERN> -169.30282 -479.42612 0.00000 -265.17398 0.00000 DYNA PRESS> 0.00000 12.36964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.19070 247.59527 -650.78597 299.86909 AVER PROP> 21.28392 -400.82243 254.70228 2.36827 246.21476 AVER INTERN> 79.36459 109.50824 0.00000 34.58821 36.22009 AVER EXTERN> -171.14538 -470.68633 0.00000 -268.63539 0.00000 AVER PRESS> 0.00000 -164.14318 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2276.00000 0.42441 8.80054 9.06390 10.65857 FLUC PROP> 0.70108 0.10503 8.54651 0.45242 252.06142 FLUC INTERN> 6.36649 7.75435 0.00000 4.38232 3.90093 FLUC EXTERN> 6.33817 7.90946 0.00000 3.01876 0.00000 FLUC PRESS> 0.00000 168.04095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.73170509E-04 1.73170509E-04 E AT STEP 0 : -400.90910 -400.90910 CORR. COEFFICIENT : 0.47597950 0.47597950 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.60231 265.18348 -668.78579 321.17063 DYNA PROP> 20.58922 -403.73167 271.89879 -0.12935 -18.55446 DYNA INTERN> 71.74600 107.76885 0.00000 32.04084 33.56145 DYNA EXTERN> -169.30282 -479.42612 0.00000 -265.17398 0.00000 DYNA PRESS> 0.00000 12.36964 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 -402.26618 226.61580 -628.88199 274.46031 DYNA PROP> 23.28668 -400.87147 234.81058 1.39472 825.85300 DYNA INTERN> 107.84700 116.52724 0.00000 37.19783 28.86005 DYNA EXTERN> -179.05115 -473.77546 0.00000 -266.48750 0.00000 DYNA PRESS> 0.00000 -550.56866 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 -403.94209 249.09474 -653.03683 301.68514 DYNA PROP> 20.42563 -400.73948 255.75351 3.20261 304.97764 DYNA INTERN> 70.58655 117.39338 0.00000 34.76176 32.65104 DYNA EXTERN> -177.43553 -461.15811 0.00000 -269.83592 0.00000 DYNA PRESS> 0.00000 -203.31843 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99261 OLD TEMPERATURE - 301.6851 NEW TEMPERATURE - 297.2403 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5416542 VELOCITY : 9.83980003E-15 1.55951375E-14 8.05850006E-03 ANGULAR MOMENTUM : 184.97099 12.100093 1.67162802E-10 KINETIC ENERGY : 0.11420135 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.77176 245.26507 -653.03683 297.04693 DYNA PROP> 20.42563 -405.55031 251.92302 2.22145 304.54714 DYNA INTERN> 70.58655 117.39338 0.00000 34.76176 32.65104 DYNA EXTERN> -177.43553 -461.15811 0.00000 -269.83592 0.00000 DYNA PRESS> 0.00000 -203.03142 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 -406.78276 244.44136 -651.22411 296.04930 DYNA PROP> 21.42529 -404.55523 251.94724 2.22753 332.55116 DYNA INTERN> 79.95292 108.16026 0.00000 35.42986 36.20076 DYNA EXTERN> -169.68202 -474.48782 0.00000 -266.79807 0.00000 DYNA PRESS> 0.00000 -221.70077 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 -407.10205 237.69493 -644.79698 287.87853 DYNA PROP> 21.49341 -404.54320 244.92392 2.55885 327.70653 DYNA INTERN> 79.48219 110.18464 0.00000 36.17824 38.27992 DYNA EXTERN> -176.76527 -466.06232 0.00000 -266.09438 0.00000 DYNA PRESS> 0.00000 -218.47102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10205 237.69493 -644.79698 287.87853 DYNA PROP> 21.49341 -405.03314 244.92392 2.06891 327.70653 DYNA INTERN> 79.48219 110.18464 0.00000 36.17824 38.27992 DYNA EXTERN> -176.76527 -466.06232 0.00000 -266.09438 0.00000 DYNA PRESS> 0.00000 -218.47102 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 -406.80748 232.83193 -639.63941 281.98883 DYNA PROP> 22.43017 -404.72128 240.55636 2.08620 -18.48789 DYNA INTERN> 89.72948 108.94295 0.00000 30.70258 41.00334 DYNA EXTERN> -154.86801 -490.55379 0.00000 -264.59596 0.00000 DYNA PRESS> 0.00000 12.32526 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 -406.76304 241.09326 -647.85630 291.99433 DYNA PROP> 22.57623 -404.65016 248.95652 2.11288 395.15671 DYNA INTERN> 87.64809 107.64159 0.00000 27.97415 37.71330 DYNA EXTERN> -157.73175 -480.50733 0.00000 -270.59436 0.00000 DYNA PRESS> 0.00000 -263.43781 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.76304 241.09326 -647.85630 291.99433 DYNA PROP> 22.57623 -404.70878 248.95652 2.05426 395.15671 DYNA INTERN> 87.64809 107.64159 0.00000 27.97415 37.71330 DYNA EXTERN> -157.73175 -480.50733 0.00000 -270.59436 0.00000 DYNA PRESS> 0.00000 -263.43781 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 -406.83805 236.18995 -643.02800 286.05581 DYNA PROP> 22.36456 -404.52392 243.87354 2.31413 184.76706 DYNA INTERN> 78.64124 118.97514 0.00000 35.72788 35.74738 DYNA EXTERN> -165.32426 -482.47724 0.00000 -264.31815 0.00000 DYNA PRESS> 0.00000 -123.17804 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 -407.46999 248.87266 -656.34265 301.41617 DYNA PROP> 21.66806 -404.34388 255.93581 3.12611 622.58286 DYNA INTERN> 89.70695 99.08502 0.00000 38.42584 29.42730 DYNA EXTERN> -165.91613 -485.17974 0.00000 -261.89189 0.00000 DYNA PRESS> 0.00000 -415.05524 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46999 248.87266 -656.34265 301.41617 DYNA PROP> 21.66806 -403.26977 255.93581 4.20022 622.58286 DYNA INTERN> 89.70695 99.08502 0.00000 38.42584 29.42730 DYNA EXTERN> -165.91613 -485.17974 0.00000 -261.89189 0.00000 DYNA PRESS> 0.00000 -415.05524 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 -406.23311 230.25234 -636.48546 278.86462 DYNA PROP> 23.82425 -404.65616 238.75405 1.57695 607.76226 DYNA INTERN> 97.42374 108.28213 0.00000 37.27385 33.98614 DYNA EXTERN> -162.33445 -488.66624 0.00000 -262.45063 0.00000 DYNA PRESS> 0.00000 -405.17484 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 -407.97272 260.33977 -668.31250 315.30429 DYNA PROP> 20.38568 -404.54794 266.87298 3.42478 326.60383 DYNA INTERN> 71.56090 109.22040 0.00000 31.90358 33.35138 DYNA EXTERN> -171.74719 -476.05067 0.00000 -266.55090 0.00000 DYNA PRESS> 0.00000 -217.73589 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.30252 245.09124 -651.39377 296.83640 AVER PROP> 21.80144 -403.83472 252.49093 2.46780 249.13000 AVER INTERN> 83.21825 109.56423 0.00000 34.50465 34.03317 AVER EXTERN> -171.68092 -474.99878 0.00000 -266.03437 0.00000 AVER PRESS> 0.00000 -166.08667 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2278.00000 1.59100 9.02857 9.04308 10.93473 FLUC PROP> 0.69632 1.51403 8.77136 0.43291 245.06164 FLUC INTERN> 6.80451 7.11728 0.00000 4.32308 3.99076 FLUC EXTERN> 6.07317 8.29377 0.00000 2.85735 0.00000 FLUC PRESS> 0.00000 163.37443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.52586860E-03 -3.52586860E-03 E AT STEP 0 : -402.07002 -402.07002 CORR. COEFFICIENT : -0.67226751 -0.67226751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.97272 260.33977 -668.31250 315.30429 DYNA PROP> 20.38568 -405.14581 266.87298 2.82691 326.60383 DYNA INTERN> 71.56090 109.22040 0.00000 31.90358 33.35138 DYNA EXTERN> -171.74719 -476.05067 0.00000 -266.55090 0.00000 DYNA PRESS> 0.00000 -217.73589 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 -408.13769 254.10715 -662.24484 307.75580 DYNA PROP> 20.48004 -404.60283 260.48652 3.53486 339.49855 DYNA INTERN> 80.42822 105.82016 0.00000 30.51356 34.98881 DYNA EXTERN> -175.45573 -469.32344 0.00000 -269.21641 0.00000 DYNA PRESS> 0.00000 -226.33237 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 -406.60080 226.24536 -632.84616 274.01166 DYNA PROP> 22.69547 -404.83381 234.31410 1.76699 182.58278 DYNA INTERN> 83.81940 115.23385 0.00000 38.30677 39.93698 DYNA EXTERN> -168.24087 -472.50579 0.00000 -269.39650 0.00000 DYNA PRESS> 0.00000 -121.72185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60080 226.24536 -632.84616 274.01166 DYNA PROP> 22.69547 -402.78258 234.31410 3.81821 182.58278 DYNA INTERN> 83.81940 115.23385 0.00000 38.30677 39.93698 DYNA EXTERN> -168.24087 -472.50579 0.00000 -269.39650 0.00000 DYNA PRESS> 0.00000 -121.72185 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 -406.86063 243.36476 -650.22539 294.74542 DYNA PROP> 22.07249 -404.62245 250.94016 2.23818 60.15977 DYNA INTERN> 81.60103 107.41120 0.00000 30.65478 38.92022 DYNA EXTERN> -173.95677 -465.71510 0.00000 -269.14075 0.00000 DYNA PRESS> 0.00000 -40.10651 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 -406.91501 243.83853 -650.75353 295.31920 DYNA PROP> 21.92815 -404.46407 251.29060 2.45094 420.59010 DYNA INTERN> 87.00196 107.81568 0.00000 27.37713 35.05369 DYNA EXTERN> -163.46741 -482.42917 0.00000 -262.10541 0.00000 DYNA PRESS> 0.00000 -280.39340 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.91501 243.83853 -650.75353 295.31920 DYNA PROP> 21.92815 -404.01410 251.29060 2.90091 420.59010 DYNA INTERN> 87.00196 107.81568 0.00000 27.37713 35.05369 DYNA EXTERN> -163.46741 -482.42917 0.00000 -262.10541 0.00000 DYNA PRESS> 0.00000 -280.39340 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 -406.95831 249.82560 -656.78391 302.57030 DYNA PROP> 21.25103 -404.41008 256.90167 2.54822 656.16880 DYNA INTERN> 86.59288 101.45045 0.00000 33.34083 37.59202 DYNA EXTERN> -176.99466 -474.19179 0.00000 -264.57363 0.00000 DYNA PRESS> 0.00000 -437.44587 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 -407.67387 263.16937 -670.84324 318.73129 DYNA PROP> 20.23931 -404.46572 269.49764 3.20815 -107.50108 DYNA INTERN> 75.02394 105.34933 0.00000 30.65895 42.79714 DYNA EXTERN> -178.69317 -479.00413 0.00000 -266.97529 0.00000 DYNA PRESS> 0.00000 71.66739 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> 1139600 2279.20000 -407.67387 263.16937 -670.84324 318.73129 DYNA PROP> 20.23931 -405.50180 269.49764 2.17207 -107.50108 DYNA INTERN> 75.02394 105.34933 0.00000 30.65895 42.79714 DYNA EXTERN> -178.69317 -479.00413 0.00000 -266.97529 0.00000 DYNA PRESS> 0.00000 71.66739 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 -407.00924 250.21190 -657.22114 303.03816 DYNA PROP> 21.66014 -404.61110 257.34813 2.39814 8.89800 DYNA INTERN> 78.08870 103.36757 0.00000 29.03466 41.20437 DYNA EXTERN> -168.77691 -475.34839 0.00000 -264.79114 0.00000 DYNA PRESS> 0.00000 -5.93200 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 -407.44773 249.43524 -656.88296 302.09753 DYNA PROP> 21.38007 -404.48150 256.14791 2.96622 211.84233 DYNA INTERN> 93.84549 103.17940 0.00000 27.23153 26.96882 DYNA EXTERN> -168.08666 -478.59248 0.00000 -261.42906 0.00000 DYNA PRESS> 0.00000 -141.22822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.44773 249.43524 -656.88296 302.09753 DYNA PROP> 21.38007 -406.57490 256.14791 0.87282 211.84233 DYNA INTERN> 93.84549 103.17940 0.00000 27.23153 26.96882 DYNA EXTERN> -168.08666 -478.59248 0.00000 -261.42906 0.00000 DYNA PRESS> 0.00000 -141.22822 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 -406.91984 253.55815 -660.47799 307.09089 DYNA PROP> 21.62057 -404.58340 260.80819 2.33644 350.16534 DYNA INTERN> 89.28023 93.36006 0.00000 32.56035 32.10957 DYNA EXTERN> -174.07882 -469.78817 0.00000 -263.92119 0.00000 DYNA PRESS> 0.00000 -233.44356 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 -407.36568 247.35565 -654.72133 299.57888 DYNA PROP> 20.60126 -404.60063 254.10723 2.76505 6.96894 DYNA INTERN> 73.63778 111.96929 0.00000 30.71532 35.37414 DYNA EXTERN> -175.45572 -466.94955 0.00000 -264.01258 0.00000 DYNA PRESS> 0.00000 -4.64596 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.98803 243.83572 -650.82374 295.31580 AVER PROP> 21.59883 -404.56264 251.11634 2.42538 248.80686 AVER INTERN> 82.93333 108.69142 0.00000 31.64548 36.61169 AVER EXTERN> -172.80042 -472.39623 0.00000 -265.50900 0.00000 AVER PRESS> 0.00000 -165.87124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2280.00000 0.43698 9.42300 9.68996 11.41244 FLUC PROP> 0.68095 0.11172 9.14640 0.45967 221.73000 FLUC INTERN> 6.25994 6.70667 0.00000 3.64874 4.15775 FLUC EXTERN> 6.41535 5.41791 0.00000 2.76164 0.00000 FLUC PRESS> 0.00000 147.82000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.89596880E-05 8.89596880E-05 E AT STEP 0 : -404.60717 -404.60717 CORR. COEFFICIENT : 0.22986700 0.22986700 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.36568 247.35565 -654.72133 299.57888 DYNA PROP> 20.60126 -408.11503 254.10723 -0.74935 6.96894 DYNA INTERN> 73.63778 111.96929 0.00000 30.71532 35.37414 DYNA EXTERN> -175.45572 -466.94955 0.00000 -264.01258 0.00000 DYNA PRESS> 0.00000 -4.64596 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 -406.97303 242.05865 -649.03168 293.16355 DYNA PROP> 22.12094 -404.58911 249.49281 2.38392 164.44061 DYNA INTERN> 85.67124 102.22698 0.00000 29.03047 38.85938 DYNA EXTERN> -166.56231 -472.19239 0.00000 -266.06506 0.00000 DYNA PRESS> 0.00000 -109.62707 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 -407.05373 236.23974 -643.29347 286.11611 DYNA PROP> 21.37973 -404.62172 243.67725 2.43201 289.51377 DYNA INTERN> 81.17791 119.26804 0.00000 38.34422 36.23495 DYNA EXTERN> -174.68825 -479.88786 0.00000 -263.74250 0.00000 DYNA PRESS> 0.00000 -193.00918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05373 236.23974 -643.29347 286.11611 DYNA PROP> 21.37973 -403.68611 243.67725 3.36762 289.51377 DYNA INTERN> 81.17791 119.26804 0.00000 38.34422 36.23495 DYNA EXTERN> -174.68825 -479.88786 0.00000 -263.74250 0.00000 DYNA PRESS> 0.00000 -193.00918 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 -406.85396 242.01925 -648.87321 293.11583 DYNA PROP> 21.67311 -404.71350 249.33499 2.14046 508.21642 DYNA INTERN> 90.26060 105.37087 0.00000 36.75295 35.14134 DYNA EXTERN> -173.65748 -473.89834 0.00000 -268.84316 0.00000 DYNA PRESS> 0.00000 -338.81095 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 -407.10254 251.35228 -658.45482 304.41931 DYNA PROP> 21.13394 -404.72249 258.33292 2.38005 270.59381 DYNA INTERN> 79.43249 113.09856 0.00000 33.72655 28.98659 DYNA EXTERN> -172.05905 -473.52434 0.00000 -268.11562 0.00000 DYNA PRESS> 0.00000 -180.39587 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10254 251.35228 -658.45482 304.41931 DYNA PROP> 21.13394 -405.62222 258.33292 1.48032 270.59381 DYNA INTERN> 79.43249 113.09856 0.00000 33.72655 28.98659 DYNA EXTERN> -172.05905 -473.52434 0.00000 -268.11562 0.00000 DYNA PRESS> 0.00000 -180.39587 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 -406.87397 253.00168 -659.87565 306.41694 DYNA PROP> 20.66170 -404.65599 259.89583 2.21798 622.93903 DYNA INTERN> 80.67802 103.84069 0.00000 40.56257 36.09569 DYNA EXTERN> -176.05636 -475.31748 0.00000 -269.67879 0.00000 DYNA PRESS> 0.00000 -415.29268 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 -407.05694 246.00192 -653.05887 297.93935 DYNA PROP> 20.12588 -404.38707 252.48225 2.66988 309.33688 DYNA INTERN> 68.43208 119.50475 0.00000 36.14036 39.63823 DYNA EXTERN> -175.19952 -475.01540 0.00000 -266.55937 0.00000 DYNA PRESS> 0.00000 -206.22458 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.05694 246.00192 -653.05887 297.93935 DYNA PROP> 20.12588 -406.91366 252.48225 0.14328 309.33688 DYNA INTERN> 68.43208 119.50475 0.00000 36.14036 39.63823 DYNA EXTERN> -175.19952 -475.01540 0.00000 -266.55937 0.00000 DYNA PRESS> 0.00000 -206.22458 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 -406.43149 242.32355 -648.75504 293.48438 DYNA PROP> 21.28584 -404.33005 249.45117 2.10144 -225.68631 DYNA INTERN> 80.85080 117.27157 0.00000 28.92297 30.60174 DYNA EXTERN> -170.78210 -472.59176 0.00000 -263.02826 0.00000 DYNA PRESS> 0.00000 150.45754 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 -406.27694 240.50461 -646.78155 291.28141 DYNA PROP> 21.39586 -404.43486 247.85284 1.84208 -382.86665 DYNA INTERN> 81.62898 105.58243 0.00000 33.74495 39.27208 DYNA EXTERN> -168.09174 -474.86054 0.00000 -264.05771 0.00000 DYNA PRESS> 0.00000 255.24443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27694 240.50461 -646.78155 291.28141 DYNA PROP> 21.39586 -406.02735 247.85284 0.24960 -382.86665 DYNA INTERN> 81.62898 105.58243 0.00000 33.74495 39.27208 DYNA EXTERN> -168.09174 -474.86054 0.00000 -264.05771 0.00000 DYNA PRESS> 0.00000 255.24443 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 -406.75160 232.10700 -638.85860 281.11084 DYNA PROP> 21.72348 -404.68286 239.34052 2.06874 633.67031 DYNA INTERN> 89.82653 118.73461 0.00000 29.58349 38.28827 DYNA EXTERN> -171.39486 -480.03879 0.00000 -263.85786 0.00000 DYNA PRESS> 0.00000 -422.44687 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 -407.18333 245.19556 -652.37890 296.96274 DYNA PROP> 20.88093 -404.51719 251.94587 2.66614 93.63368 DYNA INTERN> 84.86098 109.02038 0.00000 33.85107 40.60728 DYNA EXTERN> -180.08709 -473.44733 0.00000 -267.18418 0.00000 DYNA PRESS> 0.00000 -62.42245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.92042 244.02131 -650.94174 295.54058 AVER PROP> 21.23084 -404.57262 251.06235 2.34781 269.74343 AVER INTERN> 81.71668 109.57562 0.00000 34.76973 36.27367 AVER EXTERN> -173.68163 -473.59232 0.00000 -266.00348 0.00000 AVER PRESS> 0.00000 -179.82896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2282.00000 0.37702 7.79983 8.00329 9.44658 FLUC PROP> 0.62106 0.12580 7.57518 0.37808 271.60463 FLUC INTERN> 6.07240 6.91295 0.00000 4.33779 4.15807 FLUC EXTERN> 7.47633 6.00310 0.00000 1.80528 0.00000 FLUC PRESS> 0.00000 181.06976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.79118137E-04 1.79118137E-04 E AT STEP 0 : -404.66227 -404.66227 CORR. COEFFICIENT : 0.41102110 0.41102110 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.18333 245.19556 -652.37890 296.96274 DYNA PROP> 20.88093 -405.37592 251.94587 1.80741 93.63368 DYNA INTERN> 84.86098 109.02038 0.00000 33.85107 40.60728 DYNA EXTERN> -180.08709 -473.44733 0.00000 -267.18418 0.00000 DYNA PRESS> 0.00000 -62.42245 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 -406.49301 238.39522 -644.88823 288.72667 DYNA PROP> 21.47451 -404.50921 245.69352 1.98380 277.91852 DYNA INTERN> 84.69441 113.18372 0.00000 33.88493 36.47830 DYNA EXTERN> -175.25819 -469.37834 0.00000 -268.49304 0.00000 DYNA PRESS> 0.00000 -185.27902 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 -407.11846 251.56911 -658.68757 304.68191 DYNA PROP> 21.21218 -404.48476 258.40453 2.63370 435.67867 DYNA INTERN> 85.83369 106.48450 0.00000 35.82368 35.83191 DYNA EXTERN> -175.65135 -481.84004 0.00000 -265.16995 0.00000 DYNA PRESS> 0.00000 -290.45245 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.11846 251.56911 -658.68757 304.68191 DYNA PROP> 21.21218 -404.81588 258.40453 2.30258 435.67867 DYNA INTERN> 85.83369 106.48450 0.00000 35.82368 35.83191 DYNA EXTERN> -175.65135 -481.84004 0.00000 -265.16995 0.00000 DYNA PRESS> 0.00000 -290.45245 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 -406.68794 246.51603 -653.20397 298.56200 DYNA PROP> 21.07661 -404.44392 253.41082 2.24402 344.29631 DYNA INTERN> 87.54360 111.16608 0.00000 29.89595 35.17550 DYNA EXTERN> -170.21299 -482.39899 0.00000 -264.37312 0.00000 DYNA PRESS> 0.00000 -229.53088 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 -406.56854 247.78606 -654.35459 300.10016 DYNA PROP> 21.73880 -404.20599 254.94896 2.36255 348.08707 DYNA INTERN> 84.70500 110.89447 0.00000 31.06469 38.80257 DYNA EXTERN> -173.80973 -485.07362 0.00000 -260.93797 0.00000 DYNA PRESS> 0.00000 -232.05805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.56854 247.78606 -654.35459 300.10016 DYNA PROP> 21.73880 -402.74426 254.94896 3.82428 348.08707 DYNA INTERN> 84.70500 110.89447 0.00000 31.06469 38.80257 DYNA EXTERN> -173.80973 -485.07362 0.00000 -260.93797 0.00000 DYNA PRESS> 0.00000 -232.05805 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 -407.16362 258.15320 -665.31682 312.65608 DYNA PROP> 19.96533 -404.26976 264.58214 2.89386 138.03583 DYNA INTERN> 75.34954 101.87117 0.00000 37.59954 37.12712 DYNA EXTERN> -169.19899 -480.64813 0.00000 -267.41708 0.00000 DYNA PRESS> 0.00000 -92.02389 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 -405.74121 238.95130 -644.69251 289.40015 DYNA PROP> 22.60932 -404.47758 246.88433 1.26363 979.16524 DYNA INTERN> 105.39890 103.64429 0.00000 32.88083 34.02259 DYNA EXTERN> -168.88761 -482.82923 0.00000 -268.92227 0.00000 DYNA PRESS> 0.00000 -652.77683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.74121 238.95130 -644.69251 289.40015 DYNA PROP> 22.60932 -404.20859 246.88433 1.53262 979.16524 DYNA INTERN> 105.39890 103.64429 0.00000 32.88083 34.02259 DYNA EXTERN> -168.88761 -482.82923 0.00000 -268.92227 0.00000 DYNA PRESS> 0.00000 -652.77683 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 -406.41316 228.88409 -635.29725 277.20750 DYNA PROP> 21.01546 -404.42075 235.95646 1.99241 530.02251 DYNA INTERN> 85.52982 108.01648 0.00000 38.10924 40.00165 DYNA EXTERN> -163.31386 -474.70857 0.00000 -268.93200 0.00000 DYNA PRESS> 0.00000 -353.34834 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 -406.24624 243.97123 -650.21747 295.47993 DYNA PROP> 21.04665 -404.29558 251.25731 1.95065 531.42258 DYNA INTERN> 76.22281 117.93603 0.00000 35.20486 37.85251 DYNA EXTERN> -184.33641 -468.74965 0.00000 -264.34762 0.00000 DYNA PRESS> 0.00000 -354.28172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24624 243.97123 -650.21747 295.47993 DYNA PROP> 21.04665 -401.83851 251.25731 4.40773 531.42258 DYNA INTERN> 76.22281 117.93603 0.00000 35.20486 37.85251 DYNA EXTERN> -184.33641 -468.74965 0.00000 -264.34762 0.00000 DYNA PRESS> 0.00000 -354.28172 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 -406.97983 252.67763 -659.65747 306.02448 DYNA PROP> 20.29267 -404.31487 259.49326 2.66496 175.15568 DYNA INTERN> 70.32957 101.97340 0.00000 39.63325 38.00747 DYNA EXTERN> -165.63154 -478.66812 0.00000 -265.30149 0.00000 DYNA PRESS> 0.00000 -116.77045 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 -406.79705 234.89408 -641.69113 284.48635 DYNA PROP> 20.81244 -404.39780 241.78481 2.39925 491.73012 DYNA INTERN> 73.76365 117.35107 0.00000 32.54737 49.27410 DYNA EXTERN> -176.88748 -468.71737 0.00000 -269.02247 0.00000 DYNA PRESS> 0.00000 -327.82008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.71762 244.44336 -651.16098 296.05173 AVER PROP> 21.15965 -404.38438 251.44359 2.33324 250.95020 AVER INTERN> 81.81590 110.18940 0.00000 33.93377 36.85775 AVER EXTERN> -171.14685 -477.11597 0.00000 -265.69498 0.00000 AVER PRESS> 0.00000 -167.30013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2284.00000 0.39638 8.60896 8.84634 10.42653 FLUC PROP> 0.65626 0.11942 8.37136 0.41282 265.47533 FLUC INTERN> 6.44920 7.16058 0.00000 4.15347 4.06568 FLUC EXTERN> 5.92997 7.14262 0.00000 2.92847 0.00000 FLUC PRESS> 0.00000 176.98355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.13029124E-04 2.13029124E-04 E AT STEP 0 : -404.49101 -404.49101 CORR. COEFFICIENT : 0.51495094 0.51495094 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79705 234.89408 -641.69113 284.48635 DYNA PROP> 20.81244 -404.94555 241.78481 1.85150 491.73012 DYNA INTERN> 73.76365 117.35107 0.00000 32.54737 49.27410 DYNA EXTERN> -176.88748 -468.71737 0.00000 -269.02247 0.00000 DYNA PRESS> 0.00000 -327.82008 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 -406.59778 243.40126 -649.99904 294.78961 DYNA PROP> 21.72619 -404.60415 250.71164 1.99363 26.44935 DYNA INTERN> 83.39441 100.09771 0.00000 33.62105 44.39534 DYNA EXTERN> -164.86656 -479.33347 0.00000 -267.30751 0.00000 DYNA PRESS> 0.00000 -17.63290 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 -406.56083 243.31025 -649.87108 294.67939 DYNA PROP> 21.67038 -404.47417 250.63307 2.08665 549.97965 DYNA INTERN> 85.55851 107.91765 0.00000 31.82392 35.59684 DYNA EXTERN> -168.50924 -475.27814 0.00000 -266.98061 0.00000 DYNA PRESS> 0.00000 -366.65310 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.56083 243.31025 -649.87108 294.67939 DYNA PROP> 21.67038 -404.76389 250.63307 1.79694 549.97965 DYNA INTERN> 85.55851 107.91765 0.00000 31.82392 35.59684 DYNA EXTERN> -168.50924 -475.27814 0.00000 -266.98061 0.00000 DYNA PRESS> 0.00000 -366.65310 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 -406.88327 249.42396 -656.30723 302.08386 DYNA PROP> 21.17731 -404.17222 256.23518 2.71104 -22.88461 DYNA INTERN> 78.53775 101.29265 0.00000 34.48709 37.00497 DYNA EXTERN> -161.96381 -483.41980 0.00000 -262.24608 0.00000 DYNA PRESS> 0.00000 15.25640 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 -407.08773 242.40156 -649.48930 293.57886 DYNA PROP> 20.86697 -404.48630 249.21104 2.60144 56.29023 DYNA INTERN> 71.46115 108.36377 0.00000 33.56850 48.89120 DYNA EXTERN> -169.85934 -476.36361 0.00000 -265.55097 0.00000 DYNA PRESS> 0.00000 -37.52682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08773 242.40156 -649.48930 293.57886 DYNA PROP> 20.86697 -405.56673 249.21104 1.52100 56.29023 DYNA INTERN> 71.46115 108.36377 0.00000 33.56850 48.89120 DYNA EXTERN> -169.85934 -476.36361 0.00000 -265.55097 0.00000 DYNA PRESS> 0.00000 -37.52682 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 -407.40873 250.69168 -658.10041 303.61923 DYNA PROP> 20.96310 -404.63279 257.23481 2.77594 98.20553 DYNA INTERN> 79.78253 92.26328 0.00000 34.86486 42.20664 DYNA EXTERN> -163.78054 -476.62093 0.00000 -266.81625 0.00000 DYNA PRESS> 0.00000 -65.47035 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 -407.12609 244.23333 -651.35941 295.79735 DYNA PROP> 20.38437 -404.48461 250.68266 2.64147 346.33545 DYNA INTERN> 76.37924 98.66574 0.00000 37.77645 48.40676 DYNA EXTERN> -165.08532 -480.85767 0.00000 -266.64460 0.00000 DYNA PRESS> 0.00000 -230.89030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12609 244.23333 -651.35941 295.79735 DYNA PROP> 20.38437 -404.25173 250.68266 2.87436 346.33545 DYNA INTERN> 76.37924 98.66574 0.00000 37.77645 48.40676 DYNA EXTERN> -165.08532 -480.85767 0.00000 -266.64460 0.00000 DYNA PRESS> 0.00000 -230.89030 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 -406.43891 237.16320 -643.60212 287.23455 DYNA PROP> 21.05451 -404.27323 244.02243 2.16568 342.18399 DYNA INTERN> 85.18418 110.67983 0.00000 34.08038 34.03125 DYNA EXTERN> -171.53372 -469.05154 0.00000 -266.99250 0.00000 DYNA PRESS> 0.00000 -228.12266 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 -406.37057 236.96223 -643.33280 286.99113 DYNA PROP> 21.35150 -404.16007 243.95682 2.21050 4.32136 DYNA INTERN> 86.24229 95.38750 0.00000 41.79456 40.04038 DYNA EXTERN> -167.02654 -474.11762 0.00000 -265.65337 0.00000 DYNA PRESS> 0.00000 -2.88091 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.37057 236.96223 -643.33280 286.99113 DYNA PROP> 21.35150 -403.69683 243.95682 2.67374 4.32136 DYNA INTERN> 86.24229 95.38750 0.00000 41.79456 40.04038 DYNA EXTERN> -167.02654 -474.11762 0.00000 -265.65337 0.00000 DYNA PRESS> 0.00000 -2.88091 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 -406.86286 245.74798 -652.61084 297.63179 DYNA PROP> 20.61613 -404.09316 252.25208 2.76971 554.65725 DYNA INTERN> 82.90515 111.48462 0.00000 31.09819 37.21038 DYNA EXTERN> -179.00901 -471.77677 0.00000 -264.52340 0.00000 DYNA PRESS> 0.00000 -369.77150 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 -406.73791 247.84020 -654.57811 300.16573 DYNA PROP> 20.90639 -404.21178 254.52598 2.52613 189.62741 DYNA INTERN> 72.27039 116.28049 0.00000 28.94057 40.35726 DYNA EXTERN> -174.32611 -475.82756 0.00000 -262.27314 0.00000 DYNA PRESS> 0.00000 -126.41827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.70239 244.87050 -651.57289 296.56905 AVER PROP> 21.19619 -404.38494 251.82290 2.31745 246.09733 AVER INTERN> 81.83256 106.17859 0.00000 34.38812 38.67032 AVER EXTERN> -170.30314 -476.65523 0.00000 -265.68410 0.00000 AVER PRESS> 0.00000 -164.06489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2286.00000 0.38758 8.33789 8.59890 10.09824 FLUC PROP> 0.60675 0.16029 8.11769 0.38131 254.94208 FLUC INTERN> 6.41161 6.61358 0.00000 3.86125 4.41591 FLUC EXTERN> 6.88970 5.93935 0.00000 2.34814 0.00000 FLUC PRESS> 0.00000 169.96139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.35381067E-04 3.35381067E-04 E AT STEP 0 : -404.55279 -404.55279 CORR. COEFFICIENT : 0.60399703 0.60399703 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.73791 247.84020 -654.57811 300.16573 DYNA PROP> 20.90639 -405.13904 254.52598 1.59887 189.62741 DYNA INTERN> 72.27039 116.28049 0.00000 28.94057 40.35726 DYNA EXTERN> -174.32611 -475.82756 0.00000 -262.27314 0.00000 DYNA PRESS> 0.00000 -126.41827 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 -406.28388 250.60263 -656.88651 303.51139 DYNA PROP> 22.18382 -404.44674 257.87596 1.83714 246.71645 DYNA INTERN> 87.70283 109.82913 0.00000 29.37897 31.96598 DYNA EXTERN> -174.96297 -476.48147 0.00000 -264.31898 0.00000 DYNA PRESS> 0.00000 -164.47763 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 -406.94531 258.58057 -665.52589 313.17368 DYNA PROP> 20.44544 -404.38832 265.10118 2.55699 508.36356 DYNA INTERN> 75.54423 96.14287 0.00000 32.22511 35.08634 DYNA EXTERN> -159.83519 -478.21785 0.00000 -266.47138 0.00000 DYNA PRESS> 0.00000 -338.90904 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> 1143200 2286.40000 -406.94531 258.58057 -665.52589 313.17368 DYNA PROP> 20.44544 -402.20529 265.10118 4.74002 508.36356 DYNA INTERN> 75.54423 96.14287 0.00000 32.22511 35.08634 DYNA EXTERN> -159.83519 -478.21785 0.00000 -266.47138 0.00000 DYNA PRESS> 0.00000 -338.90904 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 -406.32414 234.91126 -641.23540 284.50716 DYNA PROP> 21.73596 -404.35536 242.13765 1.96878 117.79078 DYNA INTERN> 88.11816 120.21695 0.00000 36.00164 33.71108 DYNA EXTERN> -168.42249 -487.39524 0.00000 -263.46550 0.00000 DYNA PRESS> 0.00000 -78.52719 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 -407.28462 250.25184 -657.53647 303.08654 DYNA PROP> 20.76089 -404.46880 256.66034 2.81582 526.72947 DYNA INTERN> 89.44578 98.39993 0.00000 38.35158 36.96693 DYNA EXTERN> -166.96826 -485.11375 0.00000 -268.61867 0.00000 DYNA PRESS> 0.00000 -351.15298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28462 250.25184 -657.53647 303.08654 DYNA PROP> 20.76089 -403.96220 256.66034 3.32242 526.72947 DYNA INTERN> 89.44578 98.39993 0.00000 38.35158 36.96693 DYNA EXTERN> -166.96826 -485.11375 0.00000 -268.61867 0.00000 DYNA PRESS> 0.00000 -351.15298 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 -406.71657 243.73330 -650.44987 295.19176 DYNA PROP> 21.65391 -404.59174 250.72892 2.12483 269.86033 DYNA INTERN> 85.76758 108.98813 0.00000 30.42026 33.58483 DYNA EXTERN> -160.54748 -481.44603 0.00000 -267.21716 0.00000 DYNA PRESS> 0.00000 -179.90688 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 -407.01399 242.30567 -649.31967 293.46272 DYNA PROP> 20.93693 -404.70672 249.07154 2.30727 417.78202 DYNA INTERN> 81.13430 115.65921 0.00000 26.21444 39.72509 DYNA EXTERN> -176.11832 -464.06629 0.00000 -271.86808 0.00000 DYNA PRESS> 0.00000 -278.52134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.01399 242.30567 -649.31967 293.46272 DYNA PROP> 20.93693 -405.68567 249.07154 1.32832 417.78202 DYNA INTERN> 81.13430 115.65921 0.00000 26.21444 39.72509 DYNA EXTERN> -176.11832 -464.06629 0.00000 -271.86808 0.00000 DYNA PRESS> 0.00000 -278.52134 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 -407.27335 247.08261 -654.35596 299.24820 DYNA PROP> 20.05351 -404.28090 253.42453 2.99245 -5.30653 DYNA INTERN> 68.04679 109.00633 0.00000 32.05343 40.17541 DYNA EXTERN> -169.23406 -473.97315 0.00000 -260.43073 0.00000 DYNA PRESS> 0.00000 3.53769 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 -406.53589 240.91587 -647.45176 291.77950 DYNA PROP> 21.93092 -404.25994 248.13217 2.27595 -253.50882 DYNA INTERN> 78.04025 109.76438 0.00000 39.17414 38.81546 DYNA EXTERN> -163.24299 -487.52420 0.00000 -262.47880 0.00000 DYNA PRESS> 0.00000 169.00588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53589 240.91587 -647.45176 291.77950 DYNA PROP> 21.93092 -403.18640 248.13217 3.34948 -253.50882 DYNA INTERN> 78.04025 109.76438 0.00000 39.17414 38.81546 DYNA EXTERN> -163.24299 -487.52420 0.00000 -262.47880 0.00000 DYNA PRESS> 0.00000 169.00588 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 -407.12141 247.44392 -654.56533 299.68578 DYNA PROP> 20.99115 -404.28275 254.03829 2.83866 221.45679 DYNA INTERN> 77.18393 106.54905 0.00000 36.48705 37.50440 DYNA EXTERN> -171.62593 -476.24284 0.00000 -264.42099 0.00000 DYNA PRESS> 0.00000 -147.63786 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 -407.46744 258.13105 -665.59848 312.62924 DYNA PROP> 20.15033 -404.35242 264.52737 3.11502 964.89153 DYNA INTERN> 85.79310 91.94741 0.00000 38.77426 30.66888 DYNA EXTERN> -181.88680 -466.78001 0.00000 -264.11532 0.00000 DYNA PRESS> 0.00000 -643.26102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.71058 245.23955 -651.95013 297.01602 AVER PROP> 21.20373 -404.40527 252.15633 2.30531 245.47398 AVER INTERN> 82.34921 107.82450 0.00000 33.66387 37.63610 AVER EXTERN> -170.83037 -477.29402 0.00000 -265.29942 0.00000 AVER PRESS> 0.00000 -163.64932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2288.00000 0.34050 7.99321 8.20458 9.68079 FLUC PROP> 0.56815 0.12381 7.78732 0.35260 307.83678 FLUC INTERN> 6.43211 7.15771 0.00000 3.92893 4.13595 FLUC EXTERN> 6.53199 7.64786 0.00000 3.23220 0.00000 FLUC PRESS> 0.00000 205.22452 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.20623381E-06 -2.20623381E-06 E AT STEP 0 : -404.40417 -404.40417 CORR. COEFFICIENT : -5.14384957E-03 -5.14384957E-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> 1144000 2288.00000 -407.46744 258.13105 -665.59848 312.62924 DYNA PROP> 20.15033 -407.83641 264.52737 -0.36897 964.89153 DYNA INTERN> 85.79310 91.94741 0.00000 38.77426 30.66888 DYNA EXTERN> -181.88680 -466.78001 0.00000 -264.11532 0.00000 DYNA PRESS> 0.00000 -643.26102 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 -407.01530 250.67535 -657.69065 303.59946 DYNA PROP> 20.92857 -404.36943 257.57439 2.64586 274.07741 DYNA INTERN> 78.69876 108.26521 0.00000 35.47426 33.35705 DYNA EXTERN> -174.32365 -471.53603 0.00000 -267.62625 0.00000 DYNA PRESS> 0.00000 -182.71827 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 -406.41526 233.46900 -639.88426 282.76040 DYNA PROP> 21.95437 -404.53651 241.07571 1.87875 -434.61167 DYNA INTERN> 92.80758 105.69187 0.00000 24.62219 36.92380 DYNA EXTERN> -163.73860 -471.03477 0.00000 -265.15633 0.00000 DYNA PRESS> 0.00000 289.74111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41526 233.46900 -639.88426 282.76040 DYNA PROP> 21.95437 -406.03006 241.07571 0.38520 -434.61167 DYNA INTERN> 92.80758 105.69187 0.00000 24.62219 36.92380 DYNA EXTERN> -163.73860 -471.03477 0.00000 -265.15633 0.00000 DYNA PRESS> 0.00000 289.74111 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 -406.60095 227.10273 -633.70368 275.05004 DYNA PROP> 22.20326 -404.67316 234.81668 1.92780 598.99284 DYNA INTERN> 87.10392 115.51818 0.00000 34.46189 36.05839 DYNA EXTERN> -166.47789 -474.01167 0.00000 -266.35651 0.00000 DYNA PRESS> 0.00000 -399.32856 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 -407.25465 262.54663 -669.80128 317.97708 DYNA PROP> 20.57992 -404.52433 269.25222 2.73032 540.94943 DYNA INTERN> 77.76305 101.71061 0.00000 29.16230 33.08393 DYNA EXTERN> -171.12188 -474.64383 0.00000 -265.75545 0.00000 DYNA PRESS> 0.00000 -360.63295 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.25465 262.54663 -669.80128 317.97708 DYNA PROP> 20.57992 -405.57858 269.25222 1.67606 540.94943 DYNA INTERN> 77.76305 101.71061 0.00000 29.16230 33.08393 DYNA EXTERN> -171.12188 -474.64383 0.00000 -265.75545 0.00000 DYNA PRESS> 0.00000 -360.63295 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 -406.83628 245.48902 -652.32529 297.31815 DYNA PROP> 20.96908 -404.29461 252.44923 2.54167 776.68436 DYNA INTERN> 84.26331 118.31425 0.00000 31.81951 35.71420 DYNA EXTERN> -182.72389 -473.16804 0.00000 -266.54463 0.00000 DYNA PRESS> 0.00000 -517.78957 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 -406.69710 238.70763 -645.40474 289.10504 DYNA PROP> 21.71105 -404.30604 245.82363 2.39107 301.22124 DYNA INTERN> 89.11572 101.24688 0.00000 25.87177 36.37709 DYNA EXTERN> -165.91751 -470.58830 0.00000 -261.51040 0.00000 DYNA PRESS> 0.00000 -200.81416 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.69710 238.70763 -645.40474 289.10504 DYNA PROP> 21.71105 -403.89231 245.82363 2.80480 301.22124 DYNA INTERN> 89.11572 101.24688 0.00000 25.87177 36.37709 DYNA EXTERN> -165.91751 -470.58830 0.00000 -261.51040 0.00000 DYNA PRESS> 0.00000 -200.81416 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 -406.49624 251.52965 -658.02589 304.63412 DYNA PROP> 21.71182 -404.30590 258.68802 2.19034 587.88703 DYNA INTERN> 93.42244 87.62236 0.00000 35.71878 33.44844 DYNA EXTERN> -174.70821 -469.33433 0.00000 -264.19537 0.00000 DYNA PRESS> 0.00000 -391.92469 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 -406.64505 237.72842 -644.37347 287.91909 DYNA PROP> 21.11047 -404.36054 244.79281 2.28452 -447.12699 DYNA INTERN> 83.39485 108.41272 0.00000 31.77861 42.76381 DYNA EXTERN> -172.25717 -471.12543 0.00000 -267.34086 0.00000 DYNA PRESS> 0.00000 298.08466 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64505 237.72842 -644.37347 287.91909 DYNA PROP> 21.11047 -404.76321 244.79281 1.88184 -447.12699 DYNA INTERN> 83.39485 108.41272 0.00000 31.77861 42.76381 DYNA EXTERN> -172.25717 -471.12543 0.00000 -267.34086 0.00000 DYNA PRESS> 0.00000 298.08466 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 -406.23707 246.42805 -652.66512 298.45544 DYNA PROP> 22.58270 -404.57492 254.18849 1.66215 493.68160 DYNA INTERN> 89.06096 110.99732 0.00000 26.47402 34.56664 DYNA EXTERN> -166.64189 -477.45741 0.00000 -269.66475 0.00000 DYNA PRESS> 0.00000 -329.12107 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 -407.24837 242.99159 -650.23996 294.29346 DYNA PROP> 21.40053 -404.37062 249.92463 2.87775 347.80998 DYNA INTERN> 90.35062 99.11262 0.00000 34.82782 30.99230 DYNA EXTERN> -161.24162 -474.64258 0.00000 -269.63912 0.00000 DYNA PRESS> 0.00000 -231.87332 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.81812 244.14042 -650.95854 295.68483 AVER PROP> 21.43017 -404.43642 251.28260 2.38170 260.86861 AVER INTERN> 84.49651 106.48665 0.00000 32.09940 36.52770 AVER EXTERN> -171.96257 -472.76542 0.00000 -265.84080 0.00000 AVER PRESS> 0.00000 -173.91240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2290.00000 0.36374 8.06118 8.27864 9.76311 FLUC PROP> 0.58343 0.11560 7.85530 0.37194 292.02549 FLUC INTERN> 6.45067 6.74622 0.00000 4.79998 3.80553 FLUC EXTERN> 6.51520 5.89109 0.00000 2.60254 0.00000 FLUC PRESS> 0.00000 194.68366 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.02358663E-04 1.02358663E-04 E AT STEP 0 : -404.48765 -404.48765 CORR. COEFFICIENT : 0.25560628 0.25560628 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.24837 242.99159 -650.23996 294.29346 DYNA PROP> 21.40053 -403.77393 249.92463 3.47444 347.80998 DYNA INTERN> 90.35062 99.11262 0.00000 34.82782 30.99230 DYNA EXTERN> -161.24162 -474.64258 0.00000 -269.63912 0.00000 DYNA PRESS> 0.00000 -231.87332 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 -407.07699 243.50843 -650.58541 294.91941 DYNA PROP> 21.23308 -404.38482 250.60836 2.69217 61.64871 DYNA INTERN> 82.65381 110.42250 0.00000 33.19362 37.19647 DYNA EXTERN> -173.45167 -473.10687 0.00000 -267.49327 0.00000 DYNA PRESS> 0.00000 -41.09914 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 -407.86441 269.09127 -676.95568 325.90345 DYNA PROP> 20.46762 -404.37049 275.40694 3.49392 83.08216 DYNA INTERN> 81.19982 83.38905 0.00000 28.83154 32.29351 DYNA EXTERN> -160.48167 -480.49693 0.00000 -261.69101 0.00000 DYNA PRESS> 0.00000 -55.38811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.86441 269.09127 -676.95568 325.90345 DYNA PROP> 20.46762 -404.85440 275.40694 3.01001 83.08216 DYNA INTERN> 81.19982 83.38905 0.00000 28.83154 32.29351 DYNA EXTERN> -160.48167 -480.49693 0.00000 -261.69101 0.00000 DYNA PRESS> 0.00000 -55.38811 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 -406.78532 249.69870 -656.48401 302.41661 DYNA PROP> 22.13177 -404.39054 256.91163 2.39478 108.79815 DYNA INTERN> 85.59745 107.44786 0.00000 33.80308 33.94952 DYNA EXTERN> -171.75230 -484.13993 0.00000 -261.38969 0.00000 DYNA PRESS> 0.00000 -72.53210 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 -407.08319 250.41295 -657.49615 303.28166 DYNA PROP> 20.60723 -404.30934 257.14632 2.77386 59.83238 DYNA INTERN> 76.88433 104.77076 0.00000 36.59531 37.95342 DYNA EXTERN> -180.95500 -468.75977 0.00000 -263.98519 0.00000 DYNA PRESS> 0.00000 -39.88825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08319 250.41295 -657.49615 303.28166 DYNA PROP> 20.60723 -402.84794 257.14632 4.23526 59.83238 DYNA INTERN> 76.88433 104.77076 0.00000 36.59531 37.95342 DYNA EXTERN> -180.95500 -468.75977 0.00000 -263.98519 0.00000 DYNA PRESS> 0.00000 -39.88825 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 -406.54245 243.85941 -650.40185 295.34449 DYNA PROP> 21.01379 -404.45443 250.79819 2.08801 531.81103 DYNA INTERN> 84.70941 106.59673 0.00000 34.51727 41.46370 DYNA EXTERN> -177.40104 -473.75339 0.00000 -266.53453 0.00000 DYNA PRESS> 0.00000 -354.54069 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 -406.94995 246.64655 -653.59650 298.72007 DYNA PROP> 21.07823 -404.43997 253.38320 2.50998 249.55987 DYNA INTERN> 84.96916 104.25980 0.00000 35.27971 42.10862 DYNA EXTERN> -164.83015 -489.70629 0.00000 -265.67735 0.00000 DYNA PRESS> 0.00000 -166.37325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.94995 246.64655 -653.59650 298.72007 DYNA PROP> 21.07823 -404.63334 253.38320 2.31661 249.55987 DYNA INTERN> 84.96916 104.25980 0.00000 35.27971 42.10862 DYNA EXTERN> -164.83015 -489.70629 0.00000 -265.67735 0.00000 DYNA PRESS> 0.00000 -166.37325 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 -406.83599 254.97777 -661.81376 308.81023 DYNA PROP> 20.64435 -404.47344 261.63603 2.36255 117.22570 DYNA INTERN> 73.82665 111.75891 0.00000 30.31887 36.30191 DYNA EXTERN> -170.92294 -475.81102 0.00000 -267.28614 0.00000 DYNA PRESS> 0.00000 -78.15047 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 -407.21827 249.50133 -656.71959 302.17757 DYNA PROP> 20.06633 -404.37803 255.65425 2.84023 111.76738 DYNA INTERN> 74.73263 113.56916 0.00000 24.78101 36.39868 DYNA EXTERN> -163.39406 -479.55633 0.00000 -263.25069 0.00000 DYNA PRESS> 0.00000 -74.51159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.21827 249.50133 -656.71959 302.17757 DYNA PROP> 20.06633 -404.28347 255.65425 2.93480 111.76738 DYNA INTERN> 74.73263 113.56916 0.00000 24.78101 36.39868 DYNA EXTERN> -163.39406 -479.55633 0.00000 -263.25069 0.00000 DYNA PRESS> 0.00000 -74.51159 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 -406.94432 238.02507 -644.96939 288.27838 DYNA PROP> 20.55729 -404.48716 244.60069 2.45716 305.09775 DYNA INTERN> 76.07401 108.73897 0.00000 31.97788 45.05553 DYNA EXTERN> -158.74432 -481.86215 0.00000 -266.20931 0.00000 DYNA PRESS> 0.00000 -203.39850 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 -407.28479 257.22389 -664.50867 311.53056 DYNA PROP> 20.04181 -404.66606 263.59009 2.61873 214.37433 DYNA INTERN> 71.13278 104.82710 0.00000 33.26153 38.30485 DYNA EXTERN> -164.41226 -477.42392 0.00000 -270.19873 0.00000 DYNA PRESS> 0.00000 -142.91622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.79002 245.65116 -652.44118 297.51453 AVER PROP> 21.14871 -404.46858 252.61561 2.32144 244.08177 AVER INTERN> 82.12234 107.53302 0.00000 33.47982 37.38607 AVER EXTERN> -170.55853 -476.47155 0.00000 -265.93234 0.00000 AVER PRESS> 0.00000 -162.72118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2292.00000 0.36397 8.29277 8.50521 10.04359 FLUC PROP> 0.70315 0.09623 8.08081 0.38678 271.62217 FLUC INTERN> 6.44672 6.77871 0.00000 4.40502 4.15659 FLUC EXTERN> 6.59104 5.92375 0.00000 2.71900 0.00000 FLUC PRESS> 0.00000 181.08144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.01715378E-04 -1.01715378E-04 E AT STEP 0 : -404.41767 -404.41767 CORR. COEFFICIENT : -0.30513679 -0.30513679 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.28479 257.22389 -664.50867 311.53056 DYNA PROP> 20.04181 -404.72826 263.59009 2.55653 214.37433 DYNA INTERN> 71.13278 104.82710 0.00000 33.26153 38.30485 DYNA EXTERN> -164.41226 -477.42392 0.00000 -270.19873 0.00000 DYNA PRESS> 0.00000 -142.91622 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 -406.98288 238.45421 -645.43709 288.79812 DYNA PROP> 20.88524 -404.59844 245.19031 2.38444 16.95884 DYNA INTERN> 78.34714 114.02378 0.00000 32.87025 34.66049 DYNA EXTERN> -174.02218 -460.87638 0.00000 -270.44019 0.00000 DYNA PRESS> 0.00000 -11.30589 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 -407.06371 245.75433 -652.81804 297.63948 DYNA PROP> 20.79297 -404.43753 252.26583 2.62617 106.31221 DYNA INTERN> 80.33435 110.60219 0.00000 32.54936 32.82433 DYNA EXTERN> -179.21669 -459.28643 0.00000 -270.62514 0.00000 DYNA PRESS> 0.00000 -70.87480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.06371 245.75433 -652.81804 297.63948 DYNA PROP> 20.79297 -404.00394 252.26583 3.05977 106.31221 DYNA INTERN> 80.33435 110.60219 0.00000 32.54936 32.82433 DYNA EXTERN> -179.21669 -459.28643 0.00000 -270.62514 0.00000 DYNA PRESS> 0.00000 -70.87480 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 -407.00146 248.95571 -655.95717 301.51676 DYNA PROP> 20.90274 -404.47811 255.57567 2.52335 254.44419 DYNA INTERN> 74.41109 99.17657 0.00000 31.32046 40.37940 DYNA EXTERN> -163.06888 -469.11504 0.00000 -269.06077 0.00000 DYNA PRESS> 0.00000 -169.62946 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 -406.18265 231.04953 -637.23217 279.83011 DYNA PROP> 22.09825 -404.37998 238.24635 1.80267 -205.12147 DYNA INTERN> 90.59336 94.18998 0.00000 43.10815 34.97599 DYNA EXTERN> -158.05626 -473.78811 0.00000 -268.25528 0.00000 DYNA PRESS> 0.00000 136.74764 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.18265 231.04953 -637.23217 279.83011 DYNA PROP> 22.09825 -402.36377 238.24635 3.81887 -205.12147 DYNA INTERN> 90.59336 94.18998 0.00000 43.10815 34.97599 DYNA EXTERN> -158.05626 -473.78811 0.00000 -268.25528 0.00000 DYNA PRESS> 0.00000 136.74764 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 -406.79803 252.51362 -659.31165 305.82583 DYNA PROP> 21.21174 -404.49635 259.32338 2.30167 201.50851 DYNA INTERN> 75.85066 101.83094 0.00000 36.26542 38.53447 DYNA EXTERN> -175.77168 -468.10348 0.00000 -267.91798 0.00000 DYNA PRESS> 0.00000 -134.33901 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 -406.55762 249.39802 -655.95564 302.05245 DYNA PROP> 21.38827 -404.51472 256.35472 2.04290 -211.74591 DYNA INTERN> 72.66662 102.69620 0.00000 35.08335 36.17816 DYNA EXTERN> -157.77495 -476.54728 0.00000 -268.25774 0.00000 DYNA PRESS> 0.00000 141.16394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.55762 249.39802 -655.95564 302.05245 DYNA PROP> 21.38827 -404.09185 256.35472 2.46577 -211.74591 DYNA INTERN> 72.66662 102.69620 0.00000 35.08335 36.17816 DYNA EXTERN> -157.77495 -476.54728 0.00000 -268.25774 0.00000 DYNA PRESS> 0.00000 141.16394 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 -406.97117 250.26413 -657.23531 303.10142 DYNA PROP> 20.93007 -404.43519 256.85958 2.53598 149.03813 DYNA INTERN> 84.19900 87.10033 0.00000 39.31567 32.91888 DYNA EXTERN> -157.36802 -476.88234 0.00000 -266.51882 0.00000 DYNA PRESS> 0.00000 -99.35875 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 -406.57819 248.34160 -654.91979 300.77299 DYNA PROP> 20.77901 -404.43059 255.29968 2.14760 217.48903 DYNA INTERN> 73.20711 112.63169 0.00000 34.67875 40.08530 DYNA EXTERN> -169.76338 -476.91050 0.00000 -268.84876 0.00000 DYNA PRESS> 0.00000 -144.99269 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.57819 248.34160 -654.91979 300.77299 DYNA PROP> 20.77901 -402.97259 255.29968 3.60560 217.48903 DYNA INTERN> 73.20711 112.63169 0.00000 34.67875 40.08530 DYNA EXTERN> -169.76338 -476.91050 0.00000 -268.84876 0.00000 DYNA PRESS> 0.00000 -144.99269 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 -406.81367 253.89174 -660.70541 307.49491 DYNA PROP> 20.86188 -404.45084 260.55602 2.36283 -33.71832 DYNA INTERN> 75.64326 98.80937 0.00000 37.32992 35.10048 DYNA EXTERN> -168.91368 -469.04861 0.00000 -269.62616 0.00000 DYNA PRESS> 0.00000 22.47888 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 -406.84166 243.52711 -650.36877 294.94204 DYNA PROP> 21.15975 -404.51063 250.43269 2.33104 313.28451 DYNA INTERN> 78.61479 107.87009 0.00000 39.30730 39.05889 DYNA EXTERN> -170.95802 -473.60367 0.00000 -270.65815 0.00000 DYNA PRESS> 0.00000 -208.85634 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.77450 243.84483 -650.61933 295.32683 AVER PROP> 21.04257 -404.50585 250.65302 2.26866 249.35325 AVER INTERN> 80.30890 105.71995 0.00000 35.35078 37.29751 AVER EXTERN> -167.83926 -471.70149 0.00000 -269.75573 0.00000 AVER PRESS> 0.00000 -166.23550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2294.00000 0.39083 8.55416 8.79744 10.36017 FLUC PROP> 0.64548 0.09950 8.32485 0.41552 274.56063 FLUC INTERN> 6.23456 6.85382 0.00000 4.52791 4.09150 FLUC EXTERN> 6.12698 6.33702 0.00000 1.54203 0.00000 FLUC PRESS> 0.00000 183.04042 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.01450474E-04 2.01450474E-04 E AT STEP 0 : -404.60667 -404.60667 CORR. COEFFICIENT : 0.58447822 0.58447822 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.84166 243.52711 -650.36877 294.94204 DYNA PROP> 21.15975 -405.34116 250.43269 1.50051 313.28451 DYNA INTERN> 78.61479 107.87009 0.00000 39.30730 39.05889 DYNA EXTERN> -170.95802 -473.60367 0.00000 -270.65815 0.00000 DYNA PRESS> 0.00000 -208.85634 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 -406.95664 241.03293 -647.98957 291.92127 DYNA PROP> 20.46293 -404.36597 247.61154 2.59067 148.88071 DYNA INTERN> 81.57594 104.48052 0.00000 36.67487 33.49732 DYNA EXTERN> -171.88721 -469.80682 0.00000 -262.52419 0.00000 DYNA PRESS> 0.00000 -99.25380 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 -406.24141 244.06282 -650.30423 295.59085 DYNA PROP> 21.37670 -404.13286 251.16978 2.10856 49.25566 DYNA INTERN> 78.82212 111.32790 0.00000 32.13501 34.32841 DYNA EXTERN> -173.29112 -469.22116 0.00000 -264.40538 0.00000 DYNA PRESS> 0.00000 -32.83711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24141 244.06282 -650.30423 295.59085 DYNA PROP> 21.37670 -403.35726 251.16978 2.88415 49.25566 DYNA INTERN> 78.82212 111.32790 0.00000 32.13501 34.32841 DYNA EXTERN> -173.29112 -469.22116 0.00000 -264.40538 0.00000 DYNA PRESS> 0.00000 -32.83711 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 -406.22700 246.35582 -652.58281 298.36796 DYNA PROP> 21.76131 -404.21861 253.37833 2.00839 126.70938 DYNA INTERN> 88.79295 100.52483 0.00000 30.18959 36.76219 DYNA EXTERN> -167.72220 -471.53050 0.00000 -269.59968 0.00000 DYNA PRESS> 0.00000 -84.47292 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 -406.81824 251.24999 -658.06823 304.29542 DYNA PROP> 20.87809 -404.11013 257.86842 2.70811 583.34653 DYNA INTERN> 87.41999 91.08942 0.00000 37.55906 32.67447 DYNA EXTERN> -161.73262 -477.74441 0.00000 -267.33415 0.00000 DYNA PRESS> 0.00000 -388.89769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.81824 251.24999 -658.06823 304.29542 DYNA PROP> 20.87809 -403.75811 257.86842 3.06013 583.34653 DYNA INTERN> 87.41999 91.08942 0.00000 37.55906 32.67447 DYNA EXTERN> -161.73262 -477.74441 0.00000 -267.33415 0.00000 DYNA PRESS> 0.00000 -388.89769 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 -406.55189 240.50729 -647.05918 291.28465 DYNA PROP> 21.09034 -404.31802 247.41699 2.23387 49.72755 DYNA INTERN> 76.29374 105.72232 0.00000 37.72667 39.60134 DYNA EXTERN> -172.72227 -463.78820 0.00000 -269.89277 0.00000 DYNA PRESS> 0.00000 -33.15170 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 -405.93871 232.99656 -638.93527 282.18822 DYNA PROP> 21.53045 -404.45521 240.58190 1.48349 -210.86263 DYNA INTERN> 76.79497 115.99580 0.00000 32.85847 36.96130 DYNA EXTERN> -159.44812 -476.95158 0.00000 -265.14612 0.00000 DYNA PRESS> 0.00000 140.57509 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93871 232.99656 -638.93527 282.18822 DYNA PROP> 21.53045 -401.63114 240.58190 4.30756 -210.86263 DYNA INTERN> 76.79497 115.99580 0.00000 32.85847 36.96130 DYNA EXTERN> -159.44812 -476.95158 0.00000 -265.14612 0.00000 DYNA PRESS> 0.00000 140.57509 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 -407.14818 241.73025 -648.87842 292.76581 DYNA PROP> 20.53677 -404.42635 248.27107 2.72183 333.28028 DYNA INTERN> 79.31049 111.90133 0.00000 38.38106 37.89627 DYNA EXTERN> -175.03323 -469.73573 0.00000 -271.59861 0.00000 DYNA PRESS> 0.00000 -222.18686 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 -406.66878 254.92217 -661.59095 308.74289 DYNA PROP> 21.22219 -404.48725 261.84723 2.18153 -277.95878 DYNA INTERN> 78.83243 108.51466 0.00000 22.15812 37.16101 DYNA EXTERN> -157.30113 -479.23727 0.00000 -271.71878 0.00000 DYNA PRESS> 0.00000 185.30585 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.66878 254.92217 -661.59095 308.74289 DYNA PROP> 21.22219 -401.81588 261.84723 4.85290 -277.95878 DYNA INTERN> 78.83243 108.51466 0.00000 22.15812 37.16101 DYNA EXTERN> -157.30113 -479.23727 0.00000 -271.71878 0.00000 DYNA PRESS> 0.00000 185.30585 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 -407.01964 254.05227 -661.07191 307.68933 DYNA PROP> 20.90778 -404.52148 260.72849 2.49816 212.35024 DYNA INTERN> 79.65486 108.40016 0.00000 33.54613 35.20879 DYNA EXTERN> -174.42633 -474.53211 0.00000 -268.92341 0.00000 DYNA PRESS> 0.00000 -141.56683 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 -406.50907 252.64230 -659.15137 305.98168 DYNA PROP> 21.88488 -404.38074 259.80124 2.12833 338.28015 DYNA INTERN> 82.52577 96.22930 0.00000 35.09937 32.70474 DYNA EXTERN> -173.27231 -462.70316 0.00000 -269.73509 0.00000 DYNA PRESS> 0.00000 -225.52010 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.66532 245.82640 -652.49172 297.72677 AVER PROP> 21.14710 -404.37122 252.70901 2.29410 252.95415 AVER INTERN> 81.15470 107.24780 0.00000 34.81482 35.54577 AVER EXTERN> -169.36037 -472.99411 0.00000 -268.90033 0.00000 AVER PRESS> 0.00000 -168.63610 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2296.00000 0.36641 8.59575 8.80990 10.41054 FLUC PROP> 0.53783 0.15107 8.40352 0.36275 261.33264 FLUC INTERN> 5.70291 6.29525 0.00000 4.25634 3.77405 FLUC EXTERN> 6.91078 6.24411 0.00000 2.77543 0.00000 FLUC PRESS> 0.00000 174.22176 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.09911577E-04 -3.09911577E-04 E AT STEP 0 : -404.21611 -404.21611 CORR. COEFFICIENT : -0.59221784 -0.59221784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50907 252.64230 -659.15137 305.98168 DYNA PROP> 21.88488 -404.65578 259.80124 1.85330 338.28015 DYNA INTERN> 82.52577 96.22930 0.00000 35.09937 32.70474 DYNA EXTERN> -173.27231 -462.70316 0.00000 -269.73509 0.00000 DYNA PRESS> 0.00000 -225.52010 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 -406.70094 239.81040 -646.51134 290.44063 DYNA PROP> 20.89087 -404.32118 246.62243 2.37976 330.40973 DYNA INTERN> 71.22150 115.34079 0.00000 37.50746 29.56368 DYNA EXTERN> -168.02120 -465.52450 0.00000 -266.59905 0.00000 DYNA PRESS> 0.00000 -220.27315 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 -405.95030 233.19501 -639.14531 282.42856 DYNA PROP> 21.98212 -404.21016 240.50478 1.74014 -39.85415 DYNA INTERN> 86.47160 114.22532 0.00000 36.82994 32.59484 DYNA EXTERN> -169.19620 -472.25220 0.00000 -267.81861 0.00000 DYNA PRESS> 0.00000 26.56943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.95030 233.19501 -639.14531 282.42856 DYNA PROP> 21.98212 -402.70816 240.50478 3.24214 -39.85415 DYNA INTERN> 86.47160 114.22532 0.00000 36.82994 32.59484 DYNA EXTERN> -169.19620 -472.25220 0.00000 -267.81861 0.00000 DYNA PRESS> 0.00000 26.56943 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 -405.97034 245.33266 -651.30300 297.12879 DYNA PROP> 22.16183 -404.24414 252.80469 1.72619 222.49715 DYNA INTERN> 84.27295 97.43657 0.00000 35.41531 37.03785 DYNA EXTERN> -160.07235 -479.01734 0.00000 -266.37599 0.00000 DYNA PRESS> 0.00000 -148.33143 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 -405.93170 224.75750 -630.68920 272.20967 DYNA PROP> 22.36720 -404.35946 232.36733 1.57224 -36.07541 DYNA INTERN> 90.42327 104.07389 0.00000 30.61610 43.74936 DYNA EXTERN> -168.11293 -463.68687 0.00000 -267.75202 0.00000 DYNA PRESS> 0.00000 24.05028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93170 224.75750 -630.68920 272.20967 DYNA PROP> 22.36720 -404.15618 232.36733 1.77552 -36.07541 DYNA INTERN> 90.42327 104.07389 0.00000 30.61610 43.74936 DYNA EXTERN> -168.11293 -463.68687 0.00000 -267.75202 0.00000 DYNA PRESS> 0.00000 24.05028 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 -406.64245 246.60545 -653.24790 298.67030 DYNA PROP> 21.34886 -404.35496 253.48876 2.28749 284.35431 DYNA INTERN> 88.13402 103.95284 0.00000 33.27903 30.22496 DYNA EXTERN> -167.56441 -474.12944 0.00000 -267.14490 0.00000 DYNA PRESS> 0.00000 -189.56954 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 -407.13233 256.99960 -664.13193 311.25892 DYNA PROP> 20.17928 -404.43084 263.39966 2.70149 398.99802 DYNA INTERN> 78.86488 105.01125 0.00000 29.58080 28.64073 DYNA EXTERN> -153.86974 -483.59396 0.00000 -268.76589 0.00000 DYNA PRESS> 0.00000 -265.99868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13233 256.99960 -664.13193 311.25892 DYNA PROP> 20.17928 -406.04771 263.39966 1.08462 398.99802 DYNA INTERN> 78.86488 105.01125 0.00000 29.58080 28.64073 DYNA EXTERN> -153.86974 -483.59396 0.00000 -268.76589 0.00000 DYNA PRESS> 0.00000 -265.99868 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 -406.44876 247.39646 -653.84522 299.62830 DYNA PROP> 21.87341 -404.38309 254.53379 2.06567 533.17021 DYNA INTERN> 83.14028 101.27563 0.00000 37.98297 35.03425 DYNA EXTERN> -164.67675 -475.48865 0.00000 -271.11294 0.00000 DYNA PRESS> 0.00000 -355.44681 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 -407.39536 248.78957 -656.18493 301.31554 DYNA PROP> 20.35386 -404.47470 255.24930 2.92066 256.87472 DYNA INTERN> 81.20319 100.98417 0.00000 36.83039 34.71465 DYNA EXTERN> -173.21220 -466.52212 0.00000 -270.18300 0.00000 DYNA PRESS> 0.00000 -171.24982 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.39536 248.78957 -656.18493 301.31554 DYNA PROP> 20.35386 -405.99186 255.24930 1.40350 256.87472 DYNA INTERN> 81.20319 100.98417 0.00000 36.83039 34.71465 DYNA EXTERN> -173.21220 -466.52212 0.00000 -270.18300 0.00000 DYNA PRESS> 0.00000 -171.24982 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 -406.36927 232.75644 -639.12570 281.89739 DYNA PROP> 21.68093 -404.39607 239.74474 1.97320 468.53055 DYNA INTERN> 95.50872 110.10865 0.00000 36.06463 36.17399 DYNA EXTERN> -174.78182 -476.01526 0.00000 -266.18462 0.00000 DYNA PRESS> 0.00000 -312.35370 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 -406.88925 235.65089 -642.54014 285.40294 DYNA PROP> 20.80182 -404.45326 242.22138 2.43599 -103.87144 DYNA INTERN> 79.57313 110.73235 0.00000 36.87393 36.62516 DYNA EXTERN> -164.62933 -474.85520 0.00000 -266.86018 0.00000 DYNA PRESS> 0.00000 69.24763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.63455 243.30616 -649.94071 294.67444 AVER PROP> 21.22687 -404.34000 250.18764 2.29454 249.49275 AVER INTERN> 83.71329 106.84774 0.00000 34.33063 34.62587 AVER EXTERN> -169.23720 -472.10530 0.00000 -268.11574 0.00000 AVER PRESS> 0.00000 -166.32850 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2298.00000 0.41615 8.65602 8.88612 10.48353 FLUC PROP> 0.67102 0.12655 8.42749 0.43707 265.11981 FLUC INTERN> 6.53928 7.03773 0.00000 3.68474 4.23120 FLUC EXTERN> 6.81842 7.73421 0.00000 1.89849 0.00000 FLUC PRESS> 0.00000 176.74654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.63040714E-04 -2.63040714E-04 E AT STEP 0 : -404.20835 -404.20835 CORR. COEFFICIENT : -0.60001447 -0.60001447 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.88925 235.65089 -642.54014 285.40294 DYNA PROP> 20.80182 -404.04088 242.22138 2.84836 -103.87144 DYNA INTERN> 79.57313 110.73235 0.00000 36.87393 36.62516 DYNA EXTERN> -164.62933 -474.85520 0.00000 -266.86018 0.00000 DYNA PRESS> 0.00000 69.24763 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 -406.55088 237.13859 -643.68947 287.20474 DYNA PROP> 21.23774 -404.31746 243.93639 2.23341 315.01963 DYNA INTERN> 93.04170 95.13922 0.00000 32.35664 29.89629 DYNA EXTERN> -168.12899 -455.99541 0.00000 -269.99893 0.00000 DYNA PRESS> 0.00000 -210.01308 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 -406.53966 255.55534 -662.09501 309.50974 DYNA PROP> 20.87329 -404.33362 262.25480 2.20604 8.99522 DYNA INTERN> 83.19608 95.47689 0.00000 35.56249 27.27800 DYNA EXTERN> -170.30815 -466.97762 0.00000 -266.32270 0.00000 DYNA PRESS> 0.00000 -5.99681 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.53966 255.55534 -662.09501 309.50974 DYNA PROP> 20.87329 -405.11114 262.25480 1.42852 8.99522 DYNA INTERN> 83.19608 95.47689 0.00000 35.56249 27.27800 DYNA EXTERN> -170.30815 -466.97762 0.00000 -266.32270 0.00000 DYNA PRESS> 0.00000 -5.99681 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 -407.54970 260.88429 -668.43400 315.96377 DYNA PROP> 19.33678 -404.08844 266.62911 3.46127 374.39654 DYNA INTERN> 67.63562 103.40149 0.00000 41.08605 30.45756 DYNA EXTERN> -179.12201 -463.66358 0.00000 -268.22913 0.00000 DYNA PRESS> 0.00000 -249.59769 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 -406.65808 251.05494 -657.71302 304.05919 DYNA PROP> 20.55376 -404.12527 257.65480 2.53281 520.78031 DYNA INTERN> 82.86712 99.28694 0.00000 30.33908 31.50452 DYNA EXTERN> -170.98712 -466.19552 0.00000 -264.52804 0.00000 DYNA PRESS> 0.00000 -347.18687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65808 251.05494 -657.71302 304.05919 DYNA PROP> 20.55376 -407.62031 257.65480 -0.96223 520.78031 DYNA INTERN> 82.86712 99.28694 0.00000 30.33908 31.50452 DYNA EXTERN> -170.98712 -466.19552 0.00000 -264.52804 0.00000 DYNA PRESS> 0.00000 -347.18687 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 -406.87891 252.44476 -659.32367 305.74244 DYNA PROP> 20.39571 -404.16892 258.84808 2.70998 182.28985 DYNA INTERN> 72.82326 104.34054 0.00000 29.26031 34.92646 DYNA EXTERN> -158.20011 -478.30267 0.00000 -264.17147 0.00000 DYNA PRESS> 0.00000 -121.52656 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 -407.26255 259.64616 -666.90871 314.46423 DYNA PROP> 20.11606 -404.41975 265.82487 2.84280 209.95198 DYNA INTERN> 77.50725 99.06387 0.00000 34.44191 32.89335 DYNA EXTERN> -151.11022 -489.65313 0.00000 -270.05173 0.00000 DYNA PRESS> 0.00000 -139.96799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26255 259.64616 -666.90871 314.46423 DYNA PROP> 20.11606 -406.70759 265.82487 0.55496 209.95198 DYNA INTERN> 77.50725 99.06387 0.00000 34.44191 32.89335 DYNA EXTERN> -151.11022 -489.65313 0.00000 -270.05173 0.00000 DYNA PRESS> 0.00000 -139.96799 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 -406.76256 244.23299 -650.99556 295.79695 DYNA PROP> 21.10255 -404.47960 251.03417 2.28296 -7.57088 DYNA INTERN> 83.25826 105.37901 0.00000 41.53504 32.94252 DYNA EXTERN> -164.12556 -482.30866 0.00000 -267.67617 0.00000 DYNA PRESS> 0.00000 5.04726 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 -406.54908 238.48400 -645.03308 288.83420 DYNA PROP> 22.06296 -404.56389 245.71128 1.98519 233.79588 DYNA INTERN> 93.39913 102.47049 0.00000 33.81233 37.58325 DYNA EXTERN> -179.94854 -459.47290 0.00000 -272.87684 0.00000 DYNA PRESS> 0.00000 -155.86392 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.54908 238.48400 -645.03308 288.83420 DYNA PROP> 22.06296 -402.97264 245.71128 3.57643 233.79588 DYNA INTERN> 93.39913 102.47049 0.00000 33.81233 37.58325 DYNA EXTERN> -179.94854 -459.47290 0.00000 -272.87684 0.00000 DYNA PRESS> 0.00000 -155.86392 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 -406.99279 255.96690 -662.95969 310.00819 DYNA PROP> 20.83845 -404.49459 262.70803 2.49819 -105.02671 DYNA INTERN> 76.74998 94.39057 0.00000 32.17985 34.35545 DYNA EXTERN> -159.40292 -472.07162 0.00000 -269.16100 0.00000 DYNA PRESS> 0.00000 70.01781 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 -406.61970 253.38292 -660.00262 306.87867 DYNA PROP> 21.42741 -404.25467 260.47870 2.36502 560.25035 DYNA INTERN> 73.08654 100.15355 0.00000 42.34869 30.95081 DYNA EXTERN> -174.40352 -461.36071 0.00000 -270.77796 0.00000 DYNA PRESS> 0.00000 -373.50024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.61101 244.19596 -650.80697 295.75210 AVER PROP> 21.12222 -404.34088 251.00718 2.27012 251.83829 AVER INTERN> 80.73323 102.49748 0.00000 35.12304 35.52949 AVER EXTERN> -166.92384 -469.54129 0.00000 -268.22506 0.00000 AVER PRESS> 0.00000 -167.89220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2300.00000 0.40948 8.41937 8.69407 10.19692 FLUC PROP> 0.65237 0.15355 8.19469 0.41556 229.97055 FLUC INTERN> 5.95274 6.36316 0.00000 4.04546 4.00576 FLUC EXTERN> 7.53932 8.64887 0.00000 2.44342 0.00000 FLUC PRESS> 0.00000 153.31370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24099528E-04 -2.24099528E-04 E AT STEP 0 : -404.22872 -404.22872 CORR. COEFFICIENT : -0.42130728 -0.42130728 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.61970 253.38292 -660.00262 306.87867 DYNA PROP> 21.42741 -403.66027 260.47870 2.95943 560.25035 DYNA INTERN> 73.08654 100.15355 0.00000 42.34869 30.95081 DYNA EXTERN> -174.40352 -461.36071 0.00000 -270.77796 0.00000 DYNA PRESS> 0.00000 -373.50024 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 -407.26334 246.82652 -654.08986 298.93804 DYNA PROP> 20.46366 -404.15230 253.27372 3.11104 269.25107 DYNA INTERN> 74.01294 102.91242 0.00000 43.82759 27.84001 DYNA EXTERN> -173.81332 -457.81069 0.00000 -271.05881 0.00000 DYNA PRESS> 0.00000 -179.50071 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 -406.24560 237.88572 -644.13132 288.10960 DYNA PROP> 21.93621 -404.19347 245.24196 2.05213 396.43929 DYNA INTERN> 90.47602 95.46805 0.00000 33.51530 31.35696 DYNA EXTERN> -163.90334 -461.43333 0.00000 -269.61098 0.00000 DYNA PRESS> 0.00000 -264.29286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24560 237.88572 -644.13132 288.10960 DYNA PROP> 21.93621 -404.28808 245.24196 1.95753 396.43929 DYNA INTERN> 90.47602 95.46805 0.00000 33.51530 31.35696 DYNA EXTERN> -163.90334 -461.43333 0.00000 -269.61098 0.00000 DYNA PRESS> 0.00000 -264.29286 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 -405.87039 242.02731 -647.89770 293.12559 DYNA PROP> 22.05685 -404.12012 249.45813 1.75026 69.74162 DYNA INTERN> 77.88428 113.41039 0.00000 29.00416 32.90535 DYNA EXTERN> -157.07833 -478.52284 0.00000 -265.50070 0.00000 DYNA PRESS> 0.00000 -46.49442 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 -406.16698 229.37294 -635.53992 277.79955 DYNA PROP> 21.81945 -404.17366 236.62752 1.99333 -39.46426 DYNA INTERN> 90.41801 101.43013 0.00000 32.24672 39.24562 DYNA EXTERN> -163.53246 -470.22770 0.00000 -265.12023 0.00000 DYNA PRESS> 0.00000 26.30951 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.16698 229.37294 -635.53992 277.79955 DYNA PROP> 21.81945 -404.01407 236.62752 2.15291 -39.46426 DYNA INTERN> 90.41801 101.43013 0.00000 32.24672 39.24562 DYNA EXTERN> -163.53246 -470.22770 0.00000 -265.12023 0.00000 DYNA PRESS> 0.00000 26.30951 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 -406.33718 242.77697 -649.11415 294.03352 DYNA PROP> 21.50332 -404.24320 249.83995 2.09399 445.45255 DYNA INTERN> 88.47637 98.52194 0.00000 41.78420 34.00728 DYNA EXTERN> -172.99378 -468.83663 0.00000 -270.07353 0.00000 DYNA PRESS> 0.00000 -296.96837 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 -406.48250 242.69983 -649.18233 293.94010 DYNA PROP> 21.93358 -404.37963 249.93045 2.10286 244.95221 DYNA INTERN> 83.08710 111.14216 0.00000 30.60511 35.84595 DYNA EXTERN> -167.00921 -470.19954 0.00000 -272.65390 0.00000 DYNA PRESS> 0.00000 -163.30148 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.48250 242.69983 -649.18233 293.94010 DYNA PROP> 21.93358 -402.18711 249.93045 4.29539 244.95221 DYNA INTERN> 83.08710 111.14216 0.00000 30.60511 35.84595 DYNA EXTERN> -167.00921 -470.19954 0.00000 -272.65390 0.00000 DYNA PRESS> 0.00000 -163.30148 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 -406.72412 241.74918 -648.47329 292.78874 DYNA PROP> 21.27971 -404.35970 248.87815 2.36441 17.67319 DYNA INTERN> 83.67459 103.03415 0.00000 36.83928 38.30033 DYNA EXTERN> -161.51185 -477.14595 0.00000 -271.66384 0.00000 DYNA PRESS> 0.00000 -11.78213 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 -406.74780 242.38947 -649.13727 293.56421 DYNA PROP> 21.07652 -404.36755 249.44167 2.38025 -325.59720 DYNA INTERN> 83.43378 101.64381 0.00000 32.57995 31.77545 DYNA EXTERN> -161.86377 -469.41519 0.00000 -267.29129 0.00000 DYNA PRESS> 0.00000 217.06480 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.74780 242.38947 -649.13727 293.56421 DYNA PROP> 21.07652 -406.06848 249.44167 0.67932 -325.59720 DYNA INTERN> 83.43378 101.64381 0.00000 32.57995 31.77545 DYNA EXTERN> -161.86377 -469.41519 0.00000 -267.29129 0.00000 DYNA PRESS> 0.00000 217.06480 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 -406.97767 243.92983 -650.90750 295.42978 DYNA PROP> 20.80790 -404.35268 250.67260 2.62499 617.17152 DYNA INTERN> 81.56598 109.26178 0.00000 36.88784 32.46061 DYNA EXTERN> -165.29696 -473.54009 0.00000 -272.24665 0.00000 DYNA PRESS> 0.00000 -411.44768 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 -406.27041 239.11139 -645.38181 289.59405 DYNA PROP> 22.20579 -404.19688 246.40322 2.07354 49.08208 DYNA INTERN> 83.44777 116.48726 0.00000 30.78913 32.80601 DYNA EXTERN> -161.52322 -479.63878 0.00000 -267.74998 0.00000 DYNA PRESS> 0.00000 -32.72139 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.60100 242.29711 -648.89811 293.45235 AVER PROP> 21.47108 -404.25584 249.33100 2.34516 253.33443 AVER INTERN> 82.75942 103.09597 0.00000 36.19352 33.77963 AVER EXTERN> -165.62340 -469.47067 0.00000 -269.63258 0.00000 AVER PRESS> 0.00000 -168.88962 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2302.00000 0.39031 8.13151 8.39221 9.84828 FLUC PROP> 0.62689 0.13192 7.87952 0.39982 273.86246 FLUC INTERN> 6.56177 6.99026 0.00000 4.79616 4.01837 FLUC EXTERN> 5.96822 6.53638 0.00000 2.46193 0.00000 FLUC PRESS> 0.00000 182.57497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.78810462E-04 -2.78810462E-04 E AT STEP 0 : -404.11630 -404.11630 CORR. COEFFICIENT : -0.61008751 -0.61008751 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27041 239.11139 -645.38181 289.59405 DYNA PROP> 22.20579 -401.11136 246.40322 5.15905 49.08208 DYNA INTERN> 83.44777 116.48726 0.00000 30.78913 32.80601 DYNA EXTERN> -161.52322 -479.63878 0.00000 -267.74998 0.00000 DYNA PRESS> 0.00000 -32.72139 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 -406.77604 246.39858 -653.17461 298.41974 DYNA PROP> 21.39521 -404.29917 253.10786 2.47687 863.84083 DYNA INTERN> 87.55920 110.56490 0.00000 34.62118 27.90245 DYNA EXTERN> -166.74105 -478.79854 0.00000 -268.28276 0.00000 DYNA PRESS> 0.00000 -575.89389 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 -406.62134 245.89832 -652.51966 297.81387 DYNA PROP> 21.15426 -404.16928 252.80694 2.45206 -172.09468 DYNA INTERN> 70.05266 119.28855 0.00000 32.39360 32.02891 DYNA EXTERN> -153.10443 -487.16531 0.00000 -266.01364 0.00000 DYNA PRESS> 0.00000 114.72979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.62134 245.89832 -652.51966 297.81387 DYNA PROP> 21.15426 -405.70393 252.80694 0.91741 -172.09468 DYNA INTERN> 70.05266 119.28855 0.00000 32.39360 32.02891 DYNA EXTERN> -153.10443 -487.16531 0.00000 -266.01364 0.00000 DYNA PRESS> 0.00000 114.72979 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 -406.95239 247.63818 -654.59056 299.92106 DYNA PROP> 20.14332 -404.13280 254.18800 2.81958 265.42731 DYNA INTERN> 75.81528 97.00391 0.00000 31.06649 44.60239 DYNA EXTERN> -168.15196 -466.82803 0.00000 -268.09864 0.00000 DYNA PRESS> 0.00000 -176.95154 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 -405.86072 225.11987 -630.98058 272.64855 DYNA PROP> 22.39850 -404.25166 232.63548 1.60905 -55.41781 DYNA INTERN> 85.76151 113.48599 0.00000 29.55411 41.81098 DYNA EXTERN> -162.57197 -467.34812 0.00000 -271.67307 0.00000 DYNA PRESS> 0.00000 36.94521 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.86072 225.11987 -630.98058 272.64855 DYNA PROP> 22.39850 -403.90484 232.63548 1.95587 -55.41781 DYNA INTERN> 85.76151 113.48599 0.00000 29.55411 41.81098 DYNA EXTERN> -162.57197 -467.34812 0.00000 -271.67307 0.00000 DYNA PRESS> 0.00000 36.94521 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 -406.64608 229.22457 -635.87065 277.61986 DYNA PROP> 21.03927 -404.15355 236.01345 2.49253 308.11110 DYNA INTERN> 76.54841 111.21725 0.00000 42.30301 37.46630 DYNA EXTERN> -172.03355 -459.61513 0.00000 -271.75695 0.00000 DYNA PRESS> 0.00000 -205.40740 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 -406.97211 252.94923 -659.92134 306.35342 DYNA PROP> 20.47469 -404.24782 259.46135 2.72429 417.01888 DYNA INTERN> 73.86541 103.26189 0.00000 42.22056 36.02871 DYNA EXTERN> -171.87095 -471.56416 0.00000 -271.86281 0.00000 DYNA PRESS> 0.00000 -278.01259 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.97211 252.94923 -659.92134 306.35342 DYNA PROP> 20.47469 -407.51108 259.46135 -0.53898 417.01888 DYNA INTERN> 73.86541 103.26189 0.00000 42.22056 36.02871 DYNA EXTERN> -171.87095 -471.56416 0.00000 -271.86281 0.00000 DYNA PRESS> 0.00000 -278.01259 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 -406.23807 238.06286 -644.30093 288.32414 DYNA PROP> 22.26238 -404.41419 245.54816 1.82388 525.02528 DYNA INTERN> 88.02531 101.34316 0.00000 37.48113 28.27895 DYNA EXTERN> -161.58714 -469.78410 0.00000 -268.05825 0.00000 DYNA PRESS> 0.00000 -350.01686 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 -406.68868 244.09528 -650.78395 295.63016 DYNA PROP> 21.59901 -404.39224 251.19407 2.29644 106.36645 DYNA INTERN> 76.66967 97.38810 0.00000 34.77514 38.59277 DYNA EXTERN> -152.58618 -474.03333 0.00000 -271.59012 0.00000 DYNA PRESS> 0.00000 -70.91097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03824 OLD TEMPERATURE - 295.6302 NEW TEMPERATURE - 318.6722 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.4936579 VELOCITY : -8.48505076E-14 4.46278554E-14 -8.62254472E-03 ANGULAR MOMENTUM : -216.68289 -140.09559 -2.85138993E-11 KINETIC ENERGY : 0.13074760 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.85926 262.92469 -650.78395 318.43496 DYNA PROP> 21.59901 -385.49307 270.02712 2.36619 108.58817 DYNA INTERN> 76.66967 97.38810 0.00000 34.77514 38.59277 DYNA EXTERN> -152.58618 -474.03333 0.00000 -271.59012 0.00000 DYNA PRESS> 0.00000 -72.39211 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 -387.57503 253.85262 -641.42765 307.44754 DYNA PROP> 20.89358 -385.21203 260.95270 2.36299 446.07839 DYNA INTERN> 83.32737 109.84541 0.00000 39.48836 36.17678 DYNA EXTERN> -168.11391 -474.06879 0.00000 -268.08286 0.00000 DYNA PRESS> 0.00000 -297.38559 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 -386.78603 267.42089 -654.20692 323.88041 DYNA PROP> 21.79007 -384.93550 275.15369 1.85053 271.07809 DYNA INTERN> 75.83434 110.38724 0.00000 27.26441 33.48480 DYNA EXTERN> -160.41115 -473.54872 0.00000 -267.21783 0.00000 DYNA PRESS> 0.00000 -180.71873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.74824 242.34706 -645.09531 293.51285 AVER PROP> 21.39948 -400.41561 249.34685 2.33263 258.97779 AVER INTERN> 81.33823 106.47256 0.00000 35.91263 35.78007 AVER EXTERN> -163.49772 -471.73485 0.00000 -269.36622 0.00000 AVER PRESS> 0.00000 -172.65186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2304.00000 7.62214 9.45990 10.09250 11.45713 FLUC PROP> 0.64748 7.64041 9.29714 0.39868 250.71404 FLUC INTERN> 6.16958 7.78453 0.00000 4.68060 4.07278 FLUC EXTERN> 6.78809 7.39201 0.00000 1.78676 0.00000 FLUC PRESS> 0.00000 167.14270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82680733E-02 1.82680733E-02 E AT STEP 0 : -409.55878 -409.55878 CORR. COEFFICIENT : 0.69021615 0.69021615 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -386.78603 267.42089 -654.20692 323.88041 DYNA PROP> 21.79007 -382.23993 275.15369 4.54611 271.07809 DYNA INTERN> 75.83434 110.38724 0.00000 27.26441 33.48480 DYNA EXTERN> -160.41115 -473.54872 0.00000 -267.21783 0.00000 DYNA PRESS> 0.00000 -180.71873 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 -387.63085 244.04565 -631.67650 295.57005 DYNA PROP> 20.97806 -384.67278 250.84525 2.95807 80.34528 DYNA INTERN> 79.03337 108.85981 0.00000 37.72537 35.07517 DYNA EXTERN> -172.81468 -452.03644 0.00000 -267.51910 0.00000 DYNA PRESS> 0.00000 -53.56352 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 -387.20029 250.90642 -638.10672 303.87931 DYNA PROP> 21.87336 -384.69983 258.15717 2.50046 209.50813 DYNA INTERN> 89.61296 102.15982 0.00000 32.16910 39.47969 DYNA EXTERN> -154.87034 -483.24282 0.00000 -263.41513 0.00000 DYNA PRESS> 0.00000 -139.67209 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.20029 250.90642 -638.10672 303.87931 DYNA PROP> 21.87336 -385.79637 258.15717 1.40392 209.50813 DYNA INTERN> 89.61296 102.15982 0.00000 32.16910 39.47969 DYNA EXTERN> -154.87034 -483.24282 0.00000 -263.41513 0.00000 DYNA PRESS> 0.00000 -139.67209 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 -387.78006 260.52172 -648.30179 315.52465 DYNA PROP> 21.67194 -384.87431 267.55640 2.90575 91.76224 DYNA INTERN> 81.71490 100.31825 0.00000 35.22526 45.14350 DYNA EXTERN> -173.49108 -470.57432 0.00000 -266.63828 0.00000 DYNA PRESS> 0.00000 -61.17482 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 -387.75233 258.65286 -646.40520 313.26123 DYNA PROP> 21.57631 -384.96078 265.66185 2.79155 523.39384 DYNA INTERN> 91.85432 107.37905 0.00000 30.34380 33.38060 DYNA EXTERN> -170.63100 -473.69984 0.00000 -265.03214 0.00000 DYNA PRESS> 0.00000 -348.92923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98189 OLD TEMPERATURE - 313.2612 NEW TEMPERATURE - 302.0205 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.4737527 VELOCITY : 1.24012106E-14 7.50136274E-15 3.38033379E-03 ANGULAR MOMENTUM : -176.07787 -6.6063739 -2.14845744E-10 KINETIC ENERGY : 2.00947211E-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> 1152400 2304.80000 -397.09306 249.31214 -646.40520 301.94843 DYNA PROP> 21.57631 -394.75885 256.31960 2.33421 522.50422 DYNA INTERN> 91.85432 107.37905 0.00000 30.34380 33.38060 DYNA EXTERN> -170.63100 -473.69984 0.00000 -265.03214 0.00000 DYNA PRESS> 0.00000 -348.33615 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 -397.29036 246.74521 -644.03556 298.83956 DYNA PROP> 21.09366 -394.56552 253.39669 2.72484 377.90318 DYNA INTERN> 79.93522 110.20536 0.00000 33.34842 38.10285 DYNA EXTERN> -156.77714 -481.62607 0.00000 -267.22419 0.00000 DYNA PRESS> 0.00000 -251.93545 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 -396.67239 253.43640 -650.10878 306.94343 DYNA PROP> 22.05880 -394.63058 260.80632 2.04180 -139.52586 DYNA INTERN> 73.59949 105.41085 0.00000 36.17415 40.08339 DYNA EXTERN> -153.26403 -483.07572 0.00000 -269.03691 0.00000 DYNA PRESS> 0.00000 93.01724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.67239 253.43640 -650.10878 306.94343 DYNA PROP> 22.05880 -396.10040 260.80632 0.57199 -139.52586 DYNA INTERN> 73.59949 105.41085 0.00000 36.17415 40.08339 DYNA EXTERN> -153.26403 -483.07572 0.00000 -269.03691 0.00000 DYNA PRESS> 0.00000 93.01724 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 -397.61197 263.98500 -661.59696 319.71912 DYNA PROP> 20.41101 -394.43383 270.36760 3.17814 564.01007 DYNA INTERN> 73.81766 101.96034 0.00000 33.43475 29.59659 DYNA EXTERN> -168.88084 -460.21818 0.00000 -271.30727 0.00000 DYNA PRESS> 0.00000 -376.00671 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 -397.09237 250.26490 -647.35727 303.10235 DYNA PROP> 21.52140 -394.47824 257.38500 2.61413 630.73164 DYNA INTERN> 86.12433 107.63312 0.00000 29.05254 35.67302 DYNA EXTERN> -161.02004 -474.11703 0.00000 -270.70323 0.00000 DYNA PRESS> 0.00000 -420.48776 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.09237 250.26490 -647.35727 303.10235 DYNA PROP> 21.52140 -393.16378 257.38500 3.92860 630.73164 DYNA INTERN> 86.12433 107.63312 0.00000 29.05254 35.67302 DYNA EXTERN> -161.02004 -474.11703 0.00000 -270.70323 0.00000 DYNA PRESS> 0.00000 -420.48776 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 -397.05812 234.58854 -631.64666 284.11630 DYNA PROP> 21.55949 -394.51309 241.68552 2.54503 298.88437 DYNA INTERN> 81.27265 113.17659 0.00000 32.30369 40.23586 DYNA EXTERN> -163.83355 -461.95905 0.00000 -272.84285 0.00000 DYNA PRESS> 0.00000 -199.25625 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 -396.54322 235.82861 -632.37183 285.61818 DYNA PROP> 22.22639 -394.60922 243.34892 1.93400 584.62279 DYNA INTERN> 77.92868 122.68115 0.00000 32.98572 37.39804 DYNA EXTERN> -162.56567 -464.47503 0.00000 -276.32471 0.00000 DYNA PRESS> 0.00000 -389.74852 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -393.04770 247.35841 -640.40611 299.58222 AVER PROP> 21.64023 -390.63707 254.59228 2.41063 246.74921 AVER INTERN> 82.53449 108.70106 0.00000 34.11840 36.29179 AVER EXTERN> -160.95478 -472.57327 0.00000 -268.52379 0.00000 AVER PRESS> 0.00000 -164.49947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2306.00000 4.74974 9.60665 9.85701 11.63486 FLUC PROP> 0.71587 4.76424 9.41604 0.44631 260.03138 FLUC INTERN> 6.68714 6.53389 0.00000 4.37893 4.56530 FLUC EXTERN> 6.51675 7.21826 0.00000 3.32292 0.00000 FLUC PRESS> 0.00000 173.35426 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.40242267E-02 -1.40242267E-02 E AT STEP 0 : -383.61794 -383.61794 CORR. COEFFICIENT : -0.84975639 -0.84975639 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.54322 235.82861 -632.37183 285.61818 DYNA PROP> 22.22639 -394.62887 243.34892 1.91435 584.62279 DYNA INTERN> 77.92868 122.68115 0.00000 32.98572 37.39804 DYNA EXTERN> -162.56567 -464.47503 0.00000 -276.32471 0.00000 DYNA PRESS> 0.00000 -389.74852 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 -396.76845 242.83349 -639.60194 294.10197 DYNA PROP> 21.91905 -394.44056 250.20324 2.32789 363.24676 DYNA INTERN> 85.42257 104.81370 0.00000 30.16784 43.39246 DYNA EXTERN> -160.80380 -472.34971 0.00000 -270.24499 0.00000 DYNA PRESS> 0.00000 -242.16451 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 -396.80141 242.47575 -639.27715 293.66871 DYNA PROP> 21.35084 -394.19524 249.53525 2.60616 -427.23920 DYNA INTERN> 80.05477 111.95610 0.00000 39.09474 36.54120 DYNA EXTERN> -166.85225 -471.94430 0.00000 -268.12741 0.00000 DYNA PRESS> 0.00000 284.82614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.80141 242.47575 -639.27715 293.66871 DYNA PROP> 21.35084 -396.29980 249.53525 0.50160 -427.23920 DYNA INTERN> 80.05477 111.95610 0.00000 39.09474 36.54120 DYNA EXTERN> -166.85225 -471.94430 0.00000 -268.12741 0.00000 DYNA PRESS> 0.00000 284.82614 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 -396.20184 240.76184 -636.96368 291.59295 DYNA PROP> 21.52120 -394.27920 248.18608 1.92264 240.48734 DYNA INTERN> 80.23975 110.98695 0.00000 34.78403 40.61864 DYNA EXTERN> -171.25849 -461.89993 0.00000 -270.43463 0.00000 DYNA PRESS> 0.00000 -160.32489 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 -397.18509 246.48695 -643.67204 298.52678 DYNA PROP> 20.68818 -394.50876 253.26458 2.67633 96.34643 DYNA INTERN> 75.72407 113.31700 0.00000 40.99157 33.76203 DYNA EXTERN> -160.81618 -476.76994 0.00000 -269.88058 0.00000 DYNA PRESS> 0.00000 -64.23095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.18509 246.48695 -643.67204 298.52678 DYNA PROP> 20.68818 -395.17437 253.26458 2.01072 96.34643 DYNA INTERN> 75.72407 113.31700 0.00000 40.99157 33.76203 DYNA EXTERN> -160.81618 -476.76994 0.00000 -269.88058 0.00000 DYNA PRESS> 0.00000 -64.23095 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 -396.46547 238.17060 -634.63607 288.45462 DYNA PROP> 21.22523 -394.36231 245.41156 2.10316 19.01876 DYNA INTERN> 73.45761 108.84252 0.00000 39.66220 46.29157 DYNA EXTERN> -163.58424 -471.05550 0.00000 -268.25022 0.00000 DYNA PRESS> 0.00000 -12.67917 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 -396.42522 254.55869 -650.98391 308.30267 DYNA PROP> 21.90156 -394.43811 262.09150 1.98711 705.74520 DYNA INTERN> 89.69337 100.08812 0.00000 40.64890 31.43058 DYNA EXTERN> -173.01160 -472.92646 0.00000 -266.90682 0.00000 DYNA PRESS> 0.00000 -470.49680 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.42522 254.55869 -650.98391 308.30267 DYNA PROP> 21.90156 -394.33468 262.09150 2.09054 705.74520 DYNA INTERN> 89.69337 100.08812 0.00000 40.64890 31.43058 DYNA EXTERN> -173.01160 -472.92646 0.00000 -266.90682 0.00000 DYNA PRESS> 0.00000 -470.49680 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 -396.35164 243.80744 -640.15908 295.28155 DYNA PROP> 21.99138 -394.26125 251.30290 2.09039 392.95863 DYNA INTERN> 84.17413 108.40972 0.00000 34.47631 35.22721 DYNA EXTERN> -176.53890 -462.77522 0.00000 -263.13235 0.00000 DYNA PRESS> 0.00000 -261.97242 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 -397.00766 244.96364 -641.97130 296.68185 DYNA PROP> 20.17770 -394.05563 251.70479 2.95203 310.42043 DYNA INTERN> 70.93025 112.95269 0.00000 45.74838 35.41582 DYNA EXTERN> -172.58170 -472.95388 0.00000 -261.48286 0.00000 DYNA PRESS> 0.00000 -206.94695 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.00766 244.96364 -641.97130 296.68185 DYNA PROP> 20.17770 -395.00257 251.70479 2.00509 310.42043 DYNA INTERN> 70.93025 112.95269 0.00000 45.74838 35.41582 DYNA EXTERN> -172.58170 -472.95388 0.00000 -261.48286 0.00000 DYNA PRESS> 0.00000 -206.94695 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 -396.59352 238.48178 -635.07531 288.83151 DYNA PROP> 21.52190 -394.32590 245.84830 2.26762 254.22289 DYNA INTERN> 76.18188 111.73475 0.00000 32.75799 36.84090 DYNA EXTERN> -164.98758 -462.27468 0.00000 -265.32857 0.00000 DYNA PRESS> 0.00000 -169.48193 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 -397.43444 259.94951 -657.38395 314.83163 DYNA PROP> 20.33386 -394.16432 266.36245 3.27013 286.73818 DYNA INTERN> 80.24872 100.76459 0.00000 43.03518 32.04389 DYNA EXTERN> -179.51717 -470.55365 0.00000 -263.40551 0.00000 DYNA PRESS> 0.00000 -191.15878 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.70776 244.60630 -641.31406 296.24908 AVER PROP> 21.33257 -394.32152 251.76350 2.38624 245.27573 AVER INTERN> 81.32364 107.82152 0.00000 36.26524 36.40519 AVER EXTERN> -166.19291 -469.68659 0.00000 -267.25016 0.00000 AVER PRESS> 0.00000 -163.51715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2308.00000 0.35341 7.71343 7.94155 9.34193 FLUC PROP> 0.56180 0.11535 7.49738 0.36922 232.04024 FLUC INTERN> 6.05059 6.19007 0.00000 5.48765 3.84240 FLUC EXTERN> 6.44090 5.26003 0.00000 3.66886 0.00000 FLUC PRESS> 0.00000 154.69349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.00996202E-04 2.00996202E-04 E AT STEP 0 : -394.42212 -394.42212 CORR. COEFFICIENT : 0.50300831 0.50300831 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.43444 259.94951 -657.38395 314.83163 DYNA PROP> 20.33386 -396.37777 266.36245 1.05667 286.73818 DYNA INTERN> 80.24872 100.76459 0.00000 43.03518 32.04389 DYNA EXTERN> -179.51717 -470.55365 0.00000 -263.40551 0.00000 DYNA PRESS> 0.00000 -191.15878 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 -396.62382 231.01509 -627.63891 279.78840 DYNA PROP> 21.26215 -394.28035 238.15469 2.34348 4.24370 DYNA INTERN> 79.85368 118.22559 0.00000 42.79785 37.34213 DYNA EXTERN> -167.88198 -473.33538 0.00000 -264.64080 0.00000 DYNA PRESS> 0.00000 -2.82914 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 -396.49129 244.24676 -640.73805 295.81362 DYNA PROP> 21.47166 -394.12329 251.33653 2.36800 -1.18038 DYNA INTERN> 79.07829 108.82781 0.00000 37.66882 38.63896 DYNA EXTERN> -168.10888 -473.48613 0.00000 -263.35693 0.00000 DYNA PRESS> 0.00000 0.78692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.49129 244.24676 -640.73805 295.81362 DYNA PROP> 21.47166 -392.88537 251.33653 3.60592 -1.18038 DYNA INTERN> 79.07829 108.82781 0.00000 37.66882 38.63896 DYNA EXTERN> -168.10888 -473.48613 0.00000 -263.35693 0.00000 DYNA PRESS> 0.00000 0.78692 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 -396.98314 251.86074 -648.84389 305.03511 DYNA PROP> 20.95484 -394.23847 258.66261 2.74467 312.06807 DYNA INTERN> 72.45691 110.18459 0.00000 41.42500 33.44016 DYNA EXTERN> -170.16104 -471.48860 0.00000 -264.70091 0.00000 DYNA PRESS> 0.00000 -208.04538 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 -397.41858 262.74124 -660.15981 318.21277 DYNA PROP> 20.38145 -394.29927 269.00871 3.11931 -144.44690 DYNA INTERN> 76.68977 94.66299 0.00000 34.39906 30.89131 DYNA EXTERN> -164.82989 -463.82014 0.00000 -268.15290 0.00000 DYNA PRESS> 0.00000 96.29793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.41858 262.74124 -660.15981 318.21277 DYNA PROP> 20.38145 -393.20030 269.00871 4.21827 -144.44690 DYNA INTERN> 76.68977 94.66299 0.00000 34.39906 30.89131 DYNA EXTERN> -164.82989 -463.82014 0.00000 -268.15290 0.00000 DYNA PRESS> 0.00000 96.29793 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 -396.70938 253.06307 -649.77245 306.49129 DYNA PROP> 21.36603 -394.43111 260.04794 2.27827 266.06244 DYNA INTERN> 77.18944 91.48700 0.00000 32.24686 41.94206 DYNA EXTERN> -156.08387 -466.32825 0.00000 -270.22570 0.00000 DYNA PRESS> 0.00000 -177.37496 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 -396.63974 254.22593 -650.86568 307.89966 DYNA PROP> 21.23469 -394.12815 261.08811 2.51160 479.04253 DYNA INTERN> 73.69415 106.77103 0.00000 35.90397 41.88505 DYNA EXTERN> -175.39644 -467.09254 0.00000 -266.63089 0.00000 DYNA PRESS> 0.00000 -319.36168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.63974 254.22593 -650.86568 307.89966 DYNA PROP> 21.23469 -394.80487 261.08811 1.83487 479.04253 DYNA INTERN> 73.69415 106.77103 0.00000 35.90397 41.88505 DYNA EXTERN> -175.39644 -467.09254 0.00000 -266.63089 0.00000 DYNA PRESS> 0.00000 -319.36168 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 -396.49159 235.11440 -631.60599 284.75318 DYNA PROP> 21.90682 -394.11182 242.25757 2.37977 699.18572 DYNA INTERN> 88.71225 110.42598 0.00000 39.84900 40.19717 DYNA EXTERN> -180.96429 -467.33655 0.00000 -262.48956 0.00000 DYNA PRESS> 0.00000 -466.12381 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 -396.70508 247.96371 -644.66879 300.31532 DYNA PROP> 21.38283 -394.08178 255.06661 2.62330 247.02433 DYNA INTERN> 79.33594 103.34400 0.00000 33.35674 35.55888 DYNA EXTERN> -165.59766 -469.00457 0.00000 -261.66212 0.00000 DYNA PRESS> 0.00000 -164.68289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.70508 247.96371 -644.66879 300.31532 DYNA PROP> 21.38283 -392.90993 255.06661 3.79514 247.02433 DYNA INTERN> 79.33594 103.34400 0.00000 33.35674 35.55888 DYNA EXTERN> -165.59766 -469.00457 0.00000 -261.66212 0.00000 DYNA PRESS> 0.00000 -164.68289 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 -396.13927 234.97198 -631.11125 284.58069 DYNA PROP> 22.38567 -394.23902 242.70510 1.90026 306.16899 DYNA INTERN> 96.18917 103.51897 0.00000 34.14477 37.30069 DYNA EXTERN> -154.81882 -486.81784 0.00000 -260.62819 0.00000 DYNA PRESS> 0.00000 -204.11266 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 -396.59499 253.52387 -650.11885 307.04937 DYNA PROP> 21.66932 -394.26743 260.77390 2.32756 -104.08865 DYNA INTERN> 85.05925 96.79721 0.00000 37.03060 36.25516 DYNA EXTERN> -155.81086 -485.04210 0.00000 -264.40812 0.00000 DYNA PRESS> 0.00000 69.39243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.59329 245.61517 -642.20846 297.47094 AVER PROP> 21.42106 -394.21784 252.73989 2.37545 257.50741 AVER INTERN> 81.19464 105.64131 0.00000 37.82867 37.18673 AVER EXTERN> -168.29430 -471.08216 0.00000 -264.68336 0.00000 AVER PRESS> 0.00000 -171.67160 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2310.00000 0.39496 8.44548 8.69665 10.22854 FLUC PROP> 0.68744 0.09837 8.21070 0.42389 218.28592 FLUC INTERN> 6.12579 6.47594 0.00000 4.56577 4.01307 FLUC EXTERN> 6.33764 6.15600 0.00000 2.75193 0.00000 FLUC PRESS> 0.00000 145.52394 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.86463784E-05 5.86463784E-05 E AT STEP 0 : -394.24719 -394.24719 CORR. COEFFICIENT : 0.17209875 0.17209875 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.59499 253.52387 -650.11885 307.04937 DYNA PROP> 21.66932 -391.95089 260.77390 4.64410 -104.08865 DYNA INTERN> 85.05925 96.79721 0.00000 37.03060 36.25516 DYNA EXTERN> -155.81086 -485.04210 0.00000 -264.40812 0.00000 DYNA PRESS> 0.00000 69.39243 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 -396.44557 255.24947 -651.69504 309.13929 DYNA PROP> 21.52816 -394.19112 262.37066 2.25445 449.69293 DYNA INTERN> 85.17954 107.57134 0.00000 37.64560 30.68232 DYNA EXTERN> -161.84925 -485.78835 0.00000 -265.13623 0.00000 DYNA PRESS> 0.00000 -299.79528 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 -397.48742 250.18285 -647.67027 303.00298 DYNA PROP> 20.16352 -394.25507 256.44295 3.23235 255.01197 DYNA INTERN> 80.86290 100.86645 0.00000 38.67416 37.00830 DYNA EXTERN> -166.15161 -473.01460 0.00000 -265.91587 0.00000 DYNA PRESS> 0.00000 -170.00798 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98591 OLD TEMPERATURE - 303.0030 NEW TEMPERATURE - 294.5221 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.0691531 VELOCITY : -9.46924857E-15 6.35881329E-15 -3.11477760E-03 ANGULAR MOMENTUM : -396.79654 96.668946 3.15352315E-10 KINETIC ENERGY : 1.70614876E-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> 1155200 2310.40000 -404.73648 242.93380 -647.67027 294.22346 DYNA PROP> 20.16352 -402.64890 249.19281 2.08758 254.29873 DYNA INTERN> 80.86290 100.86645 0.00000 38.67416 37.00830 DYNA EXTERN> -166.15161 -473.01460 0.00000 -265.91587 0.00000 DYNA PRESS> 0.00000 -169.53249 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 -403.58393 243.49767 -647.08159 294.90638 DYNA PROP> 21.95187 -401.65960 250.95959 1.92432 220.88864 DYNA INTERN> 76.03709 115.87225 0.00000 42.09545 34.76612 DYNA EXTERN> -180.86491 -471.07550 0.00000 -263.91208 0.00000 DYNA PRESS> 0.00000 -147.25910 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 -403.44326 237.20619 -640.64945 287.28660 DYNA PROP> 21.71753 -401.26777 244.58657 2.17550 -245.05960 DYNA INTERN> 77.02709 112.14174 0.00000 35.18843 42.66283 DYNA EXTERN> -161.21497 -487.75527 0.00000 -258.69929 0.00000 DYNA PRESS> 0.00000 163.37307 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44326 237.20619 -640.64945 287.28660 DYNA PROP> 21.71753 -401.26276 244.58657 2.18050 -245.05960 DYNA INTERN> 77.02709 112.14174 0.00000 35.18843 42.66283 DYNA EXTERN> -161.21497 -487.75527 0.00000 -258.69929 0.00000 DYNA PRESS> 0.00000 163.37307 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 -403.51150 249.90654 -653.41804 302.66833 DYNA PROP> 22.05379 -401.22761 257.23941 2.28389 220.01293 DYNA INTERN> 82.58776 105.88910 0.00000 31.13845 31.53025 DYNA EXTERN> -172.55299 -470.56403 0.00000 -261.44659 0.00000 DYNA PRESS> 0.00000 -146.67528 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 -403.29163 238.58194 -641.87357 288.95281 DYNA PROP> 22.28177 -401.14009 245.98743 2.15153 589.60128 DYNA INTERN> 93.15670 105.96242 0.00000 36.47882 36.72008 DYNA EXTERN> -171.99708 -480.21650 0.00000 -261.97801 0.00000 DYNA PRESS> 0.00000 -393.06752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.29163 238.58194 -641.87357 288.95281 DYNA PROP> 22.28177 -400.38853 245.98743 2.90310 589.60128 DYNA INTERN> 93.15670 105.96242 0.00000 36.47882 36.72008 DYNA EXTERN> -171.99708 -480.21650 0.00000 -261.97801 0.00000 DYNA PRESS> 0.00000 -393.06752 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 -403.63974 246.63095 -650.27069 298.70118 DYNA PROP> 21.22134 -401.14175 253.83905 2.49799 599.22031 DYNA INTERN> 87.59642 99.01920 0.00000 42.07600 36.82065 DYNA EXTERN> -162.12185 -493.30371 0.00000 -260.35740 0.00000 DYNA PRESS> 0.00000 -399.48021 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 -403.52359 248.78645 -652.31004 301.31176 DYNA PROP> 21.18797 -401.23100 255.87928 2.29258 -80.39748 DYNA INTERN> 77.25066 118.87393 0.00000 33.49130 38.27110 DYNA EXTERN> -175.22307 -482.32896 0.00000 -262.64501 0.00000 DYNA PRESS> 0.00000 53.59832 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.52359 248.78645 -652.31004 301.31176 DYNA PROP> 21.18797 -403.36264 255.87928 0.16095 -80.39748 DYNA INTERN> 77.25066 118.87393 0.00000 33.49130 38.27110 DYNA EXTERN> -175.22307 -482.32896 0.00000 -262.64501 0.00000 DYNA PRESS> 0.00000 53.59832 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 -403.10163 237.07703 -640.17866 287.13018 DYNA PROP> 22.34666 -401.28334 244.67497 1.81829 422.06380 DYNA INTERN> 87.89834 102.17759 0.00000 42.70413 38.52543 DYNA EXTERN> -173.78990 -471.17814 0.00000 -266.51611 0.00000 DYNA PRESS> 0.00000 -281.37586 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 -403.37610 235.57161 -638.94771 285.30693 DYNA PROP> 21.86572 -401.26917 242.84751 2.10693 806.67386 DYNA INTERN> 84.76151 109.05754 0.00000 41.69364 36.68329 DYNA EXTERN> -171.72435 -477.25924 0.00000 -262.16010 0.00000 DYNA PRESS> 0.00000 -537.78257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.24116 244.99553 -647.23669 296.72048 AVER PROP> 21.43803 -399.87374 252.10072 2.36742 254.55186 AVER INTERN> 81.30983 108.39701 0.00000 37.31351 35.25203 AVER EXTERN> -166.85268 -479.84955 0.00000 -262.80683 0.00000 AVER PRESS> 0.00000 -169.70124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2312.00000 2.85915 8.48115 8.12705 10.27175 FLUC PROP> 0.66106 2.83152 8.26604 0.40787 342.82087 FLUC INTERN> 6.58587 7.09009 0.00000 4.45418 4.16198 FLUC EXTERN> 7.09462 6.88317 0.00000 2.18465 0.00000 FLUC PRESS> 0.00000 228.54724 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.53535187E-03 -6.53535187E-03 E AT STEP 0 : -396.60279 -396.60279 CORR. COEFFICIENT : -0.66628207 -0.66628207 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.37610 235.57161 -638.94771 285.30693 DYNA PROP> 21.86572 -401.16489 242.84751 2.21121 806.67386 DYNA INTERN> 84.76151 109.05754 0.00000 41.69364 36.68329 DYNA EXTERN> -171.72435 -477.25924 0.00000 -262.16010 0.00000 DYNA PRESS> 0.00000 -537.78257 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 -404.41548 257.85729 -662.27277 312.29769 DYNA PROP> 20.01766 -401.38193 264.10085 3.03355 -63.73387 DYNA INTERN> 72.94134 105.61183 0.00000 37.32429 29.98304 DYNA EXTERN> -173.16704 -471.73161 0.00000 -263.23462 0.00000 DYNA PRESS> 0.00000 42.48925 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 -403.02295 244.69699 -647.71994 296.35891 DYNA PROP> 23.27503 -401.53610 252.79543 1.48685 358.42427 DYNA INTERN> 98.24005 102.96843 0.00000 27.87794 34.26062 DYNA EXTERN> -177.97739 -470.20277 0.00000 -262.88681 0.00000 DYNA PRESS> 0.00000 -238.94951 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> 1156200 2312.40000 -403.02295 244.69699 -647.71994 296.35891 DYNA PROP> 23.27503 -401.91426 252.79543 1.10869 358.42427 DYNA INTERN> 98.24005 102.96843 0.00000 27.87794 34.26062 DYNA EXTERN> -177.97739 -470.20277 0.00000 -262.88681 0.00000 DYNA PRESS> 0.00000 -238.94951 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 -404.45859 254.02487 -658.48346 307.65614 DYNA PROP> 20.30263 -401.28938 260.53754 3.16921 -60.94353 DYNA INTERN> 73.84121 114.47133 0.00000 31.27638 30.22315 DYNA EXTERN> -162.23336 -490.94066 0.00000 -255.12151 0.00000 DYNA PRESS> 0.00000 40.62902 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 -403.24381 226.51996 -629.76377 274.34423 DYNA PROP> 22.59935 -401.62256 234.13197 1.62125 762.50761 DYNA INTERN> 91.99725 112.00435 0.00000 43.02326 37.54723 DYNA EXTERN> -173.44216 -478.51133 0.00000 -262.38237 0.00000 DYNA PRESS> 0.00000 -508.33841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.24381 226.51996 -629.76377 274.34423 DYNA PROP> 22.59935 -401.17938 234.13197 2.06443 762.50761 DYNA INTERN> 91.99725 112.00435 0.00000 43.02326 37.54723 DYNA EXTERN> -173.44216 -478.51133 0.00000 -262.38237 0.00000 DYNA PRESS> 0.00000 -508.33841 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 -404.09083 237.29934 -641.39017 287.39942 DYNA PROP> 21.12288 -401.38705 244.19171 2.70378 314.32079 DYNA INTERN> 77.38036 116.56562 0.00000 35.51082 36.69810 DYNA EXTERN> -166.48913 -479.48582 0.00000 -261.57010 0.00000 DYNA PRESS> 0.00000 -209.54719 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 -403.58283 245.65306 -649.23588 297.51682 DYNA PROP> 22.29942 -401.67209 253.20791 1.91074 284.07626 DYNA INTERN> 79.81778 103.69028 0.00000 41.28165 37.13264 DYNA EXTERN> -170.92773 -475.64920 0.00000 -264.58130 0.00000 DYNA PRESS> 0.00000 -189.38417 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.58283 245.65306 -649.23588 297.51682 DYNA PROP> 22.29942 -400.78145 253.20791 2.80138 284.07626 DYNA INTERN> 79.81778 103.69028 0.00000 41.28165 37.13264 DYNA EXTERN> -170.92773 -475.64920 0.00000 -264.58130 0.00000 DYNA PRESS> 0.00000 -189.38417 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 -403.95099 251.71000 -655.66098 304.85254 DYNA PROP> 21.52866 -401.61898 258.87328 2.33201 414.40743 DYNA INTERN> 81.13142 108.05065 0.00000 33.38875 36.77304 DYNA EXTERN> -164.83234 -485.42925 0.00000 -264.74325 0.00000 DYNA PRESS> 0.00000 -276.27162 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 -403.86695 243.49141 -647.35836 294.89880 DYNA PROP> 21.23236 -401.51233 250.67277 2.35462 490.44918 DYNA INTERN> 75.55676 105.88218 0.00000 37.57639 39.06071 DYNA EXTERN> -167.69520 -471.56960 0.00000 -266.16960 0.00000 DYNA PRESS> 0.00000 -326.96612 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> 1156800 2313.60000 -403.86695 243.49141 -647.35836 294.89880 DYNA PROP> 21.23236 -402.18305 250.67277 1.68390 490.44918 DYNA INTERN> 75.55676 105.88218 0.00000 37.57639 39.06071 DYNA EXTERN> -167.69520 -471.56960 0.00000 -266.16960 0.00000 DYNA PRESS> 0.00000 -326.96612 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 -403.72031 237.15416 -640.87447 287.22360 DYNA PROP> 21.29179 -401.38413 244.37833 2.33618 585.08458 DYNA INTERN> 87.58036 109.70168 0.00000 41.54796 31.64119 DYNA EXTERN> -167.65925 -478.23993 0.00000 -265.44648 0.00000 DYNA PRESS> 0.00000 -390.05639 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 -403.15192 237.92213 -641.07404 288.15370 DYNA PROP> 22.26039 -401.44752 245.77739 1.70440 752.21457 DYNA INTERN> 86.89163 107.40656 0.00000 42.23207 34.02963 DYNA EXTERN> -174.01199 -470.64250 0.00000 -266.97944 0.00000 DYNA PRESS> 0.00000 -501.47638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.84589 243.82953 -647.67541 295.30830 AVER PROP> 21.48797 -401.46334 250.97719 2.38255 256.06145 AVER INTERN> 82.67808 106.93215 0.00000 37.85646 34.67381 AVER EXTERN> -168.21272 -478.65826 0.00000 -262.94493 0.00000 AVER PRESS> 0.00000 -170.70763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2314.00000 0.39155 8.49834 8.74246 10.29256 FLUC PROP> 0.65565 0.08816 8.29752 0.41893 262.49185 FLUC INTERN> 6.22045 6.89576 0.00000 4.59466 3.69923 FLUC EXTERN> 6.03653 5.87366 0.00000 3.01602 0.00000 FLUC PRESS> 0.00000 174.99456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.22259853E-05 -2.22259853E-05 E AT STEP 0 : -401.45221 -401.45221 CORR. COEFFICIENT : -7.27779273E-02 -7.27779273E-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> 1157000 2314.00000 -403.15192 237.92213 -641.07404 288.15370 DYNA PROP> 22.26039 -399.95575 245.77739 3.19617 752.21457 DYNA INTERN> 86.89163 107.40656 0.00000 42.23207 34.02963 DYNA EXTERN> -174.01199 -470.64250 0.00000 -266.97944 0.00000 DYNA PRESS> 0.00000 -501.47638 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 -403.66814 245.44817 -649.11631 297.26869 DYNA PROP> 21.30794 -401.42246 252.75241 2.24568 177.94831 DYNA INTERN> 72.69979 109.97026 0.00000 40.35390 30.02971 DYNA EXTERN> -154.26756 -484.28349 0.00000 -263.61891 0.00000 DYNA PRESS> 0.00000 -118.63221 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 -404.17586 254.33543 -658.51130 308.03228 DYNA PROP> 21.04142 -401.50256 261.38861 2.67330 243.32739 DYNA INTERN> 77.31925 111.65920 0.00000 36.61652 29.82282 DYNA EXTERN> -169.21501 -480.77948 0.00000 -263.93458 0.00000 DYNA PRESS> 0.00000 -162.21826 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.17586 254.33543 -658.51130 308.03228 DYNA PROP> 21.04142 -399.17607 261.38861 4.99979 243.32739 DYNA INTERN> 77.31925 111.65920 0.00000 36.61652 29.82282 DYNA EXTERN> -169.21501 -480.77948 0.00000 -263.93458 0.00000 DYNA PRESS> 0.00000 -162.21826 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 -403.10373 224.16484 -627.26858 271.49189 DYNA PROP> 22.17933 -401.29524 231.97294 1.80850 -163.59131 DYNA INTERN> 78.95846 117.98065 0.00000 42.22027 43.38594 DYNA EXTERN> -161.17745 -487.60575 0.00000 -261.03069 0.00000 DYNA PRESS> 0.00000 109.06087 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 -403.69171 240.50299 -644.19470 291.27945 DYNA PROP> 21.42294 -401.41571 247.79358 2.27600 99.50685 DYNA INTERN> 80.33139 111.55773 0.00000 38.59722 31.11444 DYNA EXTERN> -167.93023 -475.02581 0.00000 -262.83943 0.00000 DYNA PRESS> 0.00000 -66.33790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.69171 240.50299 -644.19470 291.27945 DYNA PROP> 21.42294 -403.62302 247.79358 0.06869 99.50685 DYNA INTERN> 80.33139 111.55773 0.00000 38.59722 31.11444 DYNA EXTERN> -167.93023 -475.02581 0.00000 -262.83943 0.00000 DYNA PRESS> 0.00000 -66.33790 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 -404.21206 251.01461 -655.22668 304.01035 DYNA PROP> 21.09086 -401.40264 257.82960 2.80942 277.75644 DYNA INTERN> 76.98564 110.35190 0.00000 30.00626 33.60789 DYNA EXTERN> -167.55973 -475.58076 0.00000 -263.03787 0.00000 DYNA PRESS> 0.00000 -185.17096 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 -404.72065 261.86588 -666.58653 317.15260 DYNA PROP> 20.51890 -401.47954 268.20570 3.24111 209.59707 DYNA INTERN> 79.28280 91.99343 0.00000 35.38653 25.67935 DYNA EXTERN> -166.51491 -467.91758 0.00000 -264.49615 0.00000 DYNA PRESS> 0.00000 -139.73138 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.72065 261.86588 -666.58653 317.15260 DYNA PROP> 20.51890 -400.86511 268.20570 3.85554 209.59707 DYNA INTERN> 79.28280 91.99343 0.00000 35.38653 25.67935 DYNA EXTERN> -166.51491 -467.91758 0.00000 -264.49615 0.00000 DYNA PRESS> 0.00000 -139.73138 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 -404.33676 248.43161 -652.76837 300.88201 DYNA PROP> 21.36662 -401.47390 255.14558 2.86286 402.63118 DYNA INTERN> 89.57152 105.82308 0.00000 33.33085 34.92779 DYNA EXTERN> -163.61177 -486.90001 0.00000 -265.90984 0.00000 DYNA PRESS> 0.00000 -268.42078 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 -403.51924 252.87091 -656.39015 306.25856 DYNA PROP> 21.52179 -401.47921 260.20854 2.04003 158.24215 DYNA INTERN> 82.40829 99.05914 0.00000 39.48760 32.83174 DYNA EXTERN> -163.51244 -478.96681 0.00000 -267.69768 0.00000 DYNA PRESS> 0.00000 -105.49477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.51924 252.87091 -656.39015 306.25856 DYNA PROP> 21.52179 -401.18054 260.20854 2.33870 158.24215 DYNA INTERN> 82.40829 99.05914 0.00000 39.48760 32.83174 DYNA EXTERN> -163.51244 -478.96681 0.00000 -267.69768 0.00000 DYNA PRESS> 0.00000 -105.49477 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 -403.99506 242.68917 -646.68423 293.92718 DYNA PROP> 20.41044 -401.25883 249.39354 2.73623 179.59719 DYNA INTERN> 69.09261 114.14397 0.00000 36.27429 40.26311 DYNA EXTERN> -161.30481 -479.40409 0.00000 -265.74931 0.00000 DYNA PRESS> 0.00000 -119.73146 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 -403.71994 234.55097 -638.27091 284.07080 DYNA PROP> 21.28321 -401.32081 241.52679 2.39913 551.38256 DYNA INTERN> 82.06074 104.56455 0.00000 36.45617 40.23605 DYNA EXTERN> -166.63427 -469.72938 0.00000 -265.22477 0.00000 DYNA PRESS> 0.00000 -367.58837 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.77765 244.24122 -648.01887 295.80691 AVER PROP> 21.47996 -401.39596 251.38562 2.38169 241.18946 AVER INTERN> 81.41529 106.65499 0.00000 36.55232 34.94418 AVER EXTERN> -166.06253 -477.25686 0.00000 -264.26626 0.00000 AVER PRESS> 0.00000 -160.79297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2316.00000 0.41716 8.83441 9.10075 10.69958 FLUC PROP> 0.69427 0.09181 8.58778 0.44725 257.45000 FLUC INTERN> 5.89802 6.76845 0.00000 3.92212 3.79825 FLUC EXTERN> 6.44503 5.31925 0.00000 2.40264 0.00000 FLUC PRESS> 0.00000 171.63333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.38987474E-05 4.38987474E-05 E AT STEP 0 : -401.41793 -401.41793 CORR. COEFFICIENT : 0.13802813 0.13802813 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.71994 234.55097 -638.27091 284.07080 DYNA PROP> 21.28321 -401.59967 241.52679 2.12027 551.38256 DYNA INTERN> 82.06074 104.56455 0.00000 36.45617 40.23605 DYNA EXTERN> -166.63427 -469.72938 0.00000 -265.22477 0.00000 DYNA PRESS> 0.00000 -367.58837 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 -403.75672 250.40022 -654.15694 303.26624 DYNA PROP> 20.77612 -401.58871 257.65479 2.16801 484.75476 DYNA INTERN> 74.50475 112.48672 0.00000 26.91151 33.83296 DYNA EXTERN> -159.75468 -475.43824 0.00000 -266.69997 0.00000 DYNA PRESS> 0.00000 -323.16984 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 -404.15911 239.68463 -643.84373 290.28831 DYNA PROP> 21.08856 -401.61441 246.72463 2.54470 26.10193 DYNA INTERN> 75.43863 118.60939 0.00000 32.69951 33.79415 DYNA EXTERN> -150.94920 -490.46760 0.00000 -262.96861 0.00000 DYNA PRESS> 0.00000 -17.40129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.15911 239.68463 -643.84373 290.28831 DYNA PROP> 21.08856 -402.60098 246.72463 1.55813 26.10193 DYNA INTERN> 75.43863 118.60939 0.00000 32.69951 33.79415 DYNA EXTERN> -150.94920 -490.46760 0.00000 -262.96861 0.00000 DYNA PRESS> 0.00000 -17.40129 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 -404.42635 242.87608 -647.30244 294.15356 DYNA PROP> 20.56583 -401.51984 249.37076 2.90652 131.37905 DYNA INTERN> 72.90957 107.44032 0.00000 37.56016 42.90284 DYNA EXTERN> -174.56540 -466.89198 0.00000 -266.65795 0.00000 DYNA PRESS> 0.00000 -87.58603 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 -404.34501 253.29336 -657.63837 306.77019 DYNA PROP> 20.64503 -401.22059 259.93435 3.12443 277.14041 DYNA INTERN> 78.20397 103.47734 0.00000 34.01333 31.97128 DYNA EXTERN> -162.80351 -481.68584 0.00000 -260.81494 0.00000 DYNA PRESS> 0.00000 -184.76027 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.34501 253.29336 -657.63837 306.77019 DYNA PROP> 20.64503 -401.09857 259.93435 3.24644 277.14041 DYNA INTERN> 78.20397 103.47734 0.00000 34.01333 31.97128 DYNA EXTERN> -162.80351 -481.68584 0.00000 -260.81494 0.00000 DYNA PRESS> 0.00000 -184.76027 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 -404.31896 246.86086 -651.17983 298.97963 DYNA PROP> 20.72884 -401.06439 253.50400 3.25457 278.72945 DYNA INTERN> 84.65721 103.40500 0.00000 34.82215 37.31231 DYNA EXTERN> -181.61815 -463.48027 0.00000 -266.27807 0.00000 DYNA PRESS> 0.00000 -185.81964 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 -404.37462 252.98982 -657.36444 306.40257 DYNA PROP> 20.62635 -401.26538 259.64477 3.10925 125.56040 DYNA INTERN> 79.97396 102.81517 0.00000 36.26473 34.24269 DYNA EXTERN> -159.04471 -485.95424 0.00000 -265.66205 0.00000 DYNA PRESS> 0.00000 -83.70694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.37462 252.98982 -657.36444 306.40257 DYNA PROP> 20.62635 -405.60829 259.64477 -1.23367 125.56040 DYNA INTERN> 79.97396 102.81517 0.00000 36.26473 34.24269 DYNA EXTERN> -159.04471 -485.95424 0.00000 -265.66205 0.00000 DYNA PRESS> 0.00000 -83.70694 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 -403.62928 250.40852 -654.03780 303.27629 DYNA PROP> 22.46184 -401.37195 257.96221 2.25732 457.64434 DYNA INTERN> 82.68842 99.04600 0.00000 37.77947 35.32725 DYNA EXTERN> -165.35575 -478.31464 0.00000 -265.20854 0.00000 DYNA PRESS> 0.00000 -305.09623 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 -403.44635 243.57102 -647.01737 294.99522 DYNA PROP> 22.14806 -401.08854 250.99901 2.35782 410.59302 DYNA INTERN> 96.75228 101.35128 0.00000 41.66112 32.56622 DYNA EXTERN> -175.81160 -479.41557 0.00000 -264.12112 0.00000 DYNA PRESS> 0.00000 -273.72868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44635 243.57102 -647.01737 294.99522 DYNA PROP> 22.14806 -401.54563 250.99901 1.90072 410.59302 DYNA INTERN> 96.75228 101.35128 0.00000 41.66112 32.56622 DYNA EXTERN> -175.81160 -479.41557 0.00000 -264.12112 0.00000 DYNA PRESS> 0.00000 -273.72868 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 -403.84119 251.00770 -654.84889 304.00198 DYNA PROP> 20.50076 -400.76251 257.39543 3.07867 -343.03427 DYNA INTERN> 81.12741 101.17916 0.00000 34.78517 33.48819 DYNA EXTERN> -160.26504 -488.32424 0.00000 -256.83952 0.00000 DYNA PRESS> 0.00000 228.68951 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 -402.83961 243.24303 -646.08264 294.59798 DYNA PROP> 22.37693 -401.17647 250.97855 1.66313 -342.48131 DYNA INTERN> 81.12337 110.01745 0.00000 30.88799 34.94342 DYNA EXTERN> -164.80015 -476.58208 0.00000 -261.67263 0.00000 DYNA PRESS> 0.00000 228.32088 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.70202 244.58979 -648.29181 296.22907 AVER PROP> 21.59926 -401.29860 251.80393 2.40342 249.04768 AVER INTERN> 81.10247 107.23744 0.00000 36.77619 35.45895 AVER EXTERN> -165.31643 -479.56490 0.00000 -263.98553 0.00000 AVER PRESS> 0.00000 -166.03178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2318.00000 0.45077 8.21223 8.45226 9.94605 FLUC PROP> 0.69783 0.22278 7.96915 0.43377 219.02770 FLUC INTERN> 6.48290 6.38982 0.00000 5.08274 3.90521 FLUC EXTERN> 6.74283 6.91928 0.00000 2.44070 0.00000 FLUC PRESS> 0.00000 146.01847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.10920420E-04 6.10920420E-04 E AT STEP 0 : -401.60436 -401.60436 CORR. COEFFICIENT : 0.79162115 0.79162115 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.83961 243.24303 -646.08264 294.59798 DYNA PROP> 22.37693 -402.70400 250.97855 0.13561 -342.48131 DYNA INTERN> 81.12337 110.01745 0.00000 30.88799 34.94342 DYNA EXTERN> -164.80015 -476.58208 0.00000 -261.67263 0.00000 DYNA PRESS> 0.00000 228.32088 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 -403.35207 243.81321 -647.16528 295.28854 DYNA PROP> 21.68739 -401.17380 250.89449 2.17827 -42.94026 DYNA INTERN> 87.80787 106.95818 0.00000 35.55767 30.68302 DYNA EXTERN> -168.80157 -472.58628 0.00000 -266.78417 0.00000 DYNA PRESS> 0.00000 28.62684 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 -404.01082 240.71772 -644.72854 291.53951 DYNA PROP> 20.74450 -401.35063 247.26500 2.66019 359.90995 DYNA INTERN> 76.31748 109.08566 0.00000 42.49227 39.06203 DYNA EXTERN> -168.23232 -473.89639 0.00000 -269.55727 0.00000 DYNA PRESS> 0.00000 -239.93997 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.01082 240.71772 -644.72854 291.53951 DYNA PROP> 20.74450 -401.79259 247.26500 2.21823 359.90995 DYNA INTERN> 76.31748 109.08566 0.00000 42.49227 39.06203 DYNA EXTERN> -168.23232 -473.89639 0.00000 -269.55727 0.00000 DYNA PRESS> 0.00000 -239.93997 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 -403.85162 238.38717 -642.23878 288.71692 DYNA PROP> 21.12317 -401.42765 245.24803 2.42397 605.58443 DYNA INTERN> 84.17239 109.94814 0.00000 35.24266 34.59402 DYNA EXTERN> -156.12751 -476.95426 0.00000 -273.11422 0.00000 DYNA PRESS> 0.00000 -403.72295 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 -404.01155 264.80622 -668.81777 320.71372 DYNA PROP> 20.64546 -401.25890 271.36809 2.75266 233.16852 DYNA INTERN> 75.25084 97.30644 0.00000 35.68909 32.59495 DYNA EXTERN> -179.58623 -460.09812 0.00000 -269.97474 0.00000 DYNA PRESS> 0.00000 -155.44568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.01155 264.80622 -668.81777 320.71372 DYNA PROP> 20.64546 -402.16126 271.36809 1.85029 233.16852 DYNA INTERN> 75.25084 97.30644 0.00000 35.68909 32.59495 DYNA EXTERN> -179.58623 -460.09812 0.00000 -269.97474 0.00000 DYNA PRESS> 0.00000 -155.44568 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 -403.81443 243.47375 -647.28819 294.87741 DYNA PROP> 20.78353 -401.16944 250.14252 2.64499 -37.17575 DYNA INTERN> 74.00930 105.68898 0.00000 35.02390 38.46232 DYNA EXTERN> -163.02629 -468.26024 0.00000 -269.18615 0.00000 DYNA PRESS> 0.00000 24.78383 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 -403.56837 243.57763 -647.14600 295.00322 DYNA PROP> 21.46021 -401.25954 250.45288 2.30883 104.49683 DYNA INTERN> 82.85305 105.71828 0.00000 36.30244 31.02387 DYNA EXTERN> -164.35886 -465.70892 0.00000 -272.97587 0.00000 DYNA PRESS> 0.00000 -69.66456 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56837 243.57763 -647.14600 295.00322 DYNA PROP> 21.46021 -400.26317 250.45288 3.30521 104.49683 DYNA INTERN> 82.85305 105.71828 0.00000 36.30244 31.02387 DYNA EXTERN> -164.35886 -465.70892 0.00000 -272.97587 0.00000 DYNA PRESS> 0.00000 -69.66456 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 -403.07774 236.83173 -639.90948 286.83309 DYNA PROP> 22.46838 -401.24041 244.32615 1.83733 81.27952 DYNA INTERN> 79.41982 109.54685 0.00000 39.87906 41.63006 DYNA EXTERN> -162.98993 -475.98702 0.00000 -271.40831 0.00000 DYNA PRESS> 0.00000 -54.18635 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 -404.03624 254.98234 -659.01858 308.81577 DYNA PROP> 20.83720 -401.13976 261.67515 2.89648 -157.18310 DYNA INTERN> 76.91057 105.15237 0.00000 34.18737 35.33942 DYNA EXTERN> -166.28273 -474.82283 0.00000 -269.50275 0.00000 DYNA PRESS> 0.00000 104.78873 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.03624 254.98234 -659.01858 308.81577 DYNA PROP> 20.83720 -401.21922 261.67515 2.81701 -157.18310 DYNA INTERN> 76.91057 105.15237 0.00000 34.18737 35.33942 DYNA EXTERN> -166.28273 -474.82283 0.00000 -269.50275 0.00000 DYNA PRESS> 0.00000 104.78873 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 -403.63895 244.98594 -648.62489 296.70886 DYNA PROP> 22.20694 -401.32280 252.26185 2.31615 407.84179 DYNA INTERN> 92.40313 99.80326 0.00000 37.78634 34.23397 DYNA EXTERN> -157.15476 -488.88433 0.00000 -266.81250 0.00000 DYNA PRESS> 0.00000 -271.89453 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 -403.70623 230.53176 -634.23799 279.20303 DYNA PROP> 21.51651 -401.21253 237.60906 2.49371 425.60845 DYNA INTERN> 85.81867 114.01470 0.00000 40.48043 38.62036 DYNA EXTERN> -170.74107 -476.09351 0.00000 -266.33757 0.00000 DYNA PRESS> 0.00000 -283.73896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.59674 242.90832 -646.50506 294.19260 AVER PROP> 21.37006 -401.26214 249.90977 2.33461 248.37739 AVER INTERN> 81.26275 105.20310 0.00000 35.40559 36.18930 AVER EXTERN> -164.20926 -471.28095 0.00000 -269.07559 0.00000 AVER PRESS> 0.00000 -165.58493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2320.00000 0.43605 8.63866 8.91676 10.46250 FLUC PROP> 0.75660 0.10469 8.38563 0.46908 237.29166 FLUC INTERN> 6.46273 6.92533 0.00000 3.36472 4.29169 FLUC EXTERN> 6.06806 6.27454 0.00000 3.02300 0.00000 FLUC PRESS> 0.00000 158.19444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.53799512E-06 6.53799512E-06 E AT STEP 0 : -401.26541 -401.26541 CORR. COEFFICIENT : 1.80276187E-02 1.80276187E-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> 1160000 2320.00000 -403.70623 230.53176 -634.23799 279.20303 DYNA PROP> 21.51651 -402.95519 237.60906 0.75104 425.60845 DYNA INTERN> 85.81867 114.01470 0.00000 40.48043 38.62036 DYNA EXTERN> -170.74107 -476.09351 0.00000 -266.33757 0.00000 DYNA PRESS> 0.00000 -283.73896 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 -404.32659 252.80174 -657.12833 306.17478 DYNA PROP> 20.59907 -401.33558 259.37543 2.99101 145.77147 DYNA INTERN> 78.82716 98.28257 0.00000 31.62551 34.13316 DYNA EXTERN> -158.83993 -474.00815 0.00000 -267.14866 0.00000 DYNA PRESS> 0.00000 -97.18098 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 -404.36673 241.68121 -646.04793 292.70641 DYNA PROP> 20.38614 -401.44843 248.15825 2.91829 -43.54189 DYNA INTERN> 79.17939 107.81785 0.00000 44.30718 37.81145 DYNA EXTERN> -176.12567 -475.96021 0.00000 -263.07791 0.00000 DYNA PRESS> 0.00000 29.02793 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.36673 241.68121 -646.04793 292.70641 DYNA PROP> 20.38614 -402.07806 248.15825 2.28867 -43.54189 DYNA INTERN> 79.17939 107.81785 0.00000 44.30718 37.81145 DYNA EXTERN> -176.12567 -475.96021 0.00000 -263.07791 0.00000 DYNA PRESS> 0.00000 29.02793 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 -403.75367 236.89253 -640.64620 286.90672 DYNA PROP> 21.59169 -401.62102 244.22881 2.13265 213.95992 DYNA INTERN> 79.91782 113.72754 0.00000 32.73409 42.82576 DYNA EXTERN> -176.51373 -463.30382 0.00000 -270.03386 0.00000 DYNA PRESS> 0.00000 -142.63995 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 -404.17754 229.05352 -633.23106 277.41270 DYNA PROP> 20.95666 -401.55358 235.98596 2.62396 794.28954 DYNA INTERN> 83.39365 113.48808 0.00000 29.74841 45.83009 DYNA EXTERN> -159.86285 -475.73047 0.00000 -270.09797 0.00000 DYNA PRESS> 0.00000 -529.52636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.17754 229.05352 -633.23106 277.41270 DYNA PROP> 20.95666 -400.14200 235.98596 4.03554 794.28954 DYNA INTERN> 83.39365 113.48808 0.00000 29.74841 45.83009 DYNA EXTERN> -159.86285 -475.73047 0.00000 -270.09797 0.00000 DYNA PRESS> 0.00000 -529.52636 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 -403.89759 241.00624 -644.90383 291.88894 DYNA PROP> 21.68082 -401.59419 248.14746 2.30341 466.28479 DYNA INTERN> 77.46589 110.76173 0.00000 44.55912 40.13093 DYNA EXTERN> -162.80954 -485.72677 0.00000 -269.28518 0.00000 DYNA PRESS> 0.00000 -310.85653 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 -403.93812 247.98116 -651.91928 300.33645 DYNA PROP> 21.70825 -401.37129 255.12162 2.56683 211.82633 DYNA INTERN> 88.88798 110.00836 0.00000 32.90943 32.84574 DYNA EXTERN> -166.64544 -488.15445 0.00000 -261.77089 0.00000 DYNA PRESS> 0.00000 -141.21756 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.93812 247.98116 -651.91928 300.33645 DYNA PROP> 21.70825 -402.25823 255.12162 1.67988 211.82633 DYNA INTERN> 88.88798 110.00836 0.00000 32.90943 32.84574 DYNA EXTERN> -166.64544 -488.15445 0.00000 -261.77089 0.00000 DYNA PRESS> 0.00000 -141.21756 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 -404.55571 254.39751 -658.95322 308.10746 DYNA PROP> 20.44253 -401.30119 261.01917 3.25452 -93.55005 DYNA INTERN> 71.85374 108.69844 0.00000 32.99352 33.90339 DYNA EXTERN> -167.67971 -476.34449 0.00000 -262.37811 0.00000 DYNA PRESS> 0.00000 62.36670 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 -403.34012 242.73772 -646.07784 293.98598 DYNA PROP> 22.39194 -401.10885 250.16838 2.23127 291.71833 DYNA INTERN> 88.16972 101.72005 0.00000 43.66575 35.00159 DYNA EXTERN> -174.86631 -479.65564 0.00000 -260.11300 0.00000 DYNA PRESS> 0.00000 -194.47889 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.34012 242.73772 -646.07784 293.98598 DYNA PROP> 22.39194 -401.59522 250.16838 1.74490 291.71833 DYNA INTERN> 88.16972 101.72005 0.00000 43.66575 35.00159 DYNA EXTERN> -174.86631 -479.65564 0.00000 -260.11300 0.00000 DYNA PRESS> 0.00000 -194.47889 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 -403.98625 253.03421 -657.02046 306.45633 DYNA PROP> 21.45113 -401.00713 259.83867 2.97911 426.96047 DYNA INTERN> 78.25428 103.02120 0.00000 37.54659 35.67014 DYNA EXTERN> -167.35656 -480.74375 0.00000 -263.41236 0.00000 DYNA PRESS> 0.00000 -284.64031 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 -403.64312 242.01242 -645.65554 293.10756 DYNA PROP> 22.05330 -401.35482 249.54622 2.28830 536.46656 DYNA INTERN> 90.70625 98.83984 0.00000 35.12733 35.83667 DYNA EXTERN> -168.29144 -465.45033 0.00000 -272.42387 0.00000 DYNA PRESS> 0.00000 -357.64437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.78012 245.07024 -648.85036 296.81096 AVER PROP> 21.59711 -401.38188 252.26346 2.39824 253.43216 AVER INTERN> 82.42522 108.06782 0.00000 34.92644 36.69555 AVER EXTERN> -166.23430 -479.30907 0.00000 -265.42202 0.00000 AVER PRESS> 0.00000 -168.95477 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2322.00000 0.40363 8.27642 8.52007 10.02379 FLUC PROP> 0.67763 0.18442 8.05601 0.40779 262.30204 FLUC INTERN> 6.09140 6.88093 0.00000 4.77450 4.15575 FLUC EXTERN> 7.22465 6.77157 0.00000 3.14225 0.00000 FLUC PRESS> 0.00000 174.86803 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.54899198E-04 3.54899198E-04 E AT STEP 0 : -401.55951 -401.55951 CORR. COEFFICIENT : 0.55552579 0.55552579 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.64312 242.01242 -645.65554 293.10756 DYNA PROP> 22.05330 -400.72470 249.54622 2.91842 536.46656 DYNA INTERN> 90.70625 98.83984 0.00000 35.12733 35.83667 DYNA EXTERN> -168.29144 -465.45033 0.00000 -272.42387 0.00000 DYNA PRESS> 0.00000 -357.64437 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 -404.00875 243.10899 -647.11774 294.43564 DYNA PROP> 21.31061 -401.26413 250.10228 2.74461 -50.54995 DYNA INTERN> 78.99349 102.84701 0.00000 35.38477 40.78402 DYNA EXTERN> -162.99116 -471.65089 0.00000 -270.48497 0.00000 DYNA PRESS> 0.00000 33.69997 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 -403.68299 258.62292 -662.30591 313.22496 DYNA PROP> 22.07991 -401.47332 266.12196 2.20967 141.59246 DYNA INTERN> 79.83030 91.86258 0.00000 33.71262 35.81897 DYNA EXTERN> -166.27463 -464.11756 0.00000 -273.13819 0.00000 DYNA PRESS> 0.00000 -94.39497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.68299 258.62292 -662.30591 313.22496 DYNA PROP> 22.07991 -402.54374 266.12196 1.13925 141.59246 DYNA INTERN> 79.83030 91.86258 0.00000 33.71262 35.81897 DYNA EXTERN> -166.27463 -464.11756 0.00000 -273.13819 0.00000 DYNA PRESS> 0.00000 -94.39497 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 -404.47231 244.94109 -649.41341 296.65455 DYNA PROP> 20.71580 -401.44409 251.61163 3.02822 125.61213 DYNA INTERN> 80.59811 105.30923 0.00000 34.34005 32.45646 DYNA EXTERN> -167.03539 -464.68538 0.00000 -270.39647 0.00000 DYNA PRESS> 0.00000 -83.74142 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 -404.05657 239.74539 -643.80196 290.36190 DYNA PROP> 21.68483 -401.39881 246.83149 2.65776 316.73105 DYNA INTERN> 85.50346 110.05890 0.00000 25.08801 37.86759 DYNA EXTERN> -166.40274 -465.91852 0.00000 -269.99867 0.00000 DYNA PRESS> 0.00000 -211.15403 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.05657 239.74539 -643.80196 290.36190 DYNA PROP> 21.68483 -401.77736 246.83149 2.27921 316.73105 DYNA INTERN> 85.50346 110.05890 0.00000 25.08801 37.86759 DYNA EXTERN> -166.40274 -465.91852 0.00000 -269.99867 0.00000 DYNA PRESS> 0.00000 -211.15403 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 -403.71535 237.15025 -640.86561 287.21886 DYNA PROP> 21.10289 -401.50356 244.50743 2.21180 92.81292 DYNA INTERN> 81.74310 117.32427 0.00000 29.77997 33.06991 DYNA EXTERN> -167.77038 -464.83624 0.00000 -270.17624 0.00000 DYNA PRESS> 0.00000 -61.87528 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 -403.66799 247.07338 -650.74137 299.23702 DYNA PROP> 21.38601 -401.22881 254.10283 2.43918 -156.05463 DYNA INTERN> 81.82564 108.39556 0.00000 38.90113 33.74702 DYNA EXTERN> -169.46900 -475.29608 0.00000 -268.84563 0.00000 DYNA PRESS> 0.00000 104.03642 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.66799 247.07338 -650.74137 299.23702 DYNA PROP> 21.38601 -401.27967 254.10283 2.38831 -156.05463 DYNA INTERN> 81.82564 108.39556 0.00000 38.90113 33.74702 DYNA EXTERN> -169.46900 -475.29608 0.00000 -268.84563 0.00000 DYNA PRESS> 0.00000 104.03642 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 -403.23941 236.05751 -639.29692 285.89541 DYNA PROP> 21.33287 -401.05067 243.14616 2.18874 491.47759 DYNA INTERN> 92.16483 105.09731 0.00000 35.60135 32.83493 DYNA EXTERN> -167.84504 -466.11683 0.00000 -271.03346 0.00000 DYNA PRESS> 0.00000 -327.65173 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 -403.32796 229.32613 -632.65408 277.74285 DYNA PROP> 21.28156 -401.01469 236.31740 2.31327 635.72686 DYNA INTERN> 81.87856 107.35716 0.00000 41.44436 38.19491 DYNA EXTERN> -159.12224 -473.79137 0.00000 -268.61546 0.00000 DYNA PRESS> 0.00000 -423.81790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.32796 229.32613 -632.65408 277.74285 DYNA PROP> 21.28156 -399.31181 236.31740 4.01614 635.72686 DYNA INTERN> 81.87856 107.35716 0.00000 41.44436 38.19491 DYNA EXTERN> -159.12224 -473.79137 0.00000 -268.61546 0.00000 DYNA PRESS> 0.00000 -423.81790 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 -403.61265 233.20244 -636.81509 282.43756 DYNA PROP> 20.92299 -401.16905 239.99845 2.44360 142.62740 DYNA INTERN> 79.82557 112.21813 0.00000 36.13018 32.05842 DYNA EXTERN> -159.62420 -470.87513 0.00000 -266.54807 0.00000 DYNA PRESS> 0.00000 -95.08493 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 -404.29522 250.56877 -654.86399 303.47038 DYNA PROP> 20.45162 -401.33080 256.94900 2.96442 49.03332 DYNA INTERN> 76.22365 102.33366 0.00000 38.55894 31.05411 DYNA EXTERN> -164.60309 -469.12491 0.00000 -269.30634 0.00000 DYNA PRESS> 0.00000 -32.68888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.66705 242.50637 -646.17342 293.70579 AVER PROP> 21.35190 -401.29705 249.61481 2.37000 255.17313 AVER INTERN> 80.95804 109.55109 0.00000 34.25045 35.56969 AVER EXTERN> -165.20596 -471.25587 0.00000 -270.04086 0.00000 AVER PRESS> 0.00000 -170.11542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2324.00000 0.36767 7.81329 8.06338 9.46287 FLUC PROP> 0.64097 0.14087 7.66907 0.35286 259.88239 FLUC INTERN> 6.24441 6.91562 0.00000 3.77066 3.79165 FLUC EXTERN> 6.07472 6.76862 0.00000 1.99515 0.00000 FLUC PRESS> 0.00000 173.25493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.37118727E-04 2.37118727E-04 E AT STEP 0 : -401.41573 -401.41573 CORR. COEFFICIENT : 0.48592486 0.48592486 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.29522 250.56877 -654.86399 303.47038 DYNA PROP> 20.45162 -401.99593 256.94900 2.29929 49.03332 DYNA INTERN> 76.22365 102.33366 0.00000 38.55894 31.05411 DYNA EXTERN> -164.60309 -469.12491 0.00000 -269.30634 0.00000 DYNA PRESS> 0.00000 -32.68888 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 -402.94068 221.86450 -624.80518 268.70589 DYNA PROP> 23.06746 -401.32627 229.63625 1.61441 379.08328 DYNA INTERN> 101.04352 111.53914 0.00000 35.47202 35.94926 DYNA EXTERN> -171.75629 -470.00871 0.00000 -267.04411 0.00000 DYNA PRESS> 0.00000 -252.72219 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 -403.94020 239.58356 -643.52376 290.16590 DYNA PROP> 21.12029 -401.18956 246.24456 2.75064 407.13994 DYNA INTERN> 79.27574 102.05594 0.00000 40.72234 30.82450 DYNA EXTERN> -162.38885 -461.86835 0.00000 -272.14508 0.00000 DYNA PRESS> 0.00000 -271.42663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03806 OLD TEMPERATURE - 290.1659 NEW TEMPERATURE - 312.6722 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.2987515 VELOCITY : 1.04903405E-14 1.88959464E-14 -3.38519650E-03 ANGULAR MOMENTUM : -149.03317 -75.743191 4.38475823E-11 KINETIC ENERGY : 2.01525763E-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> 1162200 2324.40000 -385.41214 258.11163 -643.52376 312.60573 DYNA PROP> 21.12029 -383.18705 264.77793 2.22509 409.51415 DYNA INTERN> 79.27574 102.05594 0.00000 40.72234 30.82450 DYNA EXTERN> -162.38885 -461.86835 0.00000 -272.14508 0.00000 DYNA PRESS> 0.00000 -273.00943 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 -384.83129 246.29884 -631.13013 298.29895 DYNA PROP> 22.17936 -382.52899 253.68861 2.30230 195.39871 DYNA INTERN> 93.06415 95.61136 0.00000 37.33308 42.10010 DYNA EXTERN> -161.42731 -465.33556 0.00000 -272.47595 0.00000 DYNA PRESS> 0.00000 -130.26581 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 -384.71744 241.10629 -625.82373 292.01012 DYNA PROP> 21.49062 -382.54508 248.51405 2.17237 -62.67640 DYNA INTERN> 74.64427 124.73913 0.00000 35.13053 29.49302 DYNA EXTERN> -152.86225 -465.70596 0.00000 -271.26249 0.00000 DYNA PRESS> 0.00000 41.78427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -384.71744 241.10629 -625.82373 292.01012 DYNA PROP> 21.49062 -382.10635 248.51405 2.61109 -62.67640 DYNA INTERN> 74.64427 124.73913 0.00000 35.13053 29.49302 DYNA EXTERN> -152.86225 -465.70596 0.00000 -271.26249 0.00000 DYNA PRESS> 0.00000 41.78427 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 -385.21450 262.72903 -647.94352 318.19798 DYNA PROP> 20.25202 -382.42602 269.29897 2.78847 -114.68171 DYNA INTERN> 69.98033 108.36860 0.00000 35.73760 32.29882 DYNA EXTERN> -148.23296 -475.73572 0.00000 -270.36020 0.00000 DYNA PRESS> 0.00000 76.45447 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 -385.33506 258.66380 -643.99886 313.27448 DYNA PROP> 20.27802 -382.38244 265.19170 2.95262 286.17723 DYNA INTERN> 72.75424 109.04004 0.00000 33.80927 41.08680 DYNA EXTERN> -163.91819 -463.13824 0.00000 -273.63278 0.00000 DYNA PRESS> 0.00000 -190.78482 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97919 OLD TEMPERATURE - 313.2745 NEW TEMPERATURE - 300.3705 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3062195 VELOCITY : 2.30794310E-14 -2.03675461E-15 -2.30531936E-03 ANGULAR MOMENTUM : -77.375093 -32.566765 1.37235206E-10 KINETIC ENERGY : 9.34598337E-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> 1162600 2325.20000 -396.00798 247.99088 -643.99886 300.34822 DYNA PROP> 20.27802 -393.82710 254.51371 2.18089 284.65193 DYNA INTERN> 72.75424 109.04004 0.00000 33.80927 41.08680 DYNA EXTERN> -163.91819 -463.13824 0.00000 -273.63278 0.00000 DYNA PRESS> 0.00000 -189.76795 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 -395.98139 273.34887 -669.33026 331.05995 DYNA PROP> 19.99995 -393.42904 279.68558 2.55235 202.49635 DYNA INTERN> 78.55953 100.23930 0.00000 31.43805 32.07386 DYNA EXTERN> -176.69192 -459.93187 0.00000 -275.01721 0.00000 DYNA PRESS> 0.00000 -134.99757 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 -395.18523 242.06205 -637.24728 293.16767 DYNA PROP> 21.14783 -393.31412 248.78657 1.87111 76.19539 DYNA INTERN> 85.61070 110.75356 0.00000 35.12538 38.25018 DYNA EXTERN> -166.66805 -470.19943 0.00000 -270.11962 0.00000 DYNA PRESS> 0.00000 -50.79693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.18523 242.06205 -637.24728 293.16767 DYNA PROP> 21.14783 -392.81932 248.78657 2.36592 76.19539 DYNA INTERN> 85.61070 110.75356 0.00000 35.12538 38.25018 DYNA EXTERN> -166.66805 -470.19943 0.00000 -270.11962 0.00000 DYNA PRESS> 0.00000 -50.79693 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 -395.70395 240.74672 -636.45068 291.57464 DYNA PROP> 20.21459 -393.39283 247.12622 2.31112 747.18319 DYNA INTERN> 77.66516 127.30924 0.00000 32.14618 38.69490 DYNA EXTERN> -178.28826 -457.41924 0.00000 -276.55867 0.00000 DYNA PRESS> 0.00000 -498.12213 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 -395.37154 238.33451 -633.70605 288.65315 DYNA PROP> 21.02288 -393.49073 245.21658 1.88081 696.75561 DYNA INTERN> 81.63542 126.60765 0.00000 28.35866 37.72162 DYNA EXTERN> -169.58100 -459.70217 0.00000 -278.74623 0.00000 DYNA PRESS> 0.00000 -464.50374 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -392.88842 246.33143 -639.21986 298.33842 AVER PROP> 20.97541 -390.58561 253.24039 2.30281 241.01879 AVER INTERN> 79.83020 110.04555 0.00000 36.55744 36.00238 AVER EXTERN> -163.25306 -466.42268 0.00000 -271.97969 0.00000 AVER PRESS> 0.00000 -160.67919 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2326.00000 7.19340 9.91646 10.33244 12.01009 FLUC PROP> 0.74082 7.22961 9.70682 0.38925 259.43085 FLUC INTERN> 6.76459 7.54730 0.00000 4.90114 4.62970 FLUC EXTERN> 7.13632 6.81942 0.00000 2.89068 0.00000 FLUC PRESS> 0.00000 172.95390 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.34280689E-03 2.34280689E-03 E AT STEP 0 : -391.75819 -391.75819 CORR. COEFFICIENT : 9.35471886E-02 9.35471886E-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> 1163000 2326.00000 -395.37154 238.33451 -633.70605 288.65315 DYNA PROP> 21.02288 -391.78621 245.21658 3.58533 696.75561 DYNA INTERN> 81.63542 126.60765 0.00000 28.35866 37.72162 DYNA EXTERN> -169.58100 -459.70217 0.00000 -278.74623 0.00000 DYNA PRESS> 0.00000 -464.50374 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 -395.51368 234.78904 -630.30271 284.35913 DYNA PROP> 21.63769 -393.58490 241.70984 1.92878 64.29559 DYNA INTERN> 83.68724 109.77739 0.00000 24.26104 41.06700 DYNA EXTERN> -145.61338 -470.84686 0.00000 -272.63515 0.00000 DYNA PRESS> 0.00000 -42.86372 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 -396.01260 258.53370 -654.54629 313.11691 DYNA PROP> 19.57386 -393.55922 264.83910 2.45337 124.23874 DYNA INTERN> 65.16889 115.13420 0.00000 44.31745 31.78443 DYNA EXTERN> -169.62622 -463.72906 0.00000 -277.59598 0.00000 DYNA PRESS> 0.00000 -82.82583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98789 OLD TEMPERATURE - 313.1169 NEW TEMPERATURE - 305.5792 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3629692 VELOCITY : 9.63683164E-15 1.00008174E-14 -5.71560391E-03 ANGULAR MOMENTUM : -113.19391 187.79703 5.04164244E-12 KINETIC ENERGY : 5.74496064E-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> 1163200 2326.40000 -402.34188 252.20442 -654.54629 305.45135 DYNA PROP> 19.57386 -400.23777 258.50740 2.10410 123.29981 DYNA INTERN> 65.16889 115.13420 0.00000 44.31745 31.78443 DYNA EXTERN> -169.62622 -463.72906 0.00000 -277.59598 0.00000 DYNA PRESS> 0.00000 -82.19988 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 -401.37812 234.14341 -635.52153 283.57720 DYNA PROP> 20.95096 -399.79229 241.10272 1.58583 109.58698 DYNA INTERN> 81.44052 103.11617 0.00000 40.49349 40.56788 DYNA EXTERN> -161.77966 -465.75237 0.00000 -273.60755 0.00000 DYNA PRESS> 0.00000 -73.05799 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 -401.57624 229.65204 -631.22827 278.13757 DYNA PROP> 20.57863 -399.76460 236.34304 1.81164 725.30882 DYNA INTERN> 82.80829 114.95061 0.00000 45.61045 39.60266 DYNA EXTERN> -172.41136 -467.80412 0.00000 -273.98480 0.00000 DYNA PRESS> 0.00000 -483.53922 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.57624 229.65204 -631.22827 278.13757 DYNA PROP> 20.57863 -400.45050 236.34304 1.12573 725.30882 DYNA INTERN> 82.80829 114.95061 0.00000 45.61045 39.60266 DYNA EXTERN> -172.41136 -467.80412 0.00000 -273.98480 0.00000 DYNA PRESS> 0.00000 -483.53922 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 -401.75099 234.97009 -636.72107 284.57840 DYNA PROP> 20.44876 -399.75219 241.42895 1.99880 426.08256 DYNA INTERN> 79.57821 108.71103 0.00000 40.81785 38.34238 DYNA EXTERN> -161.68420 -469.05721 0.00000 -273.42913 0.00000 DYNA PRESS> 0.00000 -284.05504 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 -401.42695 243.92888 -645.35583 295.42863 DYNA PROP> 20.66352 -399.59190 250.52614 1.83505 112.07229 DYNA INTERN> 74.75223 107.01570 0.00000 38.38210 33.69632 DYNA EXTERN> -165.91343 -468.22542 0.00000 -265.06332 0.00000 DYNA PRESS> 0.00000 -74.71486 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.42695 243.92888 -645.35583 295.42863 DYNA PROP> 20.66352 -396.06363 250.52614 5.36332 112.07229 DYNA INTERN> 74.75223 107.01570 0.00000 38.38210 33.69632 DYNA EXTERN> -165.91343 -468.22542 0.00000 -265.06332 0.00000 DYNA PRESS> 0.00000 -74.71486 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 -401.83076 243.49985 -645.33061 294.90902 DYNA PROP> 20.66640 -399.55914 249.99358 2.27163 153.44907 DYNA INTERN> 84.13287 108.70945 0.00000 32.93748 38.55907 DYNA EXTERN> -167.25285 -477.13064 0.00000 -265.28599 0.00000 DYNA PRESS> 0.00000 -102.29938 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 -401.38854 235.81061 -637.19915 285.59638 DYNA PROP> 21.83391 -399.78071 242.92872 1.60782 80.87043 DYNA INTERN> 79.92151 114.15921 0.00000 35.24431 38.58413 DYNA EXTERN> -174.60845 -458.73390 0.00000 -271.76595 0.00000 DYNA PRESS> 0.00000 -53.91362 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.38854 235.81061 -637.19915 285.59638 DYNA PROP> 21.83391 -398.98975 242.92872 2.39879 80.87043 DYNA INTERN> 79.92151 114.15921 0.00000 35.24431 38.58413 DYNA EXTERN> -174.60845 -458.73390 0.00000 -271.76595 0.00000 DYNA PRESS> 0.00000 -53.91362 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 -401.91855 230.25589 -632.17444 278.86891 DYNA PROP> 20.38609 -399.68878 236.87071 2.22977 683.33908 DYNA INTERN> 89.20932 107.94575 0.00000 32.41353 41.98243 DYNA EXTERN> -171.34134 -460.23422 0.00000 -272.14991 0.00000 DYNA PRESS> 0.00000 -455.55939 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 -401.53543 243.13974 -644.67517 294.47289 DYNA PROP> 20.91574 -399.71254 250.10112 1.82289 451.02617 DYNA INTERN> 77.17756 109.84616 0.00000 29.21465 37.86755 DYNA EXTERN> -166.16711 -465.32518 0.00000 -267.28880 0.00000 DYNA PRESS> 0.00000 -300.68411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.63214 245.79822 -646.43036 297.69264 AVER PROP> 20.42656 -398.47144 252.27982 2.16070 255.69419 AVER INTERN> 77.83586 108.46713 0.00000 35.29438 38.61844 AVER EXTERN> -167.41937 -467.02619 0.00000 -272.20062 0.00000 AVER PRESS> 0.00000 -170.46279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2328.00000 2.47618 8.80204 8.68080 10.66038 FLUC PROP> 0.55923 2.46806 8.60155 0.34429 253.33594 FLUC INTERN> 6.12818 6.62726 0.00000 4.91218 4.44762 FLUC EXTERN> 7.04608 5.82664 0.00000 4.03315 0.00000 FLUC PRESS> 0.00000 168.89062 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.80760963E-03 -5.80760963E-03 E AT STEP 0 : -395.56473 -395.56473 CORR. COEFFICIENT : -0.67928260 -0.67928260 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.53543 243.13974 -644.67517 294.47289 DYNA PROP> 20.91574 -397.20055 250.10112 4.33488 451.02617 DYNA INTERN> 77.17756 109.84616 0.00000 29.21465 37.86755 DYNA EXTERN> -166.16711 -465.32518 0.00000 -267.28880 0.00000 DYNA PRESS> 0.00000 -300.68411 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 -402.11868 243.37587 -645.49455 294.75886 DYNA PROP> 19.94852 -399.74458 249.78392 2.37410 803.23019 DYNA INTERN> 72.59862 123.93539 0.00000 32.34207 37.07197 DYNA EXTERN> -183.63114 -454.83100 0.00000 -272.98046 0.00000 DYNA PRESS> 0.00000 -535.48680 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 -401.89733 239.75139 -641.64871 290.36916 DYNA PROP> 20.55733 -399.74112 246.39478 2.15620 522.61738 DYNA INTERN> 79.88925 98.15044 0.00000 35.05598 43.01309 DYNA EXTERN> -159.11947 -466.75075 0.00000 -271.88725 0.00000 DYNA PRESS> 0.00000 -348.41159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89733 239.75139 -641.64871 290.36916 DYNA PROP> 20.55733 -401.40101 246.39478 0.49632 522.61738 DYNA INTERN> 79.88925 98.15044 0.00000 35.05598 43.01309 DYNA EXTERN> -159.11947 -466.75075 0.00000 -271.88725 0.00000 DYNA PRESS> 0.00000 -348.41159 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 -402.08977 256.23443 -658.32420 310.33221 DYNA PROP> 20.64421 -399.49465 262.79498 2.59512 820.88262 DYNA INTERN> 78.84721 95.54657 0.00000 35.02653 35.50749 DYNA EXTERN> -165.57542 -468.72336 0.00000 -268.95324 0.00000 DYNA PRESS> 0.00000 -547.25508 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 -402.50123 249.16149 -651.66273 301.76599 DYNA PROP> 19.70543 -399.79721 255.45510 2.70402 103.18449 DYNA INTERN> 65.10052 98.29307 0.00000 40.36958 41.19165 DYNA EXTERN> -170.82772 -453.32865 0.00000 -272.46117 0.00000 DYNA PRESS> 0.00000 -68.78966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.50123 249.16149 -651.66273 301.76599 DYNA PROP> 19.70543 -400.35578 255.45510 2.14545 103.18449 DYNA INTERN> 65.10052 98.29307 0.00000 40.36958 41.19165 DYNA EXTERN> -170.82772 -453.32865 0.00000 -272.46117 0.00000 DYNA PRESS> 0.00000 -68.78966 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 -402.15275 254.70105 -656.85380 308.47508 DYNA PROP> 20.90562 -399.86453 261.42810 2.28822 617.85691 DYNA INTERN> 85.89338 97.54165 0.00000 35.22765 33.47161 DYNA EXTERN> -178.95704 -459.74592 0.00000 -270.28512 0.00000 DYNA PRESS> 0.00000 -411.90461 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 -401.99320 235.42421 -637.41740 285.12840 DYNA PROP> 21.20390 -399.87315 242.11640 2.12005 99.63980 DYNA INTERN> 79.07846 107.17522 0.00000 38.82674 37.04764 DYNA EXTERN> -158.25546 -469.02434 0.00000 -272.26566 0.00000 DYNA PRESS> 0.00000 -66.42654 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99320 235.42421 -637.41740 285.12840 DYNA PROP> 21.20390 -399.00573 242.11640 2.98746 99.63980 DYNA INTERN> 79.07846 107.17522 0.00000 38.82674 37.04764 DYNA EXTERN> -158.25546 -469.02434 0.00000 -272.26566 0.00000 DYNA PRESS> 0.00000 -66.42654 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 -402.11074 244.31415 -646.42489 295.89524 DYNA PROP> 20.80144 -399.87906 250.88215 2.23168 475.68979 DYNA INTERN> 81.81699 106.19979 0.00000 39.98979 34.69242 DYNA EXTERN> -170.01017 -468.79352 0.00000 -270.32019 0.00000 DYNA PRESS> 0.00000 -317.12653 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 -401.96738 241.54702 -643.51440 292.54390 DYNA PROP> 20.63535 -399.72479 248.16017 2.24258 298.18136 DYNA INTERN> 72.23187 100.86278 0.00000 42.20962 36.58182 DYNA EXTERN> -174.32977 -451.73425 0.00000 -269.33647 0.00000 DYNA PRESS> 0.00000 -198.78757 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.96738 241.54702 -643.51440 292.54390 DYNA PROP> 20.63535 -399.50451 248.16017 2.46287 298.18136 DYNA INTERN> 72.23187 100.86278 0.00000 42.20962 36.58182 DYNA EXTERN> -174.32977 -451.73425 0.00000 -269.33647 0.00000 DYNA PRESS> 0.00000 -198.78757 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 -401.20581 242.80642 -644.01223 294.06919 DYNA PROP> 21.58276 -399.53251 249.96313 1.67330 158.23092 DYNA INTERN> 82.24720 98.82144 0.00000 50.04961 37.07763 DYNA EXTERN> -173.32067 -472.37340 0.00000 -266.51405 0.00000 DYNA PRESS> 0.00000 -105.48728 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 -402.29360 244.77042 -647.06402 296.44785 DYNA PROP> 20.23589 -399.53672 251.05078 2.75688 25.35500 DYNA INTERN> 72.26031 99.08589 0.00000 47.94632 37.08818 DYNA EXTERN> -163.39671 -472.20722 0.00000 -267.84079 0.00000 DYNA PRESS> 0.00000 -16.90333 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.96207 245.01569 -646.97776 296.74489 AVER PROP> 20.68416 -399.74433 251.67100 2.21774 264.62982 AVER INTERN> 77.78175 107.21364 0.00000 35.86675 37.17944 AVER EXTERN> -169.59433 -465.42603 0.00000 -269.99898 0.00000 AVER PRESS> 0.00000 -176.41988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2330.00000 0.45099 8.53037 8.81846 10.33135 FLUC PROP> 0.74636 0.13306 8.25571 0.47689 245.22612 FLUC INTERN> 6.21077 7.26126 0.00000 5.88782 3.94106 FLUC EXTERN> 7.28193 8.54672 0.00000 2.26863 0.00000 FLUC PRESS> 0.00000 163.48408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.90470862E-05 1.90470862E-05 E AT STEP 0 : -399.75386 -399.75386 CORR. COEFFICIENT : 4.13241925E-02 4.13241925E-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> 1165000 2330.00000 -402.29360 244.77042 -647.06402 296.44785 DYNA PROP> 20.23589 -401.71155 251.05078 0.58205 25.35500 DYNA INTERN> 72.26031 99.08589 0.00000 47.94632 37.08818 DYNA EXTERN> -163.39671 -472.20722 0.00000 -267.84079 0.00000 DYNA PRESS> 0.00000 -16.90333 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 -401.76282 255.41237 -657.17520 309.33659 DYNA PROP> 20.92537 -399.60488 262.31133 2.15794 106.47340 DYNA INTERN> 66.17465 115.25338 0.00000 42.09191 36.93880 DYNA EXTERN> -172.78658 -476.27662 0.00000 -268.57074 0.00000 DYNA PRESS> 0.00000 -70.98227 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 -402.01870 234.79215 -636.81085 284.36290 DYNA PROP> 21.46017 -399.57712 241.77826 2.44158 634.76787 DYNA INTERN> 90.17734 101.88312 0.00000 44.76563 31.71890 DYNA EXTERN> -167.49504 -472.25403 0.00000 -265.60677 0.00000 DYNA PRESS> 0.00000 -423.17858 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> 1165200 2330.40000 -402.01870 234.79215 -636.81085 284.36290 DYNA PROP> 21.46017 -399.71803 241.77826 2.30067 634.76787 DYNA INTERN> 90.17734 101.88312 0.00000 44.76563 31.71890 DYNA EXTERN> -167.49504 -472.25403 0.00000 -265.60677 0.00000 DYNA PRESS> 0.00000 -423.17858 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 -401.82453 242.07075 -643.89528 293.17820 DYNA PROP> 21.26407 -399.79378 249.38923 2.03075 786.26897 DYNA INTERN> 83.10045 114.13811 0.00000 30.76502 35.85769 DYNA EXTERN> -178.49289 -456.98101 0.00000 -272.28265 0.00000 DYNA PRESS> 0.00000 -524.17931 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 -402.14510 233.17579 -635.32089 282.40528 DYNA PROP> 21.26067 -399.71074 240.16197 2.43436 388.42286 DYNA INTERN> 77.80151 115.61917 0.00000 29.38473 35.82553 DYNA EXTERN> -165.84875 -454.70738 0.00000 -273.39570 0.00000 DYNA PRESS> 0.00000 -258.94857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.14510 233.17579 -635.32089 282.40528 DYNA PROP> 21.26067 -398.47122 240.16197 3.67388 388.42286 DYNA INTERN> 77.80151 115.61917 0.00000 29.38473 35.82553 DYNA EXTERN> -165.84875 -454.70738 0.00000 -273.39570 0.00000 DYNA PRESS> 0.00000 -258.94857 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 -402.34225 259.26201 -661.60427 313.99899 DYNA PROP> 20.55886 -399.73447 265.94310 2.60779 701.49279 DYNA INTERN> 79.43764 103.68469 0.00000 32.49555 36.84210 DYNA EXTERN> -179.07034 -462.77069 0.00000 -272.22322 0.00000 DYNA PRESS> 0.00000 -467.66186 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 -401.52874 230.28456 -631.81330 278.90364 DYNA PROP> 21.76539 -399.77615 237.53466 1.75259 -341.21574 DYNA INTERN> 80.68848 114.83048 0.00000 28.00156 32.88554 DYNA EXTERN> -152.53088 -467.11185 0.00000 -268.57662 0.00000 DYNA PRESS> 0.00000 227.47716 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.52874 230.28456 -631.81330 278.90364 DYNA PROP> 21.76539 -399.20347 237.53466 2.32527 -341.21574 DYNA INTERN> 80.68848 114.83048 0.00000 28.00156 32.88554 DYNA EXTERN> -152.53088 -467.11185 0.00000 -268.57662 0.00000 DYNA PRESS> 0.00000 227.47716 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 -402.21862 251.06015 -653.27877 304.06550 DYNA PROP> 21.46215 -399.76858 257.97575 2.45004 262.85870 DYNA INTERN> 76.99692 99.29185 0.00000 35.91217 44.51459 DYNA EXTERN> -170.46181 -471.06888 0.00000 -268.46361 0.00000 DYNA PRESS> 0.00000 -175.23913 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 -402.10036 243.47144 -645.57180 294.87461 DYNA PROP> 21.61320 -399.72213 250.58433 2.37824 561.80907 DYNA INTERN> 76.54278 114.99065 0.00000 38.27791 32.52715 DYNA EXTERN> -170.66759 -467.19285 0.00000 -270.04986 0.00000 DYNA PRESS> 0.00000 -374.53938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.10036 243.47144 -645.57180 294.87461 DYNA PROP> 21.61320 -401.34824 250.58433 0.75213 561.80907 DYNA INTERN> 76.54278 114.99065 0.00000 38.27791 32.52715 DYNA EXTERN> -170.66759 -467.19285 0.00000 -270.04986 0.00000 DYNA PRESS> 0.00000 -374.53938 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 -402.06544 257.49905 -659.56449 311.86382 DYNA PROP> 20.72226 -399.34607 264.22279 2.71937 454.49971 DYNA INTERN> 74.78641 104.17560 0.00000 35.98499 37.87492 DYNA EXTERN> -170.82843 -477.44506 0.00000 -264.11292 0.00000 DYNA PRESS> 0.00000 -302.99981 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 -401.90032 244.16818 -646.06850 295.71845 DYNA PROP> 21.16920 -399.57525 251.18146 2.32507 417.66249 DYNA INTERN> 73.32358 111.76042 0.00000 38.94115 40.68640 DYNA EXTERN> -178.18216 -463.91242 0.00000 -268.68547 0.00000 DYNA PRESS> 0.00000 -278.44166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.97229 245.84673 -647.81902 297.75139 AVER PROP> 21.16462 -399.65067 252.81138 2.32162 235.15689 AVER INTERN> 78.87791 109.34671 0.00000 34.67841 35.24210 AVER EXTERN> -167.82532 -469.54277 0.00000 -268.59606 0.00000 AVER PRESS> 0.00000 -156.77126 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2332.00000 0.41739 8.72652 8.96403 10.56892 FLUC PROP> 0.67446 0.14322 8.49335 0.43138 280.66492 FLUC INTERN> 6.57168 6.87019 0.00000 4.68883 4.01527 FLUC EXTERN> 7.33841 9.40252 0.00000 3.16348 0.00000 FLUC PRESS> 0.00000 187.10995 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 5.77002988E-05 5.77002988E-05 E AT STEP 0 : -399.67955 -399.67955 CORR. COEFFICIENT : 0.11629698 0.11629698 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.90032 244.16818 -646.06850 295.71845 DYNA PROP> 21.16920 -399.74807 251.18146 2.15226 417.66249 DYNA INTERN> 73.32358 111.76042 0.00000 38.94115 40.68640 DYNA EXTERN> -178.18216 -463.91242 0.00000 -268.68547 0.00000 DYNA PRESS> 0.00000 -278.44166 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 -401.44802 230.41090 -631.85892 279.05665 DYNA PROP> 22.09653 -399.59739 237.95747 1.85064 374.24943 DYNA INTERN> 86.11903 118.22190 0.00000 33.07093 35.57706 DYNA EXTERN> -170.18404 -464.05660 0.00000 -270.60721 0.00000 DYNA PRESS> 0.00000 -249.49962 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 -401.85559 257.61382 -659.46942 312.00282 DYNA PROP> 21.37249 -399.70036 264.99397 2.15523 463.14746 DYNA INTERN> 83.63791 96.29115 0.00000 38.41399 34.80101 DYNA EXTERN> -161.79218 -480.95182 0.00000 -269.86946 0.00000 DYNA PRESS> 0.00000 -308.76498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.85559 257.61382 -659.46942 312.00282 DYNA PROP> 21.37249 -401.18603 264.99397 0.66956 463.14746 DYNA INTERN> 83.63791 96.29115 0.00000 38.41399 34.80101 DYNA EXTERN> -161.79218 -480.95182 0.00000 -269.86946 0.00000 DYNA PRESS> 0.00000 -308.76498 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 -402.71595 253.93739 -656.65334 307.55020 DYNA PROP> 20.90563 -399.72537 260.56916 2.99058 232.67708 DYNA INTERN> 87.73616 103.07257 0.00000 27.04403 29.55995 DYNA EXTERN> -165.49800 -467.56960 0.00000 -270.99845 0.00000 DYNA PRESS> 0.00000 -155.11805 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 -402.49417 254.26344 -656.75761 307.94509 DYNA PROP> 20.98988 -399.76841 261.04112 2.72576 93.91933 DYNA INTERN> 73.24078 121.66323 0.00000 23.83178 29.43070 DYNA EXTERN> -163.54971 -470.99705 0.00000 -270.37735 0.00000 DYNA PRESS> 0.00000 -62.61289 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.49417 254.26344 -656.75761 307.94509 DYNA PROP> 20.98988 -399.99985 261.04112 2.49432 93.91933 DYNA INTERN> 73.24078 121.66323 0.00000 23.83178 29.43070 DYNA EXTERN> -163.54971 -470.99705 0.00000 -270.37735 0.00000 DYNA PRESS> 0.00000 -62.61289 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 -402.47110 245.30424 -647.77533 297.09436 DYNA PROP> 20.46489 -399.60013 251.97200 2.87097 214.93750 DYNA INTERN> 70.19948 112.19784 0.00000 32.88826 45.24916 DYNA EXTERN> -156.80365 -484.46701 0.00000 -267.03940 0.00000 DYNA PRESS> 0.00000 -143.29167 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 -401.63109 237.71739 -639.34848 287.90574 DYNA PROP> 21.50170 -399.67241 244.90091 1.95868 -126.32417 DYNA INTERN> 76.03613 119.48546 0.00000 39.29802 44.06338 DYNA EXTERN> -164.91085 -481.57286 0.00000 -271.74777 0.00000 DYNA PRESS> 0.00000 84.21611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.63109 237.71739 -639.34848 287.90574 DYNA PROP> 21.50170 -399.83573 244.90091 1.79536 -126.32417 DYNA INTERN> 76.03613 119.48546 0.00000 39.29802 44.06338 DYNA EXTERN> -164.91085 -481.57286 0.00000 -271.74777 0.00000 DYNA PRESS> 0.00000 84.21611 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 -402.56726 256.34788 -658.91514 310.46961 DYNA PROP> 20.28070 -399.57826 262.65421 2.98900 290.30409 DYNA INTERN> 80.00415 103.50543 0.00000 41.56706 30.51933 DYNA EXTERN> -167.41927 -479.49330 0.00000 -267.59854 0.00000 DYNA PRESS> 0.00000 -193.53606 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 -401.87174 259.46493 -661.33666 314.24475 DYNA PROP> 21.16063 -399.47108 266.34586 2.40066 295.01991 DYNA INTERN> 85.19259 105.64505 0.00000 35.92778 32.71852 DYNA EXTERN> -175.11993 -485.33381 0.00000 -260.36686 0.00000 DYNA PRESS> 0.00000 -196.67994 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.87174 259.46493 -661.33666 314.24475 DYNA PROP> 21.16063 -399.67674 266.34586 2.19499 295.01991 DYNA INTERN> 85.19259 105.64505 0.00000 35.92778 32.71852 DYNA EXTERN> -175.11993 -485.33381 0.00000 -260.36686 0.00000 DYNA PRESS> 0.00000 -196.67994 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 -401.87498 247.25767 -649.13265 299.46022 DYNA PROP> 21.06112 -399.41027 254.12448 2.46471 10.47158 DYNA INTERN> 76.63849 108.01193 0.00000 31.78984 43.18363 DYNA EXTERN> -173.45324 -473.21951 0.00000 -262.08379 0.00000 DYNA PRESS> 0.00000 -6.98105 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 -401.98440 250.89483 -652.87923 303.86527 DYNA PROP> 20.83538 -399.49591 257.84003 2.48849 41.04044 DYNA INTERN> 78.40876 107.26592 0.00000 36.10518 37.95803 DYNA EXTERN> -173.59951 -472.43604 0.00000 -266.58157 0.00000 DYNA PRESS> 0.00000 -27.36029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.95407 246.36964 -648.32371 298.38470 AVER PROP> 21.21586 -399.60363 253.42194 2.35044 260.24546 AVER INTERN> 80.68570 110.16283 0.00000 34.64499 34.87856 AVER EXTERN> -167.47781 -473.61006 0.00000 -267.60793 0.00000 AVER PRESS> 0.00000 -173.49698 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2334.00000 0.41878 9.10474 9.32655 11.02699 FLUC PROP> 0.67284 0.13873 8.87779 0.42979 248.51454 FLUC INTERN> 6.61965 6.64863 0.00000 4.54034 4.40389 FLUC EXTERN> 6.69257 7.40796 0.00000 3.60029 0.00000 FLUC PRESS> 0.00000 165.67636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.30543209E-04 2.30543209E-04 E AT STEP 0 : -399.71902 -399.71902 CORR. COEFFICIENT : 0.47970764 0.47970764 VELOCITIES HAVE BEEN SCALED - 0.98648 OLD TEMPERATURE - 303.8653 NEW TEMPERATURE - 295.7066 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.4451872 VELOCITY : -2.19892730E-14 -1.29233096E-14 7.93047053E-03 ANGULAR MOMENTUM : 46.470906 -457.99254 1.68192163E-10 KINETIC ENERGY : 0.11060142 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.03924 243.83999 -652.87923 295.32097 DYNA PROP> 20.83538 -406.72526 250.78429 2.31398 40.39883 DYNA INTERN> 78.40876 107.26592 0.00000 36.10518 37.95803 DYNA EXTERN> -173.59951 -472.43604 0.00000 -266.58157 0.00000 DYNA PRESS> 0.00000 -26.93256 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 -408.93638 244.94234 -653.87872 296.65606 DYNA PROP> 21.17473 -406.72804 252.05466 2.20834 207.62948 DYNA INTERN> 81.90147 99.02323 0.00000 34.85854 36.33498 DYNA EXTERN> -168.94580 -474.34643 0.00000 -262.70472 0.00000 DYNA PRESS> 0.00000 -138.41965 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 -409.19077 251.42196 -660.61273 304.50369 DYNA PROP> 20.82586 -406.63310 258.20845 2.55767 473.07306 DYNA INTERN> 69.59847 117.98691 0.00000 30.63318 34.80735 DYNA EXTERN> -170.44232 -481.60841 0.00000 -261.58791 0.00000 DYNA PRESS> 0.00000 -315.38204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.19077 251.42196 -660.61273 304.50369 DYNA PROP> 20.82586 -406.73621 258.20845 2.45456 473.07306 DYNA INTERN> 69.59847 117.98691 0.00000 30.63318 34.80735 DYNA EXTERN> -170.44232 -481.60841 0.00000 -261.58791 0.00000 DYNA PRESS> 0.00000 -315.38204 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 -408.18268 228.41876 -636.60144 276.64392 DYNA PROP> 21.91464 -406.66810 236.25468 1.51458 269.50518 DYNA INTERN> 86.53226 112.16279 0.00000 37.04508 35.46179 DYNA EXTERN> -166.92796 -471.80226 0.00000 -269.07314 0.00000 DYNA PRESS> 0.00000 -179.67012 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 -409.41944 250.69512 -660.11456 303.62341 DYNA PROP> 19.85941 -406.76464 257.20771 2.65480 482.13556 DYNA INTERN> 71.83762 119.24766 0.00000 30.00549 33.64762 DYNA EXTERN> -169.63443 -474.53532 0.00000 -270.68321 0.00000 DYNA PRESS> 0.00000 -321.42371 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> 1167400 2334.80000 -409.41944 250.69512 -660.11456 303.62341 DYNA PROP> 19.85941 -406.55501 257.20771 2.86443 482.13556 DYNA INTERN> 71.83762 119.24766 0.00000 30.00549 33.64762 DYNA EXTERN> -169.63443 -474.53532 0.00000 -270.68321 0.00000 DYNA PRESS> 0.00000 -321.42371 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 -409.37291 240.00822 -649.38114 290.68022 DYNA PROP> 20.46154 -406.70284 246.46455 2.67008 373.97674 DYNA INTERN> 88.00962 109.09051 0.00000 33.45403 29.52325 DYNA EXTERN> -182.77230 -455.75624 0.00000 -270.93001 0.00000 DYNA PRESS> 0.00000 -249.31783 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 -409.45536 252.84846 -662.30382 306.23136 DYNA PROP> 20.15802 -406.63772 259.14897 2.81764 399.79717 DYNA INTERN> 85.27642 103.07708 0.00000 32.45881 33.14662 DYNA EXTERN> -176.21811 -479.36353 0.00000 -260.68111 0.00000 DYNA PRESS> 0.00000 -266.53144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.45536 252.84846 -662.30382 306.23136 DYNA PROP> 20.15802 -409.32084 259.14897 0.13452 399.79717 DYNA INTERN> 85.27642 103.07708 0.00000 32.45881 33.14662 DYNA EXTERN> -176.21811 -479.36353 0.00000 -260.68111 0.00000 DYNA PRESS> 0.00000 -266.53144 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 -409.00826 261.42479 -670.43304 316.61838 DYNA PROP> 19.98444 -406.60038 268.07028 2.40788 -348.40244 DYNA INTERN> 64.85830 108.24343 0.00000 29.79184 32.71579 DYNA EXTERN> -163.83074 -478.92015 0.00000 -263.29152 0.00000 DYNA PRESS> 0.00000 232.26830 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 -408.86954 249.70170 -658.57124 302.42024 DYNA PROP> 21.31128 -406.73743 256.80818 2.13211 235.23384 DYNA INTERN> 76.99375 106.96209 0.00000 32.12800 35.35954 DYNA EXTERN> -162.42119 -476.47178 0.00000 -271.12164 0.00000 DYNA PRESS> 0.00000 -156.82256 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> 1167800 2335.60000 -408.86954 249.70170 -658.57124 302.42024 DYNA PROP> 21.31128 -405.59670 256.80818 3.27284 235.23384 DYNA INTERN> 76.99375 106.96209 0.00000 32.12800 35.35954 DYNA EXTERN> -162.42119 -476.47178 0.00000 -271.12164 0.00000 DYNA PRESS> 0.00000 -156.82256 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 -409.19279 247.84697 -657.03976 300.17394 DYNA PROP> 20.60557 -406.79492 254.67811 2.39787 6.62310 DYNA INTERN> 74.82387 116.26235 0.00000 28.76547 36.92916 DYNA EXTERN> -167.36440 -479.89202 0.00000 -266.56420 0.00000 DYNA PRESS> 0.00000 -4.41540 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 -408.97281 228.79371 -637.76651 277.09803 DYNA PROP> 20.73028 -406.84991 235.69271 2.12290 -297.69508 DYNA INTERN> 73.95974 113.18164 0.00000 35.36240 33.49943 DYNA EXTERN> -153.25780 -478.36461 0.00000 -262.14732 0.00000 DYNA PRESS> 0.00000 198.46339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.00698 243.46774 -652.47472 294.87014 AVER PROP> 20.89689 -406.70608 250.37053 2.30090 251.12227 AVER INTERN> 80.09629 110.12506 0.00000 32.30344 36.28395 AVER EXTERN> -169.31509 -475.66361 0.00000 -266.30476 0.00000 AVER PRESS> 0.00000 -167.41484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2336.00000 0.36495 8.58818 8.81338 10.40137 FLUC PROP> 0.62260 0.09734 8.36588 0.38697 265.26740 FLUC INTERN> 6.67137 7.42235 0.00000 3.53055 4.24219 FLUC EXTERN> 7.45296 6.58711 0.00000 3.24313 0.00000 FLUC PRESS> 0.00000 176.84493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70396482E-04 -1.70396482E-04 E AT STEP 0 : -406.62080 -406.62080 CORR. COEFFICIENT : -0.50535442 -0.50535442 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.97281 228.79371 -637.76651 277.09803 DYNA PROP> 20.73028 -408.04403 235.69271 0.92878 -297.69508 DYNA INTERN> 73.95974 113.18164 0.00000 35.36240 33.49943 DYNA EXTERN> -153.25780 -478.36461 0.00000 -262.14732 0.00000 DYNA PRESS> 0.00000 198.46339 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 -408.95879 243.98847 -652.94726 295.50081 DYNA PROP> 20.66704 -406.71421 250.76139 2.24458 -47.93858 DYNA INTERN> 78.34860 113.18210 0.00000 29.04875 39.31539 DYNA EXTERN> -166.22281 -481.42626 0.00000 -265.19303 0.00000 DYNA PRESS> 0.00000 31.95905 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 -409.28794 246.69998 -655.98792 298.78478 DYNA PROP> 20.52627 -406.70715 253.29601 2.58079 786.61191 DYNA INTERN> 84.19121 107.42340 0.00000 27.84608 39.03552 DYNA EXTERN> -175.63128 -470.01797 0.00000 -268.83488 0.00000 DYNA PRESS> 0.00000 -524.40794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.28794 246.69998 -655.98792 298.78478 DYNA PROP> 20.52627 -408.38360 253.29601 0.90434 786.61191 DYNA INTERN> 84.19121 107.42340 0.00000 27.84608 39.03552 DYNA EXTERN> -175.63128 -470.01797 0.00000 -268.83488 0.00000 DYNA PRESS> 0.00000 -524.40794 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 -408.22932 220.06082 -628.29014 266.52140 DYNA PROP> 22.51446 -406.81147 227.82949 1.41785 569.78876 DYNA INTERN> 97.50206 114.84023 0.00000 33.52367 37.63864 DYNA EXTERN> -163.66564 -478.11306 0.00000 -270.01604 0.00000 DYNA PRESS> 0.00000 -379.85918 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 -408.23435 224.48014 -632.71449 271.87375 DYNA PROP> 22.00276 -406.80807 232.27497 1.42629 348.32821 DYNA INTERN> 88.22004 112.36207 0.00000 36.25893 41.21626 DYNA EXTERN> -177.06645 -462.40003 0.00000 -271.30531 0.00000 DYNA PRESS> 0.00000 -232.21880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.23435 224.48014 -632.71449 271.87375 DYNA PROP> 22.00276 -406.62547 232.27497 1.60889 348.32821 DYNA INTERN> 88.22004 112.36207 0.00000 36.25893 41.21626 DYNA EXTERN> -177.06645 -462.40003 0.00000 -271.30531 0.00000 DYNA PRESS> 0.00000 -232.21880 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 -409.22993 234.75491 -643.98484 284.31780 DYNA PROP> 20.15604 -406.69388 241.39333 2.53605 381.95256 DYNA INTERN> 73.51564 106.91108 0.00000 37.50583 43.48106 DYNA EXTERN> -174.46219 -458.99023 0.00000 -271.94604 0.00000 DYNA PRESS> 0.00000 -254.63504 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 -408.41510 230.84526 -639.26036 279.58272 DYNA PROP> 22.08718 -406.75843 238.33795 1.65667 570.33134 DYNA INTERN> 94.97862 112.78158 0.00000 27.10639 38.60195 DYNA EXTERN> -172.56841 -469.82235 0.00000 -270.33815 0.00000 DYNA PRESS> 0.00000 -380.22090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03631 OLD TEMPERATURE - 279.5827 NEW TEMPERATURE - 300.2536 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6948040 VELOCITY : 1.60870596E-15 8.97934665E-15 -4.95159634E-03 ANGULAR MOMENTUM : 397.94672 13.716641 1.33593866E-10 KINETIC ENERGY : 4.31174706E-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> 1168600 2337.20000 -391.60004 247.66032 -639.26036 299.94787 DYNA PROP> 22.08718 -389.10146 255.15794 2.49858 572.41244 DYNA INTERN> 94.97862 112.78158 0.00000 27.10639 38.60195 DYNA EXTERN> -172.56841 -469.82235 0.00000 -270.33815 0.00000 DYNA PRESS> 0.00000 -381.60829 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 -391.84926 249.96595 -641.81521 302.74028 DYNA PROP> 22.19813 -389.53916 257.35580 2.31010 -12.80039 DYNA INTERN> 93.23536 102.07554 0.00000 32.42065 39.56507 DYNA EXTERN> -163.50487 -476.32055 0.00000 -269.28641 0.00000 DYNA PRESS> 0.00000 8.53359 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 -391.61429 250.14102 -641.75531 302.95232 DYNA PROP> 22.65690 -389.44420 257.76543 2.17009 253.83292 DYNA INTERN> 81.83907 107.52905 0.00000 33.45389 46.06465 DYNA EXTERN> -169.66652 -472.46834 0.00000 -268.50711 0.00000 DYNA PRESS> 0.00000 -169.22195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98161 OLD TEMPERATURE - 302.9523 NEW TEMPERATURE - 291.9107 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7072721 VELOCITY : -2.10758837E-15 2.42248924E-15 -3.05580332E-03 ANGULAR MOMENTUM : 6.41993476E-02 25.386461 2.90729650E-11 KINETIC ENERGY : 1.64215296E-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> 1168800 2337.60000 -400.74817 241.00714 -641.75531 291.89004 DYNA PROP> 22.65690 -398.20712 248.62986 2.54104 252.79404 DYNA INTERN> 81.83907 107.52905 0.00000 33.45389 46.06465 DYNA EXTERN> -169.66652 -472.46834 0.00000 -268.50711 0.00000 DYNA PRESS> 0.00000 -168.52936 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 -402.25684 245.92702 -648.18386 297.84864 DYNA PROP> 20.53407 -398.86213 252.52811 3.39472 364.63931 DYNA INTERN> 75.81689 115.07346 0.00000 34.04914 39.66329 DYNA EXTERN> -168.53157 -475.58874 0.00000 -268.66635 0.00000 DYNA PRESS> 0.00000 -243.09287 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 -401.32320 245.17580 -646.49900 296.93880 DYNA PROP> 21.87834 -399.17341 252.72088 2.14979 242.28896 DYNA INTERN> 83.22845 114.48595 0.00000 35.22235 37.42840 DYNA EXTERN> -177.65843 -468.93252 0.00000 -270.27320 0.00000 DYNA PRESS> 0.00000 -161.52597 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.08651 244.41272 -648.49923 296.01462 AVER PROP> 21.15121 -401.74501 251.43900 2.34150 251.25577 AVER INTERN> 80.59357 109.59748 0.00000 32.95822 38.58490 AVER EXTERN> -169.14473 -472.27752 0.00000 -268.81116 0.00000 AVER PRESS> 0.00000 -167.50385 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2338.00000 6.74980 9.14253 9.05393 11.07276 FLUC PROP> 0.74508 6.79303 8.96880 0.42769 225.11710 FLUC INTERN> 6.60905 7.32817 0.00000 3.68928 4.28106 FLUC EXTERN> 6.59896 8.43469 0.00000 2.51350 0.00000 FLUC PRESS> 0.00000 150.07807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.57291983E-02 1.57291983E-02 E AT STEP 0 : -409.61747 -409.61747 CORR. COEFFICIENT : 0.66842448 0.66842448 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.32320 245.17580 -646.49900 296.93880 DYNA PROP> 21.87834 -401.35886 252.72088 -0.03566 242.28896 DYNA INTERN> 83.22845 114.48595 0.00000 35.22235 37.42840 DYNA EXTERN> -177.65843 -468.93252 0.00000 -270.27320 0.00000 DYNA PRESS> 0.00000 -161.52597 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 -400.60741 233.29405 -633.90146 282.54851 DYNA PROP> 23.04385 -399.11766 241.56743 1.48975 496.68950 DYNA INTERN> 88.83138 130.79981 0.00000 26.44886 35.21397 DYNA EXTERN> -162.33109 -484.38996 0.00000 -268.47443 0.00000 DYNA PRESS> 0.00000 -331.12633 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 -402.48872 255.41161 -657.90033 309.33567 DYNA PROP> 20.80104 -398.89471 261.95654 3.59401 392.93531 DYNA INTERN> 82.10657 104.78365 0.00000 36.72974 38.90868 DYNA EXTERN> -176.57390 -475.68185 0.00000 -268.17324 0.00000 DYNA PRESS> 0.00000 -261.95687 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48872 255.41161 -657.90033 309.33567 DYNA PROP> 20.80104 -400.03447 261.95654 2.45425 392.93531 DYNA INTERN> 82.10657 104.78365 0.00000 36.72974 38.90868 DYNA EXTERN> -176.57390 -475.68185 0.00000 -268.17324 0.00000 DYNA PRESS> 0.00000 -261.95687 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 -401.25672 242.06832 -643.32504 293.17526 DYNA PROP> 22.24578 -399.08943 249.62993 2.16729 -68.69131 DYNA INTERN> 89.38648 110.42246 0.00000 30.99813 28.90391 DYNA EXTERN> -161.41488 -479.23604 0.00000 -262.38510 0.00000 DYNA PRESS> 0.00000 45.79421 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 -401.09261 256.13484 -657.22745 310.21159 DYNA PROP> 21.87110 -398.80596 263.61308 2.28666 394.84861 DYNA INTERN> 80.64900 114.50072 0.00000 30.53482 40.30323 DYNA EXTERN> -179.49952 -477.22603 0.00000 -266.48967 0.00000 DYNA PRESS> 0.00000 -263.23241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98931 OLD TEMPERATURE - 310.2116 NEW TEMPERATURE - 303.6138 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8164580 VELOCITY : 9.99526182E-15 -4.66435871E-15 -5.94601282E-03 ANGULAR MOMENTUM : 25.707791 3.6621398 -2.76074721E-10 KINETIC ENERGY : 6.21748135E-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> 1169400 2338.80000 -406.60344 250.62401 -657.22745 303.53728 DYNA PROP> 21.87110 -404.11311 258.10123 2.49033 394.23245 DYNA INTERN> 80.64900 114.50072 0.00000 30.53482 40.30323 DYNA EXTERN> -179.49952 -477.22603 0.00000 -266.48967 0.00000 DYNA PRESS> 0.00000 -262.82163 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 -406.20352 253.95114 -660.15465 307.56685 DYNA PROP> 22.66215 -404.38611 261.72352 1.81741 -118.19753 DYNA INTERN> 78.03863 113.19290 0.00000 37.62630 34.28928 DYNA EXTERN> -170.77692 -490.64261 0.00000 -261.88223 0.00000 DYNA PRESS> 0.00000 78.79835 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 -406.21502 235.70101 -641.91604 285.46365 DYNA PROP> 22.28973 -404.48993 243.66324 1.72510 -66.29733 DYNA INTERN> 73.94370 114.39205 0.00000 39.31419 36.26849 DYNA EXTERN> -160.92081 -477.46301 0.00000 -267.45065 0.00000 DYNA PRESS> 0.00000 44.19822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.21502 235.70101 -641.91604 285.46365 DYNA PROP> 22.28973 -403.45058 243.66324 2.76444 -66.29733 DYNA INTERN> 73.94370 114.39205 0.00000 39.31419 36.26849 DYNA EXTERN> -160.92081 -477.46301 0.00000 -267.45065 0.00000 DYNA PRESS> 0.00000 44.19822 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 -406.00766 229.94594 -635.95360 278.49353 DYNA PROP> 22.26673 -404.15225 237.78777 1.85541 284.86468 DYNA INTERN> 87.37045 114.67518 0.00000 42.73556 34.26130 DYNA EXTERN> -174.54489 -477.68327 0.00000 -262.76793 0.00000 DYNA PRESS> 0.00000 -189.90979 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 -407.18327 250.60805 -657.79132 303.51795 DYNA PROP> 21.11749 -404.12472 257.37306 3.05855 269.09858 DYNA INTERN> 77.82029 115.51037 0.00000 33.55435 30.64211 DYNA EXTERN> -174.73646 -477.90773 0.00000 -262.67424 0.00000 DYNA PRESS> 0.00000 -179.39905 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.18327 250.60805 -657.79132 303.51795 DYNA PROP> 21.11749 -405.82204 257.37306 1.36123 269.09858 DYNA INTERN> 77.82029 115.51037 0.00000 33.55435 30.64211 DYNA EXTERN> -174.73646 -477.90773 0.00000 -262.67424 0.00000 DYNA PRESS> 0.00000 -179.39905 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 -406.08991 235.02133 -641.11123 284.64046 DYNA PROP> 22.23186 -404.36889 242.73180 1.72101 369.63730 DYNA INTERN> 93.07666 110.92130 0.00000 30.06782 44.85909 DYNA EXTERN> -176.35248 -480.91332 0.00000 -262.77030 0.00000 DYNA PRESS> 0.00000 -246.42487 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 -407.04428 244.11913 -651.16341 295.65905 DYNA PROP> 21.85003 -404.59110 251.27219 2.45318 370.11177 DYNA INTERN> 86.15320 87.98972 0.00000 36.88070 41.33287 DYNA EXTERN> -165.25469 -469.20624 0.00000 -269.05897 0.00000 DYNA PRESS> 0.00000 -246.74118 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.60170 247.63006 -652.23176 299.91122 AVER PROP> 21.58203 -402.17233 254.91449 2.42937 242.96357 AVER INTERN> 81.54136 108.99840 0.00000 34.17237 36.19977 AVER EXTERN> -170.37701 -478.21194 0.00000 -264.55472 0.00000 AVER PRESS> 0.00000 -161.97571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2340.00000 2.61985 8.51684 8.72409 10.31497 FLUC PROP> 0.78954 2.59717 8.20912 0.52463 256.94420 FLUC INTERN> 6.75764 7.39962 0.00000 4.89493 4.06888 FLUC EXTERN> 6.93880 6.54860 0.00000 3.22773 0.00000 FLUC PRESS> 0.00000 171.29613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -7.58321905E-03 -7.58321905E-03 E AT STEP 0 : -398.37693 -398.37693 CORR. COEFFICIENT : -0.84287198 -0.84287198 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.04428 244.11913 -651.16341 295.65905 DYNA PROP> 21.85003 -404.15206 251.27219 2.89222 370.11177 DYNA INTERN> 86.15320 87.98972 0.00000 36.88070 41.33287 DYNA EXTERN> -165.25469 -469.20624 0.00000 -269.05897 0.00000 DYNA PRESS> 0.00000 -246.74118 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 -407.24163 248.94215 -656.18378 301.50034 DYNA PROP> 20.73994 -404.54254 255.74285 2.69908 283.57188 DYNA INTERN> 74.60165 111.77678 0.00000 29.64174 34.02480 DYNA EXTERN> -165.52162 -474.25191 0.00000 -266.45521 0.00000 DYNA PRESS> 0.00000 -189.04792 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 -407.29034 244.20572 -651.49606 295.76391 DYNA PROP> 20.80153 -404.61099 250.82507 2.67935 -75.20840 DYNA INTERN> 73.48837 107.84790 0.00000 27.21047 46.07966 DYNA EXTERN> -168.38147 -469.46197 0.00000 -268.27901 0.00000 DYNA PRESS> 0.00000 50.13893 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.29034 244.20572 -651.49606 295.76391 DYNA PROP> 20.80153 -406.24706 250.82507 1.04328 -75.20840 DYNA INTERN> 73.48837 107.84790 0.00000 27.21047 46.07966 DYNA EXTERN> -168.38147 -469.46197 0.00000 -268.27901 0.00000 DYNA PRESS> 0.00000 50.13893 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 -407.14620 240.32621 -647.47241 291.06535 DYNA PROP> 20.92809 -404.34742 246.93225 2.79878 601.70159 DYNA INTERN> 84.57477 98.88288 0.00000 28.98267 47.70477 DYNA EXTERN> -172.20959 -467.46158 0.00000 -267.94632 0.00000 DYNA PRESS> 0.00000 -401.13439 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 -407.26436 244.73301 -651.99737 296.40254 DYNA PROP> 20.33527 -404.20344 251.12655 3.06092 366.76017 DYNA INTERN> 78.38472 104.55293 0.00000 39.41699 35.21543 DYNA EXTERN> -167.66423 -475.68861 0.00000 -266.21460 0.00000 DYNA PRESS> 0.00000 -244.50678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.26436 244.73301 -651.99737 296.40254 DYNA PROP> 20.33527 -405.10255 251.12655 2.16181 366.76017 DYNA INTERN> 78.38472 104.55293 0.00000 39.41699 35.21543 DYNA EXTERN> -167.66423 -475.68861 0.00000 -266.21460 0.00000 DYNA PRESS> 0.00000 -244.50678 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 -406.03446 239.99891 -646.03338 290.66895 DYNA PROP> 21.96445 -404.43915 247.77751 1.59532 -53.08649 DYNA INTERN> 79.12183 109.23993 0.00000 34.36245 44.07043 DYNA EXTERN> -166.84251 -482.20732 0.00000 -263.77817 0.00000 DYNA PRESS> 0.00000 35.39099 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 -407.10176 240.06005 -647.16181 290.74299 DYNA PROP> 20.49017 -404.36886 246.94619 2.73290 36.95797 DYNA INTERN> 67.99373 124.90019 0.00000 34.25460 34.38290 DYNA EXTERN> -173.60371 -469.13229 0.00000 -265.95724 0.00000 DYNA PRESS> 0.00000 -24.63865 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.10176 240.06005 -647.16181 290.74299 DYNA PROP> 20.49017 -401.27639 246.94619 5.82537 36.95797 DYNA INTERN> 67.99373 124.90019 0.00000 34.25460 34.38290 DYNA EXTERN> -173.60371 -469.13229 0.00000 -265.95724 0.00000 DYNA PRESS> 0.00000 -24.63865 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 -406.07163 227.11663 -633.18826 275.06688 DYNA PROP> 22.47448 -404.49668 235.12336 1.57495 453.52112 DYNA INTERN> 90.66894 111.42851 0.00000 36.98909 29.68018 DYNA EXTERN> -159.62182 -478.13547 0.00000 -264.19770 0.00000 DYNA PRESS> 0.00000 -302.34741 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 -406.98261 247.35395 -654.33656 299.57682 DYNA PROP> 21.36593 -404.35149 254.50021 2.63112 -363.30238 DYNA INTERN> 84.38254 95.59296 0.00000 35.10248 31.90839 DYNA EXTERN> -164.77763 -469.73047 0.00000 -266.81483 0.00000 DYNA PRESS> 0.00000 242.20159 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.98261 247.35395 -654.33656 299.57682 DYNA PROP> 21.36593 -401.51650 254.50021 5.46611 -363.30238 DYNA INTERN> 84.38254 95.59296 0.00000 35.10248 31.90839 DYNA EXTERN> -164.77763 -469.73047 0.00000 -266.81483 0.00000 DYNA PRESS> 0.00000 242.20159 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 -406.99643 244.77442 -651.77086 296.45269 DYNA PROP> 20.89185 -404.36422 251.88709 2.63221 354.17907 DYNA INTERN> 75.68308 112.92182 0.00000 37.66282 28.13898 DYNA EXTERN> -173.94891 -465.59196 0.00000 -266.63669 0.00000 DYNA PRESS> 0.00000 -236.11938 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 -406.28173 233.21197 -639.49371 282.44911 DYNA PROP> 22.64262 -404.45344 241.11181 1.82829 355.01075 DYNA INTERN> 89.21938 104.65496 0.00000 35.73206 36.01325 DYNA EXTERN> -178.94088 -461.56649 0.00000 -264.60599 0.00000 DYNA PRESS> 0.00000 -236.67383 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.81605 241.08942 -647.90547 291.98969 AVER PROP> 21.33653 -404.43425 248.23556 2.38181 254.29918 AVER INTERN> 80.44457 106.68976 0.00000 33.74090 36.67308 AVER EXTERN> -169.30041 -469.69230 0.00000 -266.46107 0.00000 AVER PRESS> 0.00000 -169.53278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2342.00000 0.41547 8.19159 8.49033 9.92105 FLUC PROP> 0.66372 0.11977 7.91543 0.43688 275.16114 FLUC INTERN> 6.13592 6.94131 0.00000 4.30282 4.38583 FLUC EXTERN> 6.94643 5.66126 0.00000 1.89482 0.00000 FLUC PRESS> 0.00000 183.44076 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.71152581E-04 1.71152581E-04 E AT STEP 0 : -404.51991 -404.51991 CORR. COEFFICIENT : 0.41252578 0.41252578 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.28173 233.21197 -639.49371 282.44911 DYNA PROP> 22.64262 -402.36061 241.11181 3.92113 355.01075 DYNA INTERN> 89.21938 104.65496 0.00000 35.73206 36.01325 DYNA EXTERN> -178.94088 -461.56649 0.00000 -264.60599 0.00000 DYNA PRESS> 0.00000 -236.67383 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 -406.91839 247.25480 -654.17319 299.45674 DYNA PROP> 21.19104 -404.17449 254.26629 2.74390 213.43360 DYNA INTERN> 79.54015 111.92946 0.00000 35.72822 30.55354 DYNA EXTERN> -181.71484 -467.73103 0.00000 -262.47870 0.00000 DYNA PRESS> 0.00000 -142.28907 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 -407.46401 250.31043 -657.77444 303.15749 DYNA PROP> 20.83076 -404.18090 256.91793 3.28311 -38.46001 DYNA INTERN> 79.18159 101.37537 0.00000 32.90306 32.09206 DYNA EXTERN> -169.12720 -469.75426 0.00000 -264.44506 0.00000 DYNA PRESS> 0.00000 25.64001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.46401 250.31043 -657.77444 303.15749 DYNA PROP> 20.83076 -406.13500 256.91793 1.32901 -38.46001 DYNA INTERN> 79.18159 101.37537 0.00000 32.90306 32.09206 DYNA EXTERN> -169.12720 -469.75426 0.00000 -264.44506 0.00000 DYNA PRESS> 0.00000 25.64001 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 -406.99147 246.03880 -653.03027 297.98401 DYNA PROP> 20.62464 -404.29846 252.83939 2.69301 29.72766 DYNA INTERN> 76.89131 105.70622 0.00000 32.42937 36.56225 DYNA EXTERN> -168.91939 -473.35453 0.00000 -262.34549 0.00000 DYNA PRESS> 0.00000 -19.81844 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 -406.67070 247.42449 -654.09519 299.66225 DYNA PROP> 21.01906 -404.12440 254.41493 2.54630 38.89502 DYNA INTERN> 74.17984 100.53326 0.00000 32.72901 35.85754 DYNA EXTERN> -163.23797 -472.35596 0.00000 -261.80091 0.00000 DYNA PRESS> 0.00000 -25.93001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.67070 247.42449 -654.09519 299.66225 DYNA PROP> 21.01906 -405.38309 254.41493 1.28761 38.89502 DYNA INTERN> 74.17984 100.53326 0.00000 32.72901 35.85754 DYNA EXTERN> -163.23797 -472.35596 0.00000 -261.80091 0.00000 DYNA PRESS> 0.00000 -25.93001 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 -406.52933 246.42268 -652.95202 298.44894 DYNA PROP> 21.41595 -404.18527 253.60024 2.34406 -205.29908 DYNA INTERN> 73.75456 112.63573 0.00000 30.28823 42.34454 DYNA EXTERN> -174.09147 -475.18583 0.00000 -262.69778 0.00000 DYNA PRESS> 0.00000 136.86605 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 -406.64654 241.38872 -648.03527 292.35218 DYNA PROP> 21.63291 -404.26778 248.31123 2.37876 424.74634 DYNA INTERN> 89.09302 101.29610 0.00000 36.75252 35.02842 DYNA EXTERN> -173.38339 -466.41478 0.00000 -270.40715 0.00000 DYNA PRESS> 0.00000 -283.16423 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64654 241.38872 -648.03527 292.35218 DYNA PROP> 21.63291 -403.52739 248.31123 3.11915 424.74634 DYNA INTERN> 89.09302 101.29610 0.00000 36.75252 35.02842 DYNA EXTERN> -173.38339 -466.41478 0.00000 -270.40715 0.00000 DYNA PRESS> 0.00000 -283.16423 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 -406.26496 237.76307 -644.02803 287.96106 DYNA PROP> 21.47095 -404.34371 244.94818 1.92125 349.33462 DYNA INTERN> 82.50344 112.98088 0.00000 30.88298 40.56576 DYNA EXTERN> -167.99598 -474.96645 0.00000 -267.99866 0.00000 DYNA PRESS> 0.00000 -232.88975 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 -406.60766 240.91725 -647.52491 291.78116 DYNA PROP> 21.48532 -404.52469 248.02386 2.08298 295.24508 DYNA INTERN> 88.79294 101.53774 0.00000 32.18620 40.24872 DYNA EXTERN> -169.95943 -471.76243 0.00000 -268.56866 0.00000 DYNA PRESS> 0.00000 -196.83005 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.60766 240.91725 -647.52491 291.78116 DYNA PROP> 21.48532 -403.90904 248.02386 2.69863 295.24508 DYNA INTERN> 88.79294 101.53774 0.00000 32.18620 40.24872 DYNA EXTERN> -169.95943 -471.76243 0.00000 -268.56866 0.00000 DYNA PRESS> 0.00000 -196.83005 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 -407.34558 252.57276 -659.91834 305.89746 DYNA PROP> 20.38460 -404.57244 259.11523 2.77313 763.02626 DYNA INTERN> 76.00200 96.37249 0.00000 37.74941 34.04159 DYNA EXTERN> -169.48483 -463.66566 0.00000 -270.93335 0.00000 DYNA PRESS> 0.00000 -508.68417 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 -407.12780 246.17104 -653.29884 298.14417 DYNA PROP> 19.94448 -404.37629 252.43833 2.75150 47.72328 DYNA INTERN> 72.77106 106.28378 0.00000 38.72021 46.10979 DYNA EXTERN> -173.83362 -474.72802 0.00000 -268.62204 0.00000 DYNA PRESS> 0.00000 -31.81552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.66756 242.52565 -649.19321 293.72915 AVER PROP> 21.25008 -404.31324 249.58806 2.35433 253.24846 AVER INTERN> 81.45875 106.62036 0.00000 34.38349 36.97373 AVER EXTERN> -172.71335 -469.93247 0.00000 -265.98372 0.00000 AVER PRESS> 0.00000 -168.83231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2344.00000 0.37917 8.21109 8.46552 9.94467 FLUC PROP> 0.65200 0.13681 7.95616 0.39493 245.81685 FLUC INTERN> 6.28399 6.35519 0.00000 3.64411 4.35616 FLUC EXTERN> 6.95422 6.93122 0.00000 3.25223 0.00000 FLUC PRESS> 0.00000 163.87790 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.24852004E-04 -2.24852004E-04 E AT STEP 0 : -404.20070 -404.20070 CORR. COEFFICIENT : -0.47444145 -0.47444145 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.12780 246.17104 -653.29884 298.14417 DYNA PROP> 19.94448 -405.66229 252.43833 1.46550 47.72328 DYNA INTERN> 72.77106 106.28378 0.00000 38.72021 46.10979 DYNA EXTERN> -173.83362 -474.72802 0.00000 -268.62204 0.00000 DYNA PRESS> 0.00000 -31.81552 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 -406.58738 251.09888 -657.68626 304.11240 DYNA PROP> 20.55493 -404.23833 257.80344 2.34905 -156.59500 DYNA INTERN> 76.89967 99.20144 0.00000 32.28220 32.44534 DYNA EXTERN> -172.73262 -463.45660 0.00000 -262.32570 0.00000 DYNA PRESS> 0.00000 104.39667 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 -407.13217 241.26999 -648.40216 292.20838 DYNA PROP> 20.00057 -404.33575 247.60788 2.79642 190.70287 DYNA INTERN> 75.36632 109.29979 0.00000 32.81381 36.04759 DYNA EXTERN> -165.65986 -475.92391 0.00000 -260.34590 0.00000 DYNA PRESS> 0.00000 -127.13525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.13217 241.26999 -648.40216 292.20838 DYNA PROP> 20.00057 -406.81687 247.60788 0.31530 190.70287 DYNA INTERN> 75.36632 109.29979 0.00000 32.81381 36.04759 DYNA EXTERN> -165.65986 -475.92391 0.00000 -260.34590 0.00000 DYNA PRESS> 0.00000 -127.13525 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 -406.36450 248.86638 -655.23087 301.40856 DYNA PROP> 21.38440 -404.35475 255.83380 2.00975 -30.82227 DYNA INTERN> 85.82967 97.55835 0.00000 38.65452 34.47303 DYNA EXTERN> -166.37198 -484.91021 0.00000 -260.46425 0.00000 DYNA PRESS> 0.00000 20.54818 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 -406.39514 244.84834 -651.24349 296.54222 DYNA PROP> 20.91936 -404.34414 251.72856 2.05101 128.49598 DYNA INTERN> 82.62134 99.42260 0.00000 35.82386 43.39049 DYNA EXTERN> -166.87852 -481.29584 0.00000 -264.32742 0.00000 DYNA PRESS> 0.00000 -85.66399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.39514 244.84834 -651.24349 296.54222 DYNA PROP> 20.91936 -401.09907 251.72856 5.29607 128.49598 DYNA INTERN> 82.62134 99.42260 0.00000 35.82386 43.39049 DYNA EXTERN> -166.87852 -481.29584 0.00000 -264.32742 0.00000 DYNA PRESS> 0.00000 -85.66399 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 -406.65063 237.80415 -644.45478 288.01081 DYNA PROP> 21.57434 -404.46878 244.93481 2.18185 12.81531 DYNA INTERN> 77.24762 114.44787 0.00000 40.51365 33.82183 DYNA EXTERN> -164.62167 -480.48206 0.00000 -265.38203 0.00000 DYNA PRESS> 0.00000 -8.54354 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 -407.94429 258.67213 -666.61643 313.28457 DYNA PROP> 19.28562 -404.44978 264.47341 3.49452 362.10072 DYNA INTERN> 77.66997 96.31198 0.00000 44.05979 29.50225 DYNA EXTERN> -166.45640 -476.12305 0.00000 -271.58097 0.00000 DYNA PRESS> 0.00000 -241.40048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.94429 258.67213 -666.61643 313.28457 DYNA PROP> 19.28562 -407.09416 264.47341 0.85013 362.10072 DYNA INTERN> 77.66997 96.31198 0.00000 44.05979 29.50225 DYNA EXTERN> -166.45640 -476.12305 0.00000 -271.58097 0.00000 DYNA PRESS> 0.00000 -241.40048 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 -406.08334 235.55802 -641.64136 285.29047 DYNA PROP> 22.34350 -404.55285 243.15776 1.53049 -166.52040 DYNA INTERN> 82.62662 119.07389 0.00000 24.83958 36.38385 DYNA EXTERN> -152.22680 -483.76555 0.00000 -268.57295 0.00000 DYNA PRESS> 0.00000 111.01360 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 -406.75566 249.67506 -656.43073 302.38799 DYNA PROP> 20.54904 -404.26155 256.33508 2.49411 -425.50041 DYNA INTERN> 81.24149 97.17757 0.00000 28.53261 37.00667 DYNA EXTERN> -168.10306 -465.65367 0.00000 -266.63234 0.00000 DYNA PRESS> 0.00000 283.66694 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.75566 249.67506 -656.43073 302.38799 DYNA PROP> 20.54904 -402.34108 256.33508 4.41459 -425.50041 DYNA INTERN> 81.24149 97.17757 0.00000 28.53261 37.00667 DYNA EXTERN> -168.10306 -465.65367 0.00000 -266.63234 0.00000 DYNA PRESS> 0.00000 283.66694 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 -406.75166 260.22838 -666.98004 315.16937 DYNA PROP> 20.85227 -404.30212 266.79665 2.44954 693.08319 DYNA INTERN> 91.33175 101.58525 0.00000 26.57066 23.98458 DYNA EXTERN> -176.50976 -463.16332 0.00000 -270.77918 0.00000 DYNA PRESS> 0.00000 -462.05546 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 -406.41524 219.77289 -626.18813 266.17268 DYNA PROP> 21.10114 -404.29846 226.63592 2.11678 257.30312 DYNA INTERN> 85.11664 115.00551 0.00000 35.46665 37.51544 DYNA EXTERN> -169.32608 -455.75159 0.00000 -274.21470 0.00000 DYNA PRESS> 0.00000 -171.53541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.64598 244.67233 -651.31831 296.32904 AVER PROP> 21.02674 -404.37076 251.49952 2.27522 254.23866 AVER INTERN> 80.81959 108.59555 0.00000 33.87490 35.71761 AVER EXTERN> -171.22726 -472.34767 0.00000 -266.75103 0.00000 AVER PRESS> 0.00000 -169.49244 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2346.00000 0.38550 9.72800 9.95633 11.78184 FLUC PROP> 0.67148 0.09673 9.52348 0.40215 278.99930 FLUC INTERN> 6.97697 7.19376 0.00000 4.66965 4.18238 FLUC EXTERN> 6.37813 6.96621 0.00000 4.24052 0.00000 FLUC PRESS> 0.00000 185.99953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.33333234E-05 -2.33333234E-05 E AT STEP 0 : -404.35909 -404.35909 CORR. COEFFICIENT : -6.96340014E-02 -6.96340014E-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> 1173000 2346.00000 -406.41524 219.77289 -626.18813 266.17268 DYNA PROP> 21.10114 -404.97590 226.63592 1.43934 257.30312 DYNA INTERN> 85.11664 115.00551 0.00000 35.46665 37.51544 DYNA EXTERN> -169.32608 -455.75159 0.00000 -274.21470 0.00000 DYNA PRESS> 0.00000 -171.53541 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 -406.49596 245.41083 -651.90679 297.22346 DYNA PROP> 21.25655 -404.26498 252.24959 2.23098 277.50743 DYNA INTERN> 84.14099 99.94566 0.00000 33.54087 37.97136 DYNA EXTERN> -168.32945 -467.05337 0.00000 -272.12284 0.00000 DYNA PRESS> 0.00000 -185.00495 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 -407.22986 256.89549 -664.12535 311.13283 DYNA PROP> 20.29658 -404.30547 263.08890 2.92439 -84.71807 DYNA INTERN> 77.08287 91.77475 0.00000 37.65059 37.74766 DYNA EXTERN> -165.57957 -474.24074 0.00000 -268.56090 0.00000 DYNA PRESS> 0.00000 56.47871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.22986 256.89549 -664.12535 311.13283 DYNA PROP> 20.29658 -404.69234 263.08890 2.53752 -84.71807 DYNA INTERN> 77.08287 91.77475 0.00000 37.65059 37.74766 DYNA EXTERN> -165.57957 -474.24074 0.00000 -268.56090 0.00000 DYNA PRESS> 0.00000 56.47871 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 -406.95590 251.05415 -658.01005 304.05824 DYNA PROP> 20.38517 -404.36700 257.35778 2.58890 608.78680 DYNA INTERN> 77.80569 100.97063 0.00000 29.87948 34.23200 DYNA EXTERN> -168.96126 -463.56411 0.00000 -268.37248 0.00000 DYNA PRESS> 0.00000 -405.85787 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 -406.19815 236.29125 -642.48941 286.17850 DYNA PROP> 21.45248 -404.22526 243.15810 1.97289 -381.10567 DYNA INTERN> 78.10783 105.51392 0.00000 36.08152 44.06655 DYNA EXTERN> -153.12923 -491.81763 0.00000 -261.31237 0.00000 DYNA PRESS> 0.00000 254.07044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.19815 236.29125 -642.48941 286.17850 DYNA PROP> 21.45248 -403.20005 243.15810 2.99810 -381.10567 DYNA INTERN> 78.10783 105.51392 0.00000 36.08152 44.06655 DYNA EXTERN> -153.12923 -491.81763 0.00000 -261.31237 0.00000 DYNA PRESS> 0.00000 254.07044 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 -406.76552 244.73583 -651.50135 296.40594 DYNA PROP> 20.93652 -404.33823 251.30188 2.42729 194.58518 DYNA INTERN> 75.45234 97.63132 0.00000 38.00195 31.77906 DYNA EXTERN> -160.21185 -466.14359 0.00000 -268.01058 0.00000 DYNA PRESS> 0.00000 -129.72345 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 -406.28245 250.24783 -656.53027 303.08167 DYNA PROP> 20.94039 -404.15602 256.96960 2.12643 279.87094 DYNA INTERN> 79.45429 108.35003 0.00000 28.17592 37.40463 DYNA EXTERN> -171.55149 -472.22042 0.00000 -266.14323 0.00000 DYNA PRESS> 0.00000 -186.58063 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.28245 250.24783 -656.53027 303.08167 DYNA PROP> 20.94039 -405.15455 256.96960 1.12790 279.87094 DYNA INTERN> 79.45429 108.35003 0.00000 28.17592 37.40463 DYNA EXTERN> -171.55149 -472.22042 0.00000 -266.14323 0.00000 DYNA PRESS> 0.00000 -186.58063 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 -405.86970 228.49770 -634.36740 276.73952 DYNA PROP> 20.96585 -404.07791 235.38830 1.79179 271.96409 DYNA INTERN> 75.07707 116.36550 0.00000 37.18529 37.74535 DYNA EXTERN> -171.07215 -471.40703 0.00000 -258.26142 0.00000 DYNA PRESS> 0.00000 -181.30939 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 -405.80764 220.81403 -626.62167 267.43363 DYNA PROP> 22.17154 -404.11482 228.07540 1.69282 154.84036 DYNA INTERN> 90.22129 108.12366 0.00000 31.55150 43.65100 DYNA EXTERN> -164.69926 -470.41296 0.00000 -265.05689 0.00000 DYNA PRESS> 0.00000 -103.22690 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.80764 220.81403 -626.62167 267.43363 DYNA PROP> 22.17154 -404.01359 228.07540 1.79405 154.84036 DYNA INTERN> 90.22129 108.12366 0.00000 31.55150 43.65100 DYNA EXTERN> -164.69926 -470.41296 0.00000 -265.05689 0.00000 DYNA PRESS> 0.00000 -103.22690 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 -406.92453 251.59515 -658.51968 304.71344 DYNA PROP> 20.19645 -404.20184 257.87883 2.72269 76.97200 DYNA INTERN> 76.20225 106.91435 0.00000 29.14397 35.82981 DYNA EXTERN> -164.25328 -473.36472 0.00000 -268.99204 0.00000 DYNA PRESS> 0.00000 -51.31467 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 -406.72859 230.93653 -637.66512 279.69326 DYNA PROP> 20.66547 -404.16442 237.36992 2.56418 582.27285 DYNA INTERN> 81.98702 109.46813 0.00000 49.00269 35.23313 DYNA EXTERN> -170.59711 -477.35308 0.00000 -265.40591 0.00000 DYNA PRESS> 0.00000 -388.18190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.46849 242.35867 -648.82715 293.52690 AVER PROP> 20.83711 -404.24301 249.03161 2.22548 246.24441 AVER INTERN> 80.67709 107.28394 0.00000 33.90350 35.77845 AVER EXTERN> -169.04787 -470.34199 0.00000 -267.08027 0.00000 AVER PRESS> 0.00000 -164.16294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2348.00000 0.37227 8.64955 8.87907 10.47570 FLUC PROP> 0.61269 0.14142 8.44210 0.36986 291.68242 FLUC INTERN> 6.37384 6.58220 0.00000 3.76373 4.31342 FLUC EXTERN> 6.71302 6.97572 0.00000 3.98196 0.00000 FLUC PRESS> 0.00000 194.45494 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.33728470E-04 2.33728470E-04 E AT STEP 0 : -404.35999 -404.35999 CORR. COEFFICIENT : 0.47709642 0.47709642 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.72859 230.93653 -637.66512 279.69326 DYNA PROP> 20.66547 -402.67930 237.36992 4.04929 582.27285 DYNA INTERN> 81.98702 109.46813 0.00000 49.00269 35.23313 DYNA EXTERN> -170.59711 -477.35308 0.00000 -265.40591 0.00000 DYNA PRESS> 0.00000 -388.18190 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 -406.63757 241.00861 -647.64619 291.89182 DYNA PROP> 20.82194 -404.40199 247.63357 2.23558 -139.33053 DYNA INTERN> 71.53112 115.96799 0.00000 43.49376 34.77513 DYNA EXTERN> -169.27245 -476.54026 0.00000 -267.60147 0.00000 DYNA PRESS> 0.00000 92.88702 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 -406.38841 238.25957 -644.64799 288.56239 DYNA PROP> 21.10436 -404.35745 244.98693 2.03096 238.47178 DYNA INTERN> 81.48455 114.96362 0.00000 34.41413 37.17979 DYNA EXTERN> -164.24837 -478.56811 0.00000 -269.87361 0.00000 DYNA PRESS> 0.00000 -158.98119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.38841 238.25957 -644.64799 288.56239 DYNA PROP> 21.10436 -405.75658 244.98693 0.63183 238.47178 DYNA INTERN> 81.48455 114.96362 0.00000 34.41413 37.17979 DYNA EXTERN> -164.24837 -478.56811 0.00000 -269.87361 0.00000 DYNA PRESS> 0.00000 -158.98119 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 -406.78189 238.19614 -644.97803 288.48556 DYNA PROP> 20.10647 -404.25597 244.47303 2.52592 535.24477 DYNA INTERN> 80.29744 103.29430 0.00000 28.06819 38.94396 DYNA EXTERN> -156.02623 -472.81852 0.00000 -266.73718 0.00000 DYNA PRESS> 0.00000 -356.82985 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 -405.67244 225.24213 -630.91456 272.79662 DYNA PROP> 21.53730 -404.08282 232.33700 1.58962 235.14441 DYNA INTERN> 88.60928 116.96099 0.00000 35.62110 35.75057 DYNA EXTERN> -179.58296 -462.94843 0.00000 -265.32512 0.00000 DYNA PRESS> 0.00000 -156.76294 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.67244 225.24213 -630.91456 272.79662 DYNA PROP> 21.53730 -401.79582 232.33700 3.87662 235.14441 DYNA INTERN> 88.60928 116.96099 0.00000 35.62110 35.75057 DYNA EXTERN> -179.58296 -462.94843 0.00000 -265.32512 0.00000 DYNA PRESS> 0.00000 -156.76294 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 -406.29154 246.41560 -652.70714 298.44036 DYNA PROP> 20.99468 -404.11226 252.92655 2.17928 248.18996 DYNA INTERN> 88.56978 110.46099 0.00000 23.74964 35.32028 DYNA EXTERN> -174.18368 -474.07826 0.00000 -262.54588 0.00000 DYNA PRESS> 0.00000 -165.45997 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 -405.87659 238.49138 -644.36797 288.84313 DYNA PROP> 21.52605 -404.05472 245.43465 1.82187 208.47042 DYNA INTERN> 78.68190 110.78316 0.00000 34.06949 50.16535 DYNA EXTERN> -169.10801 -483.92280 0.00000 -265.03705 0.00000 DYNA PRESS> 0.00000 -138.98028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.87659 238.49138 -644.36797 288.84313 DYNA PROP> 21.52605 -404.62243 245.43465 1.25416 208.47042 DYNA INTERN> 78.68190 110.78316 0.00000 34.06949 50.16535 DYNA EXTERN> -169.10801 -483.92280 0.00000 -265.03705 0.00000 DYNA PRESS> 0.00000 -138.98028 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 -406.75567 257.36537 -664.12104 311.70192 DYNA PROP> 20.28405 -404.12412 263.49236 2.63155 72.59580 DYNA INTERN> 73.73849 108.12991 0.00000 32.32187 37.62156 DYNA EXTERN> -170.96895 -479.67661 0.00000 -265.28732 0.00000 DYNA PRESS> 0.00000 -48.39720 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 -406.64321 254.02833 -660.67154 307.66034 DYNA PROP> 20.87117 -404.37535 260.59635 2.26786 300.74081 DYNA INTERN> 78.54725 117.73583 0.00000 27.52709 26.73887 DYNA EXTERN> -168.21707 -472.99937 0.00000 -270.00415 0.00000 DYNA PRESS> 0.00000 -200.49388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64321 254.02833 -660.67154 307.66034 DYNA PROP> 20.87117 -402.62215 260.59635 4.02106 300.74081 DYNA INTERN> 78.54725 117.73583 0.00000 27.52709 26.73887 DYNA EXTERN> -168.21707 -472.99937 0.00000 -270.00415 0.00000 DYNA PRESS> 0.00000 -200.49388 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 -406.61043 251.32194 -657.93237 304.38256 DYNA PROP> 20.40197 -404.23995 257.78038 2.37048 152.27141 DYNA INTERN> 78.06852 103.84131 0.00000 33.93064 40.37077 DYNA EXTERN> -170.37375 -479.78519 0.00000 -263.98468 0.00000 DYNA PRESS> 0.00000 -101.51428 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 -406.65872 245.67472 -652.33344 297.54307 DYNA PROP> 20.49440 -404.17893 252.10348 2.47979 275.80401 DYNA INTERN> 78.29226 108.57215 0.00000 31.52565 32.25010 DYNA EXTERN> -173.68682 -466.28200 0.00000 -263.00479 0.00000 DYNA PRESS> 0.00000 -183.86934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.43569 245.18880 -651.62449 296.95455 AVER PROP> 20.81859 -404.23740 251.78529 2.19830 253.16164 AVER INTERN> 79.92908 109.39529 0.00000 33.15710 36.96479 AVER EXTERN> -169.17686 -475.60136 0.00000 -266.29252 0.00000 AVER PRESS> 0.00000 -168.77442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2350.00000 0.37185 8.77143 8.98469 10.62331 FLUC PROP> 0.58797 0.13624 8.54458 0.37590 272.90212 FLUC INTERN> 6.41807 7.41324 0.00000 4.38935 4.13558 FLUC EXTERN> 6.61882 6.80293 0.00000 2.55576 0.00000 FLUC PRESS> 0.00000 181.93474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.40856635E-05 9.40856635E-05 E AT STEP 0 : -404.28449 -404.28449 CORR. COEFFICIENT : 0.19935039 0.19935039 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.65872 245.67472 -652.33344 297.54307 DYNA PROP> 20.49440 -404.15671 252.10348 2.50201 275.80401 DYNA INTERN> 78.29226 108.57215 0.00000 31.52565 32.25010 DYNA EXTERN> -173.68682 -466.28200 0.00000 -263.00479 0.00000 DYNA PRESS> 0.00000 -183.86934 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 -406.15036 240.87423 -647.02459 291.72906 DYNA PROP> 21.14193 -404.31798 247.63644 1.83238 -65.90780 DYNA INTERN> 73.55933 111.64863 0.00000 36.85563 43.98788 DYNA EXTERN> -173.11115 -471.93682 0.00000 -268.02808 0.00000 DYNA PRESS> 0.00000 43.93854 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 -406.42031 245.30754 -651.72785 297.09836 DYNA PROP> 20.96669 -404.37494 251.90043 2.04537 220.48089 DYNA INTERN> 79.20571 104.43474 0.00000 28.80109 44.00197 DYNA EXTERN> -176.34505 -461.71654 0.00000 -270.10975 0.00000 DYNA PRESS> 0.00000 -146.98726 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.42031 245.30754 -651.72785 297.09836 DYNA PROP> 20.96669 -405.49064 251.90043 0.92967 220.48089 DYNA INTERN> 79.20571 104.43474 0.00000 28.80109 44.00197 DYNA EXTERN> -176.34505 -461.71654 0.00000 -270.10975 0.00000 DYNA PRESS> 0.00000 -146.98726 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 -406.57949 246.90886 -653.48836 299.03777 DYNA PROP> 20.71322 -404.46164 253.32819 2.11785 811.25534 DYNA INTERN> 84.95398 101.92885 0.00000 30.51789 40.66116 DYNA EXTERN> -169.85624 -469.28513 0.00000 -272.40887 0.00000 DYNA PRESS> 0.00000 -540.83690 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 -406.50518 238.29393 -644.79911 288.60400 DYNA PROP> 20.42291 -404.40387 244.83615 2.10131 -179.83806 DYNA INTERN> 76.70887 105.56382 0.00000 41.24590 34.53489 DYNA EXTERN> -156.87889 -479.14033 0.00000 -266.83337 0.00000 DYNA PRESS> 0.00000 119.89204 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> 1175400 2350.80000 -406.50518 238.29393 -644.79911 288.60400 DYNA PROP> 20.42291 -405.25814 244.83615 1.24703 -179.83806 DYNA INTERN> 76.70887 105.56382 0.00000 41.24590 34.53489 DYNA EXTERN> -156.87889 -479.14033 0.00000 -266.83337 0.00000 DYNA PRESS> 0.00000 119.89204 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 -406.79949 259.97365 -666.77314 314.86087 DYNA PROP> 19.64097 -404.28979 266.05394 2.50970 -297.63458 DYNA INTERN> 66.96619 100.58367 0.00000 31.16325 41.52190 DYNA EXTERN> -168.35846 -475.18383 0.00000 -263.46587 0.00000 DYNA PRESS> 0.00000 198.42305 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 -405.82096 236.98115 -642.80211 287.01406 DYNA PROP> 21.22723 -404.14149 243.86435 1.67947 380.82119 DYNA INTERN> 85.83996 122.39297 0.00000 28.47150 30.83285 DYNA EXTERN> -165.07816 -483.26815 0.00000 -261.99307 0.00000 DYNA PRESS> 0.00000 -253.88079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.82096 236.98115 -642.80211 287.01406 DYNA PROP> 21.22723 -402.96768 243.86435 2.85327 380.82119 DYNA INTERN> 85.83996 122.39297 0.00000 28.47150 30.83285 DYNA EXTERN> -165.07816 -483.26815 0.00000 -261.99307 0.00000 DYNA PRESS> 0.00000 -253.88079 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 -405.92643 231.99616 -637.92259 280.97660 DYNA PROP> 20.81161 -404.12768 238.74433 1.79875 400.94540 DYNA INTERN> 84.26348 118.31197 0.00000 33.17358 36.09796 DYNA EXTERN> -173.28316 -475.43799 0.00000 -261.04841 0.00000 DYNA PRESS> 0.00000 -267.29694 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 -406.29220 242.99307 -649.28526 294.29524 DYNA PROP> 20.29197 -404.22564 249.74017 2.06655 494.45851 DYNA INTERN> 72.37715 114.67932 0.00000 26.70036 35.59079 DYNA EXTERN> -164.39811 -470.12702 0.00000 -264.10775 0.00000 DYNA PRESS> 0.00000 -329.63901 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.29220 242.99307 -649.28526 294.29524 DYNA PROP> 20.29197 -406.04284 249.74017 0.24936 494.45851 DYNA INTERN> 72.37715 114.67932 0.00000 26.70036 35.59079 DYNA EXTERN> -164.39811 -470.12702 0.00000 -264.10775 0.00000 DYNA PRESS> 0.00000 -329.63901 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 -406.50517 251.11434 -657.61952 304.13113 DYNA PROP> 20.73709 -404.17753 257.65239 2.32764 62.99175 DYNA INTERN> 76.10019 106.84039 0.00000 37.69967 38.48830 DYNA EXTERN> -166.30895 -488.14609 0.00000 -262.29303 0.00000 DYNA PRESS> 0.00000 -41.99450 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 -406.31427 248.31557 -654.62984 300.74147 DYNA PROP> 20.93176 -404.26842 255.03423 2.04585 -28.32334 DYNA INTERN> 72.79010 104.51513 0.00000 39.11553 34.61544 DYNA EXTERN> -166.52666 -473.78076 0.00000 -265.35862 0.00000 DYNA PRESS> 0.00000 18.88223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.43526 243.51859 -649.95385 294.93172 AVER PROP> 20.64846 -404.26186 250.03815 2.17340 237.65436 AVER INTERN> 79.09902 108.09249 0.00000 32.67345 37.54629 AVER EXTERN> -168.56119 -473.37985 0.00000 -265.42406 0.00000 AVER PRESS> 0.00000 -158.43624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2352.00000 0.34196 9.08653 9.23556 11.00494 FLUC PROP> 0.58103 0.14284 8.93038 0.34163 294.65457 FLUC INTERN> 5.88881 6.83798 0.00000 4.55585 4.36287 FLUC EXTERN> 7.35163 7.04589 0.00000 3.49756 0.00000 FLUC PRESS> 0.00000 196.43638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.82244174E-04 1.82244174E-04 E AT STEP 0 : -404.35307 -404.35307 CORR. COEFFICIENT : 0.36830097 0.36830097 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.31427 248.31557 -654.62984 300.74147 DYNA PROP> 20.93176 -402.42792 255.03423 3.88634 -28.32334 DYNA INTERN> 72.79010 104.51513 0.00000 39.11553 34.61544 DYNA EXTERN> -166.52666 -473.78076 0.00000 -265.35862 0.00000 DYNA PRESS> 0.00000 18.88223 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 -406.67586 243.51247 -650.18833 294.92431 DYNA PROP> 20.06814 -404.19222 249.55626 2.48364 282.08598 DYNA INTERN> 79.78144 109.67682 0.00000 34.93816 29.11441 DYNA EXTERN> -167.89031 -469.41535 0.00000 -266.39349 0.00000 DYNA PRESS> 0.00000 -188.05732 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 -406.09051 245.41666 -651.50717 297.23052 DYNA PROP> 20.96742 -404.12054 251.98224 1.96997 159.97778 DYNA INTERN> 84.49250 99.36162 0.00000 36.44253 37.07693 DYNA EXTERN> -164.46330 -477.63199 0.00000 -266.78545 0.00000 DYNA PRESS> 0.00000 -106.65186 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.09051 245.41666 -651.50717 297.23052 DYNA PROP> 20.96742 -404.07090 251.98224 2.01961 159.97778 DYNA INTERN> 84.49250 99.36162 0.00000 36.44253 37.07693 DYNA EXTERN> -164.46330 -477.63199 0.00000 -266.78545 0.00000 DYNA PRESS> 0.00000 -106.65186 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 -406.10054 237.19912 -643.29966 287.27805 DYNA PROP> 20.82699 -403.92588 243.72852 2.17466 397.45797 DYNA INTERN> 84.61956 103.12343 0.00000 32.49122 33.61191 DYNA EXTERN> -172.13333 -462.48693 0.00000 -262.52553 0.00000 DYNA PRESS> 0.00000 -264.97198 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 -405.11447 222.19955 -627.31403 269.11167 DYNA PROP> 21.97278 -403.97256 229.57792 1.14192 263.31486 DYNA INTERN> 84.97958 115.33954 0.00000 33.30769 45.30901 DYNA EXTERN> -175.64063 -467.61382 0.00000 -262.99539 0.00000 DYNA PRESS> 0.00000 -175.54324 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.11447 222.19955 -627.31403 269.11167 DYNA PROP> 21.97278 -404.47549 229.57792 0.63899 263.31486 DYNA INTERN> 84.97958 115.33954 0.00000 33.30769 45.30901 DYNA EXTERN> -175.64063 -467.61382 0.00000 -262.99539 0.00000 DYNA PRESS> 0.00000 -175.54324 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 -406.12615 241.19851 -647.32465 292.12181 DYNA PROP> 21.02238 -403.89471 247.94067 2.23143 132.92458 DYNA INTERN> 83.03368 118.41143 0.00000 30.66201 30.52522 DYNA EXTERN> -159.73342 -489.88622 0.00000 -260.33735 0.00000 DYNA PRESS> 0.00000 -88.61638 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 -405.97293 240.30997 -646.28291 291.04568 DYNA PROP> 21.10259 -403.94604 246.92074 2.02689 266.86048 DYNA INTERN> 89.12087 115.13206 0.00000 33.17094 37.95421 DYNA EXTERN> -174.30804 -483.54025 0.00000 -263.81270 0.00000 DYNA PRESS> 0.00000 -177.90699 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97293 240.30997 -646.28291 291.04568 DYNA PROP> 21.10259 -402.76365 246.92074 3.20928 266.86048 DYNA INTERN> 89.12087 115.13206 0.00000 33.17094 37.95421 DYNA EXTERN> -174.30804 -483.54025 0.00000 -263.81270 0.00000 DYNA PRESS> 0.00000 -177.90699 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 -405.93465 234.44709 -640.38175 283.94499 DYNA PROP> 20.25596 -403.82507 240.93644 2.10958 7.10560 DYNA INTERN> 81.44612 116.45728 0.00000 34.08547 37.17947 DYNA EXTERN> -175.20081 -479.35923 0.00000 -254.99004 0.00000 DYNA PRESS> 0.00000 -4.73707 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 -406.03633 240.62750 -646.66383 291.43024 DYNA PROP> 19.48829 -403.89432 246.84935 2.14201 -123.71414 DYNA INTERN> 71.13183 110.16296 0.00000 35.19543 34.96496 DYNA EXTERN> -158.00534 -482.18332 0.00000 -257.93036 0.00000 DYNA PRESS> 0.00000 82.47609 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03633 240.62750 -646.66383 291.43024 DYNA PROP> 19.48829 -404.29262 246.84935 1.74371 -123.71414 DYNA INTERN> 71.13183 110.16296 0.00000 35.19543 34.96496 DYNA EXTERN> -158.00534 -482.18332 0.00000 -257.93036 0.00000 DYNA PRESS> 0.00000 82.47609 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 -406.11908 240.74604 -646.86512 291.57381 DYNA PROP> 19.87115 -403.93282 247.02768 2.18626 252.53189 DYNA INTERN> 85.78100 104.09255 0.00000 35.97044 38.98082 DYNA EXTERN> -172.60270 -479.12285 0.00000 -259.96439 0.00000 DYNA PRESS> 0.00000 -168.35460 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 -405.47877 236.00804 -641.48681 285.83550 DYNA PROP> 21.46675 -404.06322 243.05302 1.41555 599.45151 DYNA INTERN> 86.30700 107.78965 0.00000 35.67698 39.78086 DYNA EXTERN> -176.64228 -475.62250 0.00000 -258.77651 0.00000 DYNA PRESS> 0.00000 -399.63434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.13363 243.45316 -649.58679 294.85247 AVER PROP> 20.45051 -403.98833 249.88997 2.14530 259.60170 AVER INTERN> 78.32737 109.84789 0.00000 34.05040 36.51073 AVER EXTERN> -170.16465 -475.83858 0.00000 -262.31995 0.00000 AVER PRESS> 0.00000 -173.06780 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2354.00000 0.37074 8.31207 8.52829 10.06696 FLUC PROP> 0.63719 0.12829 8.11401 0.38311 254.99657 FLUC INTERN> 6.22962 6.30729 0.00000 4.21102 4.16971 FLUC EXTERN> 7.23044 7.05123 0.00000 3.75274 0.00000 FLUC PRESS> 0.00000 169.99771 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.76113222E-04 2.76113222E-04 E AT STEP 0 : -404.12652 -404.12652 CORR. COEFFICIENT : 0.62128919 0.62128919 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.47877 236.00804 -641.48681 285.83550 DYNA PROP> 21.46675 -401.21880 243.05302 4.25997 599.45151 DYNA INTERN> 86.30700 107.78965 0.00000 35.67698 39.78086 DYNA EXTERN> -176.64228 -475.62250 0.00000 -258.77651 0.00000 DYNA PRESS> 0.00000 -399.63434 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 -406.01161 240.35087 -646.36248 291.09521 DYNA PROP> 20.33001 -403.94479 246.98191 2.06682 294.53730 DYNA INTERN> 75.27761 116.80315 0.00000 36.71205 36.69678 DYNA EXTERN> -163.64792 -489.04736 0.00000 -259.15678 0.00000 DYNA PRESS> 0.00000 -196.35820 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 -406.93433 253.83750 -660.77183 307.42922 DYNA PROP> 19.08963 -403.93806 259.65799 2.99627 -450.13149 DYNA INTERN> 70.65120 106.03452 0.00000 39.16224 33.90405 DYNA EXTERN> -174.22312 -478.68044 0.00000 -257.62029 0.00000 DYNA PRESS> 0.00000 300.08766 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> 1177200 2354.40000 -406.93433 253.83750 -660.77183 307.42922 DYNA PROP> 19.08963 -406.48784 259.65799 0.44649 -450.13149 DYNA INTERN> 70.65120 106.03452 0.00000 39.16224 33.90405 DYNA EXTERN> -174.22312 -478.68044 0.00000 -257.62029 0.00000 DYNA PRESS> 0.00000 300.08766 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 -406.18075 245.74228 -651.92303 297.62488 DYNA PROP> 20.83289 -404.09846 252.50657 2.08228 346.33435 DYNA INTERN> 73.10004 99.24349 0.00000 37.63837 43.20748 DYNA EXTERN> -167.31675 -478.43145 0.00000 -259.36421 0.00000 DYNA PRESS> 0.00000 -230.88956 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 -406.15078 243.73634 -649.88712 295.19544 DYNA PROP> 21.10736 -404.11879 250.66241 2.03199 80.75114 DYNA INTERN> 78.64710 116.08232 0.00000 29.62603 34.74026 DYNA EXTERN> -177.01552 -468.94448 0.00000 -263.02283 0.00000 DYNA PRESS> 0.00000 -53.83410 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.15078 243.73634 -649.88712 295.19544 DYNA PROP> 21.10736 -403.02678 250.66241 3.12400 80.75114 DYNA INTERN> 78.64710 116.08232 0.00000 29.62603 34.74026 DYNA EXTERN> -177.01552 -468.94448 0.00000 -263.02283 0.00000 DYNA PRESS> 0.00000 -53.83410 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 -406.61750 244.19284 -650.81033 295.74832 DYNA PROP> 20.88459 -403.97121 250.60286 2.64628 -74.15744 DYNA INTERN> 78.49428 97.43359 0.00000 32.51835 38.47170 DYNA EXTERN> -172.28560 -465.86241 0.00000 -259.58025 0.00000 DYNA PRESS> 0.00000 49.43829 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 -405.89863 239.17941 -645.07804 289.67642 DYNA PROP> 21.59527 -403.89120 246.11171 2.00744 780.91210 DYNA INTERN> 94.06828 103.47878 0.00000 32.85656 34.82095 DYNA EXTERN> -172.03127 -476.72032 0.00000 -261.55103 0.00000 DYNA PRESS> 0.00000 -520.60807 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.89863 239.17941 -645.07804 289.67642 DYNA PROP> 21.59527 -405.47339 246.11171 0.42524 780.91210 DYNA INTERN> 94.06828 103.47878 0.00000 32.85656 34.82095 DYNA EXTERN> -172.03127 -476.72032 0.00000 -261.55103 0.00000 DYNA PRESS> 0.00000 -520.60807 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 -406.28931 233.37018 -639.65950 282.64072 DYNA PROP> 21.07750 -403.64577 240.00208 2.64355 28.58975 DYNA INTERN> 86.72346 103.38848 0.00000 39.33332 32.78025 DYNA EXTERN> -159.34643 -484.49239 0.00000 -258.04620 0.00000 DYNA PRESS> 0.00000 -19.05983 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 -406.14681 242.83864 -648.98545 294.10822 DYNA PROP> 20.98241 -403.64089 249.63175 2.50592 349.14074 DYNA INTERN> 83.52131 107.79994 0.00000 29.69194 31.02308 DYNA EXTERN> -167.33138 -473.58474 0.00000 -260.10560 0.00000 DYNA PRESS> 0.00000 -232.76049 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.14681 242.83864 -648.98545 294.10822 DYNA PROP> 20.98241 -402.54193 249.63175 3.60488 349.14074 DYNA INTERN> 83.52131 107.79994 0.00000 29.69194 31.02308 DYNA EXTERN> -167.33138 -473.58474 0.00000 -260.10560 0.00000 DYNA PRESS> 0.00000 -232.76049 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 -405.64975 234.02502 -639.67477 283.43380 DYNA PROP> 21.35986 -403.64155 241.24264 2.00819 357.55955 DYNA INTERN> 90.78949 103.31942 0.00000 33.63074 33.77199 DYNA EXTERN> -166.55691 -476.73644 0.00000 -257.89306 0.00000 DYNA PRESS> 0.00000 -238.37303 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 -406.14968 242.02889 -648.17858 293.12751 DYNA PROP> 20.88180 -403.65419 248.84367 2.49550 26.25473 DYNA INTERN> 77.19159 109.92273 0.00000 31.77146 41.96577 DYNA EXTERN> -171.09885 -476.60538 0.00000 -261.32588 0.00000 DYNA PRESS> 0.00000 -17.50315 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.12232 243.03082 -649.15314 294.34097 AVER PROP> 20.85779 -403.87804 249.76344 2.24428 253.78588 AVER INTERN> 80.98692 108.31874 0.00000 34.19060 34.69128 AVER EXTERN> -171.06459 -476.26413 0.00000 -260.01197 0.00000 AVER PRESS> 0.00000 -169.19059 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2356.00000 0.37160 8.53047 8.76361 10.33147 FLUC PROP> 0.64619 0.16649 8.29003 0.38074 264.16658 FLUC INTERN> 6.02285 7.20412 0.00000 4.93285 3.89622 FLUC EXTERN> 6.14128 5.89254 0.00000 1.77232 0.00000 FLUC PRESS> 0.00000 176.11105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.45100546E-04 4.45100546E-04 E AT STEP 0 : -404.10082 -404.10082 CORR. COEFFICIENT : 0.77175528 0.77175528 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.14968 242.02889 -648.17858 293.12751 DYNA PROP> 20.88180 -402.65724 248.84367 3.49244 26.25473 DYNA INTERN> 77.19159 109.92273 0.00000 31.77146 41.96577 DYNA EXTERN> -171.09885 -476.60538 0.00000 -261.32588 0.00000 DYNA PRESS> 0.00000 -17.50315 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 -405.65761 228.51495 -634.17256 276.76041 DYNA PROP> 21.95089 -404.02045 235.90149 1.63716 -240.16557 DYNA INTERN> 81.89050 115.82861 0.00000 28.84045 35.40243 DYNA EXTERN> -156.26227 -480.71480 0.00000 -259.15748 0.00000 DYNA PRESS> 0.00000 160.11038 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 -406.63127 256.63588 -663.26715 310.81842 DYNA PROP> 20.28124 -403.99418 263.12563 2.63709 684.85092 DYNA INTERN> 78.78471 103.03257 0.00000 39.77704 30.78336 DYNA EXTERN> -180.22463 -470.60590 0.00000 -264.81430 0.00000 DYNA PRESS> 0.00000 -456.56728 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.63127 256.63588 -663.26715 310.81842 DYNA PROP> 20.28124 -406.41649 263.12563 0.21477 684.85092 DYNA INTERN> 78.78471 103.03257 0.00000 39.77704 30.78336 DYNA EXTERN> -180.22463 -470.60590 0.00000 -264.81430 0.00000 DYNA PRESS> 0.00000 -456.56728 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 -406.28095 244.16706 -650.44801 295.71709 DYNA PROP> 20.93884 -403.97004 251.05104 2.31092 167.88873 DYNA INTERN> 83.31503 101.67948 0.00000 36.83655 41.00416 DYNA EXTERN> -170.71764 -481.41512 0.00000 -261.15046 0.00000 DYNA PRESS> 0.00000 -111.92582 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 -405.94498 241.24707 -647.19206 292.18063 DYNA PROP> 21.06696 -403.87257 248.15635 2.07241 443.03573 DYNA INTERN> 86.47590 97.57321 0.00000 41.72130 28.82883 DYNA EXTERN> -172.99840 -468.89122 0.00000 -259.90169 0.00000 DYNA PRESS> 0.00000 -295.35715 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.94498 241.24707 -647.19206 292.18063 DYNA PROP> 21.06696 -406.38560 248.15635 -0.44061 443.03573 DYNA INTERN> 86.47590 97.57321 0.00000 41.72130 28.82883 DYNA EXTERN> -172.99840 -468.89122 0.00000 -259.90169 0.00000 DYNA PRESS> 0.00000 -295.35715 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 -405.88843 233.82239 -639.71083 283.18840 DYNA PROP> 20.54542 -403.60847 240.55016 2.27997 6.60662 DYNA INTERN> 70.77916 115.32986 0.00000 49.07245 32.84680 DYNA EXTERN> -190.98860 -462.78455 0.00000 -253.96595 0.00000 DYNA PRESS> 0.00000 -4.40441 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 -406.59591 257.69537 -664.29128 312.10159 DYNA PROP> 20.03234 -403.78774 263.98206 2.80817 288.47102 DYNA INTERN> 76.78227 96.91287 0.00000 30.41764 34.32524 DYNA EXTERN> -166.77034 -478.77335 0.00000 -257.18562 0.00000 DYNA PRESS> 0.00000 -192.31402 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.59591 257.69537 -664.29128 312.10159 DYNA PROP> 20.03234 -406.22033 263.98206 0.37557 288.47102 DYNA INTERN> 76.78227 96.91287 0.00000 30.41764 34.32524 DYNA EXTERN> -166.77034 -478.77335 0.00000 -257.18562 0.00000 DYNA PRESS> 0.00000 -192.31402 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 -405.45423 228.92889 -634.38312 277.26175 DYNA PROP> 22.03927 -404.08798 236.62089 1.36625 154.50689 DYNA INTERN> 80.88067 114.45537 0.00000 35.49138 33.86065 DYNA EXTERN> -166.78288 -472.06304 0.00000 -260.22526 0.00000 DYNA PRESS> 0.00000 -103.00459 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 -406.27331 254.74054 -661.01384 308.52291 DYNA PROP> 21.41944 -403.88997 261.76521 2.38334 424.85844 DYNA INTERN> 79.96283 100.03437 0.00000 38.55582 38.61212 DYNA EXTERN> -176.37214 -485.02304 0.00000 -256.78381 0.00000 DYNA PRESS> 0.00000 -283.23896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.27331 254.74054 -661.01384 308.52291 DYNA PROP> 21.41944 -403.96974 261.76521 2.30357 424.85844 DYNA INTERN> 79.96283 100.03437 0.00000 38.55582 38.61212 DYNA EXTERN> -176.37214 -485.02304 0.00000 -256.78381 0.00000 DYNA PRESS> 0.00000 -283.23896 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 -406.52516 261.87301 -668.39816 317.16123 DYNA PROP> 20.64323 -403.77114 268.56957 2.75402 26.56780 DYNA INTERN> 73.20381 111.40913 0.00000 38.27390 30.88978 DYNA EXTERN> -178.84040 -485.91188 0.00000 -257.42250 0.00000 DYNA PRESS> 0.00000 -17.71187 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 -406.00170 241.24681 -647.24851 292.18031 DYNA PROP> 21.09671 -403.62107 248.33738 2.38063 168.99012 DYNA INTERN> 72.90150 110.76432 0.00000 31.53243 38.78644 DYNA EXTERN> -157.02355 -484.41517 0.00000 -259.79448 0.00000 DYNA PRESS> 0.00000 -112.66008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.13299 243.88706 -650.02005 295.37799 AVER PROP> 21.05390 -403.84271 250.76045 2.29027 236.04661 AVER INTERN> 81.28578 105.76866 0.00000 35.75757 34.78886 AVER EXTERN> -171.12022 -477.47779 0.00000 -259.02292 0.00000 AVER PRESS> 0.00000 -157.36440 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2358.00000 0.36168 8.54554 8.77373 10.34972 FLUC PROP> 0.60925 0.14080 8.36831 0.36616 284.42527 FLUC INTERN> 5.99241 6.46149 0.00000 5.43138 4.08512 FLUC EXTERN> 7.15839 5.51432 0.00000 2.79896 0.00000 FLUC PRESS> 0.00000 189.61685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.28956240E-04 1.28956240E-04 E AT STEP 0 : -403.90726 -403.90726 CORR. COEFFICIENT : 0.26438347 0.26438347 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.00170 241.24681 -647.24851 292.18031 DYNA PROP> 21.09671 -404.56393 248.33738 1.43777 168.99012 DYNA INTERN> 72.90150 110.76432 0.00000 31.53243 38.78644 DYNA EXTERN> -157.02355 -484.41517 0.00000 -259.79448 0.00000 DYNA PRESS> 0.00000 -112.66008 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 -405.90096 240.59415 -646.49510 291.38985 DYNA PROP> 21.43995 -403.54946 247.62174 2.35150 51.23163 DYNA INTERN> 83.69067 105.68081 0.00000 42.67557 35.89884 DYNA EXTERN> -169.47371 -485.07550 0.00000 -259.89178 0.00000 DYNA PRESS> 0.00000 -34.15442 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 -405.80522 239.58558 -645.39080 290.16835 DYNA PROP> 21.73304 -403.64419 246.81458 2.16103 458.44790 DYNA INTERN> 92.30766 103.47938 0.00000 37.52713 32.43900 DYNA EXTERN> -173.03284 -474.56931 0.00000 -263.54183 0.00000 DYNA PRESS> 0.00000 -305.63193 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.80522 239.58558 -645.39080 290.16835 DYNA PROP> 21.73304 -404.21470 246.81458 1.59052 458.44790 DYNA INTERN> 92.30766 103.47938 0.00000 37.52713 32.43900 DYNA EXTERN> -173.03284 -474.56931 0.00000 -263.54183 0.00000 DYNA PRESS> 0.00000 -305.63193 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 -406.26841 250.76210 -657.03051 303.70452 DYNA PROP> 21.77500 -403.79198 257.88192 2.47644 516.83108 DYNA INTERN> 87.95760 93.89903 0.00000 27.29809 31.06888 DYNA EXTERN> -165.11922 -472.79581 0.00000 -259.33910 0.00000 DYNA PRESS> 0.00000 -344.55405 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 -406.18728 236.99996 -643.18724 287.03683 DYNA PROP> 21.45951 -403.78131 244.20401 2.40597 261.30652 DYNA INTERN> 81.32664 112.91046 0.00000 28.68425 32.29922 DYNA EXTERN> -158.83058 -479.92949 0.00000 -259.64774 0.00000 DYNA PRESS> 0.00000 -174.20435 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.18728 236.99996 -643.18724 287.03683 DYNA PROP> 21.45951 -403.06247 244.20401 3.12481 261.30652 DYNA INTERN> 81.32664 112.91046 0.00000 28.68425 32.29922 DYNA EXTERN> -158.83058 -479.92949 0.00000 -259.64774 0.00000 DYNA PRESS> 0.00000 -174.20435 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 -405.99280 236.71935 -642.71215 286.69698 DYNA PROP> 22.19981 -403.92226 244.36005 2.07054 16.70561 DYNA INTERN> 92.38925 101.29451 0.00000 34.14626 30.07034 DYNA EXTERN> -156.57033 -482.82626 0.00000 -261.21592 0.00000 DYNA PRESS> 0.00000 -11.13707 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 -406.50156 250.02286 -656.52442 302.80921 DYNA PROP> 21.20543 -403.73886 256.73340 2.76270 -74.13580 DYNA INTERN> 79.63293 102.18702 0.00000 31.16951 34.43486 DYNA EXTERN> -173.75815 -471.16078 0.00000 -259.02981 0.00000 DYNA PRESS> 0.00000 49.42387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.50156 250.02286 -656.52442 302.80921 DYNA PROP> 21.20543 -404.11822 256.73340 2.38334 -74.13580 DYNA INTERN> 79.63293 102.18702 0.00000 31.16951 34.43486 DYNA EXTERN> -173.75815 -471.16078 0.00000 -259.02981 0.00000 DYNA PRESS> 0.00000 49.42387 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 -406.06692 240.65298 -646.71990 291.46111 DYNA PROP> 21.48233 -403.64022 247.57682 2.42670 613.15812 DYNA INTERN> 87.84724 103.93868 0.00000 39.48786 34.09525 DYNA EXTERN> -173.60793 -475.79013 0.00000 -262.69086 0.00000 DYNA PRESS> 0.00000 -408.77208 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 -406.33113 234.78673 -641.11787 284.35634 DYNA PROP> 20.65548 -403.63373 241.53573 2.69740 285.77438 DYNA INTERN> 82.02600 96.60452 0.00000 34.40641 40.57381 DYNA EXTERN> -157.56017 -472.78798 0.00000 -264.38046 0.00000 DYNA PRESS> 0.00000 -190.51625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33113 234.78673 -641.11787 284.35634 DYNA PROP> 20.65548 -403.22098 241.53573 3.11015 285.77438 DYNA INTERN> 82.02600 96.60452 0.00000 34.40641 40.57381 DYNA EXTERN> -157.56017 -472.78798 0.00000 -264.38046 0.00000 DYNA PRESS> 0.00000 -190.51625 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 -405.72168 224.82835 -630.55003 272.29548 DYNA PROP> 21.58591 -403.55214 232.06607 2.16954 403.85089 DYNA INTERN> 88.89115 116.96815 0.00000 35.29063 37.89634 DYNA EXTERN> -165.12472 -478.35587 0.00000 -266.11569 0.00000 DYNA PRESS> 0.00000 -269.23393 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 -406.13334 237.95625 -644.08959 288.19503 DYNA PROP> 20.70078 -403.62032 244.81675 2.51301 387.73023 DYNA INTERN> 77.41369 105.60088 0.00000 41.10441 40.81015 DYNA EXTERN> -181.19614 -464.15043 0.00000 -263.67214 0.00000 DYNA PRESS> 0.00000 -258.48682 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.06266 240.84185 -646.90450 291.68985 AVER PROP> 21.38483 -403.68640 247.96915 2.37626 251.07323 AVER INTERN> 81.88761 108.31815 0.00000 35.13603 33.77239 AVER EXTERN> -168.96941 -475.24469 0.00000 -261.80460 0.00000 AVER PRESS> 0.00000 -167.38215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2360.00000 0.46253 8.57103 8.89509 10.38060 FLUC PROP> 0.73348 0.14418 8.30623 0.47339 272.51181 FLUC INTERN> 6.56328 6.49529 0.00000 4.26162 3.97408 FLUC EXTERN> 6.88470 6.90291 0.00000 2.27944 0.00000 FLUC PRESS> 0.00000 181.67454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.70342943E-05 -1.70342943E-05 E AT STEP 0 : -403.67787 -403.67787 CORR. COEFFICIENT : -3.41067404E-02 -3.41067404E-02 VELOCITIES HAVE BEEN SCALED - 1.03846 OLD TEMPERATURE - 288.1950 NEW TEMPERATURE - 310.7888 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6668902 VELOCITY : -3.06264459E-15 -3.32139298E-14 -1.40889075E-02 ANGULAR MOMENTUM : -30.677987 222.38311 -9.55667098E-10 KINETIC ENERGY : 0.34907395 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -387.87364 256.21595 -644.08959 310.30982 DYNA PROP> 20.70078 -385.58413 263.07947 2.28951 389.74732 DYNA INTERN> 77.41369 105.60088 0.00000 41.10441 40.81015 DYNA EXTERN> -181.19614 -464.15043 0.00000 -263.67214 0.00000 DYNA PRESS> 0.00000 -259.83154 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 -388.14175 271.25061 -659.39236 328.51869 DYNA PROP> 20.91732 -385.02609 278.02328 3.11566 57.08057 DYNA INTERN> 77.61931 96.46405 0.00000 36.39562 31.01734 DYNA EXTERN> -164.48404 -473.02177 0.00000 -263.38287 0.00000 DYNA PRESS> 0.00000 -38.05371 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 -388.07723 254.67683 -642.75406 308.44575 DYNA PROP> 21.18560 -385.14885 261.78829 2.92837 201.40544 DYNA INTERN> 80.16503 108.93105 0.00000 26.20635 45.84958 DYNA EXTERN> -175.72307 -468.08087 0.00000 -260.10213 0.00000 DYNA PRESS> 0.00000 -134.27029 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.97610 OLD TEMPERATURE - 308.4458 NEW TEMPERATURE - 293.8785 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.6739459 VELOCITY : -5.43260826E-15 2.05196935E-15 -1.69784824E-03 ANGULAR MOMENTUM : -34.003252 0.29080669 4.21538832E-11 KINETIC ENERGY : 5.06944655E-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> 1180200 2360.40000 -400.11147 242.64259 -642.75406 293.87077 DYNA PROP> 21.18560 -397.74188 249.74901 2.36959 199.65604 DYNA INTERN> 80.16503 108.93105 0.00000 26.20635 45.84958 DYNA EXTERN> -175.72307 -468.08087 0.00000 -260.10213 0.00000 DYNA PRESS> 0.00000 -133.10402 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 -400.03374 247.08119 -647.11493 299.24647 DYNA PROP> 21.13594 -397.31698 254.02576 2.71676 57.72114 DYNA INTERN> 72.00890 107.58789 0.00000 33.71742 33.10518 DYNA EXTERN> -163.96153 -471.11085 0.00000 -258.46193 0.00000 DYNA PRESS> 0.00000 -38.48076 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 -399.44804 238.11774 -637.56578 288.39060 DYNA PROP> 21.37893 -397.17925 245.43101 2.26878 400.37598 DYNA INTERN> 86.47742 107.09732 0.00000 27.93912 40.33279 DYNA EXTERN> -171.91427 -467.60696 0.00000 -259.89120 0.00000 DYNA PRESS> 0.00000 -266.91732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.44804 238.11774 -637.56578 288.39060 DYNA PROP> 21.37893 -395.30143 245.43101 4.14660 400.37598 DYNA INTERN> 86.47742 107.09732 0.00000 27.93912 40.33279 DYNA EXTERN> -171.91427 -467.60696 0.00000 -259.89120 0.00000 DYNA PRESS> 0.00000 -266.91732 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 -399.36301 227.02522 -626.38823 274.95617 DYNA PROP> 21.97540 -397.22644 234.47124 2.13658 14.27041 DYNA INTERN> 83.43151 114.28109 0.00000 27.88462 42.03460 DYNA EXTERN> -155.58942 -475.65819 0.00000 -262.77245 0.00000 DYNA PRESS> 0.00000 -9.51361 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 -400.03719 260.82682 -660.86401 315.89417 DYNA PROP> 20.64583 -397.34183 267.62050 2.69535 345.57191 DYNA INTERN> 75.14819 104.93238 0.00000 29.55910 35.04661 DYNA EXTERN> -164.97314 -478.53778 0.00000 -262.03936 0.00000 DYNA PRESS> 0.00000 -230.38127 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.03719 260.82682 -660.86401 315.89417 DYNA PROP> 20.64583 -397.56823 267.62050 2.46896 345.57191 DYNA INTERN> 75.14819 104.93238 0.00000 29.55910 35.04661 DYNA EXTERN> -164.97314 -478.53778 0.00000 -262.03936 0.00000 DYNA PRESS> 0.00000 -230.38127 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 -400.39984 251.23835 -651.63819 304.28132 DYNA PROP> 20.88548 -397.49620 257.92263 2.90363 389.14671 DYNA INTERN> 76.55723 115.60210 0.00000 27.52892 37.68693 DYNA EXTERN> -174.75350 -472.84640 0.00000 -261.41347 0.00000 DYNA PRESS> 0.00000 -259.43114 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 -399.78107 237.64447 -637.42555 287.81742 DYNA PROP> 21.26422 -397.47664 244.88680 2.30444 60.38352 DYNA INTERN> 79.71195 113.48508 0.00000 32.85806 31.18753 DYNA EXTERN> -160.68603 -469.12740 0.00000 -264.85475 0.00000 DYNA PRESS> 0.00000 -40.25568 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> 1180800 2361.60000 -399.78107 237.64447 -637.42555 287.81742 DYNA PROP> 21.26422 -398.88823 244.88680 0.89284 60.38352 DYNA INTERN> 79.71195 113.48508 0.00000 32.85806 31.18753 DYNA EXTERN> -160.68603 -469.12740 0.00000 -264.85475 0.00000 DYNA PRESS> 0.00000 -40.25568 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 -399.48714 239.79305 -639.28019 290.41962 DYNA PROP> 21.20969 -397.32623 247.03500 2.16092 388.84096 DYNA INTERN> 76.27401 111.18624 0.00000 36.13112 38.32675 DYNA EXTERN> -171.66171 -468.47978 0.00000 -261.05682 0.00000 DYNA PRESS> 0.00000 -259.22731 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 -400.14528 242.10197 -642.24725 293.21601 DYNA PROP> 21.01474 -397.44065 248.94342 2.70463 418.79022 DYNA INTERN> 77.39163 116.76379 0.00000 31.13077 39.44698 DYNA EXTERN> -180.32752 -460.36423 0.00000 -266.28866 0.00000 DYNA PRESS> 0.00000 -279.19348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.29773 245.07412 -642.37185 296.81566 AVER PROP> 21.44317 -394.88876 252.30145 2.40897 260.02872 AVER INTERN> 81.90043 109.10589 0.00000 32.72771 34.41347 AVER EXTERN> -167.66249 -471.02570 0.00000 -261.83116 0.00000 AVER PRESS> 0.00000 -173.35248 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2362.00000 4.89422 9.63197 8.88595 11.66553 FLUC PROP> 0.66063 4.90336 9.44480 0.42056 292.00370 FLUC INTERN> 6.59333 7.42254 0.00000 4.19617 3.94711 FLUC EXTERN> 6.12813 5.23693 0.00000 2.41718 0.00000 FLUC PRESS> 0.00000 194.66913 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.19007203E-02 -1.19007203E-02 E AT STEP 0 : -388.93245 -388.93245 CORR. COEFFICIENT : -0.70062975 -0.70062975 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.14528 242.10197 -642.24725 293.21601 DYNA PROP> 21.01474 -398.26963 248.94342 1.87565 418.79022 DYNA INTERN> 77.39163 116.76379 0.00000 31.13077 39.44698 DYNA EXTERN> -180.32752 -460.36423 0.00000 -266.28866 0.00000 DYNA PRESS> 0.00000 -279.19348 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 -399.46727 254.46058 -653.92785 308.18385 DYNA PROP> 21.56855 -397.34286 261.82521 2.12441 9.44069 DYNA INTERN> 72.30213 108.35934 0.00000 30.73463 33.05521 DYNA EXTERN> -163.24854 -473.31538 0.00000 -261.81524 0.00000 DYNA PRESS> 0.00000 -6.29379 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 -399.96343 236.02057 -635.98400 285.85067 DYNA PROP> 20.80508 -397.30001 242.82679 2.66342 134.96898 DYNA INTERN> 77.31866 111.91628 0.00000 43.68744 38.18739 DYNA EXTERN> -172.95471 -469.21117 0.00000 -264.92790 0.00000 DYNA PRESS> 0.00000 -89.97932 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.96343 236.02057 -635.98400 285.85067 DYNA PROP> 20.80508 -397.50174 242.82679 2.46170 134.96898 DYNA INTERN> 77.31866 111.91628 0.00000 43.68744 38.18739 DYNA EXTERN> -172.95471 -469.21117 0.00000 -264.92790 0.00000 DYNA PRESS> 0.00000 -89.97932 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 -399.11553 237.58771 -636.70324 287.74868 DYNA PROP> 21.58705 -397.40141 244.98407 1.71412 -217.53042 DYNA INTERN> 78.72268 110.73534 0.00000 39.74945 35.00860 DYNA EXTERN> -163.98118 -475.04955 0.00000 -261.88859 0.00000 DYNA PRESS> 0.00000 145.02028 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 -399.50469 228.74762 -628.25231 277.04221 DYNA PROP> 21.71946 -397.43534 235.93780 2.06935 31.93797 DYNA INTERN> 87.44283 116.62047 0.00000 36.28407 28.00135 DYNA EXTERN> -157.12983 -474.53006 0.00000 -264.94115 0.00000 DYNA PRESS> 0.00000 -21.29198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.50469 228.74762 -628.25231 277.04221 DYNA PROP> 21.71946 -393.78739 235.93780 5.71730 31.93797 DYNA INTERN> 87.44283 116.62047 0.00000 36.28407 28.00135 DYNA EXTERN> -157.12983 -474.53006 0.00000 -264.94115 0.00000 DYNA PRESS> 0.00000 -21.29198 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 -400.39274 255.70421 -656.09694 309.69004 DYNA PROP> 20.45843 -397.38672 262.00098 3.00602 373.02646 DYNA INTERN> 74.90464 109.87235 0.00000 33.14580 35.64006 DYNA EXTERN> -157.07692 -488.57310 0.00000 -264.00979 0.00000 DYNA PRESS> 0.00000 -248.68431 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 -399.61450 237.96456 -637.57906 288.20508 DYNA PROP> 21.41960 -397.52383 245.18486 2.09067 138.62758 DYNA INTERN> 79.93974 112.23275 0.00000 37.84028 27.73412 DYNA EXTERN> -158.93879 -470.55604 0.00000 -265.83112 0.00000 DYNA PRESS> 0.00000 -92.41838 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.61450 237.96456 -637.57906 288.20508 DYNA PROP> 21.41960 -398.63828 245.18486 0.97622 138.62758 DYNA INTERN> 79.93974 112.23275 0.00000 37.84028 27.73412 DYNA EXTERN> -158.93879 -470.55604 0.00000 -265.83112 0.00000 DYNA PRESS> 0.00000 -92.41838 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 -399.58880 246.80186 -646.39065 298.90817 DYNA PROP> 21.04882 -397.28755 253.90187 2.30125 705.78287 DYNA INTERN> 80.43326 111.50469 0.00000 34.71977 31.99813 DYNA EXTERN> -174.09196 -464.12106 0.00000 -266.83348 0.00000 DYNA PRESS> 0.00000 -470.52191 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 -399.87947 239.01476 -638.89423 289.47701 DYNA PROP> 21.05239 -397.53701 246.07836 2.34246 -2.72012 DYNA INTERN> 85.22003 107.04920 0.00000 38.33135 29.48786 DYNA EXTERN> -158.97081 -474.80336 0.00000 -265.20850 0.00000 DYNA PRESS> 0.00000 1.81341 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.87947 239.01476 -638.89423 289.47701 DYNA PROP> 21.05239 -395.61030 246.07836 4.26917 -2.72012 DYNA INTERN> 85.22003 107.04920 0.00000 38.33135 29.48786 DYNA EXTERN> -158.97081 -474.80336 0.00000 -265.20850 0.00000 DYNA PRESS> 0.00000 1.81341 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 -399.91871 241.73637 -641.65508 292.77322 DYNA PROP> 21.44968 -397.58856 248.67652 2.33015 -21.59381 DYNA INTERN> 75.80860 107.35604 0.00000 37.15040 35.45809 DYNA EXTERN> -168.18894 -465.09923 0.00000 -264.14004 0.00000 DYNA PRESS> 0.00000 14.39587 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 -399.70544 248.40242 -648.10785 300.84665 DYNA PROP> 22.03582 -397.48034 255.67305 2.22509 646.65879 DYNA INTERN> 92.76946 97.70168 0.00000 39.05714 32.63253 DYNA EXTERN> -181.02068 -462.16171 0.00000 -267.08628 0.00000 DYNA PRESS> 0.00000 -431.10586 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.76064 242.31734 -642.07798 293.47686 AVER PROP> 21.15859 -397.42735 249.31550 2.33328 251.75915 AVER INTERN> 79.29428 110.04078 0.00000 36.45000 34.04069 AVER EXTERN> -165.34240 -471.84123 0.00000 -264.72010 0.00000 AVER PRESS> 0.00000 -167.83943 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2364.00000 0.43948 8.75385 9.03151 10.60202 FLUC PROP> 0.71838 0.11473 8.46632 0.46605 250.11300 FLUC INTERN> 6.06222 6.85662 0.00000 4.09962 4.07715 FLUC EXTERN> 6.47716 5.83906 0.00000 1.53176 0.00000 FLUC PRESS> 0.00000 166.74200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.18041612E-04 -2.18041612E-04 E AT STEP 0 : -397.31822 -397.31822 CORR. COEFFICIENT : -0.54863215 -0.54863215 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.70544 248.40242 -648.10785 300.84665 DYNA PROP> 22.03582 -395.12785 255.67305 4.57759 646.65879 DYNA INTERN> 92.76946 97.70168 0.00000 39.05714 32.63253 DYNA EXTERN> -181.02068 -462.16171 0.00000 -267.08628 0.00000 DYNA PRESS> 0.00000 -431.10586 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 -400.50668 258.12670 -658.63338 312.62398 DYNA PROP> 19.98491 -397.32965 264.40859 3.17703 113.00917 DYNA INTERN> 71.71855 106.69162 0.00000 28.91934 34.02390 DYNA EXTERN> -166.24842 -473.70592 0.00000 -260.03244 0.00000 DYNA PRESS> 0.00000 -75.33945 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 -399.65657 246.76047 -646.41705 298.85805 DYNA PROP> 21.13574 -397.33587 253.80120 2.32070 11.61300 DYNA INTERN> 69.46870 117.32925 0.00000 30.25672 39.23712 DYNA EXTERN> -170.54456 -469.52800 0.00000 -262.63628 0.00000 DYNA PRESS> 0.00000 -7.74200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.65657 246.76047 -646.41705 298.85805 DYNA PROP> 21.13574 -397.79322 253.80120 1.86335 11.61300 DYNA INTERN> 69.46870 117.32925 0.00000 30.25672 39.23712 DYNA EXTERN> -170.54456 -469.52800 0.00000 -262.63628 0.00000 DYNA PRESS> 0.00000 -7.74200 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 -398.62627 238.12422 -636.75049 288.39846 DYNA PROP> 22.96711 -397.24746 246.15426 1.37881 275.83711 DYNA INTERN> 84.30188 115.03786 0.00000 32.02511 39.92633 DYNA EXTERN> -167.36988 -482.37734 0.00000 -258.29444 0.00000 DYNA PRESS> 0.00000 -183.89141 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 -399.84429 254.61245 -654.45674 308.36778 DYNA PROP> 21.28045 -397.26931 261.49713 2.57499 204.69555 DYNA INTERN> 76.38712 112.78991 0.00000 30.35875 31.46976 DYNA EXTERN> -159.84578 -485.59272 0.00000 -260.02376 0.00000 DYNA PRESS> 0.00000 -136.46370 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.84429 254.61245 -654.45674 308.36778 DYNA PROP> 21.28045 -396.62409 261.49713 3.22021 204.69555 DYNA INTERN> 76.38712 112.78991 0.00000 30.35875 31.46976 DYNA EXTERN> -159.84578 -485.59272 0.00000 -260.02376 0.00000 DYNA PRESS> 0.00000 -136.46370 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 -399.98859 245.10448 -645.09306 296.85243 DYNA PROP> 20.41670 -397.38333 251.73266 2.60525 120.97129 DYNA INTERN> 73.92799 110.13356 0.00000 40.14453 38.81986 DYNA EXTERN> -164.26524 -486.31784 0.00000 -257.53591 0.00000 DYNA PRESS> 0.00000 -80.64753 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 -399.64335 251.66905 -651.31239 304.80295 DYNA PROP> 21.10634 -397.46595 258.76247 2.17739 31.90750 DYNA INTERN> 74.99288 113.00667 0.00000 35.22251 32.97336 DYNA EXTERN> -169.93128 -479.41035 0.00000 -258.16618 0.00000 DYNA PRESS> 0.00000 -21.27167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.64335 251.66905 -651.31239 304.80295 DYNA PROP> 21.10634 -397.59501 258.76247 2.04833 31.90750 DYNA INTERN> 74.99288 113.00667 0.00000 35.22251 32.97336 DYNA EXTERN> -169.93128 -479.41035 0.00000 -258.16618 0.00000 DYNA PRESS> 0.00000 -21.27167 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 -400.42537 260.20091 -660.62628 315.13611 DYNA PROP> 20.63242 -397.26671 266.57312 3.15866 371.11080 DYNA INTERN> 82.54179 105.13946 0.00000 38.40216 30.33348 DYNA EXTERN> -177.73330 -479.98444 0.00000 -259.32543 0.00000 DYNA PRESS> 0.00000 -247.40720 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 -400.12835 247.26183 -647.39019 299.46526 DYNA PROP> 20.81627 -397.31731 253.91472 2.81105 270.82225 DYNA INTERN> 75.85303 106.62051 0.00000 41.11996 39.74017 DYNA EXTERN> -160.10350 -489.45407 0.00000 -261.16628 0.00000 DYNA PRESS> 0.00000 -180.54817 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.12835 247.26183 -647.39019 299.46526 DYNA PROP> 20.81627 -396.06756 253.91472 4.06080 270.82225 DYNA INTERN> 75.85303 106.62051 0.00000 41.11996 39.74017 DYNA EXTERN> -160.10350 -489.45407 0.00000 -261.16628 0.00000 DYNA PRESS> 0.00000 -180.54817 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 -400.32012 247.74394 -648.06406 300.04915 DYNA PROP> 20.32549 -397.07506 253.99951 3.24506 571.01782 DYNA INTERN> 77.41285 106.78493 0.00000 41.72975 29.79237 DYNA EXTERN> -175.89939 -469.64522 0.00000 -258.23935 0.00000 DYNA PRESS> 0.00000 -380.67855 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 -399.59273 247.55083 -647.14356 299.81527 DYNA PROP> 21.92979 -397.29925 254.70404 2.29348 37.90441 DYNA INTERN> 78.36392 115.38932 0.00000 38.40879 38.42455 DYNA EXTERN> -167.59206 -488.53555 0.00000 -261.60253 0.00000 DYNA PRESS> 0.00000 -25.26960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.67118 245.47561 -645.14679 297.30192 AVER PROP> 21.33541 -397.32378 252.52144 2.34741 249.94113 AVER INTERN> 79.96109 110.76709 0.00000 35.85543 34.45744 AVER EXTERN> -167.35620 -478.95118 0.00000 -259.88047 0.00000 AVER PRESS> 0.00000 -166.62742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2366.00000 0.36818 8.35268 8.55618 10.11615 FLUC PROP> 0.62208 0.09292 8.15258 0.39386 233.16967 FLUC INTERN> 6.09226 6.40912 0.00000 3.94840 4.00964 FLUC EXTERN> 6.03739 8.47805 0.00000 2.49471 0.00000 FLUC PRESS> 0.00000 155.44645 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 9.22499912E-05 9.22499912E-05 E AT STEP 0 : -397.36995 -397.36995 CORR. COEFFICIENT : 0.28660178 0.28660178 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.59273 247.55083 -647.14356 299.81527 DYNA PROP> 21.92979 -398.66614 254.70404 0.92659 37.90441 DYNA INTERN> 78.36392 115.38932 0.00000 38.40879 38.42455 DYNA EXTERN> -167.59206 -488.53555 0.00000 -261.60253 0.00000 DYNA PRESS> 0.00000 -25.26960 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 -400.09591 252.89217 -652.98809 306.28431 DYNA PROP> 20.61527 -397.18281 259.32024 2.91311 -379.36360 DYNA INTERN> 74.74130 100.19712 0.00000 38.52052 40.92130 DYNA EXTERN> -163.03030 -486.57016 0.00000 -257.76787 0.00000 DYNA PRESS> 0.00000 252.90906 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 -399.35584 240.75484 -640.11068 291.58446 DYNA PROP> 21.51931 -397.27171 247.92649 2.08413 121.52430 DYNA INTERN> 87.95484 101.71424 0.00000 42.28519 39.11044 DYNA EXTERN> -169.61984 -484.25653 0.00000 -257.29901 0.00000 DYNA PRESS> 0.00000 -81.01620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.35584 240.75484 -640.11068 291.58446 DYNA PROP> 21.51931 -400.64560 247.92649 -1.28976 121.52430 DYNA INTERN> 87.95484 101.71424 0.00000 42.28519 39.11044 DYNA EXTERN> -169.61984 -484.25653 0.00000 -257.29901 0.00000 DYNA PRESS> 0.00000 -81.01620 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 -399.94642 251.24503 -651.19144 304.28941 DYNA PROP> 20.78292 -397.21272 258.10475 2.73370 218.44171 DYNA INTERN> 77.35806 109.01499 0.00000 35.43023 37.40424 DYNA EXTERN> -162.52003 -488.26336 0.00000 -259.61557 0.00000 DYNA PRESS> 0.00000 -145.62780 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 -399.34119 234.94544 -634.28663 284.54855 DYNA PROP> 21.44301 -397.24574 242.32635 2.09545 317.16954 DYNA INTERN> 82.63282 124.62354 0.00000 34.11114 30.22615 DYNA EXTERN> -170.62544 -473.41136 0.00000 -261.84347 0.00000 DYNA PRESS> 0.00000 -211.44636 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.34119 234.94544 -634.28663 284.54855 DYNA PROP> 21.44301 -396.80804 242.32635 2.53315 317.16954 DYNA INTERN> 82.63282 124.62354 0.00000 34.11114 30.22615 DYNA EXTERN> -170.62544 -473.41136 0.00000 -261.84347 0.00000 DYNA PRESS> 0.00000 -211.44636 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 -399.73006 256.02284 -655.75291 310.07595 DYNA PROP> 21.35733 -397.24343 262.96829 2.48664 157.80081 DYNA INTERN> 77.38300 104.48048 0.00000 38.73547 34.64888 DYNA EXTERN> -166.50709 -483.52163 0.00000 -260.97202 0.00000 DYNA PRESS> 0.00000 -105.20054 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 -399.53065 246.60321 -646.13387 298.66759 DYNA PROP> 21.10025 -397.28535 253.80731 2.24531 821.56590 DYNA INTERN> 86.99851 110.93825 0.00000 40.36882 33.22129 DYNA EXTERN> -172.79889 -480.78702 0.00000 -264.07483 0.00000 DYNA PRESS> 0.00000 -547.71060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.53065 246.60321 -646.13387 298.66759 DYNA PROP> 21.10025 -396.88864 253.80731 2.64201 821.56590 DYNA INTERN> 86.99851 110.93825 0.00000 40.36882 33.22129 DYNA EXTERN> -172.79889 -480.78702 0.00000 -264.07483 0.00000 DYNA PRESS> 0.00000 -547.71060 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 -399.82929 247.23788 -647.06717 299.43625 DYNA PROP> 20.65315 -397.37776 254.17324 2.45153 538.83451 DYNA INTERN> 80.96692 110.01197 0.00000 33.78562 32.51662 DYNA EXTERN> -151.73388 -486.31651 0.00000 -266.29791 0.00000 DYNA PRESS> 0.00000 -359.22301 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 -399.57563 238.72416 -638.29979 289.12506 DYNA PROP> 21.24495 -397.41525 245.74234 2.16038 -175.43509 DYNA INTERN> 70.34622 118.79651 0.00000 37.15725 36.39800 DYNA EXTERN> -164.76352 -470.62587 0.00000 -265.60837 0.00000 DYNA PRESS> 0.00000 116.95672 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.57563 238.72416 -638.29979 289.12506 DYNA PROP> 21.24495 -397.67816 245.74234 1.89747 -175.43509 DYNA INTERN> 70.34622 118.79651 0.00000 37.15725 36.39800 DYNA EXTERN> -164.76352 -470.62587 0.00000 -265.60837 0.00000 DYNA PRESS> 0.00000 116.95672 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 -399.36867 253.65417 -653.02284 307.20719 DYNA PROP> 21.04408 -397.22715 260.68839 2.14151 306.10904 DYNA INTERN> 75.56119 111.82057 0.00000 36.92935 29.72149 DYNA EXTERN> -171.02073 -472.01326 0.00000 -264.02145 0.00000 DYNA PRESS> 0.00000 -204.07269 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 -399.92500 249.34454 -649.26955 301.98768 DYNA PROP> 21.26026 -397.26177 256.13409 2.66323 108.80333 DYNA INTERN> 80.37493 104.46955 0.00000 40.14335 31.81119 DYNA EXTERN> -155.24180 -490.55922 0.00000 -260.26754 0.00000 DYNA PRESS> 0.00000 -72.53555 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.60745 246.20803 -645.81548 298.18897 AVER PROP> 21.17587 -397.25901 253.25041 2.34844 240.60783 AVER INTERN> 78.65957 110.98585 0.00000 36.87922 34.74884 AVER EXTERN> -165.17743 -480.33685 0.00000 -261.57469 0.00000 AVER PRESS> 0.00000 -160.40522 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2368.00000 0.37811 8.57544 8.79389 10.38594 FLUC PROP> 0.65382 0.08023 8.37149 0.40835 250.41936 FLUC INTERN> 6.11908 6.99353 0.00000 3.76140 3.84139 FLUC EXTERN> 5.86153 5.89759 0.00000 2.62768 0.00000 FLUC PRESS> 0.00000 166.94624 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.89758388E-05 -3.89758388E-05 E AT STEP 0 : -397.23950 -397.23950 CORR. COEFFICIENT : -0.14023749 -0.14023749 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.92500 249.34454 -649.26955 301.98768 DYNA PROP> 21.26026 -396.88661 256.13409 3.03840 108.80333 DYNA INTERN> 80.37493 104.46955 0.00000 40.14335 31.81119 DYNA EXTERN> -155.24180 -490.55922 0.00000 -260.26754 0.00000 DYNA PRESS> 0.00000 -72.53555 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 -399.82625 244.49780 -644.32404 296.11766 DYNA PROP> 20.41117 -397.37728 251.22473 2.44897 368.14750 DYNA INTERN> 67.24147 115.04927 0.00000 41.95290 41.35497 DYNA EXTERN> -162.44663 -479.47734 0.00000 -267.99868 0.00000 DYNA PRESS> 0.00000 -245.43166 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 -399.83851 260.74153 -660.58004 315.79086 DYNA PROP> 20.81545 -397.27164 267.43601 2.56687 377.93446 DYNA INTERN> 78.56396 111.01947 0.00000 30.16496 31.44161 DYNA EXTERN> -161.87959 -482.25649 0.00000 -267.63396 0.00000 DYNA PRESS> 0.00000 -251.95631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.83851 260.74153 -660.58004 315.79086 DYNA PROP> 20.81545 -395.67293 267.43601 4.16558 377.93446 DYNA INTERN> 78.56396 111.01947 0.00000 30.16496 31.44161 DYNA EXTERN> -161.87959 -482.25649 0.00000 -267.63396 0.00000 DYNA PRESS> 0.00000 -251.95631 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 -399.51881 239.46534 -638.98415 290.02272 DYNA PROP> 20.72976 -397.27881 246.31493 2.24000 282.54988 DYNA INTERN> 74.47297 119.28366 0.00000 35.39394 37.14755 DYNA EXTERN> -171.11501 -470.98320 0.00000 -263.18405 0.00000 DYNA PRESS> 0.00000 -188.36659 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 -399.13597 255.88928 -655.02525 309.91418 DYNA PROP> 21.42139 -397.23175 263.13284 1.90422 291.47598 DYNA INTERN> 77.14934 113.28841 0.00000 32.90938 30.13314 DYNA EXTERN> -169.18700 -474.89388 0.00000 -264.42462 0.00000 DYNA PRESS> 0.00000 -194.31732 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.13597 255.88928 -655.02525 309.91418 DYNA PROP> 21.42139 -394.74432 263.13284 4.39164 291.47598 DYNA INTERN> 77.14934 113.28841 0.00000 32.90938 30.13314 DYNA EXTERN> -169.18700 -474.89388 0.00000 -264.42462 0.00000 DYNA PRESS> 0.00000 -194.31732 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 -399.52537 248.57619 -648.10156 301.05711 DYNA PROP> 20.83560 -397.13218 255.37717 2.39320 -189.35242 DYNA INTERN> 76.10603 104.09182 0.00000 38.16195 37.51719 DYNA EXTERN> -156.60506 -484.63623 0.00000 -262.73725 0.00000 DYNA PRESS> 0.00000 126.23495 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 -399.98703 249.59583 -649.58286 302.29202 DYNA PROP> 20.14881 -397.09022 256.04313 2.89681 -226.22410 DYNA INTERN> 62.43109 104.99777 0.00000 33.95717 42.91196 DYNA EXTERN> -162.86641 -467.97018 0.00000 -263.04427 0.00000 DYNA PRESS> 0.00000 150.81607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.98703 249.59583 -649.58286 302.29202 DYNA PROP> 20.14881 -398.54216 256.04313 1.44487 -226.22410 DYNA INTERN> 62.43109 104.99777 0.00000 33.95717 42.91196 DYNA EXTERN> -162.86641 -467.97018 0.00000 -263.04427 0.00000 DYNA PRESS> 0.00000 150.81607 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 -399.19133 231.48659 -630.67793 280.35945 DYNA PROP> 22.03398 -397.12557 238.69597 2.06577 581.78043 DYNA INTERN> 87.76972 104.06765 0.00000 36.82270 38.79067 DYNA EXTERN> -154.38065 -479.32131 0.00000 -264.42671 0.00000 DYNA PRESS> 0.00000 -387.85362 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 -399.36350 252.40600 -651.76950 305.69550 DYNA PROP> 21.04151 -397.41244 259.40725 1.95106 322.83673 DYNA INTERN> 78.32279 112.39312 0.00000 37.37553 35.61773 DYNA EXTERN> -169.34193 -479.13893 0.00000 -266.99781 0.00000 DYNA PRESS> 0.00000 -215.22448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.36350 252.40600 -651.76950 305.69550 DYNA PROP> 21.04151 -397.74630 259.40725 1.61720 322.83673 DYNA INTERN> 78.32279 112.39312 0.00000 37.37553 35.61773 DYNA EXTERN> -169.34193 -479.13893 0.00000 -266.99781 0.00000 DYNA PRESS> 0.00000 -215.22448 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 -399.72900 236.82972 -636.55873 286.83066 DYNA PROP> 21.13357 -397.28771 243.59155 2.44129 100.95319 DYNA INTERN> 86.11190 105.09071 0.00000 32.39763 32.47139 DYNA EXTERN> -150.27900 -480.30730 0.00000 -262.04405 0.00000 DYNA PRESS> 0.00000 -67.30213 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 -399.29642 245.51563 -644.81205 297.35039 DYNA PROP> 21.63190 -397.47036 252.72212 1.82606 222.60258 DYNA INTERN> 78.01426 105.19094 0.00000 34.02848 39.45955 DYNA EXTERN> -158.80906 -475.08033 0.00000 -267.61589 0.00000 DYNA PRESS> 0.00000 -148.40172 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.56639 243.74301 -643.30940 295.20351 AVER PROP> 21.03564 -397.27465 250.62063 2.29174 253.86649 AVER INTERN> 78.36290 111.15926 0.00000 36.60022 35.72939 AVER EXTERN> -164.30048 -475.48347 0.00000 -265.37721 0.00000 AVER PRESS> 0.00000 -169.24433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2370.00000 0.33674 8.52833 8.70863 10.32888 FLUC PROP> 0.57406 0.11982 8.36116 0.34955 239.00421 FLUC INTERN> 5.94890 7.13181 0.00000 5.79335 4.08563 FLUC EXTERN> 6.27554 6.12594 0.00000 2.18512 0.00000 FLUC PRESS> 0.00000 159.33614 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 6.46934818E-05 6.46934818E-05 E AT STEP 0 : -397.30703 -397.30703 CORR. COEFFICIENT : 0.15586431 0.15586431 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.29642 245.51563 -644.81205 297.35039 DYNA PROP> 21.63190 -397.46844 252.72212 1.82798 222.60258 DYNA INTERN> 78.01426 105.19094 0.00000 34.02848 39.45955 DYNA EXTERN> -158.80906 -475.08033 0.00000 -267.61589 0.00000 DYNA PRESS> 0.00000 -148.40172 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 -400.05593 251.68606 -651.74199 304.82356 DYNA PROP> 19.64243 -397.34963 257.97415 2.70630 -119.31589 DYNA INTERN> 66.66492 105.92538 0.00000 35.76926 38.89811 DYNA EXTERN> -160.04821 -470.07606 0.00000 -268.87539 0.00000 DYNA PRESS> 0.00000 79.54393 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 -399.62396 250.89115 -650.51511 303.86082 DYNA PROP> 20.65839 -397.19710 257.62898 2.42686 380.40462 DYNA INTERN> 73.93852 111.35490 0.00000 35.65246 36.68977 DYNA EXTERN> -170.06937 -470.58427 0.00000 -267.49714 0.00000 DYNA PRESS> 0.00000 -253.60308 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.62396 250.89115 -650.51511 303.86082 DYNA PROP> 20.65839 -395.32796 257.62898 4.29600 380.40462 DYNA INTERN> 73.93852 111.35490 0.00000 35.65246 36.68977 DYNA EXTERN> -170.06937 -470.58427 0.00000 -267.49714 0.00000 DYNA PRESS> 0.00000 -253.60308 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 -399.01635 237.87643 -636.89278 288.09836 DYNA PROP> 22.05481 -397.23907 245.32171 1.77728 41.15297 DYNA INTERN> 86.93689 108.73188 0.00000 38.02374 39.54307 DYNA EXTERN> -167.66677 -477.70796 0.00000 -264.75364 0.00000 DYNA PRESS> 0.00000 -27.43531 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 -399.87871 252.23195 -652.11067 305.48470 DYNA PROP> 20.92657 -397.40134 259.23956 2.47738 159.83338 DYNA INTERN> 74.45455 104.68821 0.00000 34.76953 39.23856 DYNA EXTERN> -157.38305 -479.85108 0.00000 -268.02739 0.00000 DYNA PRESS> 0.00000 -106.55559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.87871 252.23195 -652.11067 305.48470 DYNA PROP> 20.92657 -399.61159 259.23956 0.26713 159.83338 DYNA INTERN> 74.45455 104.68821 0.00000 34.76953 39.23856 DYNA EXTERN> -157.38305 -479.85108 0.00000 -268.02739 0.00000 DYNA PRESS> 0.00000 -106.55559 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 -399.60180 252.81149 -652.41329 306.18660 DYNA PROP> 20.99774 -397.15853 259.78633 2.44327 302.07071 DYNA INTERN> 80.95844 103.55384 0.00000 35.25598 34.28432 DYNA EXTERN> -167.75419 -477.18903 0.00000 -261.52266 0.00000 DYNA PRESS> 0.00000 -201.38047 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 -398.72834 231.80353 -630.53187 280.74330 DYNA PROP> 21.78889 -397.07712 239.47308 1.65122 106.07988 DYNA INTERN> 90.34155 115.84311 0.00000 34.49012 34.26189 DYNA EXTERN> -157.96648 -482.83477 0.00000 -264.66730 0.00000 DYNA PRESS> 0.00000 -70.71992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.72834 231.80353 -630.53187 280.74330 DYNA PROP> 21.78889 -397.32798 239.47308 1.40036 106.07988 DYNA INTERN> 90.34155 115.84311 0.00000 34.49012 34.26189 DYNA EXTERN> -157.96648 -482.83477 0.00000 -264.66730 0.00000 DYNA PRESS> 0.00000 -70.71992 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 -399.13300 238.33471 -637.46770 288.65338 DYNA PROP> 21.65570 -397.13460 245.72583 1.99839 628.76053 DYNA INTERN> 94.96333 104.93720 0.00000 35.93370 30.86950 DYNA EXTERN> -160.68355 -480.81939 0.00000 -262.66849 0.00000 DYNA PRESS> 0.00000 -419.17368 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 -399.90759 257.02756 -656.93515 311.29278 DYNA PROP> 21.03424 -397.16074 263.82455 2.74685 235.09469 DYNA INTERN> 77.11484 99.57151 0.00000 38.37429 35.73148 DYNA EXTERN> -167.87680 -473.84595 0.00000 -266.00451 0.00000 DYNA PRESS> 0.00000 -156.72979 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.90759 257.02756 -656.93515 311.29278 DYNA PROP> 21.03424 -398.50719 263.82455 1.40040 235.09469 DYNA INTERN> 77.11484 99.57151 0.00000 38.37429 35.73148 DYNA EXTERN> -167.87680 -473.84595 0.00000 -266.00451 0.00000 DYNA PRESS> 0.00000 -156.72979 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 -399.51113 231.29418 -630.80530 280.12641 DYNA PROP> 22.02466 -397.26595 238.69687 2.24518 212.03759 DYNA INTERN> 94.53077 103.94304 0.00000 50.23304 36.88833 DYNA EXTERN> -172.67911 -476.79893 0.00000 -266.92245 0.00000 DYNA PRESS> 0.00000 -141.35839 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 -399.81640 251.89751 -651.71391 305.07964 DYNA PROP> 21.33518 -397.44792 258.98942 2.36848 269.62723 DYNA INTERN> 79.59764 109.82424 0.00000 41.12131 33.30731 DYNA EXTERN> -163.42322 -483.27037 0.00000 -268.87082 0.00000 DYNA PRESS> 0.00000 -179.75149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.56616 245.46566 -645.03182 297.28986 AVER PROP> 21.02523 -397.23355 252.46291 2.33261 254.34277 AVER INTERN> 80.15645 109.86356 0.00000 37.88122 34.75527 AVER EXTERN> -163.64188 -478.07138 0.00000 -265.97505 0.00000 AVER PRESS> 0.00000 -169.56185 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2372.00000 0.39318 8.50710 8.73885 10.30317 FLUC PROP> 0.62562 0.13984 8.29378 0.40329 245.84217 FLUC INTERN> 6.04355 6.46448 0.00000 4.93804 3.91811 FLUC EXTERN> 5.98143 5.51898 0.00000 2.57071 0.00000 FLUC PRESS> 0.00000 163.89478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.44479809E-04 1.44479809E-04 E AT STEP 0 : -397.30586 -397.30586 CORR. COEFFICIENT : 0.29824740 0.29824740 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.81640 251.89751 -651.71391 305.07964 DYNA PROP> 21.33518 -398.07572 258.98942 1.74068 269.62723 DYNA INTERN> 79.59764 109.82424 0.00000 41.12131 33.30731 DYNA EXTERN> -163.42322 -483.27037 0.00000 -268.87082 0.00000 DYNA PRESS> 0.00000 -179.75149 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 -400.22079 260.08041 -660.30120 314.99017 DYNA PROP> 20.96412 -397.34649 266.92831 2.87430 240.58982 DYNA INTERN> 80.78542 99.61740 0.00000 31.34658 40.97607 DYNA EXTERN> -168.07652 -475.60375 0.00000 -269.34640 0.00000 DYNA PRESS> 0.00000 -160.39321 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 -399.70859 257.18760 -656.89619 311.48661 DYNA PROP> 21.13093 -397.18659 264.17162 2.52200 372.33997 DYNA INTERN> 85.29129 102.12680 0.00000 38.89541 36.14084 DYNA EXTERN> -161.89000 -488.58905 0.00000 -268.87148 0.00000 DYNA PRESS> 0.00000 -248.22665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99242 OLD TEMPERATURE - 311.4866 NEW TEMPERATURE - 306.7801 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.0618961 VELOCITY : -1.86535207E-14 -1.10227932E-16 -5.76779963E-03 ANGULAR MOMENTUM : -60.264618 161.85341 3.71140690E-10 KINETIC ENERGY : 5.85036738E-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> 1186200 2372.40000 -403.68342 253.21276 -656.89619 306.67258 DYNA PROP> 21.13093 -401.35338 260.19558 2.33004 371.81135 DYNA INTERN> 85.29129 102.12680 0.00000 38.89541 36.14084 DYNA EXTERN> -161.89000 -488.58905 0.00000 -268.87148 0.00000 DYNA PRESS> 0.00000 -247.87423 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 -403.09200 241.03322 -644.12522 291.92162 DYNA PROP> 21.71836 -401.25377 248.38618 1.83823 173.19503 DYNA INTERN> 80.44974 106.37914 0.00000 37.14274 30.91368 DYNA EXTERN> -164.09403 -469.22615 0.00000 -265.69032 0.00000 DYNA PRESS> 0.00000 -115.46335 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 -403.36180 251.68550 -655.04730 304.82287 DYNA PROP> 20.72786 -401.03244 258.61974 2.32936 506.85040 DYNA INTERN> 81.20352 114.19209 0.00000 34.44260 29.32398 DYNA EXTERN> -171.25486 -474.86575 0.00000 -268.08887 0.00000 DYNA PRESS> 0.00000 -337.90026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.36180 251.68550 -655.04730 304.82287 DYNA PROP> 20.72786 -401.43941 258.61974 1.92240 506.85040 DYNA INTERN> 81.20352 114.19209 0.00000 34.44260 29.32398 DYNA EXTERN> -171.25486 -474.86575 0.00000 -268.08887 0.00000 DYNA PRESS> 0.00000 -337.90026 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 -402.90485 231.73873 -634.64358 280.66482 DYNA PROP> 22.11538 -401.00226 239.13846 1.90259 267.20887 DYNA INTERN> 90.03133 109.58351 0.00000 37.68041 32.85569 DYNA EXTERN> -165.74279 -472.33841 0.00000 -266.71333 0.00000 DYNA PRESS> 0.00000 -178.13924 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 -403.33106 245.29828 -648.62934 297.08715 DYNA PROP> 21.26446 -401.12606 252.30031 2.20500 13.29375 DYNA INTERN> 75.13145 113.83299 0.00000 40.19116 39.05197 DYNA EXTERN> -174.18302 -476.56007 0.00000 -266.09383 0.00000 DYNA PRESS> 0.00000 -8.86250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33106 245.29828 -648.62934 297.08715 DYNA PROP> 21.26446 -402.63685 252.30031 0.69421 13.29375 DYNA INTERN> 75.13145 113.83299 0.00000 40.19116 39.05197 DYNA EXTERN> -174.18302 -476.56007 0.00000 -266.09383 0.00000 DYNA PRESS> 0.00000 -8.86250 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 -403.82491 245.08223 -648.90714 296.82548 DYNA PROP> 20.24443 -401.04516 251.92363 2.77975 253.14905 DYNA INTERN> 77.04483 115.15830 0.00000 35.71435 32.27538 DYNA EXTERN> -167.83699 -474.07894 0.00000 -267.18409 0.00000 DYNA PRESS> 0.00000 -168.76603 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 -403.16260 240.34252 -643.50512 291.08509 DYNA PROP> 21.80284 -401.02650 247.72741 2.13610 -26.59326 DYNA INTERN> 80.15965 114.74689 0.00000 30.33901 31.65830 DYNA EXTERN> -154.93898 -481.39103 0.00000 -264.07894 0.00000 DYNA PRESS> 0.00000 17.72884 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.16260 240.34252 -643.50512 291.08509 DYNA PROP> 21.80284 -399.44885 247.72741 3.71375 -26.59326 DYNA INTERN> 80.15965 114.74689 0.00000 30.33901 31.65830 DYNA EXTERN> -154.93898 -481.39103 0.00000 -264.07894 0.00000 DYNA PRESS> 0.00000 17.72884 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 -403.48384 240.32680 -643.81065 291.06606 DYNA PROP> 21.63019 -401.06622 247.50596 2.41762 599.15984 DYNA INTERN> 89.65117 110.92692 0.00000 35.62165 34.18714 DYNA EXTERN> -178.23192 -469.11780 0.00000 -266.84780 0.00000 DYNA PRESS> 0.00000 -399.43989 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 -403.25445 238.58588 -641.84033 288.95758 DYNA PROP> 21.02826 -401.05331 245.89451 2.20114 176.44018 DYNA INTERN> 85.48179 108.70574 0.00000 34.10127 26.16584 DYNA EXTERN> -150.62473 -484.82885 0.00000 -260.84139 0.00000 DYNA PRESS> 0.00000 -117.62678 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.66899 244.62098 -647.28997 296.26685 AVER PROP> 21.11342 -400.31084 251.69591 2.35815 254.42570 AVER INTERN> 80.30868 110.89911 0.00000 36.18480 34.28184 AVER EXTERN> -165.89611 -476.54254 0.00000 -266.52576 0.00000 AVER PRESS> 0.00000 -169.61713 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2374.00000 1.53261 8.78189 8.69779 10.63598 FLUC PROP> 0.62684 1.50677 8.58998 0.40557 222.26797 FLUC INTERN> 6.14768 6.10947 0.00000 4.23998 3.87287 FLUC EXTERN> 7.28740 6.88899 0.00000 1.81751 0.00000 FLUC PRESS> 0.00000 148.17864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -3.51915168E-03 -3.51915168E-03 E AT STEP 0 : -398.54950 -398.54950 CORR. COEFFICIENT : -0.67421906 -0.67421906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.25445 238.58588 -641.84033 288.95758 DYNA PROP> 21.02826 -401.16943 245.89451 2.08502 176.44018 DYNA INTERN> 85.48179 108.70574 0.00000 34.10127 26.16584 DYNA EXTERN> -150.62473 -484.82885 0.00000 -260.84139 0.00000 DYNA PRESS> 0.00000 -117.62678 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 -403.99548 239.79947 -643.79496 290.42740 DYNA PROP> 20.86152 -401.08792 246.43094 2.90757 80.18769 DYNA INTERN> 80.99998 100.90402 0.00000 43.89677 38.76768 DYNA EXTERN> -159.88485 -488.25433 0.00000 -260.22423 0.00000 DYNA PRESS> 0.00000 -53.45846 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 -403.86129 246.39014 -650.25144 298.40953 DYNA PROP> 21.22918 -401.34691 253.21369 2.51438 732.72529 DYNA INTERN> 86.49183 112.55957 0.00000 30.01830 39.59597 DYNA EXTERN> -169.55436 -480.52645 0.00000 -268.83629 0.00000 DYNA PRESS> 0.00000 -488.48353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.86129 246.39014 -650.25144 298.40953 DYNA PROP> 21.22918 -401.74975 253.21369 2.11155 732.72529 DYNA INTERN> 86.49183 112.55957 0.00000 30.01830 39.59597 DYNA EXTERN> -169.55436 -480.52645 0.00000 -268.83629 0.00000 DYNA PRESS> 0.00000 -488.48353 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 -404.61052 265.61296 -670.22348 321.69079 DYNA PROP> 19.25038 -401.35080 271.68592 3.25972 689.24811 DYNA INTERN> 67.71297 101.23606 0.00000 33.02788 38.01012 DYNA EXTERN> -158.70254 -481.81453 0.00000 -269.69344 0.00000 DYNA PRESS> 0.00000 -459.49874 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 -403.42308 238.82803 -642.25111 289.25086 DYNA PROP> 21.39561 -401.22788 246.02948 2.19520 435.86988 DYNA INTERN> 84.80740 112.29871 0.00000 37.18378 34.66585 DYNA EXTERN> -167.20005 -475.31296 0.00000 -268.69382 0.00000 DYNA PRESS> 0.00000 -290.57992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.42308 238.82803 -642.25111 289.25086 DYNA PROP> 21.39561 -401.16297 246.02948 2.26011 435.86988 DYNA INTERN> 84.80740 112.29871 0.00000 37.18378 34.66585 DYNA EXTERN> -167.20005 -475.31296 0.00000 -268.69382 0.00000 DYNA PRESS> 0.00000 -290.57992 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 -403.72443 258.66823 -662.39267 313.27985 DYNA PROP> 20.29880 -400.95428 265.22372 2.77015 -388.19267 DYNA INTERN> 73.45684 110.06901 0.00000 34.46852 30.31830 DYNA EXTERN> -166.09206 -476.57609 0.00000 -268.03720 0.00000 DYNA PRESS> 0.00000 258.79512 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 -403.67318 258.14197 -661.81515 312.64248 DYNA PROP> 21.07750 -400.99861 264.93481 2.67457 -84.69303 DYNA INTERN> 75.49216 104.19899 0.00000 35.91832 29.55976 DYNA EXTERN> -170.57345 -468.53234 0.00000 -267.87858 0.00000 DYNA PRESS> 0.00000 56.46202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.67318 258.14197 -661.81515 312.64248 DYNA PROP> 21.07750 -397.98446 264.93481 5.68872 -84.69303 DYNA INTERN> 75.49216 104.19899 0.00000 35.91832 29.55976 DYNA EXTERN> -170.57345 -468.53234 0.00000 -267.87858 0.00000 DYNA PRESS> 0.00000 56.46202 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 -403.86191 257.55530 -661.41721 311.93194 DYNA PROP> 21.27979 -401.17683 264.36913 2.68508 374.89347 DYNA INTERN> 85.66684 99.07824 0.00000 37.29820 30.38819 DYNA EXTERN> -170.98275 -472.57976 0.00000 -270.28615 0.00000 DYNA PRESS> 0.00000 -249.92898 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 -403.56425 239.92634 -643.49059 290.58105 DYNA PROP> 21.43914 -401.17669 247.09132 2.38756 742.77470 DYNA INTERN> 97.74754 100.73297 0.00000 33.50439 31.36786 DYNA EXTERN> -172.79519 -463.04400 0.00000 -271.00416 0.00000 DYNA PRESS> 0.00000 -495.18314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56425 239.92634 -643.49059 290.58105 DYNA PROP> 21.43914 -402.62902 247.09132 0.93523 742.77470 DYNA INTERN> 97.74754 100.73297 0.00000 33.50439 31.36786 DYNA EXTERN> -172.79519 -463.04400 0.00000 -271.00416 0.00000 DYNA PRESS> 0.00000 -495.18314 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 -403.46144 232.60444 -636.06588 281.71331 DYNA PROP> 21.52109 -401.33833 239.87005 2.12312 586.79267 DYNA INTERN> 84.39925 119.96274 0.00000 39.05253 34.52580 DYNA EXTERN> -177.88925 -465.62044 0.00000 -270.49651 0.00000 DYNA PRESS> 0.00000 -391.19511 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 -403.12909 228.04835 -631.17744 276.19530 DYNA PROP> 21.72951 -401.38525 235.54482 1.74385 588.84717 DYNA INTERN> 88.30371 109.32654 0.00000 41.37246 38.88263 DYNA EXTERN> -153.25173 -486.90529 0.00000 -268.90577 0.00000 DYNA PRESS> 0.00000 -392.56478 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.56216 245.10465 -648.66681 296.85264 AVER PROP> 21.22932 -401.21843 252.13558 2.34373 255.49590 AVER INTERN> 81.95410 110.62282 0.00000 35.92415 34.16951 AVER EXTERN> -165.84921 -477.64652 0.00000 -267.84165 0.00000 AVER PRESS> 0.00000 -170.33060 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2376.00000 0.37234 7.95594 8.17029 9.63564 FLUC PROP> 0.60885 0.14147 7.72751 0.38249 272.02975 FLUC INTERN> 6.57040 6.89721 0.00000 4.04551 4.31491 FLUC EXTERN> 6.32094 6.63877 0.00000 3.18424 0.00000 FLUC PRESS> 0.00000 181.35317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.95772886E-05 -1.95772886E-05 E AT STEP 0 : -401.20863 -401.20863 CORR. COEFFICIENT : -3.99490104E-02 -3.99490104E-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> 1188000 2376.00000 -403.12909 228.04835 -631.17744 276.19530 DYNA PROP> 21.72951 -400.41307 235.54482 2.71603 588.84717 DYNA INTERN> 88.30371 109.32654 0.00000 41.37246 38.88263 DYNA EXTERN> -153.25173 -486.90529 0.00000 -268.90577 0.00000 DYNA PRESS> 0.00000 -392.56478 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 -403.71559 247.66124 -651.37683 299.94898 DYNA PROP> 20.42001 -400.98445 254.21243 2.73114 231.84252 DYNA INTERN> 75.56956 107.54739 0.00000 41.17566 32.84833 DYNA EXTERN> -171.91396 -470.26302 0.00000 -266.34078 0.00000 DYNA PRESS> 0.00000 -154.56168 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 -403.56780 242.45860 -646.02640 293.64793 DYNA PROP> 20.89871 -401.11494 249.20310 2.45286 118.53081 DYNA INTERN> 82.77768 106.25977 0.00000 35.84240 34.47620 DYNA EXTERN> -162.48093 -474.79143 0.00000 -268.11008 0.00000 DYNA PRESS> 0.00000 -79.02054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56780 242.45860 -646.02640 293.64793 DYNA PROP> 20.89871 -399.87546 249.20310 3.69234 118.53081 DYNA INTERN> 82.77768 106.25977 0.00000 35.84240 34.47620 DYNA EXTERN> -162.48093 -474.79143 0.00000 -268.11008 0.00000 DYNA PRESS> 0.00000 -79.02054 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 -402.87196 235.16261 -638.03457 284.81157 DYNA PROP> 21.91308 -401.00226 242.50821 1.86970 189.55236 DYNA INTERN> 83.54898 108.20217 0.00000 42.26271 37.71996 DYNA EXTERN> -168.14920 -473.08637 0.00000 -268.53283 0.00000 DYNA PRESS> 0.00000 -126.36824 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 -403.19865 244.63580 -647.83446 296.28480 DYNA PROP> 21.19456 -401.03782 251.69899 2.16084 258.96424 DYNA INTERN> 83.71595 111.99680 0.00000 41.47354 33.12037 DYNA EXTERN> -169.19209 -481.26518 0.00000 -267.68385 0.00000 DYNA PRESS> 0.00000 -172.64282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.19865 244.63580 -647.83446 296.28480 DYNA PROP> 21.19456 -402.98501 251.69899 0.21364 258.96424 DYNA INTERN> 83.71595 111.99680 0.00000 41.47354 33.12037 DYNA EXTERN> -169.19209 -481.26518 0.00000 -267.68385 0.00000 DYNA PRESS> 0.00000 -172.64282 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 -403.54370 248.15153 -651.69524 300.54280 DYNA PROP> 21.37732 -401.11920 255.22865 2.42450 276.87437 DYNA INTERN> 88.75836 100.88294 0.00000 40.86391 32.07857 DYNA EXTERN> -163.23097 -483.28195 0.00000 -267.76611 0.00000 DYNA PRESS> 0.00000 -184.58291 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 -403.90018 246.48127 -650.38145 298.51990 DYNA PROP> 20.19882 -400.97893 253.04330 2.92125 493.35357 DYNA INTERN> 85.23342 113.18298 0.00000 28.68617 28.87348 DYNA EXTERN> -168.82752 -472.45951 0.00000 -265.07048 0.00000 DYNA PRESS> 0.00000 -328.90238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.90018 246.48127 -650.38145 298.51990 DYNA PROP> 20.19882 -399.44099 253.04330 4.45919 493.35357 DYNA INTERN> 85.23342 113.18298 0.00000 28.68617 28.87348 DYNA EXTERN> -168.82752 -472.45951 0.00000 -265.07048 0.00000 DYNA PRESS> 0.00000 -328.90238 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 -403.56099 249.93218 -653.49316 302.69938 DYNA PROP> 21.28028 -400.89086 256.84867 2.67013 538.63165 DYNA INTERN> 79.08733 110.74299 0.00000 36.21327 37.41808 DYNA EXTERN> -180.68760 -471.08947 0.00000 -265.17777 0.00000 DYNA PRESS> 0.00000 -359.08776 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 -403.74000 240.54987 -644.28987 291.33622 DYNA PROP> 20.64945 -401.01601 247.14207 2.72400 516.27916 DYNA INTERN> 79.61201 114.49614 0.00000 37.46972 33.40456 DYNA EXTERN> -176.25181 -466.63828 0.00000 -266.38222 0.00000 DYNA PRESS> 0.00000 -344.18611 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.74000 240.54987 -644.28987 291.33622 DYNA PROP> 20.64945 -405.07890 247.14207 -1.33890 516.27916 DYNA INTERN> 79.61201 114.49614 0.00000 37.46972 33.40456 DYNA EXTERN> -176.25181 -466.63828 0.00000 -266.38222 0.00000 DYNA PRESS> 0.00000 -344.18611 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 -403.44271 247.93639 -651.37910 300.28223 DYNA PROP> 21.12603 -400.84162 254.77805 2.60109 257.83212 DYNA INTERN> 84.88405 100.51374 0.00000 44.93802 29.34437 DYNA EXTERN> -164.70945 -483.88858 0.00000 -262.46124 0.00000 DYNA PRESS> 0.00000 -171.88808 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 -403.56877 245.39191 -648.96067 297.20054 DYNA PROP> 21.53081 -400.93980 252.20650 2.62897 -231.26841 DYNA INTERN> 83.82166 106.45956 0.00000 29.56747 31.01578 DYNA EXTERN> -165.82294 -470.07469 0.00000 -263.92750 0.00000 DYNA PRESS> 0.00000 154.17894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.36604 243.93612 -647.30216 295.43740 AVER PROP> 21.29849 -401.03951 250.91579 2.32653 249.76666 AVER INTERN> 82.69686 108.77878 0.00000 38.04105 33.96711 AVER EXTERN> -167.57499 -477.23690 0.00000 -265.97406 0.00000 AVER PRESS> 0.00000 -166.51111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2378.00000 0.38900 8.60330 8.85046 10.41968 FLUC PROP> 0.65696 0.11284 8.38447 0.40825 246.93709 FLUC INTERN> 6.31844 7.20282 0.00000 4.73302 3.88009 FLUC EXTERN> 7.59755 6.11069 0.00000 2.53309 0.00000 FLUC PRESS> 0.00000 164.62472 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.41239555E-04 2.41239555E-04 E AT STEP 0 : -401.16026 -401.16026 CORR. COEFFICIENT : 0.61718088 0.61718088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.56877 245.39191 -648.96067 297.20054 DYNA PROP> 21.53081 -402.28721 252.20650 1.28156 -231.26841 DYNA INTERN> 83.82166 106.45956 0.00000 29.56747 31.01578 DYNA EXTERN> -165.82294 -470.07469 0.00000 -263.92750 0.00000 DYNA PRESS> 0.00000 154.17894 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 -404.04481 250.67084 -654.71565 303.59400 DYNA PROP> 20.29771 -400.88999 256.77585 3.15482 -50.20253 DYNA INTERN> 79.78738 111.82009 0.00000 31.22631 30.35097 DYNA EXTERN> -171.35062 -473.25872 0.00000 -263.29104 0.00000 DYNA PRESS> 0.00000 33.46835 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 -402.63844 236.12653 -638.76497 285.97901 DYNA PROP> 22.66003 -401.09602 243.77843 1.54241 73.22215 DYNA INTERN> 90.78016 104.53918 0.00000 40.25795 34.15594 DYNA EXTERN> -153.44011 -493.47022 0.00000 -261.58787 0.00000 DYNA PRESS> 0.00000 -48.81476 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.63844 236.12653 -638.76497 285.97901 DYNA PROP> 22.66003 -402.20954 243.77843 0.42889 73.22215 DYNA INTERN> 90.78016 104.53918 0.00000 40.25795 34.15594 DYNA EXTERN> -153.44011 -493.47022 0.00000 -261.58787 0.00000 DYNA PRESS> 0.00000 -48.81476 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 -403.71206 243.05813 -646.77019 294.37404 DYNA PROP> 20.54622 -401.06931 249.71983 2.64275 -3.11302 DYNA INTERN> 76.99726 108.92885 0.00000 40.94223 26.82784 DYNA EXTERN> -150.00541 -485.63849 0.00000 -264.82247 0.00000 DYNA PRESS> 0.00000 2.07535 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 -403.14739 242.86860 -646.01599 294.14450 DYNA PROP> 21.22207 -400.94004 249.79975 2.20735 59.30070 DYNA INTERN> 70.76343 117.82084 0.00000 34.18968 35.09615 DYNA EXTERN> -157.45319 -482.90304 0.00000 -263.52986 0.00000 DYNA PRESS> 0.00000 -39.53380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.14739 242.86860 -646.01599 294.14450 DYNA PROP> 21.22207 -397.76930 249.79975 5.37809 59.30070 DYNA INTERN> 70.76343 117.82084 0.00000 34.18968 35.09615 DYNA EXTERN> -157.45319 -482.90304 0.00000 -263.52986 0.00000 DYNA PRESS> 0.00000 -39.53380 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 -402.74704 237.72034 -640.46737 287.90930 DYNA PROP> 22.11625 -401.04280 245.29311 1.70423 596.53129 DYNA INTERN> 85.67964 116.40281 0.00000 29.67457 42.45487 DYNA EXTERN> -166.90915 -483.61649 0.00000 -264.15363 0.00000 DYNA PRESS> 0.00000 -397.68752 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 -403.44257 245.07867 -648.52124 296.82117 DYNA PROP> 20.80879 -401.12918 251.89484 2.31339 111.09422 DYNA INTERN> 76.83914 110.06944 0.00000 36.05000 39.55400 DYNA EXTERN> -162.28276 -483.57564 0.00000 -265.17541 0.00000 DYNA PRESS> 0.00000 -74.06282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.44257 245.07867 -648.52124 296.82117 DYNA PROP> 20.80879 -401.69713 251.89484 1.74544 111.09422 DYNA INTERN> 76.83914 110.06944 0.00000 36.05000 39.55400 DYNA EXTERN> -162.28276 -483.57564 0.00000 -265.17541 0.00000 DYNA PRESS> 0.00000 -74.06282 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 -403.21787 222.23409 -625.45195 269.15350 DYNA PROP> 20.80944 -401.03813 229.13561 2.17973 233.16325 DYNA INTERN> 85.58434 112.01247 0.00000 46.00014 41.50942 DYNA EXTERN> -172.67513 -477.69454 0.00000 -260.18865 0.00000 DYNA PRESS> 0.00000 -155.44217 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 -403.62890 243.82055 -647.44945 295.29743 DYNA PROP> 20.78655 -400.99829 250.44475 2.63061 -231.37129 DYNA INTERN> 71.18572 115.36440 0.00000 34.82263 39.96829 DYNA EXTERN> -166.06606 -478.04179 0.00000 -264.68264 0.00000 DYNA PRESS> 0.00000 154.24752 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.62890 243.82055 -647.44945 295.29743 DYNA PROP> 20.78655 -400.07868 250.44475 3.55022 -231.37129 DYNA INTERN> 71.18572 115.36440 0.00000 34.82263 39.96829 DYNA EXTERN> -166.06606 -478.04179 0.00000 -264.68264 0.00000 DYNA PRESS> 0.00000 154.24752 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 -402.86159 244.04800 -646.90959 295.57290 DYNA PROP> 21.75185 -400.98252 251.09481 1.87907 325.41383 DYNA INTERN> 86.27991 108.03303 0.00000 33.78158 37.81177 DYNA EXTERN> -173.08015 -475.87863 0.00000 -263.85710 0.00000 DYNA PRESS> 0.00000 -216.94255 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 -403.80769 256.18402 -659.99171 310.27115 DYNA PROP> 20.80025 -401.07477 262.60037 2.73291 487.26213 DYNA INTERN> 75.28694 120.04325 0.00000 24.14199 34.10833 DYNA EXTERN> -163.09157 -488.85354 0.00000 -261.62711 0.00000 DYNA PRESS> 0.00000 -324.84142 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.31445 244.88086 -648.19532 296.58160 AVER PROP> 21.26580 -401.01298 251.78329 2.30148 251.44979 AVER INTERN> 81.51478 108.85679 0.00000 35.74618 36.05676 AVER EXTERN> -165.00978 -481.83947 0.00000 -263.52058 0.00000 AVER PRESS> 0.00000 -167.63320 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2380.00000 0.35334 8.78452 8.99811 10.63916 FLUC PROP> 0.61549 0.06336 8.56779 0.38001 267.07550 FLUC INTERN> 6.41744 6.79180 0.00000 4.60713 3.95219 FLUC EXTERN> 6.09262 5.88023 0.00000 1.93890 0.00000 FLUC PRESS> 0.00000 178.05033 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.60165663E-06 -9.60165663E-06 E AT STEP 0 : -401.00817 -401.00817 CORR. COEFFICIENT : -4.37456561E-02 -4.37456561E-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> 1190000 2380.00000 -403.80769 256.18402 -659.99171 310.27115 DYNA PROP> 20.80025 -401.29619 262.60037 2.51150 487.26213 DYNA INTERN> 75.28694 120.04325 0.00000 24.14199 34.10833 DYNA EXTERN> -163.09157 -488.85354 0.00000 -261.62711 0.00000 DYNA PRESS> 0.00000 -324.84142 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 -403.18494 239.35474 -642.53969 289.88877 DYNA PROP> 21.02409 -401.05874 246.16460 2.12620 66.64523 DYNA INTERN> 86.34824 107.67784 0.00000 32.87034 34.45169 DYNA EXTERN> -159.22560 -481.80402 0.00000 -262.85817 0.00000 DYNA PRESS> 0.00000 -44.43016 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 -403.26249 247.25709 -650.51958 299.45951 DYNA PROP> 21.19331 -400.97357 254.01810 2.28892 536.56843 DYNA INTERN> 80.39214 117.02471 0.00000 36.14766 35.40869 DYNA EXTERN> -168.82781 -486.89457 0.00000 -263.77039 0.00000 DYNA PRESS> 0.00000 -357.71229 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.26249 247.25709 -650.51958 299.45951 DYNA PROP> 21.19331 -401.57055 254.01810 1.69194 536.56843 DYNA INTERN> 80.39214 117.02471 0.00000 36.14766 35.40869 DYNA EXTERN> -168.82781 -486.89457 0.00000 -263.77039 0.00000 DYNA PRESS> 0.00000 -357.71229 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 -402.39710 243.20017 -645.59727 294.54607 DYNA PROP> 22.04669 -400.90584 250.45367 1.49126 0.76907 DYNA INTERN> 84.50982 107.47322 0.00000 40.96566 31.78394 DYNA EXTERN> -165.46398 -481.90811 0.00000 -262.95783 0.00000 DYNA PRESS> 0.00000 -0.51271 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 -403.21095 252.50201 -655.71296 305.81177 DYNA PROP> 20.93613 -400.96456 259.21441 2.24639 125.18201 DYNA INTERN> 73.35384 108.90493 0.00000 36.27493 39.15316 DYNA EXTERN> -178.87351 -470.00219 0.00000 -264.52412 0.00000 DYNA PRESS> 0.00000 -83.45468 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.21095 252.50201 -655.71296 305.81177 DYNA PROP> 20.93613 -401.40723 259.21441 1.80372 125.18201 DYNA INTERN> 73.35384 108.90493 0.00000 36.27493 39.15316 DYNA EXTERN> -178.87351 -470.00219 0.00000 -264.52412 0.00000 DYNA PRESS> 0.00000 -83.45468 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 -403.58009 249.70448 -653.28457 302.42361 DYNA PROP> 20.46798 -400.93163 256.12641 2.64846 551.82916 DYNA INTERN> 78.84188 107.23797 0.00000 34.67479 36.05280 DYNA EXTERN> -171.27476 -475.73616 0.00000 -263.08108 0.00000 DYNA PRESS> 0.00000 -367.88610 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 -402.96760 235.18457 -638.15217 284.83817 DYNA PROP> 21.48659 -400.98496 242.29991 1.98264 393.71358 DYNA INTERN> 83.50653 108.26904 0.00000 41.96099 34.26517 DYNA EXTERN> -164.07552 -478.90420 0.00000 -263.17419 0.00000 DYNA PRESS> 0.00000 -262.47572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.96760 235.18457 -638.15217 284.83817 DYNA PROP> 21.48659 -401.70138 242.29991 1.26622 393.71358 DYNA INTERN> 83.50653 108.26904 0.00000 41.96099 34.26517 DYNA EXTERN> -164.07552 -478.90420 0.00000 -263.17419 0.00000 DYNA PRESS> 0.00000 -262.47572 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 -402.13891 227.00161 -629.14051 274.92757 DYNA PROP> 22.61669 -401.00774 234.92461 1.13116 254.08539 DYNA INTERN> 82.53326 111.84031 0.00000 41.45242 38.69741 DYNA EXTERN> -159.44824 -480.25445 0.00000 -263.96123 0.00000 DYNA PRESS> 0.00000 -169.39026 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 -402.85097 225.73958 -628.59055 273.39910 DYNA PROP> 21.40238 -401.04009 232.82658 1.81088 253.30362 DYNA INTERN> 84.63365 107.27048 0.00000 32.16883 47.17289 DYNA EXTERN> -155.41538 -479.15027 0.00000 -265.27075 0.00000 DYNA PRESS> 0.00000 -168.86908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.85097 225.73958 -628.59055 273.39910 DYNA PROP> 21.40238 -400.64899 232.82658 2.20198 253.30362 DYNA INTERN> 84.63365 107.27048 0.00000 32.16883 47.17289 DYNA EXTERN> -155.41538 -479.15027 0.00000 -265.27075 0.00000 DYNA PRESS> 0.00000 -168.86908 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 -403.05696 245.00481 -648.06177 296.73172 DYNA PROP> 21.04089 -400.95608 251.78088 2.10088 359.49267 DYNA INTERN> 75.95525 95.82402 0.00000 30.59522 39.90728 DYNA EXTERN> -151.21454 -473.11260 0.00000 -266.01639 0.00000 DYNA PRESS> 0.00000 -239.66178 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 -402.53561 240.22056 -642.75617 290.93739 DYNA PROP> 21.41214 -400.97058 247.27905 1.56504 -106.15656 DYNA INTERN> 76.16635 112.67750 0.00000 33.39378 34.56338 DYNA EXTERN> -151.90169 -483.56572 0.00000 -264.08977 0.00000 DYNA PRESS> 0.00000 70.77104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -403.17751 243.11599 -646.29350 294.44412 AVER PROP> 21.07859 -400.93135 249.85684 2.24616 232.20598 AVER INTERN> 80.86710 107.75207 0.00000 35.45505 36.71271 AVER EXTERN> -164.27398 -478.98934 0.00000 -263.81711 0.00000 AVER PRESS> 0.00000 -154.80398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2382.00000 0.39743 9.17983 9.43610 11.11793 FLUC PROP> 0.69278 0.07806 8.93705 0.42521 255.39419 FLUC INTERN> 6.72126 6.54410 0.00000 4.25040 4.31126 FLUC EXTERN> 7.47958 6.44908 0.00000 1.54695 0.00000 FLUC PRESS> 0.00000 170.26280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.70622034E-05 3.70622034E-05 E AT STEP 0 : -400.94990 -400.94990 CORR. COEFFICIENT : 0.13706225 0.13706225 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.53561 240.22056 -642.75617 290.93739 DYNA PROP> 21.41214 -400.27281 247.27905 2.26281 -106.15656 DYNA INTERN> 76.16635 112.67750 0.00000 33.39378 34.56338 DYNA EXTERN> -151.90169 -483.56572 0.00000 -264.08977 0.00000 DYNA PRESS> 0.00000 70.77104 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 -403.72551 235.30677 -639.03228 284.98617 DYNA PROP> 20.39939 -400.97730 241.73815 2.74821 272.89391 DYNA INTERN> 78.40431 106.75902 0.00000 34.95432 39.64878 DYNA EXTERN> -155.67082 -473.85952 0.00000 -269.26836 0.00000 DYNA PRESS> 0.00000 -181.92928 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 -403.41000 238.33790 -641.74791 288.65725 DYNA PROP> 21.05196 -401.06888 245.10193 2.34113 829.25659 DYNA INTERN> 72.62133 113.38317 0.00000 30.84438 41.74324 DYNA EXTERN> -161.95057 -469.66570 0.00000 -268.72376 0.00000 DYNA PRESS> 0.00000 -552.83773 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04053 OLD TEMPERATURE - 288.6573 NEW TEMPERATURE - 312.5328 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.4878356 VELOCITY : -5.54762157E-14 3.38214145E-14 -1.06873624E-02 ANGULAR MOMENTUM : -244.41124 -10.384488 -4.99022289E-10 KINETIC ENERGY : 0.20086482 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -383.97028 257.77762 -641.74791 312.20120 DYNA PROP> 21.05196 -381.71191 264.54845 2.25837 831.93536 DYNA INTERN> 72.62133 113.38317 0.00000 30.84438 41.74324 DYNA EXTERN> -161.95057 -469.66570 0.00000 -268.72376 0.00000 DYNA PRESS> 0.00000 -554.62358 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 -384.09223 279.61837 -663.71060 338.65310 DYNA PROP> 20.47493 -381.21503 286.42088 2.87721 551.64454 DYNA INTERN> 72.18895 116.80263 0.00000 28.80815 31.37594 DYNA EXTERN> -178.05298 -466.05210 0.00000 -268.78119 0.00000 DYNA PRESS> 0.00000 -367.76303 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 -383.82396 246.91737 -630.74133 299.04807 DYNA PROP> 21.29307 -381.12074 253.83826 2.70322 504.75385 DYNA INTERN> 79.51592 127.18749 0.00000 37.39919 37.49669 DYNA EXTERN> -175.26149 -470.07314 0.00000 -267.00600 0.00000 DYNA PRESS> 0.00000 -336.50257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98483 OLD TEMPERATURE - 299.0481 NEW TEMPERATURE - 290.0442 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5023957 VELOCITY : -5.51341682E-15 -2.94881815E-15 -3.65929457E-03 ANGULAR MOMENTUM : -50.481235 -28.214720 -7.24733833E-11 KINETIC ENERGY : 2.35481910E-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> 1191400 2382.80000 -391.28544 239.45589 -630.74133 290.01128 DYNA PROP> 21.29307 -388.97928 246.37526 2.30616 503.93125 DYNA INTERN> 79.51592 127.18749 0.00000 37.39919 37.49669 DYNA EXTERN> -175.26149 -470.07314 0.00000 -267.00600 0.00000 DYNA PRESS> 0.00000 -335.95417 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 -391.95990 258.22063 -650.18053 312.73774 DYNA PROP> 20.75863 -388.76958 264.60517 3.19032 -304.53975 DYNA INTERN> 72.08749 99.25592 0.00000 41.14847 28.53192 DYNA EXTERN> -157.34168 -464.56655 0.00000 -269.29610 0.00000 DYNA PRESS> 0.00000 203.02650 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 -391.12485 247.61366 -638.73851 299.89137 DYNA PROP> 21.79867 -388.87244 255.05608 2.25241 733.27641 DYNA INTERN> 83.38654 110.47937 0.00000 39.62033 31.48484 DYNA EXTERN> -165.47692 -466.63264 0.00000 -271.60002 0.00000 DYNA PRESS> 0.00000 -488.85094 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -391.12485 247.61366 -638.73851 299.89137 DYNA PROP> 21.79867 -390.03091 255.05608 1.09393 733.27641 DYNA INTERN> 83.38654 110.47937 0.00000 39.62033 31.48484 DYNA EXTERN> -165.47692 -466.63264 0.00000 -271.60002 0.00000 DYNA PRESS> 0.00000 -488.85094 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 -391.21004 250.10687 -641.31691 302.91096 DYNA PROP> 20.79809 -388.78056 257.27990 2.42948 154.26844 DYNA INTERN> 76.52395 115.19918 0.00000 36.23061 32.38746 DYNA EXTERN> -160.54539 -471.70481 0.00000 -269.40792 0.00000 DYNA PRESS> 0.00000 -102.84562 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 -390.74138 252.70175 -643.44313 306.05368 DYNA PROP> 22.40243 -388.82774 260.19606 1.91365 281.52125 DYNA INTERN> 86.23402 103.85210 0.00000 37.18097 39.69278 DYNA EXTERN> -164.42431 -478.45845 0.00000 -267.52025 0.00000 DYNA PRESS> 0.00000 -187.68083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.74138 252.70175 -643.44313 306.05368 DYNA PROP> 22.40243 -386.25189 260.19606 4.48949 281.52125 DYNA INTERN> 86.23402 103.85210 0.00000 37.18097 39.69278 DYNA EXTERN> -164.42431 -478.45845 0.00000 -267.52025 0.00000 DYNA PRESS> 0.00000 -187.68083 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 -391.47155 250.96932 -642.44087 303.95549 DYNA PROP> 21.15388 -388.70836 257.72278 2.76319 445.91023 DYNA INTERN> 84.87127 100.51293 0.00000 40.38584 45.25365 DYNA EXTERN> -159.59189 -489.35354 0.00000 -264.51915 0.00000 DYNA PRESS> 0.00000 -297.27349 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 -390.85681 243.36523 -634.22204 294.74598 DYNA PROP> 21.60818 -388.93166 250.85341 1.92515 445.29956 DYNA INTERN> 80.15219 110.55105 0.00000 45.76862 48.08980 DYNA EXTERN> -166.65540 -481.62283 0.00000 -270.50547 0.00000 DYNA PRESS> 0.00000 -296.86637 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -392.08457 246.30106 -638.38563 298.30164 AVER PROP> 21.48489 -389.72974 253.36745 2.35484 257.86343 AVER INTERN> 81.77598 107.71648 0.00000 35.60815 38.52100 AVER EXTERN> -162.40295 -471.56755 0.00000 -268.03675 0.00000 AVER PRESS> 0.00000 -171.90895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2384.00000 6.32989 9.89488 9.25508 11.98395 FLUC PROP> 0.66966 6.36554 9.74814 0.40756 238.82027 FLUC INTERN> 6.06142 7.18685 0.00000 4.09794 4.46808 FLUC EXTERN> 6.61473 7.18289 0.00000 2.17463 0.00000 FLUC PRESS> 0.00000 159.21351 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.10330430E-03 8.10330430E-03 E AT STEP 0 : -393.78544 -393.78544 CORR. COEFFICIENT : 0.36748172 0.36748172 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.85681 243.36523 -634.22204 294.74598 DYNA PROP> 21.60818 -390.26398 250.85341 0.59283 445.29956 DYNA INTERN> 80.15219 110.55105 0.00000 45.76862 48.08980 DYNA EXTERN> -166.65540 -481.62283 0.00000 -270.50547 0.00000 DYNA PRESS> 0.00000 -296.86637 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 -391.50884 249.09044 -640.59929 301.67994 DYNA PROP> 21.21936 -388.94088 256.10709 2.56797 -285.70854 DYNA INTERN> 76.06038 115.85442 0.00000 42.03649 38.73033 DYNA EXTERN> -166.39073 -476.45649 0.00000 -270.43368 0.00000 DYNA PRESS> 0.00000 190.47236 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 -391.68271 263.87124 -655.55395 319.58134 DYNA PROP> 21.43905 -388.71732 270.70032 2.96539 464.30982 DYNA INTERN> 89.22395 100.52142 0.00000 32.08589 38.04243 DYNA EXTERN> -169.04404 -477.07263 0.00000 -269.31098 0.00000 DYNA PRESS> 0.00000 -309.53988 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99013 OLD TEMPERATURE - 319.5813 NEW TEMPERATURE - 313.3025 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7108200 VELOCITY : 4.55381512E-15 -1.26313887E-15 -1.06417320E-02 ANGULAR MOMENTUM : -150.18096 -251.52323 1.22347022E-10 KINETIC ENERGY : 0.19915327 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.14973 258.40422 -655.55395 312.96009 DYNA PROP> 21.43905 -394.87342 265.23185 2.27631 463.65853 DYNA INTERN> 89.22395 100.52142 0.00000 32.08589 38.04243 DYNA EXTERN> -169.04404 -477.07263 0.00000 -269.31098 0.00000 DYNA PRESS> 0.00000 -309.10568 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 -397.05649 249.36002 -646.41651 302.00643 DYNA PROP> 21.40069 -394.31087 256.33056 2.74562 299.36734 DYNA INTERN> 84.81753 95.58547 0.00000 40.55098 41.58622 DYNA EXTERN> -155.88666 -487.15523 0.00000 -265.91483 0.00000 DYNA PRESS> 0.00000 -199.57823 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 -397.11609 244.37986 -641.49595 295.97482 DYNA PROP> 21.52831 -394.45780 251.46640 2.65829 214.84823 DYNA INTERN> 85.28265 105.65679 0.00000 34.54232 47.43681 DYNA EXTERN> -170.38844 -472.68311 0.00000 -271.34297 0.00000 DYNA PRESS> 0.00000 -143.23215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.11609 244.37986 -641.49595 295.97482 DYNA PROP> 21.52831 -393.16769 251.46640 3.94840 214.84823 DYNA INTERN> 85.28265 105.65679 0.00000 34.54232 47.43681 DYNA EXTERN> -170.38844 -472.68311 0.00000 -271.34297 0.00000 DYNA PRESS> 0.00000 -143.23215 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 -397.15208 247.05839 -644.21047 299.21886 DYNA PROP> 21.95517 -394.56425 254.38202 2.58783 -60.23014 DYNA INTERN> 80.45584 98.19192 0.00000 33.19073 34.09353 DYNA EXTERN> -141.43090 -477.61074 0.00000 -271.10086 0.00000 DYNA PRESS> 0.00000 40.15343 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 -396.49921 234.31667 -630.81588 283.78704 DYNA PROP> 22.79146 -394.59827 242.18280 1.90094 784.87923 DYNA INTERN> 95.08196 104.12436 0.00000 38.03915 42.77363 DYNA EXTERN> -172.36142 -465.92616 0.00000 -272.54740 0.00000 DYNA PRESS> 0.00000 -523.25282 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.49921 234.31667 -630.81588 283.78704 DYNA PROP> 22.79146 -394.20074 242.18280 2.29847 784.87923 DYNA INTERN> 95.08196 104.12436 0.00000 38.03915 42.77363 DYNA EXTERN> -172.36142 -465.92616 0.00000 -272.54740 0.00000 DYNA PRESS> 0.00000 -523.25282 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 -396.88213 248.82498 -645.70711 301.35843 DYNA PROP> 21.50278 -394.39124 256.18719 2.49088 -406.14420 DYNA INTERN> 86.83034 110.33652 0.00000 31.75656 29.48630 DYNA EXTERN> -151.02588 -487.77125 0.00000 -265.31970 0.00000 DYNA PRESS> 0.00000 270.76280 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 -396.99164 256.08581 -653.07746 310.15221 DYNA PROP> 21.25010 -394.44424 263.31592 2.54741 301.28180 DYNA INTERN> 78.89935 104.40846 0.00000 37.13318 38.18306 DYNA EXTERN> -169.63854 -469.90424 0.00000 -272.15872 0.00000 DYNA PRESS> 0.00000 -200.85453 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.99164 256.08581 -653.07746 310.15221 DYNA PROP> 21.25010 -394.62041 263.31592 2.37124 301.28180 DYNA INTERN> 78.89935 104.40846 0.00000 37.13318 38.18306 DYNA EXTERN> -169.63854 -469.90424 0.00000 -272.15872 0.00000 DYNA PRESS> 0.00000 -200.85453 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 -396.32942 243.26061 -639.59003 294.61927 DYNA PROP> 22.70623 -394.34974 251.12514 1.97968 220.29571 DYNA INTERN> 94.75049 107.60415 0.00000 34.04836 30.59814 DYNA EXTERN> -163.87356 -476.10763 0.00000 -266.60998 0.00000 DYNA PRESS> 0.00000 -146.86381 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 -396.67856 243.54118 -640.21974 294.95908 DYNA PROP> 21.75050 -394.25490 251.06745 2.42366 -326.36114 DYNA INTERN> 76.80759 121.12159 0.00000 32.19735 38.01519 DYNA EXTERN> -153.05181 -490.56383 0.00000 -264.74582 0.00000 DYNA PRESS> 0.00000 217.57409 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.75940 248.69415 -644.45355 301.19997 AVER PROP> 21.84810 -393.32214 256.00407 2.43726 253.26982 AVER INTERN> 85.34859 107.13498 0.00000 36.60740 37.26555 AVER EXTERN> -165.91961 -475.39462 0.00000 -269.49584 0.00000 AVER PRESS> 0.00000 -168.84655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2386.00000 2.26154 8.64567 8.96605 10.47100 FLUC PROP> 0.62636 2.22645 8.41142 0.38487 282.51957 FLUC INTERN> 6.57131 6.42216 0.00000 4.53105 4.28193 FLUC EXTERN> 6.99929 6.90390 0.00000 2.98779 0.00000 FLUC PRESS> 0.00000 188.34638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.27898427E-03 -5.27898427E-03 E AT STEP 0 : -390.68001 -390.68001 CORR. COEFFICIENT : -0.68445815 -0.68445815 VELOCITIES HAVE BEEN SCALED - 0.98970 OLD TEMPERATURE - 294.9591 NEW TEMPERATURE - 288.9171 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7397119 VELOCITY : 1.17385939E-14 5.61594269E-15 3.91579494E-04 ANGULAR MOMENTUM : 61.449125 -96.508474 -1.87031582E-10 KINETIC ENERGY : 2.69651407E-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> 1193000 2386.00000 -401.68154 238.53820 -640.21974 288.89984 DYNA PROP> 21.75050 -399.17205 246.06310 2.50948 -327.00621 DYNA INTERN> 76.80759 121.12159 0.00000 32.19735 38.01519 DYNA EXTERN> -153.05181 -490.56383 0.00000 -264.74582 0.00000 DYNA PRESS> 0.00000 218.00414 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 -401.56380 242.40574 -643.96955 293.58392 DYNA PROP> 22.28246 -399.43139 250.08587 2.13241 316.17495 DYNA INTERN> 86.08011 110.10110 0.00000 33.82109 33.26270 DYNA EXTERN> -173.21544 -463.57572 0.00000 -270.44338 0.00000 DYNA PRESS> 0.00000 -210.78330 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 -401.79914 255.03530 -656.83444 308.87991 DYNA PROP> 21.72623 -399.54557 262.64547 2.25357 304.32143 DYNA INTERN> 79.62332 104.57105 0.00000 32.86160 41.36646 DYNA EXTERN> -170.17170 -478.20306 0.00000 -266.88211 0.00000 DYNA PRESS> 0.00000 -202.88095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.79914 255.03530 -656.83444 308.87991 DYNA PROP> 21.72623 -397.70972 262.64547 4.08942 304.32143 DYNA INTERN> 79.62332 104.57105 0.00000 32.86160 41.36646 DYNA EXTERN> -170.17170 -478.20306 0.00000 -266.88211 0.00000 DYNA PRESS> 0.00000 -202.88095 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 -401.04462 233.55042 -634.59505 282.85901 DYNA PROP> 23.72585 -399.64227 242.01655 1.40235 32.98575 DYNA INTERN> 92.16654 111.37750 0.00000 39.95520 29.19358 DYNA EXTERN> -169.17374 -472.41446 0.00000 -265.69966 0.00000 DYNA PRESS> 0.00000 -21.99050 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 -402.23168 255.49948 -657.73117 309.44209 DYNA PROP> 21.97565 -399.56146 262.72338 2.67023 94.72079 DYNA INTERN> 88.68181 97.92221 0.00000 32.99366 34.29548 DYNA EXTERN> -165.02573 -479.26618 0.00000 -267.33242 0.00000 DYNA PRESS> 0.00000 -63.14720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.23168 255.49948 -657.73117 309.44209 DYNA PROP> 21.97565 -397.14219 262.72338 5.08950 94.72079 DYNA INTERN> 88.68181 97.92221 0.00000 32.99366 34.29548 DYNA EXTERN> -165.02573 -479.26618 0.00000 -267.33242 0.00000 DYNA PRESS> 0.00000 -63.14720 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 -402.02949 232.37193 -634.40142 281.43171 DYNA PROP> 22.29802 -399.71278 239.91764 2.31671 313.33491 DYNA INTERN> 93.36482 108.36317 0.00000 38.64472 36.19525 DYNA EXTERN> -157.81494 -479.58522 0.00000 -273.56922 0.00000 DYNA PRESS> 0.00000 -208.88994 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 -402.27261 242.26931 -644.54192 293.41868 DYNA PROP> 22.07592 -399.79561 249.70494 2.47700 424.82266 DYNA INTERN> 86.27818 105.09295 0.00000 37.37762 37.92911 DYNA EXTERN> -159.08094 -478.40098 0.00000 -273.73785 0.00000 DYNA PRESS> 0.00000 -283.21511 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.27261 242.26931 -644.54192 293.41868 DYNA PROP> 22.07592 -397.28356 249.70494 4.98905 424.82266 DYNA INTERN> 86.27818 105.09295 0.00000 37.37762 37.92911 DYNA EXTERN> -159.08094 -478.40098 0.00000 -273.73785 0.00000 DYNA PRESS> 0.00000 -283.21511 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 -401.99494 241.19913 -643.19408 292.12257 DYNA PROP> 21.79125 -399.78325 248.66000 2.21169 -107.18419 DYNA INTERN> 83.18740 110.82082 0.00000 33.86549 36.79383 DYNA EXTERN> -162.28852 -478.12739 0.00000 -267.44571 0.00000 DYNA PRESS> 0.00000 71.45613 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 -402.42186 251.65100 -654.07286 304.78110 DYNA PROP> 21.90187 -399.82822 258.67230 2.59364 346.42671 DYNA INTERN> 90.70235 92.76480 0.00000 29.26951 36.13687 DYNA EXTERN> -163.61449 -468.00564 0.00000 -271.32626 0.00000 DYNA PRESS> 0.00000 -230.95114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.42186 251.65100 -654.07286 304.78110 DYNA PROP> 21.90187 -399.53086 258.67230 2.89100 346.42671 DYNA INTERN> 90.70235 92.76480 0.00000 29.26951 36.13687 DYNA EXTERN> -163.61449 -468.00564 0.00000 -271.32626 0.00000 DYNA PRESS> 0.00000 -230.95114 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 -402.37876 249.74291 -652.12167 302.47015 DYNA PROP> 20.69807 -399.45826 256.49574 2.92050 210.33089 DYNA INTERN> 82.09546 112.54984 0.00000 27.56387 43.22902 DYNA EXTERN> -174.88309 -473.51611 0.00000 -269.16066 0.00000 DYNA PRESS> 0.00000 -140.22059 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 -401.40531 239.43638 -640.84169 289.98765 DYNA PROP> 21.81992 -399.30769 246.85660 2.09762 825.28909 DYNA INTERN> 94.35556 116.84517 0.00000 39.22647 31.27806 DYNA EXTERN> -177.04862 -478.01579 0.00000 -267.48255 0.00000 DYNA PRESS> 0.00000 -550.19272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.05236 244.13140 -646.18376 295.67391 AVER PROP> 21.84195 -399.60491 251.47536 2.44745 257.89647 AVER INTERN> 85.47071 108.74040 0.00000 34.31386 35.29502 AVER EXTERN> -165.21672 -475.76045 0.00000 -269.02659 0.00000 AVER PRESS> 0.00000 -171.93098 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2388.00000 0.42310 8.83964 9.10646 10.70592 FLUC PROP> 0.66276 0.16497 8.57944 0.42937 262.52167 FLUC INTERN> 6.63049 6.91306 0.00000 4.63139 4.22471 FLUC EXTERN> 5.44320 5.02208 0.00000 2.61930 0.00000 FLUC PRESS> 0.00000 175.01445 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.29836045E-04 -2.29836045E-04 E AT STEP 0 : -399.48987 -399.48987 CORR. COEFFICIENT : -0.40219373 -0.40219373 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.40531 239.43638 -640.84169 289.98765 DYNA PROP> 21.81992 -400.73303 246.85660 0.67228 825.28909 DYNA INTERN> 94.35556 116.84517 0.00000 39.22647 31.27806 DYNA EXTERN> -177.04862 -478.01579 0.00000 -267.48255 0.00000 DYNA PRESS> 0.00000 -550.19272 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 -401.92413 257.78266 -659.70679 312.20730 DYNA PROP> 22.03472 -399.17560 264.94199 2.74853 101.78587 DYNA INTERN> 82.80545 99.80616 0.00000 28.90026 32.36552 DYNA EXTERN> -156.24998 -480.27316 0.00000 -267.06104 0.00000 DYNA PRESS> 0.00000 -67.85725 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 -401.87054 233.13618 -635.00672 282.35731 DYNA PROP> 21.59336 -399.38777 240.46303 2.48277 43.93088 DYNA INTERN> 87.47222 100.89065 0.00000 31.92839 49.68023 DYNA EXTERN> -161.77595 -470.77311 0.00000 -272.42915 0.00000 DYNA PRESS> 0.00000 -29.28725 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.87054 233.13618 -635.00672 282.35731 DYNA PROP> 21.59336 -399.01149 240.46303 2.85905 43.93088 DYNA INTERN> 87.47222 100.89065 0.00000 31.92839 49.68023 DYNA EXTERN> -161.77595 -470.77311 0.00000 -272.42915 0.00000 DYNA PRESS> 0.00000 -29.28725 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 -401.70378 237.67261 -639.37639 287.85150 DYNA PROP> 21.41663 -399.42168 245.00109 2.28210 56.15961 DYNA INTERN> 76.68745 115.71272 0.00000 30.90018 40.88366 DYNA EXTERN> -169.95760 -463.73510 0.00000 -269.86770 0.00000 DYNA PRESS> 0.00000 -37.43974 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 -402.41403 251.94874 -654.36277 305.14169 DYNA PROP> 21.01108 -399.34321 258.80895 3.07082 173.79418 DYNA INTERN> 83.31633 103.91405 0.00000 37.66482 36.37789 DYNA EXTERN> -164.99164 -484.29681 0.00000 -266.34742 0.00000 DYNA PRESS> 0.00000 -115.86279 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.41403 251.94874 -654.36277 305.14169 DYNA PROP> 21.01108 -397.18282 258.80895 5.23121 173.79418 DYNA INTERN> 83.31633 103.91405 0.00000 37.66482 36.37789 DYNA EXTERN> -164.99164 -484.29681 0.00000 -266.34742 0.00000 DYNA PRESS> 0.00000 -115.86279 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 -401.81100 235.70143 -637.51243 285.46415 DYNA PROP> 22.26115 -399.42392 243.16446 2.38708 163.79430 DYNA INTERN> 91.97652 100.69122 0.00000 43.56746 35.72772 DYNA EXTERN> -165.32461 -474.60242 0.00000 -269.54833 0.00000 DYNA PRESS> 0.00000 -109.19620 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 -401.65487 248.17465 -649.82952 300.57080 DYNA PROP> 22.15603 -399.40502 255.71936 2.24985 -137.27356 DYNA INTERN> 92.52728 104.25346 0.00000 28.87690 30.05769 DYNA EXTERN> -157.12602 -483.91177 0.00000 -264.50706 0.00000 DYNA PRESS> 0.00000 91.51571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.65487 248.17465 -649.82952 300.57080 DYNA PROP> 22.15603 -398.16292 255.71936 3.49195 -137.27356 DYNA INTERN> 92.52728 104.25346 0.00000 28.87690 30.05769 DYNA EXTERN> -157.12602 -483.91177 0.00000 -264.50706 0.00000 DYNA PRESS> 0.00000 91.51571 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 -401.36372 239.09544 -640.45916 289.57473 DYNA PROP> 21.95508 -399.34819 246.52280 2.01553 -81.02300 DYNA INTERN> 83.01423 118.56642 0.00000 35.54023 33.10407 DYNA EXTERN> -175.88443 -467.40718 0.00000 -267.39250 0.00000 DYNA PRESS> 0.00000 54.01534 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 -401.58622 249.39675 -650.98297 302.05091 DYNA PROP> 21.39002 -399.18027 256.56115 2.40595 548.01903 DYNA INTERN> 78.86747 106.36845 0.00000 35.84927 38.13328 DYNA EXTERN> -167.16032 -473.64067 0.00000 -269.40045 0.00000 DYNA PRESS> 0.00000 -365.34602 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.58622 249.39675 -650.98297 302.05091 DYNA PROP> 21.39002 -396.95236 256.56115 4.63385 548.01903 DYNA INTERN> 78.86747 106.36845 0.00000 35.84927 38.13328 DYNA EXTERN> -167.16032 -473.64067 0.00000 -269.40045 0.00000 DYNA PRESS> 0.00000 -365.34602 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 -401.63101 244.73543 -646.36644 296.40546 DYNA PROP> 21.64811 -399.21871 252.00727 2.41230 256.38970 DYNA INTERN> 90.56625 95.06707 0.00000 30.14132 30.63849 DYNA EXTERN> -165.24473 -460.18995 0.00000 -267.34489 0.00000 DYNA PRESS> 0.00000 -170.92647 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 -401.92883 234.13211 -636.06095 283.56351 DYNA PROP> 21.42026 -399.11418 241.23199 2.81465 -133.54100 DYNA INTERN> 73.65559 117.24120 0.00000 34.68117 40.55136 DYNA EXTERN> -167.49795 -467.08016 0.00000 -267.61215 0.00000 DYNA PRESS> 0.00000 89.02733 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.72904 242.90421 -644.63326 294.18763 AVER PROP> 21.73642 -399.30756 250.16578 2.42148 239.23259 AVER INTERN> 85.65086 105.87625 0.00000 35.38854 35.50415 AVER EXTERN> -166.23976 -472.57494 0.00000 -268.23835 0.00000 AVER PRESS> 0.00000 -159.48839 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2390.00000 0.42641 8.90326 9.16336 10.78297 FLUC PROP> 0.68727 0.11640 8.64208 0.44369 296.93098 FLUC INTERN> 6.83717 6.41041 0.00000 4.89729 4.54690 FLUC EXTERN> 5.88454 7.06589 0.00000 2.39436 0.00000 FLUC PRESS> 0.00000 197.95399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 8.06315645E-05 8.06315645E-05 E AT STEP 0 : -399.34792 -399.34792 CORR. COEFFICIENT : 0.19996034 0.19996034 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.92883 234.13211 -636.06095 283.56351 DYNA PROP> 21.42026 -399.32535 241.23199 2.60348 -133.54100 DYNA INTERN> 73.65559 117.24120 0.00000 34.68117 40.55136 DYNA EXTERN> -167.49795 -467.08016 0.00000 -267.61215 0.00000 DYNA PRESS> 0.00000 89.02733 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 -402.28032 260.01147 -662.29179 314.90668 DYNA PROP> 20.91140 -399.40030 266.96828 2.88002 222.71769 DYNA INTERN> 77.26022 96.38268 0.00000 44.81867 30.82810 DYNA EXTERN> -171.82605 -472.07902 0.00000 -267.67639 0.00000 DYNA PRESS> 0.00000 -148.47846 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 -401.35036 234.62487 -635.97524 284.16031 DYNA PROP> 22.87653 -399.40978 242.51578 1.94058 305.15127 DYNA INTERN> 91.42528 106.15462 0.00000 43.88052 31.98151 DYNA EXTERN> -160.99181 -483.38849 0.00000 -265.03687 0.00000 DYNA PRESS> 0.00000 -203.43418 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.35036 234.62487 -635.97524 284.16031 DYNA PROP> 22.87653 -399.79558 242.51578 1.55478 305.15127 DYNA INTERN> 91.42528 106.15462 0.00000 43.88052 31.98151 DYNA EXTERN> -160.99181 -483.38849 0.00000 -265.03687 0.00000 DYNA PRESS> 0.00000 -203.43418 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 -401.59584 229.20015 -630.79599 277.59028 DYNA PROP> 22.73366 -399.46006 236.87429 2.13578 148.18851 DYNA INTERN> 85.31616 114.57237 0.00000 41.62118 41.01057 DYNA EXTERN> -165.93521 -481.18665 0.00000 -266.19441 0.00000 DYNA PRESS> 0.00000 -98.79234 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 -401.87039 255.07940 -656.94979 308.93332 DYNA PROP> 22.36254 -399.48511 262.77042 2.38529 294.70905 DYNA INTERN> 77.94454 116.34704 0.00000 34.56288 29.56215 DYNA EXTERN> -164.89446 -482.86278 0.00000 -267.60916 0.00000 DYNA PRESS> 0.00000 -196.47270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.87039 255.07940 -656.94979 308.93332 DYNA PROP> 22.36254 -399.02866 262.77042 2.84174 294.70905 DYNA INTERN> 77.94454 116.34704 0.00000 34.56288 29.56215 DYNA EXTERN> -164.89446 -482.86278 0.00000 -267.60916 0.00000 DYNA PRESS> 0.00000 -196.47270 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 -401.80064 235.72346 -637.52410 285.49083 DYNA PROP> 21.89483 -399.30145 243.08542 2.49919 488.20944 DYNA INTERN> 91.98035 102.11223 0.00000 29.31339 37.28667 DYNA EXTERN> -162.43255 -468.34469 0.00000 -267.43949 0.00000 DYNA PRESS> 0.00000 -325.47296 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 -401.19070 242.15002 -643.34072 293.27421 DYNA PROP> 22.84432 -399.30943 250.06626 1.88127 95.59241 DYNA INTERN> 86.33852 113.58529 0.00000 26.71990 35.82253 DYNA EXTERN> -160.79675 -481.69750 0.00000 -263.31272 0.00000 DYNA PRESS> 0.00000 -63.72827 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> 1195600 2391.20000 -401.19070 242.15002 -643.34072 293.27421 DYNA PROP> 22.84432 -397.37140 250.06626 3.81930 95.59241 DYNA INTERN> 86.33852 113.58529 0.00000 26.71990 35.82253 DYNA EXTERN> -160.79675 -481.69750 0.00000 -263.31272 0.00000 DYNA PRESS> 0.00000 -63.72827 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 -401.59979 246.78846 -648.38825 298.89194 DYNA PROP> 22.42730 -399.20200 254.25775 2.39780 155.70973 DYNA INTERN> 93.11591 105.12075 0.00000 25.60318 33.11309 DYNA EXTERN> -167.34625 -472.96783 0.00000 -265.02710 0.00000 DYNA PRESS> 0.00000 -103.80649 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 -400.92775 236.92362 -637.85137 286.94438 DYNA PROP> 23.14915 -399.32615 245.03632 1.60160 405.31321 DYNA INTERN> 98.01419 111.61727 0.00000 26.25389 40.98166 DYNA EXTERN> -181.86233 -469.10357 0.00000 -263.75250 0.00000 DYNA PRESS> 0.00000 -270.20880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.92775 236.92362 -637.85137 286.94438 DYNA PROP> 23.14915 -399.65451 245.03632 1.27325 405.31321 DYNA INTERN> 98.01419 111.61727 0.00000 26.25389 40.98166 DYNA EXTERN> -181.86233 -469.10357 0.00000 -263.75250 0.00000 DYNA PRESS> 0.00000 -270.20880 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 -401.23436 242.87631 -644.11067 294.15384 DYNA PROP> 22.07050 -399.17362 250.47735 2.06074 313.43313 DYNA INTERN> 87.17163 101.10471 0.00000 34.66613 33.82558 DYNA EXTERN> -173.50804 -463.75004 0.00000 -263.62065 0.00000 DYNA PRESS> 0.00000 -208.95542 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 -401.98535 230.52641 -632.51175 279.19655 DYNA PROP> 20.58575 -399.17870 237.30554 2.80664 381.01851 DYNA INTERN> 81.06356 120.64964 0.00000 31.70865 33.02622 DYNA EXTERN> -163.96850 -471.98559 0.00000 -263.00573 0.00000 DYNA PRESS> 0.00000 -254.01234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.77498 245.18333 -646.95831 296.94793 AVER PROP> 21.97571 -399.31409 252.56364 2.46089 264.32835 AVER INTERN> 86.16289 106.34318 0.00000 34.37581 35.06271 AVER EXTERN> -167.23102 -475.76206 0.00000 -265.90983 0.00000 AVER PRESS> 0.00000 -176.21890 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2392.00000 0.43275 8.61055 8.90320 10.42847 FLUC PROP> 0.71627 0.11224 8.34765 0.45249 254.24006 FLUC INTERN> 6.57613 7.28274 0.00000 4.31931 4.11138 FLUC EXTERN> 7.07885 7.43541 0.00000 2.16973 0.00000 FLUC PRESS> 0.00000 169.49338 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.31995016E-04 2.31995016E-04 E AT STEP 0 : -399.43021 -399.43021 CORR. COEFFICIENT : 0.59668276 0.59668276 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.98535 230.52641 -632.51175 279.19655 DYNA PROP> 20.58575 -397.50775 237.30554 4.47759 381.01851 DYNA INTERN> 81.06356 120.64964 0.00000 31.70865 33.02622 DYNA EXTERN> -163.96850 -471.98559 0.00000 -263.00573 0.00000 DYNA PRESS> 0.00000 -254.01234 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 -402.14313 246.65596 -648.79909 298.73147 DYNA PROP> 20.77050 -399.26929 253.24152 2.87384 379.21320 DYNA INTERN> 83.14242 111.76008 0.00000 34.71091 38.49280 DYNA EXTERN> -184.11153 -467.49239 0.00000 -265.30138 0.00000 DYNA PRESS> 0.00000 -252.80880 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 -401.07170 229.08088 -630.15258 277.44583 DYNA PROP> 22.56695 -399.27589 236.70951 1.79581 -212.64751 DYNA INTERN> 84.04621 117.77491 0.00000 37.28753 39.09304 DYNA EXTERN> -180.49598 -466.45717 0.00000 -261.40112 0.00000 DYNA PRESS> 0.00000 141.76500 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.07170 229.08088 -630.15258 277.44583 DYNA PROP> 22.56695 -398.28999 236.70951 2.78170 -212.64751 DYNA INTERN> 84.04621 117.77491 0.00000 37.28753 39.09304 DYNA EXTERN> -180.49598 -466.45717 0.00000 -261.40112 0.00000 DYNA PRESS> 0.00000 141.76500 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 -401.96784 249.23062 -651.19846 301.84971 DYNA PROP> 21.01504 -399.29270 256.19394 2.67514 68.52479 DYNA INTERN> 79.89986 114.12845 0.00000 31.28704 39.01059 DYNA EXTERN> -167.58128 -482.55024 0.00000 -265.39289 0.00000 DYNA PRESS> 0.00000 -45.68319 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 -401.75012 239.88760 -641.63772 290.53413 DYNA PROP> 22.25492 -399.34935 247.21172 2.40077 -122.98302 DYNA INTERN> 84.49366 100.85631 0.00000 32.35326 36.53466 DYNA EXTERN> -164.46571 -470.34241 0.00000 -261.06750 0.00000 DYNA PRESS> 0.00000 81.98868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75012 239.88760 -641.63772 290.53413 DYNA PROP> 22.25492 -397.99593 247.21172 3.75419 -122.98302 DYNA INTERN> 84.49366 100.85631 0.00000 32.35326 36.53466 DYNA EXTERN> -164.46571 -470.34241 0.00000 -261.06750 0.00000 DYNA PRESS> 0.00000 81.98868 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 -401.45320 234.75634 -636.20954 284.31953 DYNA PROP> 22.68190 -399.48549 242.44824 1.96772 514.88203 DYNA INTERN> 91.59412 104.28803 0.00000 31.32038 39.12653 DYNA EXTERN> -173.90486 -467.04953 0.00000 -261.58421 0.00000 DYNA PRESS> 0.00000 -343.25469 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 -402.53653 264.43017 -666.96670 320.25828 DYNA PROP> 21.00559 -399.29296 271.00278 3.24357 613.68133 DYNA INTERN> 73.82342 100.67866 0.00000 33.75479 36.21542 DYNA EXTERN> -175.08759 -475.89062 0.00000 -260.46078 0.00000 DYNA PRESS> 0.00000 -409.12089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.53653 264.43017 -666.96670 320.25828 DYNA PROP> 21.00559 -401.33398 271.00278 1.20255 613.68133 DYNA INTERN> 73.82342 100.67866 0.00000 33.75479 36.21542 DYNA EXTERN> -175.08759 -475.89062 0.00000 -260.46078 0.00000 DYNA PRESS> 0.00000 -409.12089 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 -401.50136 245.05143 -646.55279 296.78818 DYNA PROP> 21.83194 -399.31991 252.19733 2.18145 384.77002 DYNA INTERN> 96.88097 99.99013 0.00000 29.68302 36.78269 DYNA EXTERN> -172.64165 -469.03005 0.00000 -268.21790 0.00000 DYNA PRESS> 0.00000 -256.51334 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 -401.61482 245.45851 -647.07333 297.28121 DYNA PROP> 21.47423 -399.18963 252.53821 2.42519 106.11860 DYNA INTERN> 82.36883 113.47943 0.00000 34.13492 30.78993 DYNA EXTERN> -166.14139 -473.99224 0.00000 -267.71281 0.00000 DYNA PRESS> 0.00000 -70.74573 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61482 245.45851 -647.07333 297.28121 DYNA PROP> 21.47423 -398.64728 252.53821 2.96755 106.11860 DYNA INTERN> 82.36883 113.47943 0.00000 34.13492 30.78993 DYNA EXTERN> -166.14139 -473.99224 0.00000 -267.71281 0.00000 DYNA PRESS> 0.00000 -70.74573 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 -402.27917 246.96612 -649.24529 299.10712 DYNA PROP> 20.37059 -399.06607 253.36568 3.21310 127.04120 DYNA INTERN> 76.39728 105.49307 0.00000 40.73121 36.88352 DYNA EXTERN> -169.25812 -472.38172 0.00000 -267.11053 0.00000 DYNA PRESS> 0.00000 -84.69413 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 -400.93123 244.91619 -645.84742 296.62439 DYNA PROP> 22.55055 -399.28847 252.72651 1.64276 611.39692 DYNA INTERN> 93.51750 109.71080 0.00000 29.50449 34.93435 DYNA EXTERN> -172.69885 -473.20039 0.00000 -267.61534 0.00000 DYNA PRESS> 0.00000 -407.59795 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.66668 242.96894 -644.63562 294.26602 AVER PROP> 21.59462 -399.27114 250.16224 2.39555 243.77728 AVER INTERN> 84.01462 108.77137 0.00000 33.31266 34.89978 AVER EXTERN> -170.28861 -471.61609 0.00000 -263.72935 0.00000 AVER PRESS> 0.00000 -162.51818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2394.00000 0.41674 8.54279 8.80433 10.34639 FLUC PROP> 0.68808 0.09110 8.28120 0.44310 276.70570 FLUC INTERN> 6.47121 6.09645 0.00000 3.55735 4.03861 FLUC EXTERN> 6.27707 5.31419 0.00000 2.65284 0.00000 FLUC PRESS> 0.00000 184.47047 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.03254170E-04 1.03254170E-04 E AT STEP 0 : -399.32281 -399.32281 CORR. COEFFICIENT : 0.32718352 0.32718352 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.93123 244.91619 -645.84742 296.62439 DYNA PROP> 22.55055 -400.69719 252.72651 0.23404 611.39692 DYNA INTERN> 93.51750 109.71080 0.00000 29.50449 34.93435 DYNA EXTERN> -172.69885 -473.20039 0.00000 -267.61534 0.00000 DYNA PRESS> 0.00000 -407.59795 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 -401.84986 253.74910 -655.59896 307.32216 DYNA PROP> 21.05989 -399.04025 260.71432 2.80962 283.38453 DYNA INTERN> 77.62791 111.55276 0.00000 30.21855 35.57125 DYNA EXTERN> -173.00534 -470.95718 0.00000 -266.60692 0.00000 DYNA PRESS> 0.00000 -188.92302 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 -401.24471 243.98725 -645.23196 295.49933 DYNA PROP> 22.25488 -399.20227 251.66545 2.04243 537.13510 DYNA INTERN> 96.69042 102.11056 0.00000 32.61773 29.65837 DYNA EXTERN> -170.95253 -472.26175 0.00000 -263.09475 0.00000 DYNA PRESS> 0.00000 -358.09007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.24471 243.98725 -645.23196 295.49933 DYNA PROP> 22.25488 -400.42771 251.66545 0.81700 537.13510 DYNA INTERN> 96.69042 102.11056 0.00000 32.61773 29.65837 DYNA EXTERN> -170.95253 -472.26175 0.00000 -263.09475 0.00000 DYNA PRESS> 0.00000 -358.09007 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 -401.94524 253.98439 -655.92963 307.60712 DYNA PROP> 21.57871 -398.95916 260.88165 2.98607 194.05664 DYNA INTERN> 78.07560 99.15997 0.00000 37.06828 37.60079 DYNA EXTERN> -171.14523 -475.98763 0.00000 -260.70142 0.00000 DYNA PRESS> 0.00000 -129.37110 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 -401.75464 248.80476 -650.55941 301.33394 DYNA PROP> 21.48193 -399.25602 256.01749 2.49862 220.20593 DYNA INTERN> 72.75886 110.08639 0.00000 29.64376 35.33639 DYNA EXTERN> -173.81469 -462.01574 0.00000 -262.55438 0.00000 DYNA PRESS> 0.00000 -146.80395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75464 248.80476 -650.55941 301.33394 DYNA PROP> 21.48193 -402.07453 256.01749 -0.31989 220.20593 DYNA INTERN> 72.75886 110.08639 0.00000 29.64376 35.33639 DYNA EXTERN> -173.81469 -462.01574 0.00000 -262.55438 0.00000 DYNA PRESS> 0.00000 -146.80395 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 -402.12165 253.35617 -655.47782 306.84627 DYNA PROP> 20.44523 -399.10317 259.95751 3.01847 140.24381 DYNA INTERN> 80.66196 108.24165 0.00000 31.52054 35.68420 DYNA EXTERN> -170.34762 -479.48445 0.00000 -261.75410 0.00000 DYNA PRESS> 0.00000 -93.49587 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 -401.22511 227.47461 -628.69972 275.50043 DYNA PROP> 22.65839 -399.37395 235.04157 1.85116 59.81925 DYNA INTERN> 92.82787 104.76806 0.00000 38.86304 37.73792 DYNA EXTERN> -163.31051 -473.97799 0.00000 -265.60812 0.00000 DYNA PRESS> 0.00000 -39.87950 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.22511 227.47461 -628.69972 275.50043 DYNA PROP> 22.65839 -397.57315 235.04157 3.65197 59.81925 DYNA INTERN> 92.82787 104.76806 0.00000 38.86304 37.73792 DYNA EXTERN> -163.31051 -473.97799 0.00000 -265.60812 0.00000 DYNA PRESS> 0.00000 -39.87950 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 -401.80965 249.68984 -651.49949 302.40588 DYNA PROP> 21.03872 -399.30627 256.57220 2.50337 81.87573 DYNA INTERN> 73.15406 103.45438 0.00000 42.30507 39.96458 DYNA EXTERN> -166.50301 -478.52916 0.00000 -265.34541 0.00000 DYNA PRESS> 0.00000 -54.58382 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 -401.49888 245.32450 -646.82337 297.11890 DYNA PROP> 22.09876 -399.24058 252.72146 2.25829 797.90936 DYNA INTERN> 100.17940 104.27634 0.00000 28.71821 32.17529 DYNA EXTERN> -174.80458 -476.22004 0.00000 -261.14799 0.00000 DYNA PRESS> 0.00000 -531.93957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.49888 245.32450 -646.82337 297.11890 DYNA PROP> 22.09876 -396.43272 252.72146 5.06616 797.90936 DYNA INTERN> 100.17940 104.27634 0.00000 28.71821 32.17529 DYNA EXTERN> -174.80458 -476.22004 0.00000 -261.14799 0.00000 DYNA PRESS> 0.00000 -531.93957 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 -401.67589 240.35462 -642.03051 291.09975 DYNA PROP> 21.25130 -399.28106 247.66391 2.39483 159.15893 DYNA INTERN> 75.47110 118.34530 0.00000 37.30366 36.79950 DYNA EXTERN> -177.01725 -469.82322 0.00000 -263.10959 0.00000 DYNA PRESS> 0.00000 -106.10596 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 -402.09016 255.09232 -657.18248 308.94897 DYNA PROP> 21.34001 -399.17549 261.84852 2.91467 -246.20064 DYNA INTERN> 89.80741 96.99717 0.00000 27.92285 32.10848 DYNA EXTERN> -162.95445 -482.13751 0.00000 -258.92643 0.00000 DYNA PRESS> 0.00000 164.13376 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.62081 244.64518 -646.26599 296.29616 AVER PROP> 21.69544 -399.21178 251.86483 2.40902 263.47813 AVER INTERN> 84.72109 107.51822 0.00000 33.73442 36.86833 AVER EXTERN> -171.30698 -474.36377 0.00000 -263.43730 0.00000 AVER PRESS> 0.00000 -175.65208 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2396.00000 0.40000 8.76378 9.01185 10.61404 FLUC PROP> 0.67366 0.09701 8.55298 0.43067 235.88361 FLUC INTERN> 6.24936 6.14643 0.00000 5.00584 3.77279 FLUC EXTERN> 5.68799 6.52256 0.00000 2.41832 0.00000 FLUC PRESS> 0.00000 157.25574 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.33211998E-04 -2.33211998E-04 E AT STEP 0 : -399.09506 -399.09506 CORR. COEFFICIENT : -0.69396634 -0.69396634 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.09016 255.09232 -657.18248 308.94897 DYNA PROP> 21.34001 -396.99342 261.84852 5.09674 -246.20064 DYNA INTERN> 89.80741 96.99717 0.00000 27.92285 32.10848 DYNA EXTERN> -162.95445 -482.13751 0.00000 -258.92643 0.00000 DYNA PRESS> 0.00000 164.13376 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 -401.40780 239.35952 -640.76732 289.89456 DYNA PROP> 22.44220 -399.20633 246.71721 2.20147 420.46169 DYNA INTERN> 95.90379 99.11477 0.00000 32.92728 36.14266 DYNA EXTERN> -168.31106 -472.83461 0.00000 -263.71016 0.00000 DYNA PRESS> 0.00000 -280.30779 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 -401.90418 243.05353 -644.95771 294.36847 DYNA PROP> 20.99028 -399.17144 249.74259 2.73274 -274.75240 DYNA INTERN> 79.25315 118.57522 0.00000 26.65364 35.48684 DYNA EXTERN> -158.17284 -486.36506 0.00000 -260.38866 0.00000 DYNA PRESS> 0.00000 183.16827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.90418 243.05353 -644.95771 294.36847 DYNA PROP> 20.99028 -398.64047 249.74259 3.26371 -274.75240 DYNA INTERN> 79.25315 118.57522 0.00000 26.65364 35.48684 DYNA EXTERN> -158.17284 -486.36506 0.00000 -260.38866 0.00000 DYNA PRESS> 0.00000 183.16827 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 -401.57073 249.76189 -651.33262 302.49314 DYNA PROP> 21.51997 -399.31141 256.98289 2.25932 40.47852 DYNA INTERN> 85.09703 106.97679 0.00000 29.73558 41.25821 DYNA EXTERN> -177.33740 -476.58431 0.00000 -260.47851 0.00000 DYNA PRESS> 0.00000 -26.98568 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 -401.11445 237.08211 -638.19656 287.13633 DYNA PROP> 21.69398 -399.20598 244.53132 1.90847 16.28155 DYNA INTERN> 87.70245 111.94957 0.00000 26.67962 36.97805 DYNA EXTERN> -173.33065 -462.32682 0.00000 -265.84878 0.00000 DYNA PRESS> 0.00000 -10.85437 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.11445 237.08211 -638.19656 287.13633 DYNA PROP> 21.69398 -399.98355 244.53132 1.13091 16.28155 DYNA INTERN> 87.70245 111.94957 0.00000 26.67962 36.97805 DYNA EXTERN> -173.33065 -462.32682 0.00000 -265.84878 0.00000 DYNA PRESS> 0.00000 -10.85437 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 -401.56190 248.35007 -649.91197 300.78325 DYNA PROP> 21.32740 -399.09903 255.26077 2.46287 412.35636 DYNA INTERN> 87.72125 100.38242 0.00000 32.35912 40.20179 DYNA EXTERN> -160.99814 -483.79546 0.00000 -265.78296 0.00000 DYNA PRESS> 0.00000 -274.90424 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 -401.47300 249.56750 -651.04050 302.25771 DYNA PROP> 21.36405 -399.03105 256.49667 2.44195 54.91551 DYNA INTERN> 79.39681 101.89909 0.00000 29.57356 37.77314 DYNA EXTERN> -156.90533 -477.87810 0.00000 -264.89967 0.00000 DYNA PRESS> 0.00000 -36.61034 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.47300 249.56750 -651.04050 302.25771 DYNA PROP> 21.36405 -397.73294 256.49667 3.74006 54.91551 DYNA INTERN> 79.39681 101.89909 0.00000 29.57356 37.77314 DYNA EXTERN> -156.90533 -477.87810 0.00000 -264.89967 0.00000 DYNA PRESS> 0.00000 -36.61034 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 -401.64313 249.39155 -651.03467 302.04461 DYNA PROP> 21.42367 -399.20103 256.31779 2.44210 487.65028 DYNA INTERN> 77.78698 98.83947 0.00000 41.34334 39.17260 DYNA EXTERN> -169.13032 -471.87939 0.00000 -267.16735 0.00000 DYNA PRESS> 0.00000 -325.10019 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 -401.95080 247.22462 -649.17542 299.42018 DYNA PROP> 20.70073 -399.06217 253.85243 2.88863 -324.51622 DYNA INTERN> 78.44869 105.17136 0.00000 34.55411 37.38328 DYNA EXTERN> -165.26260 -474.82643 0.00000 -264.64384 0.00000 DYNA PRESS> 0.00000 216.34415 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> 1198800 2397.60000 -401.95080 247.22462 -649.17542 299.42018 DYNA PROP> 20.70073 -399.94554 253.85243 2.00527 -324.51622 DYNA INTERN> 78.44869 105.17136 0.00000 34.55411 37.38328 DYNA EXTERN> -165.26260 -474.82643 0.00000 -264.64384 0.00000 DYNA PRESS> 0.00000 216.34415 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 -402.12982 251.49372 -653.62355 304.59061 DYNA PROP> 20.63369 -398.85186 257.78886 3.27796 -139.32417 DYNA INTERN> 73.57981 105.88602 0.00000 31.90280 33.60567 DYNA EXTERN> -164.60819 -469.72090 0.00000 -264.26876 0.00000 DYNA PRESS> 0.00000 92.88278 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 -401.28004 232.26754 -633.54758 281.30528 DYNA PROP> 22.06245 -398.97137 239.66833 2.30867 47.62882 DYNA INTERN> 93.18180 105.30947 0.00000 27.15906 41.93196 DYNA EXTERN> -161.68596 -473.37887 0.00000 -266.06505 0.00000 DYNA PRESS> 0.00000 -31.75255 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.48935 245.52776 -647.01711 297.36508 AVER PROP> 21.48515 -399.12118 252.63667 2.36817 244.86775 AVER INTERN> 83.58654 108.29922 0.00000 32.26784 37.38770 AVER EXTERN> -166.93517 -477.35350 0.00000 -264.26973 0.00000 AVER PRESS> 0.00000 -163.24517 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2398.00000 0.40457 8.94718 9.21554 10.83617 FLUC PROP> 0.67044 0.11125 8.69474 0.42853 298.54274 FLUC INTERN> 6.60138 6.64498 0.00000 3.73346 4.35576 FLUC EXTERN> 6.86978 6.84651 0.00000 2.71679 0.00000 FLUC PRESS> 0.00000 199.02849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.89195907E-04 2.89195907E-04 E AT STEP 0 : -399.26592 -399.26592 CORR. COEFFICIENT : 0.75040630 0.75040630 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.28004 232.26754 -633.54758 281.30528 DYNA PROP> 22.06245 -398.91457 239.66833 2.36548 47.62882 DYNA INTERN> 93.18180 105.30947 0.00000 27.15906 41.93196 DYNA EXTERN> -161.68596 -473.37887 0.00000 -266.06505 0.00000 DYNA PRESS> 0.00000 -31.75255 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 -402.37875 250.43490 -652.81364 303.30824 DYNA PROP> 20.61976 -398.98047 257.03442 3.39828 356.12017 DYNA INTERN> 76.47516 100.70920 0.00000 34.58507 36.59856 DYNA EXTERN> -163.27922 -474.65708 0.00000 -263.24533 0.00000 DYNA PRESS> 0.00000 -237.41345 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 -401.86332 249.54319 -651.40651 302.22827 DYNA PROP> 21.63617 -399.00616 256.52511 2.85716 248.31527 DYNA INTERN> 84.17822 106.90226 0.00000 33.05188 39.13605 DYNA EXTERN> -175.97301 -478.89619 0.00000 -259.80573 0.00000 DYNA PRESS> 0.00000 -165.54352 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.86332 249.54319 -651.40651 302.22827 DYNA PROP> 21.63617 -401.32811 256.52511 0.53521 248.31527 DYNA INTERN> 84.17822 106.90226 0.00000 33.05188 39.13605 DYNA EXTERN> -175.97301 -478.89619 0.00000 -259.80573 0.00000 DYNA PRESS> 0.00000 -165.54352 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 -401.44699 243.17377 -644.62076 294.51410 DYNA PROP> 22.25141 -399.09994 250.48086 2.34705 377.95738 DYNA INTERN> 92.34422 101.76953 0.00000 31.81188 26.06455 DYNA EXTERN> -161.30693 -474.43220 0.00000 -260.87181 0.00000 DYNA PRESS> 0.00000 -251.97159 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 -402.07319 253.72100 -655.79419 307.28813 DYNA PROP> 20.41049 -399.05047 260.37616 3.02272 445.10469 DYNA INTERN> 77.31120 103.50451 0.00000 37.75538 36.43558 DYNA EXTERN> -172.36881 -471.84961 0.00000 -266.58244 0.00000 DYNA PRESS> 0.00000 -296.73646 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07319 253.72100 -655.79419 307.28813 DYNA PROP> 20.41049 -400.21318 260.37616 1.86001 445.10469 DYNA INTERN> 77.31120 103.50451 0.00000 37.75538 36.43558 DYNA EXTERN> -172.36881 -471.84961 0.00000 -266.58244 0.00000 DYNA PRESS> 0.00000 -296.73646 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 -401.19514 250.71792 -651.91307 303.65102 DYNA PROP> 21.99431 -399.05234 258.21867 2.14280 -95.66149 DYNA INTERN> 78.28933 111.60843 0.00000 29.86098 38.14737 DYNA EXTERN> -165.26919 -481.57474 0.00000 -262.97524 0.00000 DYNA PRESS> 0.00000 63.77433 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 -401.15579 236.11006 -637.26585 285.95905 DYNA PROP> 21.92904 -398.97060 243.44386 2.18519 398.82268 DYNA INTERN> 93.92567 109.08562 0.00000 31.69515 33.46546 DYNA EXTERN> -171.07365 -473.91099 0.00000 -260.45311 0.00000 DYNA PRESS> 0.00000 -265.88178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.15579 236.11006 -637.26585 285.95905 DYNA PROP> 21.92904 -398.39214 243.44386 2.76365 398.82268 DYNA INTERN> 93.92567 109.08562 0.00000 31.69515 33.46546 DYNA EXTERN> -171.07365 -473.91099 0.00000 -260.45311 0.00000 DYNA PRESS> 0.00000 -265.88178 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 -400.73935 237.70058 -638.43993 287.88538 DYNA PROP> 22.38583 -399.02591 245.63300 1.71344 270.07306 DYNA INTERN> 86.45987 110.23680 0.00000 32.61144 39.28261 DYNA EXTERN> -170.04653 -472.49790 0.00000 -264.48622 0.00000 DYNA PRESS> 0.00000 -180.04871 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 -401.75915 257.36374 -659.12288 311.69994 DYNA PROP> 20.56700 -398.99161 264.22561 2.76754 284.87009 DYNA INTERN> 75.26625 107.27156 0.00000 36.50423 34.66558 DYNA EXTERN> -175.67090 -475.86525 0.00000 -261.29435 0.00000 DYNA PRESS> 0.00000 -189.91339 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.75915 257.36374 -659.12288 311.69994 DYNA PROP> 20.56700 -400.99639 264.22561 0.76276 284.87009 DYNA INTERN> 75.26625 107.27156 0.00000 36.50423 34.66558 DYNA EXTERN> -175.67090 -475.86525 0.00000 -261.29435 0.00000 DYNA PRESS> 0.00000 -189.91339 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 -401.08889 247.71080 -648.79969 300.00901 DYNA PROP> 21.51835 -398.99084 254.95224 2.09805 256.38797 DYNA INTERN> 81.44393 100.33201 0.00000 37.55313 37.49417 DYNA EXTERN> -172.09713 -471.71260 0.00000 -261.81319 0.00000 DYNA PRESS> 0.00000 -170.92532 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 -400.76198 244.75763 -645.51961 296.43235 DYNA PROP> 21.82391 -398.98057 252.38880 1.78141 271.26829 DYNA INTERN> 86.66478 111.87823 0.00000 32.02311 37.45329 DYNA EXTERN> -170.17896 -482.10252 0.00000 -261.25753 0.00000 DYNA PRESS> 0.00000 -180.84553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.43032 246.23470 -647.66502 298.22127 AVER PROP> 21.61287 -399.00266 253.51924 2.42766 250.84361 AVER INTERN> 82.98352 110.39799 0.00000 32.68347 35.70346 AVER EXTERN> -168.27617 -478.42353 0.00000 -262.73375 0.00000 AVER PRESS> 0.00000 -167.22907 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2400.00000 0.39781 8.53969 8.79207 10.34264 FLUC PROP> 0.66661 0.07845 8.31892 0.42410 219.76296 FLUC INTERN> 6.28788 6.40376 0.00000 4.02858 3.73668 FLUC EXTERN> 5.78964 6.20481 0.00000 2.04200 0.00000 FLUC PRESS> 0.00000 146.50864 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62708782E-04 1.62708782E-04 E AT STEP 0 : -399.08410 -399.08410 CORR. COEFFICIENT : 0.59875441 0.59875441 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.76198 244.75763 -645.51961 296.43235 DYNA PROP> 21.82391 -399.12681 252.38880 1.63516 271.26829 DYNA INTERN> 86.66478 111.87823 0.00000 32.02311 37.45329 DYNA EXTERN> -170.17896 -482.10252 0.00000 -261.25753 0.00000 DYNA PRESS> 0.00000 -180.84553 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 -401.20416 249.43401 -650.63817 302.09604 DYNA PROP> 21.20612 -399.07210 256.85232 2.13205 435.66974 DYNA INTERN> 82.76650 102.75907 0.00000 37.44536 40.78832 DYNA EXTERN> -179.71481 -474.64678 0.00000 -260.03582 0.00000 DYNA PRESS> 0.00000 -290.44650 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 -401.04168 256.23345 -657.27514 310.33102 DYNA PROP> 21.82472 -399.03310 263.53171 2.00859 170.76386 DYNA INTERN> 85.31369 109.13533 0.00000 32.19983 34.74197 DYNA EXTERN> -177.77586 -479.46542 0.00000 -261.42467 0.00000 DYNA PRESS> 0.00000 -113.84257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.04168 256.23345 -657.27514 310.33102 DYNA PROP> 21.82472 -399.53130 263.53171 1.51038 170.76386 DYNA INTERN> 85.31369 109.13533 0.00000 32.19983 34.74197 DYNA EXTERN> -177.77586 -479.46542 0.00000 -261.42467 0.00000 DYNA PRESS> 0.00000 -113.84257 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 -401.46081 237.88334 -639.34415 288.10672 DYNA PROP> 20.83595 -398.83794 244.53418 2.62287 333.72291 DYNA INTERN> 86.06415 103.73154 0.00000 30.07651 35.60538 DYNA EXTERN> -161.03063 -474.52028 0.00000 -259.27080 0.00000 DYNA PRESS> 0.00000 -222.48194 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 -401.30078 247.25831 -648.55909 299.46099 DYNA PROP> 20.97608 -398.69015 253.80396 2.61064 -109.41247 DYNA INTERN> 83.41487 93.76663 0.00000 40.66486 38.48500 DYNA EXTERN> -161.37924 -483.79966 0.00000 -259.71155 0.00000 DYNA PRESS> 0.00000 72.94164 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30078 247.25831 -648.55909 299.46099 DYNA PROP> 20.97608 -399.45185 253.80396 1.84893 -109.41247 DYNA INTERN> 83.41487 93.76663 0.00000 40.66486 38.48500 DYNA EXTERN> -161.37924 -483.79966 0.00000 -259.71155 0.00000 DYNA PRESS> 0.00000 72.94164 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 -401.42415 248.21449 -649.63864 300.61904 DYNA PROP> 21.05674 -399.14832 254.97695 2.27583 382.91517 DYNA INTERN> 84.82464 105.29455 0.00000 31.48947 33.66227 DYNA EXTERN> -166.58331 -471.49336 0.00000 -266.83290 0.00000 DYNA PRESS> 0.00000 -255.27678 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 -401.47726 254.33109 -655.80835 308.02702 DYNA PROP> 20.44652 -399.01507 260.84738 2.46219 -182.34160 DYNA INTERN> 83.31998 122.03880 0.00000 25.10413 31.43954 DYNA EXTERN> -171.13277 -484.05430 0.00000 -262.52373 0.00000 DYNA PRESS> 0.00000 121.56107 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.47726 254.33109 -655.80835 308.02702 DYNA PROP> 20.44652 -399.30678 260.84738 2.17049 -182.34160 DYNA INTERN> 83.31998 122.03880 0.00000 25.10413 31.43954 DYNA EXTERN> -171.13277 -484.05430 0.00000 -262.52373 0.00000 DYNA PRESS> 0.00000 121.56107 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 -400.87169 232.02038 -632.89206 281.00593 DYNA PROP> 21.31465 -399.05679 239.10741 1.81489 426.18999 DYNA INTERN> 82.02455 116.70378 0.00000 26.48603 41.57761 DYNA EXTERN> -167.20545 -470.27112 0.00000 -262.20745 0.00000 DYNA PRESS> 0.00000 -284.12666 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 -401.39906 246.76512 -648.16418 298.86367 DYNA PROP> 20.25992 -398.96823 253.23751 2.43084 495.03339 DYNA INTERN> 82.09260 99.09031 0.00000 40.84803 32.01220 DYNA EXTERN> -170.02371 -469.35918 0.00000 -262.82443 0.00000 DYNA PRESS> 0.00000 -330.02226 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> 1200800 2401.60000 -401.39906 246.76512 -648.16418 298.86367 DYNA PROP> 20.25992 -397.14962 253.23751 4.24945 495.03339 DYNA INTERN> 82.09260 99.09031 0.00000 40.84803 32.01220 DYNA EXTERN> -170.02371 -469.35918 0.00000 -262.82443 0.00000 DYNA PRESS> 0.00000 -330.02226 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 -402.07979 252.15787 -654.23767 305.39498 DYNA PROP> 19.53508 -398.88756 257.92999 3.19223 142.88769 DYNA INTERN> 74.64184 103.95794 0.00000 43.24274 40.23284 DYNA EXTERN> -178.86712 -469.96162 0.00000 -267.48428 0.00000 DYNA PRESS> 0.00000 -95.25846 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 -401.00114 241.42014 -642.42128 292.39023 DYNA PROP> 20.80661 -398.99455 248.09777 2.00660 -175.92212 DYNA INTERN> 86.13041 113.60936 0.00000 34.86832 40.74464 DYNA EXTERN> -175.32396 -480.62160 0.00000 -261.82845 0.00000 DYNA PRESS> 0.00000 117.28141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.25914 246.26867 -647.52781 298.26241 AVER PROP> 20.90734 -398.97802 253.10884 2.28113 258.04858 AVER INTERN> 80.60954 107.46751 0.00000 34.74322 36.40203 AVER EXTERN> -171.52661 -472.88569 0.00000 -262.33780 0.00000 AVER PRESS> 0.00000 -172.03238 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2402.00000 0.37221 8.23724 8.47627 9.97633 FLUC PROP> 0.67400 0.09999 8.03783 0.39694 273.23247 FLUC INTERN> 6.22544 7.17075 0.00000 4.59069 4.44930 FLUC EXTERN> 6.31200 6.48593 0.00000 2.59612 0.00000 FLUC PRESS> 0.00000 182.15498 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.67913314E-05 -8.67913314E-05 E AT STEP 0 : -398.93458 -398.93458 CORR. COEFFICIENT : -0.25055935 -0.25055935 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.00114 241.42014 -642.42128 292.39023 DYNA PROP> 20.80661 -397.66856 248.09777 3.33259 -175.92212 DYNA INTERN> 86.13041 113.60936 0.00000 34.86832 40.74464 DYNA EXTERN> -175.32396 -480.62160 0.00000 -261.82845 0.00000 DYNA PRESS> 0.00000 117.28141 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 -401.04627 243.71620 -644.76247 295.17105 DYNA PROP> 20.52468 -398.93538 250.37822 2.11089 269.33907 DYNA INTERN> 94.90163 107.12223 0.00000 36.56236 42.12942 DYNA EXTERN> -176.96917 -484.89172 0.00000 -263.61723 0.00000 DYNA PRESS> 0.00000 -179.55938 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 -401.60085 261.61614 -663.21699 316.85013 DYNA PROP> 19.90722 -398.78465 267.75370 2.81619 -33.42250 DYNA INTERN> 71.52531 106.83673 0.00000 36.80496 33.59375 DYNA EXTERN> -171.78804 -485.12664 0.00000 -255.06306 0.00000 DYNA PRESS> 0.00000 22.28167 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.60085 261.61614 -663.21699 316.85013 DYNA PROP> 19.90722 -399.14176 267.75370 2.45909 -33.42250 DYNA INTERN> 71.52531 106.83673 0.00000 36.80496 33.59375 DYNA EXTERN> -171.78804 -485.12664 0.00000 -255.06306 0.00000 DYNA PRESS> 0.00000 22.28167 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 -400.80905 242.51663 -643.32567 293.71821 DYNA PROP> 21.00576 -398.79664 249.56828 2.01240 553.54656 DYNA INTERN> 77.41312 110.83769 0.00000 38.39570 40.03969 DYNA EXTERN> -165.89424 -485.51469 0.00000 -258.60294 0.00000 DYNA PRESS> 0.00000 -369.03104 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 -401.10415 252.88475 -653.98890 306.27532 DYNA PROP> 20.00407 -398.78456 259.35025 2.31958 833.13275 DYNA INTERN> 77.95414 114.67472 0.00000 32.37066 33.36812 DYNA EXTERN> -175.88572 -474.43069 0.00000 -262.04012 0.00000 DYNA PRESS> 0.00000 -555.42183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.10415 252.88475 -653.98890 306.27532 DYNA PROP> 20.00407 -398.90387 259.35025 2.20028 833.13275 DYNA INTERN> 77.95414 114.67472 0.00000 32.37066 33.36812 DYNA EXTERN> -175.88572 -474.43069 0.00000 -262.04012 0.00000 DYNA PRESS> 0.00000 -555.42183 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 -400.86077 232.82753 -633.68830 281.98350 DYNA PROP> 20.41668 -398.74116 239.63955 2.11961 155.07315 DYNA INTERN> 76.28930 125.01146 0.00000 36.47667 36.23449 DYNA EXTERN> -158.69324 -489.97980 0.00000 -259.02719 0.00000 DYNA PRESS> 0.00000 -103.38210 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 -400.58701 244.37803 -644.96504 295.97260 DYNA PROP> 21.06459 -398.78310 251.55575 1.80391 760.76538 DYNA INTERN> 90.13870 118.04179 0.00000 28.86285 35.79315 DYNA EXTERN> -177.70958 -480.29622 0.00000 -259.79573 0.00000 DYNA PRESS> 0.00000 -507.17692 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> 1201600 2403.20000 -400.58701 244.37803 -644.96504 295.97260 DYNA PROP> 21.06459 -396.81168 251.55575 3.77533 760.76538 DYNA INTERN> 90.13870 118.04179 0.00000 28.86285 35.79315 DYNA EXTERN> -177.70958 -480.29622 0.00000 -259.79573 0.00000 DYNA PRESS> 0.00000 -507.17692 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 -401.59636 249.95263 -651.54899 302.72415 DYNA PROP> 20.25186 -398.88850 256.30825 2.70786 360.58356 DYNA INTERN> 73.36448 122.32683 0.00000 30.58054 35.19033 DYNA EXTERN> -175.69746 -477.90086 0.00000 -259.41285 0.00000 DYNA PRESS> 0.00000 -240.38904 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 -401.14764 241.72765 -642.87529 292.76266 DYNA PROP> 20.65752 -398.94619 248.53778 2.20146 141.62195 DYNA INTERN> 80.11761 110.22385 0.00000 30.78170 35.01234 DYNA EXTERN> -161.66633 -478.66496 0.00000 -258.67950 0.00000 DYNA PRESS> 0.00000 -94.41464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.14764 241.72765 -642.87529 292.76266 DYNA PROP> 20.65752 -399.85888 248.53778 1.28877 141.62195 DYNA INTERN> 80.11761 110.22385 0.00000 30.78170 35.01234 DYNA EXTERN> -161.66633 -478.66496 0.00000 -258.67950 0.00000 DYNA PRESS> 0.00000 -94.41464 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 -401.50162 255.98678 -657.48840 310.03227 DYNA PROP> 20.40181 -398.90896 262.47413 2.59266 474.80082 DYNA INTERN> 84.35892 99.72714 0.00000 32.49344 33.14553 DYNA EXTERN> -180.15476 -460.53804 0.00000 -266.52063 0.00000 DYNA PRESS> 0.00000 -316.53388 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 -400.89228 239.63502 -640.52730 290.22822 DYNA PROP> 21.60945 -398.85707 246.61912 2.03521 58.46978 DYNA INTERN> 87.37807 105.14517 0.00000 33.35698 39.33254 DYNA EXTERN> -161.10162 -479.84465 0.00000 -264.79380 0.00000 DYNA PRESS> 0.00000 -38.97985 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.09133 246.95971 -648.05104 299.09935 AVER PROP> 20.64116 -398.85368 253.67453 2.23764 258.41205 AVER INTERN> 79.83967 110.67232 0.00000 34.20969 36.53794 AVER EXTERN> -171.38106 -477.40475 0.00000 -260.52486 0.00000 AVER PRESS> 0.00000 -172.27470 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2404.00000 0.31412 8.34444 8.52282 10.10617 FLUC PROP> 0.53137 0.09046 8.15448 0.32908 254.64185 FLUC INTERN> 6.10944 6.95269 0.00000 4.95508 4.56146 FLUC EXTERN> 6.01726 7.03259 0.00000 2.98862 0.00000 FLUC PRESS> 0.00000 169.76124 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63425036E-05 -1.63425036E-05 E AT STEP 0 : -398.84550 -398.84550 CORR. COEFFICIENT : -5.21503222E-02 -5.21503222E-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> 1202000 2404.00000 -400.89228 239.63502 -640.52730 290.22822 DYNA PROP> 21.60945 -398.92537 246.61912 1.96691 58.46978 DYNA INTERN> 87.37807 105.14517 0.00000 33.35698 39.33254 DYNA EXTERN> -161.10162 -479.84465 0.00000 -264.79380 0.00000 DYNA PRESS> 0.00000 -38.97985 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 -401.44270 259.08005 -660.52275 313.77861 DYNA PROP> 19.88124 -398.74320 265.31103 2.69950 60.91738 DYNA INTERN> 72.23624 108.55967 0.00000 29.97225 32.06639 DYNA EXTERN> -170.26687 -470.62363 0.00000 -262.46680 0.00000 DYNA PRESS> 0.00000 -40.61158 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 -401.38803 256.05951 -657.44755 310.12036 DYNA PROP> 20.06424 -398.78787 262.53167 2.60017 429.90484 DYNA INTERN> 80.61488 112.66435 0.00000 34.00141 35.26193 DYNA EXTERN> -177.17483 -483.81748 0.00000 -258.99781 0.00000 DYNA PRESS> 0.00000 -286.60322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.38803 256.05951 -657.44755 310.12036 DYNA PROP> 20.06424 -400.29648 262.53167 1.09156 429.90484 DYNA INTERN> 80.61488 112.66435 0.00000 34.00141 35.26193 DYNA EXTERN> -177.17483 -483.81748 0.00000 -258.99781 0.00000 DYNA PRESS> 0.00000 -286.60322 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 -400.65664 230.92765 -631.58429 279.68250 DYNA PROP> 21.20810 -398.77470 238.27709 1.88194 -51.26753 DYNA INTERN> 79.64197 113.48524 0.00000 29.12975 40.74031 DYNA EXTERN> -161.12623 -473.17003 0.00000 -260.28530 0.00000 DYNA PRESS> 0.00000 34.17835 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 -401.64167 253.99517 -655.63683 307.62017 DYNA PROP> 20.49159 -398.71581 260.69441 2.92586 257.43875 DYNA INTERN> 77.88496 111.84268 0.00000 39.90147 35.78438 DYNA EXTERN> -188.59673 -470.27328 0.00000 -262.18032 0.00000 DYNA PRESS> 0.00000 -171.62583 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.64167 253.99517 -655.63683 307.62017 DYNA PROP> 20.49159 -396.73201 260.69441 4.90966 257.43875 DYNA INTERN> 77.88496 111.84268 0.00000 39.90147 35.78438 DYNA EXTERN> -188.59673 -470.27328 0.00000 -262.18032 0.00000 DYNA PRESS> 0.00000 -171.62583 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 -401.03213 248.10614 -649.13827 300.48782 DYNA PROP> 21.27661 -398.94021 255.40131 2.09193 173.62419 DYNA INTERN> 85.09301 104.90172 0.00000 38.62809 34.07124 DYNA EXTERN> -163.61741 -487.87953 0.00000 -260.33539 0.00000 DYNA PRESS> 0.00000 -115.74946 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 -401.30333 247.75118 -649.05451 300.05792 DYNA PROP> 20.77351 -398.70420 254.59070 2.59914 292.79584 DYNA INTERN> 78.46898 108.21031 0.00000 43.85077 36.18937 DYNA EXTERN> -169.09732 -483.72517 0.00000 -262.95145 0.00000 DYNA PRESS> 0.00000 -195.19723 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30333 247.75118 -649.05451 300.05792 DYNA PROP> 20.77351 -399.23666 254.59070 2.06667 292.79584 DYNA INTERN> 78.46898 108.21031 0.00000 43.85077 36.18937 DYNA EXTERN> -169.09732 -483.72517 0.00000 -262.95145 0.00000 DYNA PRESS> 0.00000 -195.19723 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 -401.09550 253.02428 -654.11978 306.44430 DYNA PROP> 21.27301 -398.59289 260.06940 2.50261 376.83044 DYNA INTERN> 72.78984 121.85255 0.00000 36.71152 26.50551 DYNA EXTERN> -158.58853 -494.15047 0.00000 -259.24020 0.00000 DYNA PRESS> 0.00000 -251.22029 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 -401.01726 247.05440 -648.07166 299.21403 DYNA PROP> 21.88280 -398.77347 254.26863 2.24379 -60.09606 DYNA INTERN> 79.60123 111.07335 0.00000 32.60192 36.00247 DYNA EXTERN> -172.52421 -470.76289 0.00000 -264.06353 0.00000 DYNA PRESS> 0.00000 40.06404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.01726 247.05440 -648.07166 299.21403 DYNA PROP> 21.88280 -398.49479 254.26863 2.52248 -60.09606 DYNA INTERN> 79.60123 111.07335 0.00000 32.60192 36.00247 DYNA EXTERN> -172.52421 -470.76289 0.00000 -264.06353 0.00000 DYNA PRESS> 0.00000 40.06404 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 -401.14999 257.42935 -658.57934 311.77940 DYNA PROP> 21.76180 -398.87990 264.80583 2.27009 110.30996 DYNA INTERN> 83.64120 102.08598 0.00000 30.11754 43.02543 DYNA EXTERN> -178.01779 -477.32368 0.00000 -262.10802 0.00000 DYNA PRESS> 0.00000 -73.53997 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 -400.89174 234.36966 -635.26140 283.85121 DYNA PROP> 21.74725 -398.92088 241.77825 1.97087 381.28873 DYNA INTERN> 86.73247 106.01036 0.00000 39.38045 34.69654 DYNA EXTERN> -169.14377 -468.39775 0.00000 -264.53971 0.00000 DYNA PRESS> 0.00000 -254.19249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.09271 246.39947 -647.49219 298.42083 AVER PROP> 21.21537 -398.75309 253.41856 2.33962 234.58144 AVER INTERN> 81.37056 111.48905 0.00000 34.80780 35.63938 AVER EXTERN> -170.55355 -478.82658 0.00000 -261.41885 0.00000 AVER PRESS> 0.00000 -156.38763 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2406.00000 0.38949 8.68748 8.94471 10.52163 FLUC PROP> 0.70133 0.09454 8.46672 0.41407 261.10385 FLUC INTERN> 6.29832 7.13386 0.00000 4.99040 4.25585 FLUC EXTERN> 7.29281 7.42784 0.00000 2.12494 0.00000 FLUC PRESS> 0.00000 174.06923 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.43336083E-05 1.43336083E-05 E AT STEP 0 : -398.76027 -398.76027 CORR. COEFFICIENT : 4.37686036E-02 4.37686036E-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> 1203000 2406.00000 -400.89174 234.36966 -635.26140 283.85121 DYNA PROP> 21.74725 -398.58916 241.77825 2.30258 381.28873 DYNA INTERN> 86.73247 106.01036 0.00000 39.38045 34.69654 DYNA EXTERN> -169.14377 -468.39775 0.00000 -264.53971 0.00000 DYNA PRESS> 0.00000 -254.19249 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 -401.92906 249.12444 -651.05350 301.72111 DYNA PROP> 20.38355 -398.96775 255.74169 2.96131 393.71400 DYNA INTERN> 77.16585 112.39709 0.00000 33.47340 33.89013 DYNA EXTERN> -174.79381 -465.43146 0.00000 -267.75470 0.00000 DYNA PRESS> 0.00000 -262.47600 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 -401.59925 245.94604 -647.54528 297.87166 DYNA PROP> 21.24777 -399.07409 252.74225 2.52516 -85.53474 DYNA INTERN> 76.64913 113.80322 0.00000 36.04343 40.44913 DYNA EXTERN> -177.79619 -469.69556 0.00000 -266.99845 0.00000 DYNA PRESS> 0.00000 57.02316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.59925 245.94604 -647.54528 297.87166 DYNA PROP> 21.24777 -396.90859 252.74225 4.69066 -85.53474 DYNA INTERN> 76.64913 113.80322 0.00000 36.04343 40.44913 DYNA EXTERN> -177.79619 -469.69556 0.00000 -266.99845 0.00000 DYNA PRESS> 0.00000 57.02316 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 -401.57009 248.38203 -649.95212 300.82195 DYNA PROP> 20.96502 -398.92282 254.86450 2.64727 645.12261 DYNA INTERN> 84.26838 109.92328 0.00000 30.70970 34.15843 DYNA EXTERN> -171.36051 -471.52549 0.00000 -266.12591 0.00000 DYNA PRESS> 0.00000 -430.08174 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 -401.22167 241.37887 -642.60054 292.34025 DYNA PROP> 20.99863 -398.98616 248.17779 2.23551 177.12566 DYNA INTERN> 76.37082 107.15203 0.00000 31.03757 36.56331 DYNA EXTERN> -169.82911 -455.69197 0.00000 -268.20318 0.00000 DYNA PRESS> 0.00000 -118.08377 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> 1203400 2406.80000 -401.22167 241.37887 -642.60054 292.34025 DYNA PROP> 20.99863 -397.79079 248.17779 3.43088 177.12566 DYNA INTERN> 76.37082 107.15203 0.00000 31.03757 36.56331 DYNA EXTERN> -169.82911 -455.69197 0.00000 -268.20318 0.00000 DYNA PRESS> 0.00000 -118.08377 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 -401.16528 242.73567 -643.90095 293.98350 DYNA PROP> 20.87853 -398.97292 249.43885 2.19235 83.93544 DYNA INTERN> 80.40003 107.93210 0.00000 32.12597 36.22743 DYNA EXTERN> -166.65222 -466.52598 0.00000 -267.40828 0.00000 DYNA PRESS> 0.00000 -55.95696 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 -400.65769 244.10890 -644.76659 295.64666 DYNA PROP> 21.76053 -399.06137 251.20735 1.59632 107.83633 DYNA INTERN> 79.31753 97.62460 0.00000 36.26705 45.98654 DYNA EXTERN> -169.10523 -467.98483 0.00000 -266.87224 0.00000 DYNA PRESS> 0.00000 -71.89089 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.65769 244.10890 -644.76659 295.64666 DYNA PROP> 21.76053 -400.89560 251.20735 -0.23791 107.83633 DYNA INTERN> 79.31753 97.62460 0.00000 36.26705 45.98654 DYNA EXTERN> -169.10523 -467.98483 0.00000 -266.87224 0.00000 DYNA PRESS> 0.00000 -71.89089 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 -400.88585 238.86188 -639.74773 289.29185 DYNA PROP> 20.99533 -398.99766 245.88201 1.88819 268.82274 DYNA INTERN> 80.09369 104.23412 0.00000 41.86899 35.31994 DYNA EXTERN> -170.17352 -461.96670 0.00000 -269.12425 0.00000 DYNA PRESS> 0.00000 -179.21516 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 -400.93826 252.61306 -653.55132 305.94627 DYNA PROP> 21.23696 -398.90671 259.39524 2.03155 -57.05314 DYNA INTERN> 81.62684 108.14595 0.00000 31.98874 33.99121 DYNA EXTERN> -167.88404 -475.95510 0.00000 -265.46491 0.00000 DYNA PRESS> 0.00000 38.03542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.93826 252.61306 -653.55132 305.94627 DYNA PROP> 21.23696 -400.67162 259.39524 0.26664 -57.05314 DYNA INTERN> 81.62684 108.14595 0.00000 31.98874 33.99121 DYNA EXTERN> -167.88404 -475.95510 0.00000 -265.46491 0.00000 DYNA PRESS> 0.00000 38.03542 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 -400.92102 240.47823 -641.39925 291.24946 DYNA PROP> 21.02435 -398.77921 247.34936 2.14182 142.64097 DYNA INTERN> 77.21831 123.00835 0.00000 33.94078 39.55971 DYNA EXTERN> -181.01202 -470.29518 0.00000 -263.81919 0.00000 DYNA PRESS> 0.00000 -95.09398 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 -400.54943 235.80049 -636.34993 285.58413 DYNA PROP> 22.10014 -398.97641 243.37089 1.57302 -304.71809 DYNA INTERN> 89.91753 112.88898 0.00000 29.90645 36.39218 DYNA EXTERN> -160.99788 -480.08638 0.00000 -264.37081 0.00000 DYNA PRESS> 0.00000 203.14540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.22036 243.08631 -644.30667 294.40818 AVER PROP> 21.02086 -398.95027 249.89617 2.27009 250.74117 AVER INTERN> 80.57192 109.59719 0.00000 31.34031 37.98205 AVER EXTERN> -166.17261 -470.78007 0.00000 -266.84545 0.00000 AVER PRESS> 0.00000 -167.16078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2408.00000 0.39618 8.59760 8.82031 10.41278 FLUC PROP> 0.67505 0.08490 8.35595 0.42001 272.54311 FLUC INTERN> 6.29928 7.36847 0.00000 3.43548 4.11324 FLUC EXTERN> 6.27319 6.44883 0.00000 2.03543 0.00000 FLUC PRESS> 0.00000 181.69541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42665051E-04 1.42665051E-04 E AT STEP 0 : -399.02168 -399.02168 CORR. COEFFICIENT : 0.48507970 0.48507970 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.54943 235.80049 -636.34993 285.58413 DYNA PROP> 22.10014 -397.27700 243.37089 3.27243 -304.71809 DYNA INTERN> 89.91753 112.88898 0.00000 29.90645 36.39218 DYNA EXTERN> -160.99788 -480.08638 0.00000 -264.37081 0.00000 DYNA PRESS> 0.00000 203.14540 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 -401.31859 248.98173 -650.30032 301.54827 DYNA PROP> 20.64359 -399.05829 255.84462 2.26030 750.23402 DYNA INTERN> 81.67486 123.43889 0.00000 27.89431 31.49627 DYNA EXTERN> -176.48138 -469.26991 0.00000 -269.05335 0.00000 DYNA PRESS> 0.00000 -500.15602 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 -401.76559 260.44477 -662.21037 315.43146 DYNA PROP> 20.14186 -399.06241 266.80804 2.70318 327.52695 DYNA INTERN> 78.94579 116.42592 0.00000 32.62655 26.86308 DYNA EXTERN> -171.89276 -480.80453 0.00000 -264.37442 0.00000 DYNA PRESS> 0.00000 -218.35130 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.76559 260.44477 -662.21037 315.43146 DYNA PROP> 20.14186 -398.62710 266.80804 3.13849 327.52695 DYNA INTERN> 78.94579 116.42592 0.00000 32.62655 26.86308 DYNA EXTERN> -171.89276 -480.80453 0.00000 -264.37442 0.00000 DYNA PRESS> 0.00000 -218.35130 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 -401.91706 244.74741 -646.66447 296.41997 DYNA PROP> 19.98169 -399.09010 251.01092 2.82696 187.27161 DYNA INTERN> 79.81119 110.14489 0.00000 36.77110 38.45139 DYNA EXTERN> -168.54451 -476.05429 0.00000 -267.24425 0.00000 DYNA PRESS> 0.00000 -124.84774 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 -401.46411 250.91109 -652.37520 303.88496 DYNA PROP> 20.20143 -398.94738 257.62385 2.51673 218.03947 DYNA INTERN> 69.50243 120.73031 0.00000 30.98543 34.44218 DYNA EXTERN> -165.69104 -476.62208 0.00000 -265.72243 0.00000 DYNA PRESS> 0.00000 -145.35965 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.46411 250.91109 -652.37520 303.88496 DYNA PROP> 20.20143 -399.34322 257.62385 2.12089 218.03947 DYNA INTERN> 69.50243 120.73031 0.00000 30.98543 34.44218 DYNA EXTERN> -165.69104 -476.62208 0.00000 -265.72243 0.00000 DYNA PRESS> 0.00000 -145.35965 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 -400.78275 246.63456 -647.41731 298.70555 DYNA PROP> 21.58312 -398.94403 253.88375 1.83872 44.97283 DYNA INTERN> 80.89187 110.76333 0.00000 38.90850 36.99694 DYNA EXTERN> -165.12913 -487.16415 0.00000 -262.68467 0.00000 DYNA PRESS> 0.00000 -29.98189 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 -401.35735 240.77371 -642.13106 291.60732 DYNA PROP> 20.57901 -398.86943 247.49110 2.48792 330.98236 DYNA INTERN> 82.16409 117.16444 0.00000 37.53298 30.89388 DYNA EXTERN> -170.46878 -476.39673 0.00000 -263.02094 0.00000 DYNA PRESS> 0.00000 -220.65491 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.35735 240.77371 -642.13106 291.60732 DYNA PROP> 20.57901 -399.61867 247.49110 1.73868 330.98236 DYNA INTERN> 82.16409 117.16444 0.00000 37.53298 30.89388 DYNA EXTERN> -170.46878 -476.39673 0.00000 -263.02094 0.00000 DYNA PRESS> 0.00000 -220.65491 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 -400.83766 239.18841 -640.02606 289.68732 DYNA PROP> 21.59770 -398.81909 246.40137 2.01857 190.61042 DYNA INTERN> 80.03606 122.25804 0.00000 36.79576 35.16479 DYNA EXTERN> -179.80429 -470.48601 0.00000 -263.99041 0.00000 DYNA PRESS> 0.00000 -127.07361 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 -400.97894 244.84617 -645.82512 296.53959 DYNA PROP> 21.54015 -398.92251 252.16543 2.05643 616.13610 DYNA INTERN> 82.65570 114.58033 0.00000 34.31586 39.87663 DYNA EXTERN> -176.28449 -481.12244 0.00000 -259.84670 0.00000 DYNA PRESS> 0.00000 -410.75740 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97894 244.84617 -645.82512 296.53959 DYNA PROP> 21.54015 -400.03657 252.16543 0.94238 616.13610 DYNA INTERN> 82.65570 114.58033 0.00000 34.31586 39.87663 DYNA EXTERN> -176.28449 -481.12244 0.00000 -259.84670 0.00000 DYNA PRESS> 0.00000 -410.75740 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 -401.01851 244.99412 -646.01263 296.71877 DYNA PROP> 21.39765 -399.06655 252.26010 1.95196 -50.46585 DYNA INTERN> 72.55446 124.30586 0.00000 38.05179 33.26986 DYNA EXTERN> -173.45567 -477.58837 0.00000 -263.15057 0.00000 DYNA PRESS> 0.00000 33.64390 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 -400.58645 238.03182 -638.61826 288.28654 DYNA PROP> 22.02977 -398.88988 245.52764 1.69657 394.39432 DYNA INTERN> 86.12175 105.25145 0.00000 35.46684 40.62880 DYNA EXTERN> -150.96245 -491.10452 0.00000 -264.02013 0.00000 DYNA PRESS> 0.00000 -262.92955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.25781 247.18147 -648.43928 299.36793 AVER PROP> 21.03236 -398.96216 254.06786 2.29565 245.79694 AVER INTERN> 79.58278 112.67385 0.00000 34.95698 36.40236 AVER EXTERN> -168.80157 -479.24315 0.00000 -264.01054 0.00000 AVER PRESS> 0.00000 -163.86463 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2410.00000 0.33858 8.19009 8.40216 9.91923 FLUC PROP> 0.55663 0.12175 7.99768 0.35375 292.99293 FLUC INTERN> 5.76937 7.63813 0.00000 3.64687 3.87802 FLUC EXTERN> 7.30731 5.38699 0.00000 2.67711 0.00000 FLUC PRESS> 0.00000 195.32862 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.79950343E-04 2.79950343E-04 E AT STEP 0 : -399.10228 -399.10228 CORR. COEFFICIENT : 0.66379784 0.66379784 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.58645 238.03182 -638.61826 288.28654 DYNA PROP> 22.02977 -396.89967 245.52764 3.68678 394.39432 DYNA INTERN> 86.12175 105.25145 0.00000 35.46684 40.62880 DYNA EXTERN> -150.96245 -491.10452 0.00000 -264.02013 0.00000 DYNA PRESS> 0.00000 -262.92955 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 -401.36579 247.79427 -649.16007 300.11011 DYNA PROP> 20.28668 -398.69752 254.24518 2.66828 498.66824 DYNA INTERN> 85.63256 101.24603 0.00000 39.03223 38.30137 DYNA EXTERN> -171.63698 -474.01936 0.00000 -267.71593 0.00000 DYNA PRESS> 0.00000 -332.44549 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 -401.01545 241.10338 -642.11883 292.00660 DYNA PROP> 21.33912 -398.90289 248.17616 2.11256 110.46665 DYNA INTERN> 87.68912 100.77949 0.00000 33.46540 35.02035 DYNA EXTERN> -165.42838 -463.84951 0.00000 -269.79530 0.00000 DYNA PRESS> 0.00000 -73.64443 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> 1205200 2410.40000 -401.01545 241.10338 -642.11883 292.00660 DYNA PROP> 21.33912 -400.40120 248.17616 0.61425 110.46665 DYNA INTERN> 87.68912 100.77949 0.00000 33.46540 35.02035 DYNA EXTERN> -165.42838 -463.84951 0.00000 -269.79530 0.00000 DYNA PRESS> 0.00000 -73.64443 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 -401.45372 256.59728 -658.05099 310.77166 DYNA PROP> 20.33096 -398.72939 263.05871 2.72432 394.24205 DYNA INTERN> 80.65528 98.82129 0.00000 38.44495 29.79330 DYNA EXTERN> -163.78537 -478.83653 0.00000 -263.14391 0.00000 DYNA PRESS> 0.00000 -262.82803 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 -401.53368 253.26131 -654.79499 306.73138 DYNA PROP> 20.04797 -398.94525 259.77375 2.58844 255.28183 DYNA INTERN> 74.05980 118.02878 0.00000 33.26506 34.78987 DYNA EXTERN> -173.99251 -469.76818 0.00000 -271.17783 0.00000 DYNA PRESS> 0.00000 -170.18789 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> 1205400 2410.80000 -401.53368 253.26131 -654.79499 306.73138 DYNA PROP> 20.04797 -399.43622 259.77375 2.09747 255.28183 DYNA INTERN> 74.05980 118.02878 0.00000 33.26506 34.78987 DYNA EXTERN> -173.99251 -469.76818 0.00000 -271.17783 0.00000 DYNA PRESS> 0.00000 -170.18789 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 -400.92153 250.31621 -651.23775 303.16450 DYNA PROP> 21.32659 -398.89181 257.28835 2.02973 37.60487 DYNA INTERN> 74.41886 109.40432 0.00000 37.70727 34.31450 DYNA EXTERN> -165.48450 -469.59003 0.00000 -272.00816 0.00000 DYNA PRESS> 0.00000 -25.06992 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 -401.52780 237.18744 -638.71524 287.26389 DYNA PROP> 20.13380 -399.02196 243.66957 2.50584 582.75082 DYNA INTERN> 82.68119 100.40251 0.00000 39.17461 35.97727 DYNA EXTERN> -158.01025 -467.84710 0.00000 -271.09346 0.00000 DYNA PRESS> 0.00000 -388.50055 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.52780 237.18744 -638.71524 287.26389 DYNA PROP> 20.13380 -397.49658 243.66957 4.03122 582.75082 DYNA INTERN> 82.68119 100.40251 0.00000 39.17461 35.97727 DYNA EXTERN> -158.01025 -467.84710 0.00000 -271.09346 0.00000 DYNA PRESS> 0.00000 -388.50055 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 -400.88939 227.57750 -628.46689 275.62505 DYNA PROP> 21.01218 -398.97025 234.57908 1.91914 448.34345 DYNA INTERN> 79.17101 117.85699 0.00000 38.37331 46.64475 DYNA EXTERN> -177.94245 -463.53756 0.00000 -269.03294 0.00000 DYNA PRESS> 0.00000 -298.89563 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 -401.21553 257.30455 -658.52008 311.62825 DYNA PROP> 20.52701 -398.93158 263.88354 2.28395 -215.95565 DYNA INTERN> 74.89677 110.95220 0.00000 36.44180 31.38953 DYNA EXTERN> -161.09921 -487.99460 0.00000 -263.10656 0.00000 DYNA PRESS> 0.00000 143.97043 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.21553 257.30455 -658.52008 311.62825 DYNA PROP> 20.52701 -399.16507 263.88354 2.05046 -215.95565 DYNA INTERN> 74.89677 110.95220 0.00000 36.44180 31.38953 DYNA EXTERN> -161.09921 -487.99460 0.00000 -263.10656 0.00000 DYNA PRESS> 0.00000 143.97043 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 -401.10375 253.52491 -654.62865 307.05063 DYNA PROP> 20.21283 -398.72732 259.93271 2.37643 374.66565 DYNA INTERN> 87.82014 116.31794 0.00000 25.07596 38.26442 DYNA EXTERN> -175.80633 -479.54201 0.00000 -266.75877 0.00000 DYNA PRESS> 0.00000 -249.77710 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 -401.90229 255.83220 -657.73449 309.84506 DYNA PROP> 19.80993 -398.81769 261.77065 3.08460 251.28042 DYNA INTERN> 67.13974 110.64278 0.00000 40.95310 34.41785 DYNA EXTERN> -170.71316 -470.22292 0.00000 -269.95189 0.00000 DYNA PRESS> 0.00000 -167.52028 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.15331 245.73165 -646.88496 297.61201 AVER PROP> 20.75479 -398.90053 252.48839 2.25278 265.41485 AVER INTERN> 80.12195 110.89697 0.00000 35.74302 36.25497 AVER EXTERN> -168.26585 -473.17810 0.00000 -268.45791 0.00000 AVER PRESS> 0.00000 -176.94323 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2412.00000 0.35462 8.61566 8.81926 10.43465 FLUC PROP> 0.59670 0.09243 8.40074 0.37405 278.70620 FLUC INTERN> 5.92583 7.05652 0.00000 3.99892 4.06333 FLUC EXTERN> 6.79847 7.02361 0.00000 2.59208 0.00000 FLUC PRESS> 0.00000 185.80413 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.02382470E-05 -6.02382470E-05 E AT STEP 0 : -398.87038 -398.87038 CORR. COEFFICIENT : -0.18813280 -0.18813280 VELOCITIES HAVE BEEN SCALED - 0.99232 OLD TEMPERATURE - 309.8451 NEW TEMPERATURE - 305.1054 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.2822862 VELOCITY : 1.18996924E-14 -1.23116701E-14 -9.36767531E-03 ANGULAR MOMENTUM : 53.097761 -44.516431 -7.92448834E-11 KINETIC ENERGY : 0.15432151 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.97479 251.75971 -657.73449 304.91275 DYNA PROP> 19.80993 -403.99706 257.69713 1.97773 250.80555 DYNA INTERN> 67.13974 110.64278 0.00000 40.95310 34.41785 DYNA EXTERN> -170.71316 -470.22292 0.00000 -269.95189 0.00000 DYNA PRESS> 0.00000 -167.20370 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 -405.75391 264.46124 -670.21515 320.29590 DYNA PROP> 20.50119 -403.08663 270.68552 2.66728 197.10071 DYNA INTERN> 73.07490 96.04212 0.00000 35.54487 32.26588 DYNA EXTERN> -157.24169 -483.69369 0.00000 -266.20753 0.00000 DYNA PRESS> 0.00000 -131.40048 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 -404.81150 240.86254 -645.67404 291.71490 DYNA PROP> 21.36243 -402.88164 247.90537 1.92986 -4.46786 DYNA INTERN> 88.80661 104.65813 0.00000 36.06097 39.70393 DYNA EXTERN> -176.51286 -476.52821 0.00000 -261.86261 0.00000 DYNA PRESS> 0.00000 2.97857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.81150 240.86254 -645.67404 291.71490 DYNA PROP> 21.36243 -400.93300 247.90537 3.87850 -4.46786 DYNA INTERN> 88.80661 104.65813 0.00000 36.06097 39.70393 DYNA EXTERN> -176.51286 -476.52821 0.00000 -261.86261 0.00000 DYNA PRESS> 0.00000 2.97857 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 -405.99640 267.24049 -673.23688 323.66193 DYNA PROP> 19.72157 -402.98780 273.13786 3.00860 458.09445 DYNA INTERN> 79.99019 90.52864 0.00000 30.16566 43.41522 DYNA EXTERN> -174.37084 -475.95046 0.00000 -267.01529 0.00000 DYNA PRESS> 0.00000 -305.39630 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 -405.52836 244.68497 -650.21334 296.34436 DYNA PROP> 20.77251 -403.40198 251.32829 2.12638 -42.01874 DYNA INTERN> 88.42825 101.72597 0.00000 46.68774 35.63774 DYNA EXTERN> -176.62157 -474.91213 0.00000 -271.15933 0.00000 DYNA PRESS> 0.00000 28.01250 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.52836 244.68497 -650.21334 296.34436 DYNA PROP> 20.77251 -403.73797 251.32829 1.79039 -42.01874 DYNA INTERN> 88.42825 101.72597 0.00000 46.68774 35.63774 DYNA EXTERN> -176.62157 -474.91213 0.00000 -271.15933 0.00000 DYNA PRESS> 0.00000 28.01250 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 -405.88389 253.68753 -659.57142 307.24758 DYNA PROP> 20.80222 -403.49987 260.23698 2.38402 387.38623 DYNA INTERN> 75.87471 101.89761 0.00000 35.36038 44.27383 DYNA EXTERN> -170.66414 -478.91600 0.00000 -267.39779 0.00000 DYNA PRESS> 0.00000 -258.25749 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 -405.56153 239.47545 -645.03698 290.03497 DYNA PROP> 21.49058 -403.57152 246.45546 1.99000 677.84844 DYNA INTERN> 91.83053 107.40075 0.00000 36.62206 35.53072 DYNA EXTERN> -166.27274 -483.02615 0.00000 -267.12215 0.00000 DYNA PRESS> 0.00000 -451.89896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.56153 239.47545 -645.03698 290.03497 DYNA PROP> 21.49058 -404.39994 246.45546 1.16158 677.84844 DYNA INTERN> 91.83053 107.40075 0.00000 36.62206 35.53072 DYNA EXTERN> -166.27274 -483.02615 0.00000 -267.12215 0.00000 DYNA PRESS> 0.00000 -451.89896 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 -405.59087 252.22312 -657.81399 305.47401 DYNA PROP> 20.47968 -403.34819 258.78740 2.24268 226.73542 DYNA INTERN> 74.95209 108.59554 0.00000 35.75565 30.88078 DYNA EXTERN> -166.79696 -474.85395 0.00000 -266.34715 0.00000 DYNA PRESS> 0.00000 -151.15695 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 -405.29548 240.11747 -645.41294 290.81253 DYNA PROP> 20.62667 -403.20037 246.90666 2.09510 116.88402 DYNA INTERN> 80.66925 112.86237 0.00000 37.67079 41.41281 DYNA EXTERN> -167.65627 -484.15662 0.00000 -266.21527 0.00000 DYNA PRESS> 0.00000 -77.92268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.29548 240.11747 -645.41294 290.81253 DYNA PROP> 20.62667 -404.88097 246.90666 0.41450 116.88402 DYNA INTERN> 80.66925 112.86237 0.00000 37.67079 41.41281 DYNA EXTERN> -167.65627 -484.15662 0.00000 -266.21527 0.00000 DYNA PRESS> 0.00000 -77.92268 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 -405.68712 247.47863 -653.16575 299.72782 DYNA PROP> 20.20557 -403.15903 254.04322 2.52809 301.84343 DYNA INTERN> 79.17392 125.59195 0.00000 34.81666 27.05870 DYNA EXTERN> -179.43385 -478.65033 0.00000 -261.72279 0.00000 DYNA PRESS> 0.00000 -201.22895 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 -405.62476 251.74555 -657.37031 304.89560 DYNA PROP> 21.15470 -403.12642 258.53583 2.49834 161.17154 DYNA INTERN> 74.95943 107.46285 0.00000 28.27431 31.45435 DYNA EXTERN> -161.38703 -475.96365 0.00000 -262.17057 0.00000 DYNA PRESS> 0.00000 -107.44770 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.44456 244.07092 -649.51548 295.60066 AVER PROP> 20.78049 -403.21509 250.76003 2.22947 245.43517 AVER INTERN> 81.15929 110.42429 0.00000 36.91615 36.64636 AVER EXTERN> -171.48077 -477.04396 0.00000 -266.13684 0.00000 AVER PRESS> 0.00000 -163.62345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2414.00000 0.39911 8.43657 8.65836 10.21775 FLUC PROP> 0.58957 0.20900 8.22942 0.37442 257.29058 FLUC INTERN> 6.50840 7.06898 0.00000 4.42688 4.40575 FLUC EXTERN> 7.18977 7.67708 0.00000 3.29716 0.00000 FLUC PRESS> 0.00000 171.52705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.25990201E-04 -2.25990201E-04 E AT STEP 0 : -403.10199 -403.10199 CORR. COEFFICIENT : -0.31214134 -0.31214134 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.62476 251.74555 -657.37031 304.89560 DYNA PROP> 21.15470 -402.94579 258.53583 2.67898 161.17154 DYNA INTERN> 74.95943 107.46285 0.00000 28.27431 31.45435 DYNA EXTERN> -161.38703 -475.96365 0.00000 -262.17057 0.00000 DYNA PRESS> 0.00000 -107.44770 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 -405.51999 225.43736 -630.95735 273.03306 DYNA PROP> 21.14576 -403.13092 232.29183 2.38907 77.13333 DYNA INTERN> 79.39735 118.19471 0.00000 35.77188 44.01112 DYNA EXTERN> -162.69891 -476.94609 0.00000 -268.68741 0.00000 DYNA PRESS> 0.00000 -51.42222 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 -404.99203 242.07739 -647.06942 293.18624 DYNA PROP> 21.99203 -403.22976 249.49720 1.76227 590.83928 DYNA INTERN> 80.33947 112.90625 0.00000 25.93335 37.22700 DYNA EXTERN> -154.39770 -481.19662 0.00000 -267.88117 0.00000 DYNA PRESS> 0.00000 -393.89285 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.99203 242.07739 -647.06942 293.18624 DYNA PROP> 21.99203 -401.72284 249.49720 3.26919 590.83928 DYNA INTERN> 80.33947 112.90625 0.00000 25.93335 37.22700 DYNA EXTERN> -154.39770 -481.19662 0.00000 -267.88117 0.00000 DYNA PRESS> 0.00000 -393.89285 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 -406.30859 252.61637 -658.92496 305.95028 DYNA PROP> 19.85362 -403.00205 258.66652 3.30654 582.93690 DYNA INTERN> 80.16640 102.61880 0.00000 36.87880 29.94372 DYNA EXTERN> -176.52034 -463.56621 0.00000 -268.44613 0.00000 DYNA PRESS> 0.00000 -388.62460 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 -405.33653 239.87799 -645.21452 290.52249 DYNA PROP> 21.52893 -403.23960 247.02654 2.09692 639.56799 DYNA INTERN> 89.23281 102.29602 0.00000 35.91945 41.34377 DYNA EXTERN> -174.23267 -468.40335 0.00000 -271.37055 0.00000 DYNA PRESS> 0.00000 -426.37866 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.33653 239.87799 -645.21452 290.52249 DYNA PROP> 21.52893 -403.94483 247.02654 1.39170 639.56799 DYNA INTERN> 89.23281 102.29602 0.00000 35.91945 41.34377 DYNA EXTERN> -174.23267 -468.40335 0.00000 -271.37055 0.00000 DYNA PRESS> 0.00000 -426.37866 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 -406.05813 256.76847 -662.82660 310.97899 DYNA PROP> 19.95960 -403.02554 263.00372 3.03259 375.41325 DYNA INTERN> 74.90052 107.45601 0.00000 35.78866 35.52435 DYNA EXTERN> -175.80674 -471.60527 0.00000 -269.08413 0.00000 DYNA PRESS> 0.00000 -250.27550 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 -405.26678 240.05953 -645.32631 290.74236 DYNA PROP> 21.52041 -403.06029 247.00410 2.20650 286.71581 DYNA INTERN> 87.64949 99.81139 0.00000 35.90794 35.76548 DYNA EXTERN> -164.94154 -472.24918 0.00000 -267.26989 0.00000 DYNA PRESS> 0.00000 -191.14387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.26678 240.05953 -645.32631 290.74236 DYNA PROP> 21.52041 -402.53051 247.00410 2.73627 286.71581 DYNA INTERN> 87.64949 99.81139 0.00000 35.90794 35.76548 DYNA EXTERN> -164.94154 -472.24918 0.00000 -267.26989 0.00000 DYNA PRESS> 0.00000 -191.14387 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 -405.14571 230.84644 -635.99214 279.58414 DYNA PROP> 21.40185 -403.17563 237.85722 1.97008 -608.28508 DYNA INTERN> 82.48845 113.34680 0.00000 39.01948 30.89246 DYNA EXTERN> -170.30171 -462.41383 0.00000 -269.02379 0.00000 DYNA PRESS> 0.00000 405.52339 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 -405.39004 237.89853 -643.28858 288.12512 DYNA PROP> 21.16488 -403.19721 244.81798 2.19284 419.64110 DYNA INTERN> 83.10186 103.24094 0.00000 45.96020 32.36651 DYNA EXTERN> -169.37502 -468.41257 0.00000 -270.17050 0.00000 DYNA PRESS> 0.00000 -279.76073 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.39004 237.89853 -643.28858 288.12512 DYNA PROP> 21.16488 -402.10871 244.81798 3.28134 419.64110 DYNA INTERN> 83.10186 103.24094 0.00000 45.96020 32.36651 DYNA EXTERN> -169.37502 -468.41257 0.00000 -270.17050 0.00000 DYNA PRESS> 0.00000 -279.76073 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 -405.76383 250.69157 -656.45540 303.61910 DYNA PROP> 20.24700 -403.17079 257.10023 2.59303 236.10897 DYNA INTERN> 78.64182 103.81199 0.00000 37.96191 37.79241 DYNA EXTERN> -169.97018 -481.13928 0.00000 -263.55406 0.00000 DYNA PRESS> 0.00000 -157.40598 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 -405.38657 240.98133 -646.36789 291.85877 DYNA PROP> 20.88251 -403.07976 247.74458 2.30680 426.45582 DYNA INTERN> 86.32048 106.37537 0.00000 36.54205 42.71944 DYNA EXTERN> -170.64312 -478.18196 0.00000 -269.50016 0.00000 DYNA PRESS> 0.00000 -284.30388 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.43132 241.75452 -647.18584 292.79520 AVER PROP> 21.07572 -403.13968 248.62974 2.29164 259.03121 AVER INTERN> 82.31346 107.88074 0.00000 35.20211 37.48152 AVER EXTERN> -169.08038 -472.71508 0.00000 -268.26820 0.00000 AVER PRESS> 0.00000 -172.68747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2416.00000 0.40995 8.71667 8.99017 10.55699 FLUC PROP> 0.68508 0.07949 8.46743 0.44332 261.78022 FLUC INTERN> 6.30510 7.37642 0.00000 5.18518 4.28170 FLUC EXTERN> 6.38188 6.70994 0.00000 1.75161 0.00000 FLUC PRESS> 0.00000 174.52015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.85934387E-05 -2.85934387E-05 E AT STEP 0 : -403.12537 -403.12537 CORR. COEFFICIENT : -0.10383488 -0.10383488 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.38657 240.98133 -646.36789 291.85877 DYNA PROP> 20.88251 -402.79975 247.74458 2.58682 426.45582 DYNA INTERN> 86.32048 106.37537 0.00000 36.54205 42.71944 DYNA EXTERN> -170.64312 -478.18196 0.00000 -269.50016 0.00000 DYNA PRESS> 0.00000 -284.30388 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 -405.03056 245.80077 -650.83133 297.69573 DYNA PROP> 21.29159 -402.94259 252.67555 2.08797 407.29045 DYNA INTERN> 84.02694 108.06102 0.00000 38.32843 36.34010 DYNA EXTERN> -175.17031 -479.78320 0.00000 -262.63432 0.00000 DYNA PRESS> 0.00000 -271.52696 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 -405.05578 240.27011 -645.32589 290.99740 DYNA PROP> 21.15074 -402.92949 247.02933 2.12629 -61.85429 DYNA INTERN> 83.92756 105.39360 0.00000 38.66381 33.24379 DYNA EXTERN> -164.09300 -482.97911 0.00000 -259.48253 0.00000 DYNA PRESS> 0.00000 41.23619 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99075 OLD TEMPERATURE - 290.9974 NEW TEMPERATURE - 285.6381 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.9991347 VELOCITY : -1.67522783E-14 -1.68995961E-14 2.93203490E-03 ANGULAR MOMENTUM : 239.94488 -158.96569 1.26984324E-10 KINETIC ENERGY : 1.51182346E-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> 1208200 2416.40000 -409.58402 235.74187 -645.32589 285.51312 DYNA PROP> 21.15074 -407.32942 242.50024 2.25460 -62.32014 DYNA INTERN> 83.92756 105.39360 0.00000 38.66381 33.24379 DYNA EXTERN> -164.09300 -482.97911 0.00000 -259.48253 0.00000 DYNA PRESS> 0.00000 41.54676 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 -410.60655 255.41687 -666.02342 309.34204 DYNA PROP> 20.08201 -407.67632 261.62339 2.93023 149.23514 DYNA INTERN> 79.07255 104.70339 0.00000 34.43933 37.22566 DYNA EXTERN> -170.79064 -489.00520 0.00000 -261.66852 0.00000 DYNA PRESS> 0.00000 -99.49009 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 -409.52339 248.19658 -657.71997 300.59735 DYNA PROP> 21.80710 -407.81049 255.40002 1.71290 140.27799 DYNA INTERN> 83.97429 108.98586 0.00000 31.26427 38.01216 DYNA EXTERN> -173.75987 -481.38355 0.00000 -264.81313 0.00000 DYNA PRESS> 0.00000 -93.51866 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> 1208400 2416.80000 -409.52339 248.19658 -657.71997 300.59735 DYNA PROP> 21.80710 -406.82967 255.40002 2.69373 140.27799 DYNA INTERN> 83.97429 108.98586 0.00000 31.26427 38.01216 DYNA EXTERN> -173.75987 -481.38355 0.00000 -264.81313 0.00000 DYNA PRESS> 0.00000 -93.51866 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 -410.24495 240.67539 -650.92034 291.48824 DYNA PROP> 20.92976 -407.76343 247.21012 2.48152 -509.30952 DYNA INTERN> 86.34819 98.76489 0.00000 31.71443 33.12101 DYNA EXTERN> -165.37982 -477.47489 0.00000 -258.01415 0.00000 DYNA PRESS> 0.00000 339.53968 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 -409.12465 226.55367 -635.67832 274.38507 DYNA PROP> 22.29068 -407.91350 234.28951 1.21115 492.76488 DYNA INTERN> 93.42373 113.62222 0.00000 30.71910 32.28001 DYNA EXTERN> -171.42398 -469.08325 0.00000 -265.21614 0.00000 DYNA PRESS> 0.00000 -328.50992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.12465 226.55367 -635.67832 274.38507 DYNA PROP> 22.29068 -405.74389 234.28951 3.38076 492.76488 DYNA INTERN> 93.42373 113.62222 0.00000 30.71910 32.28001 DYNA EXTERN> -171.42398 -469.08325 0.00000 -265.21614 0.00000 DYNA PRESS> 0.00000 -328.50992 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 -410.14224 235.79795 -645.94019 285.58105 DYNA PROP> 20.93834 -407.85375 242.58784 2.28849 270.96410 DYNA INTERN> 80.57145 122.76249 0.00000 24.67185 38.94505 DYNA EXTERN> -176.22217 -468.32972 0.00000 -268.33914 0.00000 DYNA PRESS> 0.00000 -180.64274 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 -410.16315 242.47676 -652.63991 293.66993 DYNA PROP> 20.70761 -407.79383 249.02181 2.36932 73.14819 DYNA INTERN> 78.81753 95.66652 0.00000 38.80963 40.30386 DYNA EXTERN> -165.21835 -474.27602 0.00000 -266.74308 0.00000 DYNA PRESS> 0.00000 -48.76546 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.16315 242.47676 -652.63991 293.66993 DYNA PROP> 20.70761 -407.90496 249.02181 2.25819 73.14819 DYNA INTERN> 78.81753 95.66652 0.00000 38.80963 40.30386 DYNA EXTERN> -165.21835 -474.27602 0.00000 -266.74308 0.00000 DYNA PRESS> 0.00000 -48.76546 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 -409.92223 233.02465 -642.94688 282.22223 DYNA PROP> 20.59172 -407.63292 239.75760 2.28931 387.33183 DYNA INTERN> 79.41978 112.13564 0.00000 38.82758 34.21778 DYNA EXTERN> -174.13187 -466.47772 0.00000 -266.93808 0.00000 DYNA PRESS> 0.00000 -258.22122 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 -410.10425 239.00025 -649.10450 289.45943 DYNA PROP> 21.06944 -407.56982 245.66852 2.53444 245.46034 DYNA INTERN> 77.88217 116.96141 0.00000 28.76400 36.33096 DYNA EXTERN> -160.51157 -484.10688 0.00000 -264.42459 0.00000 DYNA PRESS> 0.00000 -163.64023 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.02768 244.12678 -653.15446 295.66831 AVER PROP> 20.83393 -406.77907 250.87217 2.24861 250.95379 AVER INTERN> 80.53094 109.63351 0.00000 32.04082 36.81182 AVER EXTERN> -170.88100 -477.54490 0.00000 -263.74564 0.00000 AVER PRESS> 0.00000 -167.30253 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2418.00000 1.94651 9.10864 8.87698 11.03171 FLUC PROP> 0.56381 1.90840 8.90461 0.34954 263.70891 FLUC INTERN> 5.73632 6.60080 0.00000 4.29739 3.93507 FLUC EXTERN> 6.48725 6.01535 0.00000 2.85628 0.00000 FLUC PRESS> 0.00000 175.80594 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.54598268E-03 -4.54598268E-03 E AT STEP 0 : -404.50381 -404.50381 CORR. COEFFICIENT : -0.68765192 -0.68765192 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.10425 239.00025 -649.10450 289.45943 DYNA PROP> 21.06944 -407.42411 245.66852 2.68014 245.46034 DYNA INTERN> 77.88217 116.96141 0.00000 28.76400 36.33096 DYNA EXTERN> -160.51157 -484.10688 0.00000 -264.42459 0.00000 DYNA PRESS> 0.00000 -163.64023 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 -409.98859 247.52011 -657.50871 299.77807 DYNA PROP> 21.65334 -407.80706 254.69320 2.18153 13.40960 DYNA INTERN> 79.32638 110.34880 0.00000 31.25408 32.78677 DYNA EXTERN> -169.33227 -473.63243 0.00000 -268.26004 0.00000 DYNA PRESS> 0.00000 -8.93973 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 -410.30626 252.65042 -662.95668 305.99152 DYNA PROP> 20.32329 -407.62056 259.24924 2.68570 192.86430 DYNA INTERN> 77.02838 108.44402 0.00000 38.62770 35.23311 DYNA EXTERN> -171.21843 -486.96024 0.00000 -264.11123 0.00000 DYNA PRESS> 0.00000 -128.57620 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.30626 252.65042 -662.95668 305.99152 DYNA PROP> 20.32329 -406.71408 259.24924 3.59219 192.86430 DYNA INTERN> 77.02838 108.44402 0.00000 38.62770 35.23311 DYNA EXTERN> -171.21843 -486.96024 0.00000 -264.11123 0.00000 DYNA PRESS> 0.00000 -128.57620 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 -409.86827 239.90250 -649.77077 290.55218 DYNA PROP> 21.22192 -407.70322 247.11008 2.16504 124.58433 DYNA INTERN> 73.28579 102.71322 0.00000 33.58599 44.69479 DYNA EXTERN> -162.17012 -482.19705 0.00000 -259.68339 0.00000 DYNA PRESS> 0.00000 -83.05622 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 -410.26947 246.79172 -657.06119 298.89589 DYNA PROP> 20.93563 -407.74218 253.62824 2.52729 102.12635 DYNA INTERN> 75.09760 109.23006 0.00000 38.26745 39.50914 DYNA EXTERN> -164.86135 -491.20522 0.00000 -263.09887 0.00000 DYNA PRESS> 0.00000 -68.08424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.26947 246.79172 -657.06119 298.89589 DYNA PROP> 20.93563 -408.61122 253.62824 1.65825 102.12635 DYNA INTERN> 75.09760 109.23006 0.00000 38.26745 39.50914 DYNA EXTERN> -164.86135 -491.20522 0.00000 -263.09887 0.00000 DYNA PRESS> 0.00000 -68.08424 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 -409.92677 243.72264 -653.64941 295.17885 DYNA PROP> 21.28582 -407.69408 250.72142 2.23269 -28.63038 DYNA INTERN> 78.48596 107.42710 0.00000 39.06991 36.42670 DYNA EXTERN> -172.26958 -481.36064 0.00000 -261.42887 0.00000 DYNA PRESS> 0.00000 19.08692 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 -410.36210 251.17564 -661.53773 304.20537 DYNA PROP> 20.68670 -407.41642 257.72967 2.94567 -27.17263 DYNA INTERN> 78.13945 101.19386 0.00000 34.99585 40.44116 DYNA EXTERN> -176.73710 -479.04840 0.00000 -260.52256 0.00000 DYNA PRESS> 0.00000 18.11508 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.36210 251.17564 -661.53773 304.20537 DYNA PROP> 20.68670 -405.87944 257.72967 4.48265 -27.17263 DYNA INTERN> 78.13945 101.19386 0.00000 34.99585 40.44116 DYNA EXTERN> -176.73710 -479.04840 0.00000 -260.52256 0.00000 DYNA PRESS> 0.00000 18.11508 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 -410.74052 254.67921 -665.41973 308.44864 DYNA PROP> 20.26455 -407.61753 260.94959 3.12298 595.60457 DYNA INTERN> 77.21285 108.80313 0.00000 33.18535 25.93526 DYNA EXTERN> -170.12145 -474.66276 0.00000 -265.77211 0.00000 DYNA PRESS> 0.00000 -397.06971 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 -409.92215 237.98727 -647.90942 288.23259 DYNA PROP> 21.76623 -407.73021 245.18172 2.19194 -74.60556 DYNA INTERN> 79.30981 109.08211 0.00000 35.77736 44.96637 DYNA EXTERN> -177.38637 -475.30588 0.00000 -264.35283 0.00000 DYNA PRESS> 0.00000 49.73704 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.92215 237.98727 -647.90942 288.23259 DYNA PROP> 21.76623 -409.71471 245.18172 0.20744 -74.60556 DYNA INTERN> 79.30981 109.08211 0.00000 35.77736 44.96637 DYNA EXTERN> -177.38637 -475.30588 0.00000 -264.35283 0.00000 DYNA PRESS> 0.00000 49.73704 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 -409.32001 228.33772 -637.65773 276.54578 DYNA PROP> 22.38033 -407.74483 236.12870 1.57518 774.96068 DYNA INTERN> 94.39162 103.16193 0.00000 40.86005 37.14117 DYNA EXTERN> -166.35721 -484.51422 0.00000 -262.34108 0.00000 DYNA PRESS> 0.00000 -516.64045 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 -410.14797 248.69878 -658.84675 301.20558 DYNA PROP> 21.56941 -407.73975 255.70661 2.40822 663.87922 DYNA INTERN> 83.24886 104.10946 0.00000 40.36105 36.24258 DYNA EXTERN> -163.89375 -498.66782 0.00000 -260.24712 0.00000 DYNA PRESS> 0.00000 -442.58615 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -410.00846 243.57213 -653.58059 294.99656 AVER PROP> 21.13014 -407.67140 250.58345 2.33706 250.94018 AVER INTERN> 81.32550 109.51295 0.00000 35.48288 36.02229 AVER EXTERN> -170.67112 -481.88050 0.00000 -263.37259 0.00000 AVER PRESS> 0.00000 -167.29345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2420.00000 0.36123 8.35905 8.58315 10.12386 FLUC PROP> 0.59195 0.07936 8.14532 0.38519 284.59217 FLUC INTERN> 5.67969 6.94936 0.00000 3.55265 4.29740 FLUC EXTERN> 6.53042 8.03166 0.00000 2.28586 0.00000 FLUC PRESS> 0.00000 189.72812 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.81566830E-05 7.81566830E-05 E AT STEP 0 : -407.71052 -407.71052 CORR. COEFFICIENT : 0.28429016 0.28429016 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.14797 248.69878 -658.84675 301.20558 DYNA PROP> 21.56941 -407.20799 255.70661 2.93999 663.87922 DYNA INTERN> 83.24886 104.10946 0.00000 40.36105 36.24258 DYNA EXTERN> -163.89375 -498.66782 0.00000 -260.24712 0.00000 DYNA PRESS> 0.00000 -442.58615 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 -409.44580 243.01741 -652.46321 294.32473 DYNA PROP> 21.76300 -407.53591 250.30123 1.90988 240.96561 DYNA INTERN> 90.12710 96.07749 0.00000 36.70678 34.01203 DYNA EXTERN> -168.87174 -480.33299 0.00000 -260.18187 0.00000 DYNA PRESS> 0.00000 -160.64374 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 -410.36577 254.30785 -664.67361 307.99887 DYNA PROP> 20.14125 -407.37578 260.81643 2.98999 -126.76658 DYNA INTERN> 75.31258 108.96030 0.00000 39.51292 28.04855 DYNA EXTERN> -180.67968 -477.51960 0.00000 -258.30869 0.00000 DYNA PRESS> 0.00000 84.51105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.36577 254.30785 -664.67361 307.99887 DYNA PROP> 20.14125 -408.08353 260.81643 2.28224 -126.76658 DYNA INTERN> 75.31258 108.96030 0.00000 39.51292 28.04855 DYNA EXTERN> -180.67968 -477.51960 0.00000 -258.30869 0.00000 DYNA PRESS> 0.00000 84.51105 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 -410.73983 255.48461 -666.22444 309.42407 DYNA PROP> 19.69214 -407.43543 261.75720 3.30440 -160.13080 DYNA INTERN> 65.62268 109.25025 0.00000 38.71892 35.89345 DYNA EXTERN> -171.24308 -488.42653 0.00000 -256.04012 0.00000 DYNA PRESS> 0.00000 106.75386 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 -409.54565 243.25777 -652.80342 294.61583 DYNA PROP> 22.21490 -407.61742 250.70446 1.92823 477.16676 DYNA INTERN> 92.39334 107.70226 0.00000 32.31996 36.60667 DYNA EXTERN> -173.20820 -484.00298 0.00000 -264.61447 0.00000 DYNA PRESS> 0.00000 -318.11117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.54565 243.25777 -652.80342 294.61583 DYNA PROP> 22.21490 -407.27708 250.70446 2.26857 477.16676 DYNA INTERN> 92.39334 107.70226 0.00000 32.31996 36.60667 DYNA EXTERN> -173.20820 -484.00298 0.00000 -264.61447 0.00000 DYNA PRESS> 0.00000 -318.11117 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 -409.85366 243.82822 -653.68188 295.30672 DYNA PROP> 21.40798 -407.59938 250.77104 2.25427 69.69315 DYNA INTERN> 83.59225 121.75760 0.00000 28.06846 32.58699 DYNA EXTERN> -172.13208 -488.30366 0.00000 -259.25144 0.00000 DYNA PRESS> 0.00000 -46.46210 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 -409.32450 226.31864 -635.64314 274.10041 DYNA PROP> 21.69342 -407.63648 233.69863 1.68802 400.24467 DYNA INTERN> 87.96240 108.67268 0.00000 42.45609 45.65112 DYNA EXTERN> -171.31327 -489.26808 0.00000 -259.80408 0.00000 DYNA PRESS> 0.00000 -266.82978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.32450 226.31864 -635.64314 274.10041 DYNA PROP> 21.69342 -406.21242 233.69863 3.11208 400.24467 DYNA INTERN> 87.96240 108.67268 0.00000 42.45609 45.65112 DYNA EXTERN> -171.31327 -489.26808 0.00000 -259.80408 0.00000 DYNA PRESS> 0.00000 -266.82978 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 -410.11447 249.42880 -659.54328 302.08973 DYNA PROP> 20.86039 -407.70506 256.12223 2.40942 150.88657 DYNA INTERN> 75.49177 104.27471 0.00000 34.04696 35.35498 DYNA EXTERN> -161.41020 -483.19897 0.00000 -264.10252 0.00000 DYNA PRESS> 0.00000 -100.59105 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 -410.41730 244.95695 -655.37426 296.67376 DYNA PROP> 20.42508 -407.98240 251.58333 2.43490 673.36873 DYNA INTERN> 75.34541 107.26938 0.00000 36.57377 39.27752 DYNA EXTERN> -160.76169 -479.49928 0.00000 -273.57938 0.00000 DYNA PRESS> 0.00000 -448.91249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.41730 244.95695 -655.37426 296.67376 DYNA PROP> 20.42508 -408.27054 251.58333 2.14677 673.36873 DYNA INTERN> 75.34541 107.26938 0.00000 36.57377 39.27752 DYNA EXTERN> -160.76169 -479.49928 0.00000 -273.57938 0.00000 DYNA PRESS> 0.00000 -448.91249 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 -410.60843 250.16013 -660.76856 302.97546 DYNA PROP> 20.43064 -407.93011 256.77339 2.67833 414.80597 DYNA INTERN> 73.02754 103.02448 0.00000 36.76754 40.21852 DYNA EXTERN> -162.74680 -481.22109 0.00000 -269.83875 0.00000 DYNA PRESS> 0.00000 -276.53732 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 -410.00685 222.79370 -632.80055 269.83126 DYNA PROP> 21.20186 -407.77781 229.85848 2.22904 95.32432 DYNA INTERN> 78.21686 125.90267 0.00000 39.71716 32.27518 DYNA EXTERN> -168.48986 -472.55968 0.00000 -267.86289 0.00000 DYNA PRESS> 0.00000 -63.54954 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.96632 243.09504 -653.06136 294.41875 AVER PROP> 21.04942 -407.65484 250.03147 2.31148 255.65819 AVER INTERN> 80.94338 108.23134 0.00000 36.69043 35.81180 AVER EXTERN> -168.94129 -482.90850 0.00000 -262.88852 0.00000 AVER PRESS> 0.00000 -170.43879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2422.00000 0.38830 8.41042 8.62466 10.18608 FLUC PROP> 0.59116 0.19374 8.19614 0.37877 250.86924 FLUC INTERN> 6.24685 7.35620 0.00000 4.03537 4.05124 FLUC EXTERN> 6.35860 6.61621 0.00000 5.15978 0.00000 FLUC PRESS> 0.00000 167.24616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.35642743E-04 -5.35642743E-04 E AT STEP 0 : -407.38675 -407.38675 CORR. COEFFICIENT : -0.79812998 -0.79812998 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.00685 222.79370 -632.80055 269.83126 DYNA PROP> 21.20186 -408.82854 229.85848 1.17831 95.32432 DYNA INTERN> 78.21686 125.90267 0.00000 39.71716 32.27518 DYNA EXTERN> -168.48986 -472.55968 0.00000 -267.86289 0.00000 DYNA PRESS> 0.00000 -63.54954 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 -409.66827 240.77791 -650.44618 291.61241 DYNA PROP> 20.90933 -407.57059 247.85696 2.09767 603.07769 DYNA INTERN> 86.36344 99.66900 0.00000 40.60942 41.04054 DYNA EXTERN> -181.70087 -473.05928 0.00000 -263.36843 0.00000 DYNA PRESS> 0.00000 -402.05179 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 -409.76544 254.70542 -664.47086 308.48037 DYNA PROP> 21.09037 -407.30904 261.52941 2.45640 -303.55626 DYNA INTERN> 75.48824 96.10671 0.00000 41.39758 36.94073 DYNA EXTERN> -161.60857 -496.13583 0.00000 -256.65972 0.00000 DYNA PRESS> 0.00000 202.37084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.76544 254.70542 -664.47086 308.48037 DYNA PROP> 21.09037 -408.27119 261.52941 1.49426 -303.55626 DYNA INTERN> 75.48824 96.10671 0.00000 41.39758 36.94073 DYNA EXTERN> -161.60857 -496.13583 0.00000 -256.65972 0.00000 DYNA PRESS> 0.00000 202.37084 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 -410.00490 244.21589 -654.22079 295.77623 DYNA PROP> 20.80883 -407.38651 250.85742 2.61839 -58.87011 DYNA INTERN> 73.11646 95.85649 0.00000 33.42981 47.30683 DYNA EXTERN> -173.33066 -469.07509 0.00000 -261.52462 0.00000 DYNA PRESS> 0.00000 39.24674 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 -409.78111 243.58190 -653.36301 295.00839 DYNA PROP> 21.03229 -407.52161 250.53269 2.25950 101.23738 DYNA INTERN> 75.17073 120.96970 0.00000 33.19334 34.30938 DYNA EXTERN> -166.51142 -488.94726 0.00000 -261.54748 0.00000 DYNA PRESS> 0.00000 -67.49159 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> 1211400 2422.80000 -409.78111 243.58190 -653.36301 295.00839 DYNA PROP> 21.03229 -405.84236 250.53269 3.93875 101.23738 DYNA INTERN> 75.17073 120.96970 0.00000 33.19334 34.30938 DYNA EXTERN> -166.51142 -488.94726 0.00000 -261.54748 0.00000 DYNA PRESS> 0.00000 -67.49159 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 -409.91725 244.70426 -654.62152 296.36772 DYNA PROP> 20.55410 -407.54391 251.45068 2.37334 348.26817 DYNA INTERN> 79.64281 105.94792 0.00000 36.42953 46.45450 DYNA EXTERN> -168.20418 -495.18864 0.00000 -259.70346 0.00000 DYNA PRESS> 0.00000 -232.17878 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 -410.25680 245.09067 -655.34748 296.83571 DYNA PROP> 20.69684 -407.50624 251.78961 2.75057 160.62159 DYNA INTERN> 77.98951 101.63885 0.00000 33.75561 46.77859 DYNA EXTERN> -170.33468 -480.04862 0.00000 -265.12674 0.00000 DYNA PRESS> 0.00000 -107.08106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.25680 245.09067 -655.34748 296.83571 DYNA PROP> 20.69684 -407.43572 251.78961 2.82108 160.62159 DYNA INTERN> 77.98951 101.63885 0.00000 33.75561 46.77859 DYNA EXTERN> -170.33468 -480.04862 0.00000 -265.12674 0.00000 DYNA PRESS> 0.00000 -107.08106 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 -409.59960 237.87973 -647.47932 288.10234 DYNA PROP> 21.86214 -407.78505 245.47855 1.81454 186.66947 DYNA INTERN> 88.32952 111.48639 0.00000 42.20961 35.06380 DYNA EXTERN> -173.84042 -480.75185 0.00000 -269.97638 0.00000 DYNA PRESS> 0.00000 -124.44631 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 -410.60949 242.95099 -653.56048 294.24428 DYNA PROP> 20.43862 -407.82107 249.70006 2.78842 347.63921 DYNA INTERN> 77.10211 100.65510 0.00000 39.68458 43.00793 DYNA EXTERN> -169.36104 -475.29301 0.00000 -269.35615 0.00000 DYNA PRESS> 0.00000 -231.75947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.60949 242.95099 -653.56048 294.24428 DYNA PROP> 20.43862 -408.23817 249.70006 2.37132 347.63921 DYNA INTERN> 77.10211 100.65510 0.00000 39.68458 43.00793 DYNA EXTERN> -169.36104 -475.29301 0.00000 -269.35615 0.00000 DYNA PRESS> 0.00000 -231.75947 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 -410.14815 249.01103 -659.15918 301.58375 DYNA PROP> 20.72913 -407.68118 256.11657 2.46697 187.68101 DYNA INTERN> 76.81496 108.37084 0.00000 38.64432 31.27904 DYNA EXTERN> -171.19945 -478.75782 0.00000 -264.31107 0.00000 DYNA PRESS> 0.00000 -125.12067 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 -410.32814 250.35633 -660.68447 303.21308 DYNA PROP> 20.64234 -407.67571 257.24594 2.65243 382.52762 DYNA INTERN> 82.30879 105.93069 0.00000 41.84892 32.53774 DYNA EXTERN> -181.62626 -477.95752 0.00000 -263.72683 0.00000 DYNA PRESS> 0.00000 -255.01841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.92819 243.85898 -653.78717 295.34397 AVER PROP> 21.04815 -407.58559 250.88510 2.34260 241.53331 AVER INTERN> 80.68090 105.88329 0.00000 37.67404 37.48243 AVER EXTERN> -169.59391 -481.99277 0.00000 -263.92114 0.00000 AVER PRESS> 0.00000 -161.02220 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2424.00000 0.41188 8.99935 9.21944 10.89935 FLUC PROP> 0.60171 0.16216 8.75558 0.40186 281.37160 FLUC INTERN> 6.69412 7.13704 0.00000 4.38305 4.15848 FLUC EXTERN> 6.74835 7.52126 0.00000 4.23460 0.00000 FLUC PRESS> 0.00000 187.58106 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.91553942E-04 -2.91553942E-04 E AT STEP 0 : -407.43967 -407.43967 CORR. COEFFICIENT : -0.51900757 -0.51900757 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.32814 250.35633 -660.68447 303.21308 DYNA PROP> 20.64234 -408.03658 257.24594 2.29156 382.52762 DYNA INTERN> 82.30879 105.93069 0.00000 41.84892 32.53774 DYNA EXTERN> -181.62626 -477.95752 0.00000 -263.72683 0.00000 DYNA PRESS> 0.00000 -255.01841 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 -409.28472 225.92876 -635.21348 273.62822 DYNA PROP> 21.40491 -407.45799 233.36570 1.82673 103.00561 DYNA INTERN> 80.73709 118.08107 0.00000 37.74589 43.45984 DYNA EXTERN> -168.41156 -488.60537 0.00000 -258.22045 0.00000 DYNA PRESS> 0.00000 -68.67041 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 -409.53426 256.06907 -665.60333 310.13193 DYNA PROP> 20.74393 -407.19906 262.88999 2.33520 165.91676 DYNA INTERN> 78.76160 106.93347 0.00000 31.72830 29.13362 DYNA EXTERN> -176.22918 -478.17612 0.00000 -257.75502 0.00000 DYNA PRESS> 0.00000 -110.61117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.53426 256.06907 -665.60333 310.13193 DYNA PROP> 20.74393 -408.33669 262.88999 1.19757 165.91676 DYNA INTERN> 78.76160 106.93347 0.00000 31.72830 29.13362 DYNA EXTERN> -176.22918 -478.17612 0.00000 -257.75502 0.00000 DYNA PRESS> 0.00000 -110.61117 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 -409.29786 228.99222 -638.29008 277.33845 DYNA PROP> 21.27154 -407.48527 236.30658 1.81259 -402.02678 DYNA INTERN> 75.56020 118.82296 0.00000 38.72720 31.94403 DYNA EXTERN> -158.25755 -488.44626 0.00000 -256.64066 0.00000 DYNA PRESS> 0.00000 268.01785 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 -409.45222 229.71882 -639.17104 278.21846 DYNA PROP> 21.52317 -407.64136 237.09535 1.81087 482.40454 DYNA INTERN> 84.38587 104.51239 0.00000 37.24321 40.64515 DYNA EXTERN> -179.71219 -467.60470 0.00000 -258.64076 0.00000 DYNA PRESS> 0.00000 -321.60303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.45222 229.71882 -639.17104 278.21846 DYNA PROP> 21.52317 -408.37154 237.09535 1.08069 482.40454 DYNA INTERN> 84.38587 104.51239 0.00000 37.24321 40.64515 DYNA EXTERN> -179.71219 -467.60470 0.00000 -258.64076 0.00000 DYNA PRESS> 0.00000 -321.60303 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 -410.53558 249.22656 -659.76214 301.84479 DYNA PROP> 19.82027 -407.62395 255.45775 2.91162 68.07619 DYNA INTERN> 76.41089 104.76629 0.00000 41.56035 36.32477 DYNA EXTERN> -178.95118 -479.55256 0.00000 -260.32070 0.00000 DYNA PRESS> 0.00000 -45.38413 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 -408.98627 228.79848 -637.78476 277.10381 DYNA PROP> 21.67882 -407.60588 236.23724 1.38039 114.60598 DYNA INTERN> 81.50357 106.34704 0.00000 43.51385 30.48665 DYNA EXTERN> -170.27061 -467.94901 0.00000 -261.41624 0.00000 DYNA PRESS> 0.00000 -76.40398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -408.98627 228.79848 -637.78476 277.10381 DYNA PROP> 21.67882 -407.86767 236.23724 1.11860 114.60598 DYNA INTERN> 81.50357 106.34704 0.00000 43.51385 30.48665 DYNA EXTERN> -170.27061 -467.94901 0.00000 -261.41624 0.00000 DYNA PRESS> 0.00000 -76.40398 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 -409.55335 247.12030 -656.67365 299.29385 DYNA PROP> 20.94912 -407.47519 253.97758 2.07816 174.42140 DYNA INTERN> 83.92538 106.33037 0.00000 40.37644 32.19188 DYNA EXTERN> -177.14904 -483.55785 0.00000 -258.79084 0.00000 DYNA PRESS> 0.00000 -116.28093 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 -409.78664 246.95789 -656.74453 299.09714 DYNA PROP> 20.53731 -407.42240 253.66849 2.36424 168.29990 DYNA INTERN> 78.88197 107.74250 0.00000 31.89814 29.89707 DYNA EXTERN> -160.09429 -485.04736 0.00000 -260.02256 0.00000 DYNA PRESS> 0.00000 -112.19993 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.78664 246.95789 -656.74453 299.09714 DYNA PROP> 20.53731 -408.76450 253.66849 1.02215 168.29990 DYNA INTERN> 78.88197 107.74250 0.00000 31.89814 29.89707 DYNA EXTERN> -160.09429 -485.04736 0.00000 -260.02256 0.00000 DYNA PRESS> 0.00000 -112.19993 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 -409.98970 259.56642 -669.55612 314.36766 DYNA PROP> 19.94162 -407.35235 266.16491 2.63735 323.37253 DYNA INTERN> 64.69118 114.17446 0.00000 38.62278 34.75044 DYNA EXTERN> -180.01199 -482.00389 0.00000 -259.77911 0.00000 DYNA PRESS> 0.00000 -215.58168 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 -409.60754 244.40012 -654.00767 295.99937 DYNA PROP> 21.32614 -407.51687 251.53938 2.09067 82.87220 DYNA INTERN> 80.76212 105.22931 0.00000 37.38360 32.17449 DYNA EXTERN> -167.41924 -473.07454 0.00000 -269.06340 0.00000 DYNA PRESS> 0.00000 -55.24814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -409.79314 243.26323 -653.05637 294.62245 AVER PROP> 20.72180 -407.50434 250.13073 2.28880 244.97056 AVER INTERN> 78.28198 110.62244 0.00000 37.09852 35.31128 AVER EXTERN> -174.86967 -479.27396 0.00000 -260.22697 0.00000 AVER PRESS> 0.00000 -163.31371 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2426.00000 0.37380 8.54062 8.76157 10.34376 FLUC PROP> 0.59860 0.12718 8.34276 0.38423 254.27722 FLUC INTERN> 6.33630 6.98838 0.00000 5.19502 4.22470 FLUC EXTERN> 7.13809 6.66342 0.00000 2.60142 0.00000 FLUC PRESS> 0.00000 169.51815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.02737902E-05 -2.02737902E-05 E AT STEP 0 : -407.49419 -407.49419 CORR. COEFFICIENT : -4.60161570E-02 -4.60161570E-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> 1213000 2426.00000 -409.60754 244.40012 -654.00767 295.99937 DYNA PROP> 21.32614 -407.35430 251.53938 2.25324 82.87220 DYNA INTERN> 80.76212 105.22931 0.00000 37.38360 32.17449 DYNA EXTERN> -167.41924 -473.07454 0.00000 -269.06340 0.00000 DYNA PRESS> 0.00000 -55.24814 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 -410.19645 241.08929 -651.28574 291.98953 DYNA PROP> 20.75850 -407.52210 247.83033 2.67435 -72.69322 DYNA INTERN> 73.20884 106.52867 0.00000 36.76538 33.30866 DYNA EXTERN> -171.70315 -462.53424 0.00000 -266.85989 0.00000 DYNA PRESS> 0.00000 48.46215 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 -409.98917 243.47939 -653.46856 294.88424 DYNA PROP> 20.64321 -407.35854 250.41386 2.63063 441.10151 DYNA INTERN> 79.08385 102.66046 0.00000 38.21585 32.18283 DYNA EXTERN> -159.77015 -483.52821 0.00000 -262.31319 0.00000 DYNA PRESS> 0.00000 -294.06768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.98917 243.47939 -653.46856 294.88424 DYNA PROP> 20.64321 -406.72784 250.41386 3.26133 441.10151 DYNA INTERN> 79.08385 102.66046 0.00000 38.21585 32.18283 DYNA EXTERN> -159.77015 -483.52821 0.00000 -262.31319 0.00000 DYNA PRESS> 0.00000 -294.06768 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 -410.12895 251.49985 -661.62880 304.59803 DYNA PROP> 20.45140 -407.34983 258.11943 2.77912 103.73292 DYNA INTERN> 69.59415 103.27739 0.00000 42.80488 36.94808 DYNA EXTERN> -169.82721 -483.21395 0.00000 -261.21213 0.00000 DYNA PRESS> 0.00000 -69.15528 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 -409.69260 246.45226 -656.14486 298.48476 DYNA PROP> 20.84483 -407.48579 253.47933 2.20680 686.71079 DYNA INTERN> 85.50654 102.52503 0.00000 34.67946 35.58037 DYNA EXTERN> -177.63928 -470.02021 0.00000 -266.77678 0.00000 DYNA PRESS> 0.00000 -457.80720 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -409.69260 246.45226 -656.14486 298.48476 DYNA PROP> 20.84483 -406.87222 253.47933 2.82038 686.71079 DYNA INTERN> 85.50654 102.52503 0.00000 34.67946 35.58037 DYNA EXTERN> -177.63928 -470.02021 0.00000 -266.77678 0.00000 DYNA PRESS> 0.00000 -457.80720 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 -409.20121 238.18909 -647.39029 288.47702 DYNA PROP> 21.56253 -407.54586 245.67879 1.65535 663.43464 DYNA INTERN> 84.75626 103.38231 0.00000 35.38035 38.58843 DYNA EXTERN> -178.32663 -467.54213 0.00000 -263.62888 0.00000 DYNA PRESS> 0.00000 -442.28976 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 -410.52148 249.50692 -660.02840 302.18434 DYNA PROP> 19.39338 -407.43489 255.84735 3.08659 -74.19566 DYNA INTERN> 64.13014 108.32008 0.00000 31.60403 36.87591 DYNA EXTERN> -160.97288 -475.24084 0.00000 -264.74484 0.00000 DYNA PRESS> 0.00000 49.46378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -410.52148 249.50692 -660.02840 302.18434 DYNA PROP> 19.39338 -411.22270 255.84735 -0.70122 -74.19566 DYNA INTERN> 64.13014 108.32008 0.00000 31.60403 36.87591 DYNA EXTERN> -160.97288 -475.24084 0.00000 -264.74484 0.00000 DYNA PRESS> 0.00000 49.46378 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 -409.44548 237.83912 -647.28460 288.05317 DYNA PROP> 21.08069 -407.57192 245.13713 1.87355 329.95700 DYNA INTERN> 76.58411 107.54012 0.00000 36.45189 31.94980 DYNA EXTERN> -163.55328 -466.76793 0.00000 -269.48932 0.00000 DYNA PRESS> 0.00000 -219.97134 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 -410.38202 253.29964 -663.68166 306.77780 DYNA PROP> 19.90591 -407.25860 259.71240 3.12342 345.69739 DYNA INTERN> 74.03130 108.83243 0.00000 21.12320 35.68471 DYNA EXTERN> -165.81808 -471.36226 0.00000 -266.17295 0.00000 DYNA PRESS> 0.00000 -230.46493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03948 OLD TEMPERATURE - 306.7778 NEW TEMPERATURE - 331.4765 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.0332774 VELOCITY : 2.79146872E-14 -4.34823308E-14 -4.47915701E-03 ANGULAR MOMENTUM : 238.37252 145.84708 -2.68355794E-10 KINETIC ENERGY : 3.52821776E-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> 1213800 2427.60000 -390.11575 273.56591 -663.68166 331.32281 DYNA PROP> 19.90591 -387.97170 279.98602 2.14405 348.50041 DYNA INTERN> 74.03130 108.83243 0.00000 21.12320 35.68471 DYNA EXTERN> -165.81808 -471.36226 0.00000 -266.17295 0.00000 DYNA PRESS> 0.00000 -232.33361 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 -388.57223 245.36119 -633.93342 297.16334 DYNA PROP> 22.96903 -386.87595 253.50784 1.69628 125.74566 DYNA INTERN> 91.19160 122.58003 0.00000 31.53391 35.12346 DYNA EXTERN> -165.21315 -481.19035 0.00000 -267.95890 0.00000 DYNA PRESS> 0.00000 -83.83044 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 -389.61704 257.47565 -647.09269 311.83547 DYNA PROP> 20.94965 -386.79485 264.55073 2.82218 25.07564 DYNA INTERN> 72.06314 100.42532 0.00000 38.42122 47.50501 DYNA EXTERN> -163.44991 -477.20434 0.00000 -264.85312 0.00000 DYNA PRESS> 0.00000 -16.71709 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -405.68680 242.60623 -648.29304 293.82674 AVER PROP> 21.02732 -403.32003 249.70730 2.36677 257.22948 AVER INTERN> 78.99154 109.00563 0.00000 35.90359 36.07593 AVER EXTERN> -168.09228 -474.42030 0.00000 -265.75713 0.00000 AVER PRESS> 0.00000 -171.48632 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2428.00000 8.24729 9.94651 9.32893 12.04647 FLUC PROP> 0.74597 8.28887 9.80529 0.46921 263.13852 FLUC INTERN> 6.56716 7.25110 0.00000 4.23063 4.00244 FLUC EXTERN> 6.83869 7.08195 0.00000 2.71252 0.00000 FLUC PRESS> 0.00000 175.42568 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98248326E-02 1.98248326E-02 E AT STEP 0 : -413.24236 -413.24236 CORR. COEFFICIENT : 0.69043569 0.69043569 VELOCITIES HAVE BEEN SCALED - 0.97931 OLD TEMPERATURE - 311.8355 NEW TEMPERATURE - 299.0660 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.0153905 VELOCITY : -1.30125778E-14 7.61368191E-16 4.21227356E-03 ANGULAR MOMENTUM : -68.810275 -47.838923 1.29844673E-10 KINETIC ENERGY : 3.12029708E-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> 1214000 2428.00000 -400.19978 246.89291 -647.09269 299.01844 DYNA PROP> 20.94965 -397.83969 253.96514 2.36009 23.69279 DYNA INTERN> 72.06314 100.42532 0.00000 38.42122 47.50501 DYNA EXTERN> -163.44991 -477.20434 0.00000 -264.85312 0.00000 DYNA PRESS> 0.00000 -15.79520 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 -399.22083 226.15353 -625.37436 273.90044 DYNA PROP> 22.50655 -397.58919 234.18756 1.63165 208.71222 DYNA INTERN> 83.11747 111.88700 0.00000 35.31617 42.95688 DYNA EXTERN> -175.17698 -456.71392 0.00000 -266.76098 0.00000 DYNA PRESS> 0.00000 -139.14148 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 -399.73703 242.64121 -642.37825 293.86911 DYNA PROP> 22.03798 -397.58608 250.27805 2.15095 1090.94317 DYNA INTERN> 95.60621 111.00202 0.00000 34.54049 30.22224 DYNA EXTERN> -175.49681 -469.81325 0.00000 -268.43914 0.00000 DYNA PRESS> 0.00000 -727.29545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.73703 242.64121 -642.37825 293.86911 DYNA PROP> 22.03798 -400.00620 250.27805 -0.26917 1090.94317 DYNA INTERN> 95.60621 111.00202 0.00000 34.54049 30.22224 DYNA EXTERN> -175.49681 -469.81325 0.00000 -268.43914 0.00000 DYNA PRESS> 0.00000 -727.29545 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 -400.17610 253.96034 -654.13644 307.57800 DYNA PROP> 21.04262 -397.62908 261.12670 2.54702 -11.20717 DYNA INTERN> 68.31865 106.62765 0.00000 42.29640 44.23833 DYNA EXTERN> -162.88451 -490.63969 0.00000 -262.09327 0.00000 DYNA PRESS> 0.00000 7.47144 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 -400.06752 253.88972 -653.95724 307.49246 DYNA PROP> 21.12593 -397.55062 261.03928 2.51690 -5.99976 DYNA INTERN> 77.53063 103.97635 0.00000 32.70756 40.25770 DYNA EXTERN> -163.39303 -482.99532 0.00000 -262.04113 0.00000 DYNA PRESS> 0.00000 3.99984 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.06752 253.88972 -653.95724 307.49246 DYNA PROP> 21.12593 -399.10601 261.03928 0.96151 -5.99976 DYNA INTERN> 77.53063 103.97635 0.00000 32.70756 40.25770 DYNA EXTERN> -163.39303 -482.99532 0.00000 -262.04113 0.00000 DYNA PRESS> 0.00000 3.99984 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 -400.26601 249.08009 -649.34610 301.66740 DYNA PROP> 21.26519 -397.54330 256.17276 2.72271 510.30507 DYNA INTERN> 83.50518 108.70437 0.00000 36.30942 33.13254 DYNA EXTERN> -177.67059 -466.47269 0.00000 -266.85432 0.00000 DYNA PRESS> 0.00000 -340.20338 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 -399.54720 230.89997 -630.44717 279.64898 DYNA PROP> 22.00238 -397.66108 238.56277 1.88613 450.39104 DYNA INTERN> 87.43959 109.05364 0.00000 37.97722 31.59196 DYNA EXTERN> -167.43384 -462.97821 0.00000 -266.09753 0.00000 DYNA PRESS> 0.00000 -300.26070 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.54720 230.89997 -630.44717 279.64898 DYNA PROP> 22.00238 -401.57022 238.56277 -2.02302 450.39104 DYNA INTERN> 87.43959 109.05364 0.00000 37.97722 31.59196 DYNA EXTERN> -167.43384 -462.97821 0.00000 -266.09753 0.00000 DYNA PRESS> 0.00000 -300.26070 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 -399.98086 247.60347 -647.58433 299.87902 DYNA PROP> 21.07928 -397.67194 254.79336 2.30892 -384.42898 DYNA INTERN> 76.21948 111.74283 0.00000 31.23846 32.84960 DYNA EXTERN> -154.40275 -476.80601 0.00000 -268.42596 0.00000 DYNA PRESS> 0.00000 256.28599 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 -399.33694 242.11636 -641.45331 293.23344 DYNA PROP> 21.87759 -397.69082 249.84710 1.64612 530.39933 DYNA INTERN> 77.69769 119.21503 0.00000 39.89331 40.22109 DYNA EXTERN> -172.81379 -480.94367 0.00000 -264.72297 0.00000 DYNA PRESS> 0.00000 -353.59955 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.33694 242.11636 -641.45331 293.23344 DYNA PROP> 21.87759 -399.37026 249.84710 -0.03331 530.39933 DYNA INTERN> 77.69769 119.21503 0.00000 39.89331 40.22109 DYNA EXTERN> -172.81379 -480.94367 0.00000 -264.72297 0.00000 DYNA PRESS> 0.00000 -353.59955 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 -400.24416 250.97849 -651.22265 303.96659 DYNA PROP> 21.16621 -397.62076 257.91213 2.62340 185.69287 DYNA INTERN> 85.25193 102.51678 0.00000 40.08112 33.40447 DYNA EXTERN> -175.11120 -470.42386 0.00000 -266.94188 0.00000 DYNA PRESS> 0.00000 -123.79525 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 -400.18954 256.48809 -656.67763 310.63942 DYNA PROP> 20.91718 -397.41734 263.31630 2.77219 401.56223 DYNA INTERN> 75.87779 108.24053 0.00000 36.69074 37.88854 DYNA EXTERN> -165.42244 -487.10247 0.00000 -262.85032 0.00000 DYNA PRESS> 0.00000 -267.70815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.97348 246.03417 -646.00765 297.97840 AVER PROP> 21.33164 -397.56239 253.26674 2.41109 250.84058 AVER INTERN> 80.45950 108.92728 0.00000 36.36654 36.58264 AVER EXTERN> -167.93791 -474.96467 0.00000 -265.44103 0.00000 AVER PRESS> 0.00000 -167.22705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2430.00000 0.44044 9.00351 9.27893 10.90439 FLUC PROP> 0.72665 0.08674 8.74203 0.47720 264.16027 FLUC INTERN> 6.58788 7.35744 0.00000 4.16511 4.14588 FLUC EXTERN> 6.33216 6.67918 0.00000 2.17954 0.00000 FLUC PRESS> 0.00000 176.10685 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.22018135E-05 -4.22018135E-05 E AT STEP 0 : -397.54127 -397.54127 CORR. COEFFICIENT : -0.14045111 -0.14045111 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.18954 256.48809 -656.67763 310.63942 DYNA PROP> 20.91718 -398.51501 263.31630 1.67452 401.56223 DYNA INTERN> 75.87779 108.24053 0.00000 36.69074 37.88854 DYNA EXTERN> -165.42244 -487.10247 0.00000 -262.85032 0.00000 DYNA PRESS> 0.00000 -267.70815 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 -399.46116 238.24262 -637.70377 288.54185 DYNA PROP> 21.74451 -397.46589 245.54576 1.99527 652.70687 DYNA INTERN> 90.32997 101.63922 0.00000 35.30161 40.08015 DYNA EXTERN> -169.29732 -474.07505 0.00000 -261.68235 0.00000 DYNA PRESS> 0.00000 -435.13792 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 -400.50951 256.71627 -657.22579 310.91578 DYNA PROP> 20.41777 -397.53867 263.10125 2.97084 57.88944 DYNA INTERN> 72.96373 110.85662 0.00000 31.54442 34.52966 DYNA EXTERN> -175.41369 -461.11361 0.00000 -270.59291 0.00000 DYNA PRESS> 0.00000 -38.59296 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.50951 256.71627 -657.22579 310.91578 DYNA PROP> 20.41777 -398.66947 263.10125 1.84005 57.88944 DYNA INTERN> 72.96373 110.85662 0.00000 31.54442 34.52966 DYNA EXTERN> -175.41369 -461.11361 0.00000 -270.59291 0.00000 DYNA PRESS> 0.00000 -38.59296 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 -399.65082 231.89037 -631.54120 280.84848 DYNA PROP> 21.42164 -397.36349 239.08987 2.28733 311.71056 DYNA INTERN> 80.75300 115.95519 0.00000 32.71914 41.49421 DYNA EXTERN> -171.58039 -464.97005 0.00000 -265.91229 0.00000 DYNA PRESS> 0.00000 -207.80704 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 -400.33375 244.29901 -644.63275 295.87690 DYNA PROP> 21.01723 -397.63846 251.14127 2.69529 447.30662 DYNA INTERN> 81.15601 104.94348 0.00000 37.20421 33.41663 DYNA EXTERN> -167.82650 -465.17120 0.00000 -268.35538 0.00000 DYNA PRESS> 0.00000 -298.20442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.33375 244.29901 -644.63275 295.87690 DYNA PROP> 21.01723 -401.12804 251.14127 -0.79429 447.30662 DYNA INTERN> 81.15601 104.94348 0.00000 37.20421 33.41663 DYNA EXTERN> -167.82650 -465.17120 0.00000 -268.35538 0.00000 DYNA PRESS> 0.00000 -298.20442 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 -400.12340 246.39027 -646.51368 298.40969 DYNA PROP> 21.14777 -397.53537 253.32328 2.58803 -135.47174 DYNA INTERN> 88.56896 103.09584 0.00000 32.39884 38.17384 DYNA EXTERN> -164.78423 -479.19354 0.00000 -264.77339 0.00000 DYNA PRESS> 0.00000 90.31449 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 -400.01338 249.11867 -649.13204 301.71412 DYNA PROP> 21.89640 -397.64813 256.46629 2.36525 158.20963 DYNA INTERN> 76.66859 116.28171 0.00000 28.20042 38.20404 DYNA EXTERN> -159.66158 -481.12304 0.00000 -267.70219 0.00000 DYNA PRESS> 0.00000 -105.47309 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.01338 249.11867 -649.13204 301.71412 DYNA PROP> 21.89640 -395.07248 256.46629 4.94089 158.20963 DYNA INTERN> 76.66859 116.28171 0.00000 28.20042 38.20404 DYNA EXTERN> -159.66158 -481.12304 0.00000 -267.70219 0.00000 DYNA PRESS> 0.00000 -105.47309 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 -399.82188 242.56132 -642.38320 293.77234 DYNA PROP> 21.90268 -397.69477 250.12181 2.12711 485.09032 DYNA INTERN> 86.46862 110.30146 0.00000 29.76970 36.36667 DYNA EXTERN> -159.86842 -480.66694 0.00000 -264.75430 0.00000 DYNA PRESS> 0.00000 -323.39355 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 -400.26561 256.19073 -656.45634 310.27927 DYNA PROP> 21.12197 -397.59250 263.05201 2.67311 230.17656 DYNA INTERN> 77.30870 112.81909 0.00000 33.18244 39.36899 DYNA EXTERN> -173.41567 -482.05734 0.00000 -263.66255 0.00000 DYNA PRESS> 0.00000 -153.45104 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.26561 256.19073 -656.45634 310.27927 DYNA PROP> 21.12197 -399.34110 263.05201 0.92452 230.17656 DYNA INTERN> 77.30870 112.81909 0.00000 33.18244 39.36899 DYNA EXTERN> -173.41567 -482.05734 0.00000 -263.66255 0.00000 DYNA PRESS> 0.00000 -153.45104 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 -399.89817 247.07269 -646.97086 299.23618 DYNA PROP> 21.05967 -397.49469 254.02981 2.40348 -174.04768 DYNA INTERN> 80.38654 115.25632 0.00000 33.93032 36.79860 DYNA EXTERN> -170.43605 -480.12902 0.00000 -262.77756 0.00000 DYNA PRESS> 0.00000 116.03178 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 -399.48955 248.70831 -648.19786 301.21713 DYNA PROP> 21.58533 -397.54141 256.16718 1.94814 340.60169 DYNA INTERN> 80.45510 112.42577 0.00000 44.22740 35.29143 DYNA EXTERN> -164.30820 -496.76388 0.00000 -259.52548 0.00000 DYNA PRESS> 0.00000 -227.06779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -399.90308 247.15739 -647.06047 299.33877 AVER PROP> 21.30522 -397.53482 254.26492 2.36826 258.51810 AVER INTERN> 81.26634 111.31529 0.00000 33.90919 37.65816 AVER EXTERN> -168.48662 -477.47268 0.00000 -265.25014 0.00000 AVER PRESS> 0.00000 -172.34540 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2432.00000 0.38479 8.88673 9.12827 10.76295 FLUC PROP> 0.62422 0.10799 8.67172 0.39538 249.05318 FLUC INTERN> 5.93582 7.14627 0.00000 3.93494 3.95060 FLUC EXTERN> 5.54792 7.10240 0.00000 2.52816 0.00000 FLUC PRESS> 0.00000 166.03545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -9.47327021E-05 -9.47327021E-05 E AT STEP 0 : -397.48741 -397.48741 CORR. COEFFICIENT : -0.25323904 -0.25323904 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -399.48955 248.70831 -648.19786 301.21713 DYNA PROP> 21.58533 -399.03304 256.16718 0.45652 340.60169 DYNA INTERN> 80.45510 112.42577 0.00000 44.22740 35.29143 DYNA EXTERN> -164.30820 -496.76388 0.00000 -259.52548 0.00000 DYNA PRESS> 0.00000 -227.06779 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 -400.35519 243.10506 -643.46025 294.43088 DYNA PROP> 20.88443 -397.55780 249.82076 2.79739 319.01067 DYNA INTERN> 87.70389 107.73515 0.00000 30.74788 39.02625 DYNA EXTERN> -166.94667 -478.06942 0.00000 -263.65733 0.00000 DYNA PRESS> 0.00000 -212.67378 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 -399.62091 234.82264 -634.44355 284.39983 DYNA PROP> 21.35317 -397.43980 242.02355 2.18111 -285.83328 DYNA INTERN> 81.92622 116.37911 0.00000 40.45084 39.03264 DYNA EXTERN> -167.49998 -487.26533 0.00000 -257.46706 0.00000 DYNA PRESS> 0.00000 190.55552 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98892 OLD TEMPERATURE - 284.3998 NEW TEMPERATURE - 278.1307 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.3143482 VELOCITY : -1.97864820E-14 2.42087307E-14 1.34549339E-02 ANGULAR MOMENTUM : -838.74626 152.98615 3.33536930E-10 KINETIC ENERGY : 0.31836546 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.08110 228.36245 -634.44355 276.57572 DYNA PROP> 21.35317 -403.67658 235.56209 2.40452 -286.47146 DYNA INTERN> 81.92622 116.37911 0.00000 40.45084 39.03264 DYNA EXTERN> -167.49998 -487.26533 0.00000 -257.46706 0.00000 DYNA PRESS> 0.00000 190.98097 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 -406.26005 256.05535 -662.31540 310.11531 DYNA PROP> 20.45176 -403.91113 262.82622 2.34892 7.18984 DYNA INTERN> 74.77000 109.84992 0.00000 33.07979 35.40180 DYNA EXTERN> -176.92607 -479.12832 0.00000 -259.36251 0.00000 DYNA PRESS> 0.00000 -4.79323 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 -406.24132 238.32783 -644.56915 288.64506 DYNA PROP> 20.71529 -403.63072 244.93840 2.61060 259.14136 DYNA INTERN> 80.33023 109.57052 0.00000 36.30956 41.37252 DYNA EXTERN> -182.01943 -473.46622 0.00000 -256.66632 0.00000 DYNA PRESS> 0.00000 -172.76090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.24132 238.32783 -644.56915 288.64506 DYNA PROP> 20.71529 -403.41032 244.93840 2.83100 259.14136 DYNA INTERN> 80.33023 109.57052 0.00000 36.30956 41.37252 DYNA EXTERN> -182.01943 -473.46622 0.00000 -256.66632 0.00000 DYNA PRESS> 0.00000 -172.76090 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 -405.09394 229.12126 -634.21521 277.49474 DYNA PROP> 22.27069 -403.83018 237.30481 1.26376 355.03611 DYNA INTERN> 80.88467 130.24275 0.00000 32.17642 43.71644 DYNA EXTERN> -172.34924 -487.29380 0.00000 -261.59244 0.00000 DYNA PRESS> 0.00000 -236.69074 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 -406.03480 242.20463 -648.23943 293.34035 DYNA PROP> 21.82737 -403.82232 249.66729 2.21248 599.03166 DYNA INTERN> 76.98300 105.60798 0.00000 35.79458 47.49979 DYNA EXTERN> -178.08167 -476.47529 0.00000 -259.56783 0.00000 DYNA PRESS> 0.00000 -399.35444 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.03480 242.20463 -648.23943 293.34035 DYNA PROP> 21.82737 -402.37910 249.66729 3.65570 599.03166 DYNA INTERN> 76.98300 105.60798 0.00000 35.79458 47.49979 DYNA EXTERN> -178.08167 -476.47529 0.00000 -259.56783 0.00000 DYNA PRESS> 0.00000 -399.35444 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 -406.77839 250.92175 -657.70015 303.89788 DYNA PROP> 20.83712 -403.83197 257.68799 2.94643 94.34725 DYNA INTERN> 81.44658 111.13596 0.00000 32.51845 33.88504 DYNA EXTERN> -182.23761 -473.40123 0.00000 -261.04734 0.00000 DYNA PRESS> 0.00000 -62.89817 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 -406.69735 255.76685 -662.46420 309.76591 DYNA PROP> 21.07207 -403.97628 262.71912 2.72107 -127.72702 DYNA INTERN> 77.99303 107.14705 0.00000 27.73153 32.57644 DYNA EXTERN> -172.16159 -474.59301 0.00000 -261.15765 0.00000 DYNA PRESS> 0.00000 85.15134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.69735 255.76685 -662.46420 309.76591 DYNA PROP> 21.07207 -403.80089 262.71912 2.89646 -127.72702 DYNA INTERN> 77.99303 107.14705 0.00000 27.73153 32.57644 DYNA EXTERN> -172.16159 -474.59301 0.00000 -261.15765 0.00000 DYNA PRESS> 0.00000 85.15134 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 -406.42914 232.76706 -639.19620 281.91026 DYNA PROP> 21.79297 -404.00236 240.10710 2.42678 322.32290 DYNA INTERN> 85.27323 116.14561 0.00000 38.46206 44.52462 DYNA EXTERN> -178.13654 -484.03735 0.00000 -261.42781 0.00000 DYNA PRESS> 0.00000 -214.88193 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 -406.57200 257.84014 -664.41214 312.27693 DYNA PROP> 20.74732 -403.94668 264.90872 2.62532 275.31447 DYNA INTERN> 68.70996 107.94884 0.00000 36.20128 33.91186 DYNA EXTERN> -167.09521 -484.46126 0.00000 -259.62762 0.00000 DYNA PRESS> 0.00000 -183.54298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -404.97769 246.22714 -651.20483 298.21211 AVER PROP> 21.29203 -402.59979 253.36134 2.37790 256.23583 AVER INTERN> 82.10976 109.13907 0.00000 33.68551 37.47127 AVER EXTERN> -172.51035 -480.87911 0.00000 -260.22097 0.00000 AVER PRESS> 0.00000 -170.82389 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2434.00000 2.57772 9.58377 9.61742 11.60716 FLUC PROP> 0.63617 2.54628 9.35414 0.41440 277.21332 FLUC INTERN> 6.18080 7.36515 0.00000 3.80886 4.24293 FLUC EXTERN> 6.96635 6.58425 0.00000 1.79878 0.00000 FLUC PRESS> 0.00000 184.80888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.22238905E-03 -6.22238905E-03 E AT STEP 0 : -399.48549 -399.48549 CORR. COEFFICIENT : -0.70544095 -0.70544095 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.57200 257.84014 -664.41214 312.27693 DYNA PROP> 20.74732 -407.75332 264.90872 -1.18132 275.31447 DYNA INTERN> 68.70996 107.94884 0.00000 36.20128 33.91186 DYNA EXTERN> -167.09521 -484.46126 0.00000 -259.62762 0.00000 DYNA PRESS> 0.00000 -183.54298 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 -406.64062 243.30849 -649.94910 294.67725 DYNA PROP> 21.57990 -403.93367 250.44907 2.70694 -105.10276 DYNA INTERN> 83.19808 113.47609 0.00000 32.08007 38.47402 DYNA EXTERN> -170.40507 -486.34942 0.00000 -260.42287 0.00000 DYNA PRESS> 0.00000 70.06851 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 -406.58997 245.66365 -652.25362 297.52966 DYNA PROP> 21.21324 -403.95127 252.77651 2.63870 63.21740 DYNA INTERN> 81.24341 108.20079 0.00000 30.52538 38.49673 DYNA EXTERN> -164.97022 -486.67798 0.00000 -259.07174 0.00000 DYNA PRESS> 0.00000 -42.14493 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.58997 245.66365 -652.25362 297.52966 DYNA PROP> 21.21324 -403.27719 252.77651 3.31278 63.21740 DYNA INTERN> 81.24341 108.20079 0.00000 30.52538 38.49673 DYNA EXTERN> -164.97022 -486.67798 0.00000 -259.07174 0.00000 DYNA PRESS> 0.00000 -42.14493 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 -406.82302 241.38444 -648.20745 292.34699 DYNA PROP> 20.84344 -403.95387 248.14625 2.86915 512.60712 DYNA INTERN> 80.21720 107.70925 0.00000 26.32724 42.50167 DYNA EXTERN> -178.42726 -462.24994 0.00000 -264.28561 0.00000 DYNA PRESS> 0.00000 -341.73808 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 -405.83116 245.47080 -651.30196 297.29609 DYNA PROP> 21.76485 -403.62717 253.02324 2.20400 72.67025 DYNA INTERN> 76.52388 108.30858 0.00000 27.43895 43.71682 DYNA EXTERN> -172.15368 -476.56651 0.00000 -258.57000 0.00000 DYNA PRESS> 0.00000 -48.44683 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.83116 245.47080 -651.30196 297.29609 DYNA PROP> 21.76485 -403.95939 253.02324 1.87177 72.67025 DYNA INTERN> 76.52388 108.30858 0.00000 27.43895 43.71682 DYNA EXTERN> -172.15368 -476.56651 0.00000 -258.57000 0.00000 DYNA PRESS> 0.00000 -48.44683 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 -406.84676 254.47069 -661.31745 308.19610 DYNA PROP> 20.72384 -403.57248 261.06139 3.27428 25.99226 DYNA INTERN> 72.30537 106.04480 0.00000 33.52734 43.82255 DYNA EXTERN> -171.79732 -485.32367 0.00000 -259.89652 0.00000 DYNA PRESS> 0.00000 -17.32817 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 -406.13719 238.59737 -644.73456 288.97150 DYNA PROP> 22.22984 -403.83793 246.09444 2.29926 284.31297 DYNA INTERN> 86.55248 108.75102 0.00000 34.27966 46.45128 DYNA EXTERN> -178.23583 -478.37031 0.00000 -264.16287 0.00000 DYNA PRESS> 0.00000 -189.54198 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.13719 238.59737 -644.73456 288.97150 DYNA PROP> 22.22984 -403.30624 246.09444 2.83095 284.31297 DYNA INTERN> 86.55248 108.75102 0.00000 34.27966 46.45128 DYNA EXTERN> -178.23583 -478.37031 0.00000 -264.16287 0.00000 DYNA PRESS> 0.00000 -189.54198 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 -406.77887 252.70351 -659.48237 306.05581 DYNA PROP> 21.08583 -403.92219 259.80692 2.85667 329.43598 DYNA INTERN> 79.20605 117.98400 0.00000 27.03864 31.51085 DYNA EXTERN> -173.81628 -476.86120 0.00000 -264.54443 0.00000 DYNA PRESS> 0.00000 -219.62399 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 -406.87854 249.92614 -656.80468 302.69207 DYNA PROP> 20.83710 -403.99213 256.90487 2.88641 163.54786 DYNA INTERN> 79.73643 98.55025 0.00000 38.22285 40.95167 DYNA EXTERN> -171.34597 -476.02276 0.00000 -266.89716 0.00000 DYNA PRESS> 0.00000 -109.03191 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87854 249.92614 -656.80468 302.69207 DYNA PROP> 20.83710 -403.36592 256.90487 3.51262 163.54786 DYNA INTERN> 79.73643 98.55025 0.00000 38.22285 40.95167 DYNA EXTERN> -171.34597 -476.02276 0.00000 -266.89716 0.00000 DYNA PRESS> 0.00000 -109.03191 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 -406.35693 241.65906 -648.01598 292.67959 DYNA PROP> 21.32531 -404.06425 249.03935 2.29267 153.54311 DYNA INTERN> 75.82036 120.46522 0.00000 32.75619 42.69224 DYNA EXTERN> -176.60716 -474.89043 0.00000 -268.25240 0.00000 DYNA PRESS> 0.00000 -102.36207 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 -405.61381 237.44945 -643.06326 287.58122 DYNA PROP> 22.57312 -403.93080 245.48859 1.68301 354.29511 DYNA INTERN> 86.28071 115.65955 0.00000 35.81172 30.24964 DYNA EXTERN> -166.94080 -483.69479 0.00000 -260.42928 0.00000 DYNA PRESS> 0.00000 -236.19674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.34954 244.18932 -650.53885 295.74405 AVER PROP> 21.65421 -403.90341 251.52544 2.44612 254.25809 AVER INTERN> 82.31097 108.77494 0.00000 32.88261 38.22295 AVER EXTERN> -170.24889 -479.91261 0.00000 -262.56882 0.00000 AVER PRESS> 0.00000 -169.50539 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2436.00000 0.40666 8.12127 8.35336 9.83588 FLUC PROP> 0.61588 0.15736 7.87768 0.41484 285.22716 FLUC INTERN> 6.52603 6.83644 0.00000 3.59488 4.27319 FLUC EXTERN> 7.09406 6.55484 0.00000 3.12519 0.00000 FLUC PRESS> 0.00000 190.15144 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.83267347E-05 -5.83267347E-05 E AT STEP 0 : -403.87422 -403.87422 CORR. COEFFICIENT : -0.10700141 -0.10700141 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.61381 237.44945 -643.06326 287.58122 DYNA PROP> 22.57312 -402.29297 245.48859 3.32084 354.29511 DYNA INTERN> 86.28071 115.65955 0.00000 35.81172 30.24964 DYNA EXTERN> -166.94080 -483.69479 0.00000 -260.42928 0.00000 DYNA PRESS> 0.00000 -236.19674 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 -406.73805 244.18480 -650.92284 295.73858 DYNA PROP> 20.94961 -403.82127 251.16367 2.91678 315.48497 DYNA INTERN> 83.71398 104.44355 0.00000 30.68404 38.86503 DYNA EXTERN> -155.26569 -496.48138 0.00000 -256.88238 0.00000 DYNA PRESS> 0.00000 -210.32331 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 -406.56526 251.57813 -658.14340 304.69284 DYNA PROP> 21.64532 -403.76900 258.61146 2.79627 -21.90117 DYNA INTERN> 79.52823 112.70483 0.00000 23.06883 31.35120 DYNA EXTERN> -177.86445 -470.76572 0.00000 -256.16630 0.00000 DYNA PRESS> 0.00000 14.60078 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.56526 251.57813 -658.14340 304.69284 DYNA PROP> 21.64532 -404.96984 258.61146 1.59542 -21.90117 DYNA INTERN> 79.52823 112.70483 0.00000 23.06883 31.35120 DYNA EXTERN> -177.86445 -470.76572 0.00000 -256.16630 0.00000 DYNA PRESS> 0.00000 14.60078 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 -406.92255 244.80431 -651.72686 296.48888 DYNA PROP> 21.31039 -403.66328 251.78601 3.25927 572.69224 DYNA INTERN> 81.38758 106.51970 0.00000 33.21116 41.18419 DYNA EXTERN> -178.41055 -477.27239 0.00000 -258.34655 0.00000 DYNA PRESS> 0.00000 -381.79482 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 -406.64611 254.31999 -660.96610 308.01357 DYNA PROP> 20.27722 -403.71616 261.23807 2.92995 200.46779 DYNA INTERN> 69.50710 113.34546 0.00000 33.13968 38.91963 DYNA EXTERN> -182.71363 -474.24672 0.00000 -258.91762 0.00000 DYNA PRESS> 0.00000 -133.64519 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.64611 254.31999 -660.96610 308.01357 DYNA PROP> 20.27722 -407.63896 261.23807 -0.99284 200.46779 DYNA INTERN> 69.50710 113.34546 0.00000 33.13968 38.91963 DYNA EXTERN> -182.71363 -474.24672 0.00000 -258.91762 0.00000 DYNA PRESS> 0.00000 -133.64519 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 -405.65955 242.70323 -648.36277 293.94421 DYNA PROP> 21.13509 -403.96960 250.58659 1.68995 -60.11026 DYNA INTERN> 73.58360 128.04273 0.00000 24.44384 32.00413 DYNA EXTERN> -167.42896 -476.35004 0.00000 -262.65806 0.00000 DYNA PRESS> 0.00000 40.07351 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 -406.87064 252.79079 -659.66143 306.16152 DYNA PROP> 20.39429 -404.06583 259.62664 2.80481 467.93550 DYNA INTERN> 78.01709 106.10113 0.00000 38.49022 34.67611 DYNA EXTERN> -165.23791 -481.60800 0.00000 -270.10007 0.00000 DYNA PRESS> 0.00000 -311.95700 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.87064 252.79079 -659.66143 306.16152 DYNA PROP> 20.39429 -402.76794 259.62664 4.10270 467.93550 DYNA INTERN> 78.01709 106.10113 0.00000 38.49022 34.67611 DYNA EXTERN> -165.23791 -481.60800 0.00000 -270.10007 0.00000 DYNA PRESS> 0.00000 -311.95700 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 -406.91987 245.46034 -652.38021 297.28342 DYNA PROP> 20.60006 -403.97867 252.06650 2.94120 622.71712 DYNA INTERN> 75.96459 110.86523 0.00000 42.00892 33.49634 DYNA EXTERN> -174.47845 -469.17721 0.00000 -271.05964 0.00000 DYNA PRESS> 0.00000 -415.14475 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 -406.48801 239.92437 -646.41238 290.57866 DYNA PROP> 21.27591 -404.15309 246.89504 2.33492 -49.53483 DYNA INTERN> 73.92446 111.27128 0.00000 41.82494 32.93431 DYNA EXTERN> -164.81924 -469.19612 0.00000 -272.35201 0.00000 DYNA PRESS> 0.00000 33.02322 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.04213 OLD TEMPERATURE - 290.5787 NEW TEMPERATURE - 315.5758 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7447583 VELOCITY : 2.67669531E-14 -1.21842585E-14 3.74458074E-03 ANGULAR MOMENTUM : -140.14482 -142.11519 -6.45616898E-11 KINETIC ENERGY : 2.46586449E-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> 1218800 2437.60000 -385.92088 260.49150 -646.41238 315.48806 DYNA PROP> 21.27591 -383.59506 267.46793 2.32582 -46.85113 DYNA INTERN> 73.92446 111.27128 0.00000 41.82494 32.93431 DYNA EXTERN> -164.81924 -469.19612 0.00000 -272.35201 0.00000 DYNA PRESS> 0.00000 31.23408 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 -385.90379 245.01104 -630.91483 296.73926 DYNA PROP> 21.45332 -383.14084 252.20704 2.76296 502.57525 DYNA INTERN> 85.69833 94.95000 0.00000 40.69957 39.82913 DYNA EXTERN> -156.23862 -465.69964 0.00000 -270.15359 0.00000 DYNA PRESS> 0.00000 -335.05016 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 -385.61262 243.59367 -629.20628 295.02265 DYNA PROP> 21.85427 -383.15178 251.05244 2.46083 -42.62980 DYNA INTERN> 76.14259 119.50292 0.00000 42.07749 40.23043 DYNA EXTERN> -158.86929 -479.53345 0.00000 -268.75697 0.00000 DYNA PRESS> 0.00000 28.41987 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.19881 244.87241 -647.07122 296.57136 AVER PROP> 21.53107 -399.76501 252.17355 2.43381 256.80997 AVER INTERN> 79.91273 110.39294 0.00000 35.26490 36.83562 AVER EXTERN> -169.26379 -476.12792 0.00000 -264.08570 0.00000 AVER PRESS> 0.00000 -171.20665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2438.00000 8.26478 9.42616 11.01567 11.41627 FLUC PROP> 0.65618 8.26497 9.23796 0.43987 261.19177 FLUC INTERN> 5.92863 7.34247 0.00000 6.48663 3.78106 FLUC EXTERN> 6.66416 8.10434 0.00000 6.59445 0.00000 FLUC PRESS> 0.00000 174.12784 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.96118004E-02 1.96118004E-02 E AT STEP 0 : -409.58071 -409.58071 CORR. COEFFICIENT : 0.68499178 0.68499178 VELOCITIES HAVE BEEN SCALED - 0.99208 OLD TEMPERATURE - 295.0226 NEW TEMPERATURE - 290.3686 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7442623 VELOCITY : -6.37117132E-15 -2.74471339E-15 -3.31053786E-04 ANGULAR MOMENTUM : -44.430577 -17.348287 5.32045954E-11 KINETIC ENERGY : 1.92734707E-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> 1219000 2438.00000 -389.45852 239.74776 -629.20628 290.36477 DYNA PROP> 21.85427 -386.96990 247.20507 2.48862 -43.19112 DYNA INTERN> 76.14259 119.50292 0.00000 42.07749 40.23043 DYNA EXTERN> -158.86929 -479.53345 0.00000 -268.75697 0.00000 DYNA PRESS> 0.00000 28.79408 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 -389.43745 258.25988 -647.69734 312.78528 DYNA PROP> 21.02155 -386.76778 265.28234 2.66967 326.12274 DYNA INTERN> 72.85999 113.92330 0.00000 33.56572 31.33755 DYNA EXTERN> -163.64095 -472.19541 0.00000 -263.54753 0.00000 DYNA PRESS> 0.00000 -217.41516 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 -390.08141 247.38948 -637.47089 299.61985 DYNA PROP> 20.20272 -386.74506 253.74413 3.33635 86.35718 DYNA INTERN> 77.26076 117.04627 0.00000 33.81193 36.56853 DYNA EXTERN> -166.41472 -468.02610 0.00000 -267.71757 0.00000 DYNA PRESS> 0.00000 -57.57145 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -390.08141 247.38948 -637.47089 299.61985 DYNA PROP> 20.20272 -387.80295 253.74413 2.27846 86.35718 DYNA INTERN> 77.26076 117.04627 0.00000 33.81193 36.56853 DYNA EXTERN> -166.41472 -468.02610 0.00000 -267.71757 0.00000 DYNA PRESS> 0.00000 -57.57145 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 -389.09397 250.81755 -639.91152 303.77168 DYNA PROP> 21.42698 -386.76885 257.99833 2.32513 -23.36399 DYNA INTERN> 78.55929 105.82034 0.00000 30.66905 36.06515 DYNA EXTERN> -156.74826 -473.18130 0.00000 -261.09580 0.00000 DYNA PRESS> 0.00000 15.57600 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 -389.37572 251.22245 -640.59817 304.26206 DYNA PROP> 21.17113 -386.67364 258.15793 2.70209 404.59895 DYNA INTERN> 84.86871 99.99025 0.00000 39.14384 31.14808 DYNA EXTERN> -162.69991 -469.41128 0.00000 -263.63786 0.00000 DYNA PRESS> 0.00000 -269.73263 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -389.37572 251.22245 -640.59817 304.26206 DYNA PROP> 21.17113 -385.50076 258.15793 3.87496 404.59895 DYNA INTERN> 84.86871 99.99025 0.00000 39.14384 31.14808 DYNA EXTERN> -162.69991 -469.41128 0.00000 -263.63786 0.00000 DYNA PRESS> 0.00000 -269.73263 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 -389.25489 253.90164 -643.15653 307.50690 DYNA PROP> 20.72415 -386.92613 260.93936 2.32875 362.62704 DYNA INTERN> 76.08666 114.01622 0.00000 35.48429 34.22100 DYNA EXTERN> -173.39800 -464.76683 0.00000 -264.79986 0.00000 DYNA PRESS> 0.00000 -241.75136 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 -389.25182 248.07112 -637.32294 300.44540 DYNA PROP> 21.21712 -386.90689 255.33749 2.34493 277.48173 DYNA INTERN> 76.83146 107.37293 0.00000 42.67066 41.55399 DYNA EXTERN> -166.85533 -474.26621 0.00000 -264.63044 0.00000 DYNA PRESS> 0.00000 -184.98782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99146 OLD TEMPERATURE - 300.4454 NEW TEMPERATURE - 295.3361 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7084977 VELOCITY : -8.43856059E-15 2.58057099E-15 3.12507811E-03 ANGULAR MOMENTUM : -46.619456 17.461738 1.44269483E-10 KINETIC ENERGY : 1.71745182E-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> 1219600 2439.20000 -393.49062 243.83232 -637.32294 295.31169 DYNA PROP> 21.21712 -391.07036 251.09797 2.42026 277.07223 DYNA INTERN> 76.83146 107.37293 0.00000 42.67066 41.55399 DYNA EXTERN> -166.85533 -474.26621 0.00000 -264.63044 0.00000 DYNA PRESS> 0.00000 -184.71482 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 -392.46021 229.79750 -622.25771 278.31375 DYNA PROP> 22.57785 -391.06807 237.91392 1.39214 719.33127 DYNA INTERN> 94.56226 112.77011 0.00000 35.31124 45.60183 DYNA EXTERN> -175.96271 -471.02498 0.00000 -263.51546 0.00000 DYNA PRESS> 0.00000 -479.55418 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 -393.47517 259.22779 -652.70296 313.95754 DYNA PROP> 21.23577 -391.13990 266.55090 2.33526 319.46326 DYNA INTERN> 78.23084 105.73551 0.00000 39.29819 38.39012 DYNA EXTERN> -174.00096 -474.55492 0.00000 -265.80174 0.00000 DYNA PRESS> 0.00000 -212.97550 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99190 OLD TEMPERATURE - 313.9575 NEW TEMPERATURE - 308.8894 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.7125531 VELOCITY : -2.74382955E-15 -7.16923481E-15 -6.34144878E-04 ANGULAR MOMENTUM : 10.809470 16.950603 -7.51696384E-12 KINETIC ENERGY : 7.07195985E-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> 1219800 2439.60000 -397.66099 255.04197 -652.70296 308.88798 DYNA PROP> 21.23577 -395.22320 262.36339 2.43779 318.85185 DYNA INTERN> 78.23084 105.73551 0.00000 39.29819 38.39012 DYNA EXTERN> -174.00096 -474.55492 0.00000 -265.80174 0.00000 DYNA PRESS> 0.00000 -212.56790 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 -398.21080 257.20839 -655.41919 311.51179 DYNA PROP> 21.09304 -395.42486 264.05417 2.78595 235.54755 DYNA INTERN> 80.11131 91.72804 0.00000 44.40848 37.61495 DYNA EXTERN> -162.91709 -482.34627 0.00000 -264.01863 0.00000 DYNA PRESS> 0.00000 -157.03170 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 -398.09741 243.57993 -641.67734 295.00601 DYNA PROP> 21.17886 -395.44468 250.59695 2.65273 -216.95327 DYNA INTERN> 73.65114 117.41461 0.00000 36.59682 38.66955 DYNA EXTERN> -163.47614 -481.29304 0.00000 -263.24028 0.00000 DYNA PRESS> 0.00000 144.63551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -391.80078 248.28800 -640.08878 300.70808 AVER PROP> 21.40675 -389.40390 255.48028 2.39688 243.17713 AVER INTERN> 80.15325 109.43372 0.00000 37.59160 37.73163 AVER EXTERN> -166.47667 -473.69055 0.00000 -264.83176 0.00000 AVER PRESS> 0.00000 -162.11809 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2440.00000 3.47652 8.73294 9.53035 10.57670 FLUC PROP> 0.63337 3.45989 8.50957 0.40806 247.00531 FLUC INTERN> 6.23806 7.50045 0.00000 4.51587 4.28080 FLUC EXTERN> 5.84068 5.88901 0.00000 1.73843 0.00000 FLUC PRESS> 0.00000 164.67020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.03381077E-02 -1.03381077E-02 E AT STEP 0 : -384.22968 -384.22968 CORR. COEFFICIENT : -0.86255724 -0.86255724 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -398.09741 243.57993 -641.67734 295.00601 DYNA PROP> 21.17886 -398.19179 250.59695 -0.09438 -216.95327 DYNA INTERN> 73.65114 117.41461 0.00000 36.59682 38.66955 DYNA EXTERN> -163.47614 -481.29304 0.00000 -263.24028 0.00000 DYNA PRESS> 0.00000 144.63551 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 -398.14426 241.21558 -639.35985 292.14249 DYNA PROP> 21.25031 -395.50205 248.28588 2.64221 660.55315 DYNA INTERN> 82.64653 111.44452 0.00000 35.89229 35.56449 DYNA EXTERN> -169.52217 -465.83294 0.00000 -269.55257 0.00000 DYNA PRESS> 0.00000 -440.36877 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 -397.93465 251.06967 -649.00432 304.07703 DYNA PROP> 21.55016 -395.41462 258.10863 2.52002 367.83272 DYNA INTERN> 78.51178 105.14364 0.00000 37.69516 32.05221 DYNA EXTERN> -166.54774 -474.57439 0.00000 -261.28497 0.00000 DYNA PRESS> 0.00000 -245.22182 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.93465 251.06967 -649.00432 304.07703 DYNA PROP> 21.55016 -397.42319 258.10863 0.51146 367.83272 DYNA INTERN> 78.51178 105.14364 0.00000 37.69516 32.05221 DYNA EXTERN> -166.54774 -474.57439 0.00000 -261.28497 0.00000 DYNA PRESS> 0.00000 -245.22182 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 -397.94919 247.83405 -645.78324 300.15829 DYNA PROP> 21.65712 -395.46488 255.12417 2.48430 815.37639 DYNA INTERN> 92.17408 110.01204 0.00000 39.08077 37.27029 DYNA EXTERN> -177.82274 -479.29301 0.00000 -267.20466 0.00000 DYNA PRESS> 0.00000 -543.58426 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 -397.94129 247.68735 -645.62864 299.98062 DYNA PROP> 21.40198 -395.44358 255.05423 2.49771 87.35196 DYNA INTERN> 77.47705 108.86751 0.00000 41.99465 35.53273 DYNA EXTERN> -171.54519 -468.67209 0.00000 -269.28331 0.00000 DYNA PRESS> 0.00000 -58.23464 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.94129 247.68735 -645.62864 299.98062 DYNA PROP> 21.40198 -393.85946 255.05423 4.08183 87.35196 DYNA INTERN> 77.47705 108.86751 0.00000 41.99465 35.53273 DYNA EXTERN> -171.54519 -468.67209 0.00000 -269.28331 0.00000 DYNA PRESS> 0.00000 -58.23464 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 -398.21678 252.16060 -650.37739 305.39829 DYNA PROP> 21.34174 -395.35517 259.17424 2.86161 244.99383 DYNA INTERN> 77.87052 99.48538 0.00000 32.07309 36.99867 DYNA EXTERN> -157.92279 -477.13220 0.00000 -261.75005 0.00000 DYNA PRESS> 0.00000 -163.32922 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 -397.59944 233.85613 -631.45556 283.22926 DYNA PROP> 21.91875 -395.25554 241.27777 2.34390 843.08274 DYNA INTERN> 88.99621 111.10074 0.00000 41.51133 42.03387 DYNA EXTERN> -176.74558 -474.14102 0.00000 -264.21111 0.00000 DYNA PRESS> 0.00000 -562.05516 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.59944 233.85613 -631.45556 283.22926 DYNA PROP> 21.91875 -394.55646 241.27777 3.04298 843.08274 DYNA INTERN> 88.99621 111.10074 0.00000 41.51133 42.03387 DYNA EXTERN> -176.74558 -474.14102 0.00000 -264.21111 0.00000 DYNA PRESS> 0.00000 -562.05516 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 -398.25023 262.24232 -660.49256 317.60852 DYNA PROP> 21.43508 -395.22740 269.07909 3.02283 234.51487 DYNA INTERN> 81.31892 103.72324 0.00000 40.72980 34.51512 DYNA EXTERN> -172.42189 -487.28397 0.00000 -261.07379 0.00000 DYNA PRESS> 0.00000 -156.34325 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 -397.05452 243.29513 -640.34965 294.66108 DYNA PROP> 22.89388 -395.25278 251.15544 1.80174 281.76617 DYNA INTERN> 91.11844 107.56661 0.00000 39.31848 34.40076 DYNA EXTERN> -163.07847 -487.70319 0.00000 -261.97227 0.00000 DYNA PRESS> 0.00000 -187.84411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.05452 243.29513 -640.34965 294.66108 DYNA PROP> 22.89388 -393.77322 251.15544 3.28130 281.76617 DYNA INTERN> 91.11844 107.56661 0.00000 39.31848 34.40076 DYNA EXTERN> -163.07847 -487.70319 0.00000 -261.97227 0.00000 DYNA PRESS> 0.00000 -187.84411 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 -398.53545 253.70530 -652.24074 307.26910 DYNA PROP> 20.81777 -395.39338 260.19671 3.14206 441.80617 DYNA INTERN> 80.97315 105.37764 0.00000 39.93845 38.43509 DYNA EXTERN> -168.78432 -478.15367 0.00000 -270.02708 0.00000 DYNA PRESS> 0.00000 -294.53744 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 -397.12153 245.03186 -642.15339 296.76448 DYNA PROP> 21.92436 -395.25320 252.80612 1.86833 195.37833 DYNA INTERN> 76.47348 120.30462 0.00000 40.11919 34.91956 DYNA EXTERN> -173.19531 -479.60007 0.00000 -261.17487 0.00000 DYNA PRESS> 0.00000 -130.25222 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.79807 246.32758 -644.12565 298.33376 AVER PROP> 21.41413 -395.36637 253.62156 2.43170 259.46163 AVER INTERN> 79.88660 109.74228 0.00000 38.00530 37.14210 AVER EXTERN> -166.80513 -477.09009 0.00000 -265.00671 0.00000 AVER PRESS> 0.00000 -172.97442 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2442.00000 0.40295 8.33903 8.57288 10.09962 FLUC PROP> 0.61966 0.11815 8.10187 0.42163 267.78128 FLUC INTERN> 5.96429 6.62959 0.00000 3.81913 3.83693 FLUC EXTERN> 6.86470 5.98882 0.00000 2.72828 0.00000 FLUC PRESS> 0.00000 178.52085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.50959909E-04 2.50959909E-04 E AT STEP 0 : -395.49198 -395.49198 CORR. COEFFICIENT : 0.61317599 0.61317599 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.12153 245.03186 -642.15339 296.76448 DYNA PROP> 21.92436 -394.10842 252.80612 3.01311 195.37833 DYNA INTERN> 76.47348 120.30462 0.00000 40.11919 34.91956 DYNA EXTERN> -173.19531 -479.60007 0.00000 -261.17487 0.00000 DYNA PRESS> 0.00000 -130.25222 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 -398.20491 255.18083 -653.38574 309.05616 DYNA PROP> 20.44551 -395.21565 261.79862 2.98926 210.48448 DYNA INTERN> 71.57897 101.91041 0.00000 42.34523 31.55641 DYNA EXTERN> -159.13658 -478.20625 0.00000 -263.43394 0.00000 DYNA PRESS> 0.00000 -140.32299 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 -397.89914 249.08704 -646.98618 301.67581 DYNA PROP> 20.90310 -395.30198 255.91328 2.59716 -8.34371 DYNA INTERN> 75.61518 107.30426 0.00000 36.43004 36.02346 DYNA EXTERN> -165.23876 -472.65504 0.00000 -264.46531 0.00000 DYNA PRESS> 0.00000 5.56247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.89914 249.08704 -646.98618 301.67581 DYNA PROP> 20.90310 -396.56914 255.91328 1.33001 -8.34371 DYNA INTERN> 75.61518 107.30426 0.00000 36.43004 36.02346 DYNA EXTERN> -165.23876 -472.65504 0.00000 -264.46531 0.00000 DYNA PRESS> 0.00000 5.56247 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 -397.18819 241.86601 -639.05420 292.93024 DYNA PROP> 22.25698 -395.47729 249.36858 1.71090 407.91989 DYNA INTERN> 89.96413 98.94694 0.00000 41.52675 41.14309 DYNA EXTERN> -169.98772 -475.29066 0.00000 -265.35673 0.00000 DYNA PRESS> 0.00000 -271.94660 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 -397.24818 249.57976 -646.82794 302.27256 DYNA PROP> 21.38235 -395.24596 256.79379 2.00222 316.47680 DYNA INTERN> 78.20791 114.64396 0.00000 34.06115 43.24500 DYNA EXTERN> -173.31845 -479.92635 0.00000 -263.74116 0.00000 DYNA PRESS> 0.00000 -210.98454 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.24818 249.57976 -646.82794 302.27256 DYNA PROP> 21.38235 -395.38968 256.79379 1.85849 316.47680 DYNA INTERN> 78.20791 114.64396 0.00000 34.06115 43.24500 DYNA EXTERN> -173.31845 -479.92635 0.00000 -263.74116 0.00000 DYNA PRESS> 0.00000 -210.98454 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 -398.13705 244.32022 -642.45727 295.90260 DYNA PROP> 20.07705 -395.07673 250.46493 3.06031 588.75184 DYNA INTERN> 81.60159 107.92730 0.00000 41.62088 34.69169 DYNA EXTERN> -168.42888 -474.48686 0.00000 -265.38299 0.00000 DYNA PRESS> 0.00000 -392.50123 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 -397.70481 232.07824 -629.78306 281.07602 DYNA PROP> 20.31447 -395.23794 238.74750 2.46687 344.14321 DYNA INTERN> 77.72704 126.08193 0.00000 32.36633 45.32709 DYNA EXTERN> -172.31913 -473.77566 0.00000 -265.19066 0.00000 DYNA PRESS> 0.00000 -229.42880 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.70481 232.07824 -629.78306 281.07602 DYNA PROP> 20.31447 -394.91572 238.74750 2.78909 344.14321 DYNA INTERN> 77.72704 126.08193 0.00000 32.36633 45.32709 DYNA EXTERN> -172.31913 -473.77566 0.00000 -265.19066 0.00000 DYNA PRESS> 0.00000 -229.42880 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 -397.44688 243.22827 -640.67515 294.58010 DYNA PROP> 20.89062 -395.28843 250.30090 2.15846 507.74261 DYNA INTERN> 92.10483 108.87707 0.00000 30.50362 35.06202 DYNA EXTERN> -165.30011 -480.91557 0.00000 -261.00701 0.00000 DYNA PRESS> 0.00000 -338.49507 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 -397.52998 239.78317 -637.31315 290.40765 DYNA PROP> 20.97947 -395.20626 246.75491 2.32372 221.47391 DYNA INTERN> 83.04391 104.71051 0.00000 36.37068 32.78651 DYNA EXTERN> -156.59896 -477.43409 0.00000 -260.19172 0.00000 DYNA PRESS> 0.00000 -147.64928 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.52998 239.78317 -637.31315 290.40765 DYNA PROP> 20.97947 -395.41710 246.75491 2.11289 221.47391 DYNA INTERN> 83.04391 104.71051 0.00000 36.37068 32.78651 DYNA EXTERN> -156.59896 -477.43409 0.00000 -260.19172 0.00000 DYNA PRESS> 0.00000 -147.64928 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 -397.91799 249.68159 -647.59958 302.39589 DYNA PROP> 20.74969 -395.11756 256.04318 2.80043 75.65967 DYNA INTERN> 80.13044 111.46322 0.00000 32.31183 28.63137 DYNA EXTERN> -163.19994 -479.78465 0.00000 -257.15185 0.00000 DYNA PRESS> 0.00000 -50.43978 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 -397.02449 237.88758 -634.91207 288.11186 DYNA PROP> 21.70369 -395.15641 245.15226 1.86808 275.71125 DYNA INTERN> 82.50498 115.05670 0.00000 29.88712 35.85571 DYNA EXTERN> -163.07065 -471.64814 0.00000 -263.49779 0.00000 DYNA PRESS> 0.00000 -183.80750 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.57963 244.78754 -642.36716 296.46857 AVER PROP> 21.05267 -395.26313 251.73644 2.31650 243.23252 AVER INTERN> 80.04907 109.68874 0.00000 37.38531 36.24158 AVER EXTERN> -166.17510 -476.45563 0.00000 -263.10115 0.00000 AVER PRESS> 0.00000 -162.15501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2444.00000 0.35621 8.18525 8.39940 9.91337 FLUC PROP> 0.57701 0.09258 7.99813 0.36956 285.70234 FLUC INTERN> 6.03423 6.51039 0.00000 4.50523 4.14925 FLUC EXTERN> 6.69696 6.73001 0.00000 2.61595 0.00000 FLUC PRESS> 0.00000 190.46823 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.68252894E-04 1.68252894E-04 E AT STEP 0 : -395.34734 -395.34734 CORR. COEFFICIENT : 0.52460500 0.52460500 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.02449 237.88758 -634.91207 288.11186 DYNA PROP> 21.70369 -393.99830 245.15226 3.02619 275.71125 DYNA INTERN> 82.50498 115.05670 0.00000 29.88712 35.85571 DYNA EXTERN> -163.07065 -471.64814 0.00000 -263.49779 0.00000 DYNA PRESS> 0.00000 -183.80750 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 -397.17080 244.85283 -642.02362 296.54765 DYNA PROP> 21.47151 -395.14487 252.07609 2.02593 828.63671 DYNA INTERN> 90.07919 109.29260 0.00000 34.21481 32.26376 DYNA EXTERN> -177.08772 -467.71595 0.00000 -263.07031 0.00000 DYNA PRESS> 0.00000 -552.42447 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 -397.32102 240.58307 -637.90408 291.37643 DYNA PROP> 20.78437 -395.11732 247.56819 2.20370 -129.43375 DYNA INTERN> 73.39823 108.04091 0.00000 38.45602 29.16434 DYNA EXTERN> -153.74600 -474.09128 0.00000 -259.12630 0.00000 DYNA PRESS> 0.00000 86.28917 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.32102 240.58307 -637.90408 291.37643 DYNA PROP> 20.78437 -396.61716 247.56819 0.70385 -129.43375 DYNA INTERN> 73.39823 108.04091 0.00000 38.45602 29.16434 DYNA EXTERN> -153.74600 -474.09128 0.00000 -259.12630 0.00000 DYNA PRESS> 0.00000 86.28917 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 -397.62189 250.95150 -648.57339 303.93391 DYNA PROP> 20.72558 -395.27525 257.73898 2.34664 273.80412 DYNA INTERN> 85.75999 117.59815 0.00000 26.36232 27.46332 DYNA EXTERN> -168.28023 -468.64946 0.00000 -268.82748 0.00000 DYNA PRESS> 0.00000 -182.53608 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 -397.24105 237.30799 -634.54903 287.40990 DYNA PROP> 21.46095 -395.31101 244.44714 1.93004 543.28642 DYNA INTERN> 86.98673 102.79419 0.00000 42.65961 34.77360 DYNA EXTERN> -160.62998 -475.54063 0.00000 -265.59254 0.00000 DYNA PRESS> 0.00000 -362.19095 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.24105 237.30799 -634.54903 287.40990 DYNA PROP> 21.46095 -394.44135 244.44714 2.79970 543.28642 DYNA INTERN> 86.98673 102.79419 0.00000 42.65961 34.77360 DYNA EXTERN> -160.62998 -475.54063 0.00000 -265.59254 0.00000 DYNA PRESS> 0.00000 -362.19095 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 -397.16943 239.50199 -636.67142 290.06711 DYNA PROP> 21.30036 -395.26666 246.80310 1.90277 860.44799 DYNA INTERN> 78.14192 124.80064 0.00000 34.66281 33.94742 DYNA EXTERN> -171.55656 -469.63138 0.00000 -267.03627 0.00000 DYNA PRESS> 0.00000 -573.63199 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 -397.81334 250.45711 -648.27045 303.33515 DYNA PROP> 20.60563 -395.18975 257.03060 2.62359 -74.51111 DYNA INTERN> 75.64347 104.35075 0.00000 26.64100 36.42803 DYNA EXTERN> -159.88761 -466.99168 0.00000 -264.45441 0.00000 DYNA PRESS> 0.00000 49.67407 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.81334 250.45711 -648.27045 303.33515 DYNA PROP> 20.60563 -395.03604 257.03060 2.77730 -74.51111 DYNA INTERN> 75.64347 104.35075 0.00000 26.64100 36.42803 DYNA EXTERN> -159.88761 -466.99168 0.00000 -264.45441 0.00000 DYNA PRESS> 0.00000 49.67407 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 -397.11864 243.89583 -641.01447 295.38860 DYNA PROP> 21.27448 -395.33852 251.08253 1.78011 105.55225 DYNA INTERN> 80.27380 116.53065 0.00000 31.71992 34.26068 DYNA EXTERN> -161.92214 -479.71243 0.00000 -262.16496 0.00000 DYNA PRESS> 0.00000 -70.36817 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 -397.37639 249.68913 -647.06552 302.40501 DYNA PROP> 20.64629 -395.05726 256.42409 2.31914 263.04397 DYNA INTERN> 76.32389 117.56726 0.00000 30.76184 34.99221 DYNA EXTERN> -172.70376 -473.19471 0.00000 -260.81225 0.00000 DYNA PRESS> 0.00000 -175.36265 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.37639 249.68913 -647.06552 302.40501 DYNA PROP> 20.64629 -395.87873 256.42409 1.49766 263.04397 DYNA INTERN> 76.32389 117.56726 0.00000 30.76184 34.99221 DYNA EXTERN> -172.70376 -473.19471 0.00000 -260.81225 0.00000 DYNA PRESS> 0.00000 -175.36265 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 -397.45742 242.92015 -640.37757 294.20693 DYNA PROP> 20.42772 -395.05667 249.62409 2.40075 547.71086 DYNA INTERN> 78.42624 110.93152 0.00000 41.86638 40.02537 DYNA EXTERN> -173.97539 -478.33860 0.00000 -259.31310 0.00000 DYNA PRESS> 0.00000 -365.14057 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 -397.01539 242.81649 -639.83187 294.08138 DYNA PROP> 21.25514 -395.20516 250.08504 1.81022 46.61243 DYNA INTERN> 79.91017 130.17269 0.00000 37.68446 23.44714 DYNA EXTERN> -184.09599 -463.05758 0.00000 -263.89277 0.00000 DYNA PRESS> 0.00000 -31.07496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.44822 245.44913 -642.89735 297.26985 AVER PROP> 20.97241 -395.16193 252.31045 2.28629 254.12607 AVER INTERN> 79.92061 110.77392 0.00000 36.65515 34.98882 AVER EXTERN> -167.59362 -474.84654 0.00000 -262.79569 0.00000 AVER PRESS> 0.00000 -169.41738 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2446.00000 0.41467 8.91459 9.17009 10.79669 FLUC PROP> 0.67812 0.10251 8.65726 0.44148 321.20022 FLUC INTERN> 6.43142 7.67704 0.00000 4.20417 3.87080 FLUC EXTERN> 6.90027 5.88087 0.00000 2.96785 0.00000 FLUC PRESS> 0.00000 214.13348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.31482057E-04 1.31482057E-04 E AT STEP 0 : -395.22773 -395.22773 CORR. COEFFICIENT : 0.37025134 0.37025134 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.01539 242.81649 -639.83187 294.08138 DYNA PROP> 21.25514 -396.42121 250.08504 0.59418 46.61243 DYNA INTERN> 79.91017 130.17269 0.00000 37.68446 23.44714 DYNA EXTERN> -184.09599 -463.05758 0.00000 -263.89277 0.00000 DYNA PRESS> 0.00000 -31.07496 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 -397.03863 232.97231 -630.01094 282.15884 DYNA PROP> 20.51428 -394.93270 239.96351 2.10593 207.86986 DYNA INTERN> 76.99357 128.86652 0.00000 38.26998 33.16971 DYNA EXTERN> -170.93902 -480.14102 0.00000 -256.23067 0.00000 DYNA PRESS> 0.00000 -138.57991 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 -397.21032 252.96553 -650.17584 306.37315 DYNA PROP> 21.12004 -395.14292 259.87664 2.06739 287.13692 DYNA INTERN> 79.76637 99.58212 0.00000 32.59350 46.43278 DYNA EXTERN> -170.71976 -476.95024 0.00000 -260.88061 0.00000 DYNA PRESS> 0.00000 -191.42461 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.21032 252.96553 -650.17584 306.37315 DYNA PROP> 21.12004 -395.41063 259.87664 1.79969 287.13692 DYNA INTERN> 79.76637 99.58212 0.00000 32.59350 46.43278 DYNA EXTERN> -170.71976 -476.95024 0.00000 -260.88061 0.00000 DYNA PRESS> 0.00000 -191.42461 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 -397.60733 262.89932 -660.50666 318.40423 DYNA PROP> 20.63644 -395.10046 269.44656 2.50687 238.19610 DYNA INTERN> 83.98295 101.33922 0.00000 29.74019 31.62420 DYNA EXTERN> -159.18636 -485.01930 0.00000 -262.98756 0.00000 DYNA PRESS> 0.00000 -158.79740 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 -397.84946 245.12159 -642.97105 296.87315 DYNA PROP> 20.14898 -395.32452 251.42148 2.52494 741.16243 DYNA INTERN> 80.64222 104.32672 0.00000 43.23545 32.95664 DYNA EXTERN> -166.17110 -469.96872 0.00000 -267.99226 0.00000 DYNA PRESS> 0.00000 -494.10829 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.84946 245.12159 -642.97105 296.87315 DYNA PROP> 20.14898 -396.71482 251.42148 1.13464 741.16243 DYNA INTERN> 80.64222 104.32672 0.00000 43.23545 32.95664 DYNA EXTERN> -166.17110 -469.96872 0.00000 -267.99226 0.00000 DYNA PRESS> 0.00000 -494.10829 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 -397.78919 250.71309 -648.50227 303.64516 DYNA PROP> 20.08847 -395.31999 257.19234 2.46920 393.09842 DYNA INTERN> 83.38358 109.44112 0.00000 34.42533 37.51517 DYNA EXTERN> -176.22517 -470.03126 0.00000 -267.01104 0.00000 DYNA PRESS> 0.00000 -262.06561 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 -397.48024 246.96390 -644.44414 299.10443 DYNA PROP> 21.27893 -395.34365 253.69438 2.13658 590.12964 DYNA INTERN> 86.42617 107.93693 0.00000 31.71765 42.33965 DYNA EXTERN> -170.15054 -475.03285 0.00000 -267.68116 0.00000 DYNA PRESS> 0.00000 -393.41976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.48024 246.96390 -644.44414 299.10443 DYNA PROP> 21.27893 -394.17681 253.69438 3.30342 590.12964 DYNA INTERN> 86.42617 107.93693 0.00000 31.71765 42.33965 DYNA EXTERN> -170.15054 -475.03285 0.00000 -267.68116 0.00000 DYNA PRESS> 0.00000 -393.41976 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 -397.31181 230.01298 -627.32478 278.57472 DYNA PROP> 20.63586 -395.17890 236.86019 2.13290 83.60604 DYNA INTERN> 76.03199 116.33609 0.00000 40.60212 41.42440 DYNA EXTERN> -162.02460 -472.04889 0.00000 -267.64590 0.00000 DYNA PRESS> 0.00000 -55.73736 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 -397.53642 242.31370 -639.85012 293.47244 DYNA PROP> 20.17331 -395.09440 248.61412 2.44202 400.36553 DYNA INTERN> 85.75960 104.18651 0.00000 40.23816 36.88525 DYNA EXTERN> -168.54566 -472.30006 0.00000 -266.07393 0.00000 DYNA PRESS> 0.00000 -266.91035 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.53642 242.31370 -639.85012 293.47244 DYNA PROP> 20.17331 -394.97312 248.61412 2.56330 400.36553 DYNA INTERN> 85.75960 104.18651 0.00000 40.23816 36.88525 DYNA EXTERN> -168.54566 -472.30006 0.00000 -266.07393 0.00000 DYNA PRESS> 0.00000 -266.91035 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 -397.36332 249.70066 -647.06398 302.41898 DYNA PROP> 20.45518 -395.03129 256.02271 2.33204 329.41635 DYNA INTERN> 75.54410 114.77051 0.00000 34.72981 41.34568 DYNA EXTERN> -173.09774 -477.13534 0.00000 -263.22100 0.00000 DYNA PRESS> 0.00000 -219.61090 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 -396.74559 238.60289 -635.34848 288.97818 DYNA PROP> 21.05521 -395.19960 245.63095 1.54600 136.54006 DYNA INTERN> 73.06462 115.32011 0.00000 39.55939 37.03421 DYNA EXTERN> -161.53162 -477.44739 0.00000 -261.34780 0.00000 DYNA PRESS> 0.00000 -91.02671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.40252 246.03019 -643.43271 297.97358 AVER PROP> 20.66323 -395.18069 252.69338 2.22183 261.66201 AVER INTERN> 78.50204 110.72348 0.00000 37.49736 37.68891 AVER EXTERN> -167.66994 -475.96402 0.00000 -264.21054 0.00000 AVER PRESS> 0.00000 -174.44134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2448.00000 0.33471 9.78034 9.92335 11.84523 FLUC PROP> 0.56230 0.13527 9.61864 0.33437 288.52634 FLUC INTERN> 5.77788 7.30423 0.00000 4.66092 4.12786 FLUC EXTERN> 7.24880 7.38989 0.00000 3.83556 0.00000 FLUC PRESS> 0.00000 192.35090 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.39785462E-05 -2.39785462E-05 E AT STEP 0 : -395.16869 -395.16869 CORR. COEFFICIENT : -5.11710014E-02 -5.11710014E-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> 1224000 2448.00000 -396.74559 238.60289 -635.34848 288.97818 DYNA PROP> 21.05521 -393.91210 245.63095 2.83349 136.54006 DYNA INTERN> 73.06462 115.32011 0.00000 39.55939 37.03421 DYNA EXTERN> -161.53162 -477.44739 0.00000 -261.34780 0.00000 DYNA PRESS> 0.00000 -91.02671 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 -397.85700 245.05892 -642.91592 296.79726 DYNA PROP> 19.66649 -395.15051 251.01707 2.70649 381.22814 DYNA INTERN> 66.20532 109.62539 0.00000 29.45129 48.92283 DYNA EXTERN> -164.80821 -471.78958 0.00000 -260.52296 0.00000 DYNA PRESS> 0.00000 -254.15209 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 -397.41725 246.20878 -643.62604 298.18988 DYNA PROP> 20.15405 -395.18051 252.62418 2.23674 318.66021 DYNA INTERN> 70.59867 120.27628 0.00000 38.36455 37.47899 DYNA EXTERN> -174.27690 -470.31434 0.00000 -265.75329 0.00000 DYNA PRESS> 0.00000 -212.44014 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.41725 246.20878 -643.62604 298.18988 DYNA PROP> 20.15405 -396.44972 252.62418 0.96753 318.66021 DYNA INTERN> 70.59867 120.27628 0.00000 38.36455 37.47899 DYNA EXTERN> -174.27690 -470.31434 0.00000 -265.75329 0.00000 DYNA PRESS> 0.00000 -212.44014 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 -397.38161 246.02982 -643.41143 297.97314 DYNA PROP> 20.49926 -395.14863 252.51871 2.23298 642.95420 DYNA INTERN> 85.27318 115.33740 0.00000 31.84705 32.42256 DYNA EXTERN> -175.20815 -468.17835 0.00000 -264.90511 0.00000 DYNA PRESS> 0.00000 -428.63614 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 -396.83949 242.50625 -639.34574 293.70565 DYNA PROP> 20.70971 -395.06876 249.35526 1.77073 -380.04470 DYNA INTERN> 74.27345 115.36776 0.00000 35.91211 46.57172 DYNA EXTERN> -169.74639 -480.45573 0.00000 -261.26866 0.00000 DYNA PRESS> 0.00000 253.36314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.83949 242.50625 -639.34574 293.70565 DYNA PROP> 20.70971 -395.87256 249.35526 0.96693 -380.04470 DYNA INTERN> 74.27345 115.36776 0.00000 35.91211 46.57172 DYNA EXTERN> -169.74639 -480.45573 0.00000 -261.26866 0.00000 DYNA PRESS> 0.00000 253.36314 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 -397.11481 248.98652 -646.10133 301.55407 DYNA PROP> 20.61306 -395.10812 255.62142 2.00669 728.42514 DYNA INTERN> 79.85423 109.56097 0.00000 29.02406 40.30882 DYNA EXTERN> -169.79478 -465.24972 0.00000 -269.80491 0.00000 DYNA PRESS> 0.00000 -485.61676 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 -397.41617 236.56510 -633.98127 286.51016 DYNA PROP> 20.59404 -395.36868 243.07096 2.04749 144.91666 DYNA INTERN> 82.96679 109.42214 0.00000 37.39926 29.18436 DYNA EXTERN> -159.19946 -464.34446 0.00000 -269.40990 0.00000 DYNA PRESS> 0.00000 -96.61111 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.41617 236.56510 -633.98127 286.51016 DYNA PROP> 20.59404 -396.73281 243.07096 0.68336 144.91666 DYNA INTERN> 82.96679 109.42214 0.00000 37.39926 29.18436 DYNA EXTERN> -159.19946 -464.34446 0.00000 -269.40990 0.00000 DYNA PRESS> 0.00000 -96.61111 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 -397.61100 239.15961 -636.77062 289.65245 DYNA PROP> 20.25349 -395.27993 245.43223 2.33107 353.01458 DYNA INTERN> 82.36648 110.35825 0.00000 43.51555 39.57117 DYNA EXTERN> -167.42336 -475.20732 0.00000 -269.95138 0.00000 DYNA PRESS> 0.00000 -235.34305 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 -396.96945 245.20818 -642.17763 296.97802 DYNA PROP> 20.94704 -395.10356 252.04557 1.86590 384.88330 DYNA INTERN> 82.04154 108.38853 0.00000 37.68419 36.73417 DYNA EXTERN> -153.82427 -490.03448 0.00000 -263.16731 0.00000 DYNA PRESS> 0.00000 -256.58887 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.96945 245.20818 -642.17763 296.97802 DYNA PROP> 20.94704 -393.02951 252.04557 3.93994 384.88330 DYNA INTERN> 82.04154 108.38853 0.00000 37.68419 36.73417 DYNA EXTERN> -153.82427 -490.03448 0.00000 -263.16731 0.00000 DYNA PRESS> 0.00000 -256.58887 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 -397.39362 256.36431 -653.75793 310.48950 DYNA PROP> 20.51991 -394.95092 262.74332 2.44270 575.44085 DYNA INTERN> 83.29240 95.08069 0.00000 42.09823 34.68146 DYNA EXTERN> -168.29984 -480.15676 0.00000 -260.45410 0.00000 DYNA PRESS> 0.00000 -383.62723 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 -397.13882 247.92636 -645.06518 300.27009 DYNA PROP> 20.59519 -395.02901 254.60635 2.10980 320.00349 DYNA INTERN> 81.43580 106.70985 0.00000 42.80227 35.59554 DYNA EXTERN> -169.79597 -476.42943 0.00000 -265.38324 0.00000 DYNA PRESS> 0.00000 -213.33566 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.33784 247.42185 -644.75969 299.65905 AVER PROP> 20.33344 -395.16879 253.92656 2.16905 250.21287 AVER INTERN> 76.61781 111.72067 0.00000 34.95914 37.66152 AVER EXTERN> -164.34977 -476.58649 0.00000 -264.78258 0.00000 AVER PRESS> 0.00000 -166.80858 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2450.00000 0.36804 8.20508 8.42377 9.93739 FLUC PROP> 0.62520 0.11341 7.99339 0.38843 317.23414 FLUC INTERN> 6.64089 7.42762 0.00000 4.42710 4.59118 FLUC EXTERN> 7.47474 7.38940 0.00000 3.33853 0.00000 FLUC PRESS> 0.00000 211.48942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 4.37164139E-05 4.37164139E-05 E AT STEP 0 : -395.19067 -395.19067 CORR. COEFFICIENT : 0.11127388 0.11127388 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.13882 247.92636 -645.06518 300.27009 DYNA PROP> 20.59519 -392.73677 254.60635 4.40204 320.00349 DYNA INTERN> 81.43580 106.70985 0.00000 42.80227 35.59554 DYNA EXTERN> -169.79597 -476.42943 0.00000 -265.38324 0.00000 DYNA PRESS> 0.00000 -213.33566 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 -397.29916 255.73798 -653.03714 309.73094 DYNA PROP> 20.46423 -394.94944 262.24764 2.34972 307.18537 DYNA INTERN> 73.12352 108.02346 0.00000 36.21479 43.48909 DYNA EXTERN> -166.98815 -481.11715 0.00000 -265.78269 0.00000 DYNA PRESS> 0.00000 -204.79024 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 -397.00503 233.83981 -630.84484 283.20949 DYNA PROP> 21.38600 -394.88428 240.98514 2.12075 195.18608 DYNA INTERN> 86.16344 109.59245 0.00000 45.01097 34.73505 DYNA EXTERN> -163.33440 -481.44455 0.00000 -261.56779 0.00000 DYNA PRESS> 0.00000 -130.12406 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.00503 233.83981 -630.84484 283.20949 DYNA PROP> 21.38600 -395.84294 240.98514 1.16209 195.18608 DYNA INTERN> 86.16344 109.59245 0.00000 45.01097 34.73505 DYNA EXTERN> -163.33440 -481.44455 0.00000 -261.56779 0.00000 DYNA PRESS> 0.00000 -130.12406 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 -397.61392 248.98088 -646.59480 301.54724 DYNA PROP> 20.93974 -395.09751 255.79293 2.51641 535.61825 DYNA INTERN> 76.36429 109.96609 0.00000 40.85448 37.29949 DYNA EXTERN> -172.68327 -473.15652 0.00000 -265.23937 0.00000 DYNA PRESS> 0.00000 -357.07883 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 -397.43096 248.55365 -645.98460 301.02981 DYNA PROP> 20.91726 -394.97744 255.43263 2.45351 178.27921 DYNA INTERN> 82.92259 104.79259 0.00000 31.22738 35.43849 DYNA EXTERN> -160.03821 -478.17942 0.00000 -262.14803 0.00000 DYNA PRESS> 0.00000 -118.85281 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.43096 248.55365 -645.98460 301.02981 DYNA PROP> 20.91726 -394.16248 255.43263 3.26847 178.27921 DYNA INTERN> 82.92259 104.79259 0.00000 31.22738 35.43849 DYNA EXTERN> -160.03821 -478.17942 0.00000 -262.14803 0.00000 DYNA PRESS> 0.00000 -118.85281 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 -397.26883 250.02553 -647.29435 302.81244 DYNA PROP> 20.89456 -395.04850 256.93129 2.22033 10.08584 DYNA INTERN> 72.14463 108.36809 0.00000 36.13947 40.69496 DYNA EXTERN> -165.65080 -474.97751 0.00000 -264.01320 0.00000 DYNA PRESS> 0.00000 -6.72390 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 -397.80396 249.71696 -647.52092 302.43872 DYNA PROP> 20.73810 -395.13005 256.32436 2.67391 412.53533 DYNA INTERN> 85.66170 104.42147 0.00000 27.95957 29.90782 DYNA EXTERN> -168.29114 -467.86890 0.00000 -259.31144 0.00000 DYNA PRESS> 0.00000 -275.02355 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.80396 249.71696 -647.52092 302.43872 DYNA PROP> 20.73810 -397.90588 256.32436 -0.10193 412.53533 DYNA INTERN> 85.66170 104.42147 0.00000 27.95957 29.90782 DYNA EXTERN> -168.29114 -467.86890 0.00000 -259.31144 0.00000 DYNA PRESS> 0.00000 -275.02355 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 -397.14414 231.38600 -628.53014 280.23762 DYNA PROP> 21.54765 -395.18063 238.75452 1.96351 179.70495 DYNA INTERN> 73.45760 124.13989 0.00000 26.76641 47.91244 DYNA EXTERN> -166.77021 -471.35866 0.00000 -262.67762 0.00000 DYNA PRESS> 0.00000 -119.80330 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 -397.45125 262.00514 -659.45640 317.32126 DYNA PROP> 20.72169 -394.90035 268.97821 2.55090 -397.37818 DYNA INTERN> 71.20975 112.54617 0.00000 33.85972 33.51293 DYNA EXTERN> -162.99749 -486.61818 0.00000 -260.96931 0.00000 DYNA PRESS> 0.00000 264.91879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.45125 262.00514 -659.45640 317.32126 DYNA PROP> 20.72169 -396.02952 268.97821 1.42173 -397.37818 DYNA INTERN> 71.20975 112.54617 0.00000 33.85972 33.51293 DYNA EXTERN> -162.99749 -486.61818 0.00000 -260.96931 0.00000 DYNA PRESS> 0.00000 264.91879 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 -397.48960 241.96774 -639.45735 293.05344 DYNA PROP> 20.99378 -395.06904 249.02998 2.42056 747.27195 DYNA INTERN> 92.11615 109.65382 0.00000 34.88281 41.46675 DYNA EXTERN> -170.89371 -481.91555 0.00000 -264.76761 0.00000 DYNA PRESS> 0.00000 -498.18130 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 -397.69098 244.60615 -642.29713 296.24889 DYNA PROP> 20.66449 -395.13347 251.50105 2.55751 108.71701 DYNA INTERN> 79.10850 110.37408 0.00000 39.13561 33.66268 DYNA EXTERN> -155.61353 -484.67815 0.00000 -264.28631 0.00000 DYNA PRESS> 0.00000 -72.47801 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.34248 245.60803 -642.95052 297.46230 AVER PROP> 20.99037 -395.03439 252.53426 2.30809 250.68012 AVER INTERN> 79.32917 111.12446 0.00000 35.67365 37.11106 AVER EXTERN> -167.08544 -475.55118 0.00000 -263.55224 0.00000 AVER PRESS> 0.00000 -167.12008 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2452.00000 0.37380 8.37689 8.61530 10.14547 FLUC PROP> 0.62894 0.10564 8.15024 0.38971 277.53402 FLUC INTERN> 5.88495 7.30139 0.00000 4.76498 4.19498 FLUC EXTERN> 5.67963 6.64908 0.00000 1.68339 0.00000 FLUC PRESS> 0.00000 185.02268 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.74218189E-04 -1.74218189E-04 E AT STEP 0 : -394.94720 -394.94720 CORR. COEFFICIENT : -0.47608951 -0.47608951 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.69098 244.60615 -642.29713 296.24889 DYNA PROP> 20.66449 -395.50486 251.50105 2.18612 108.71701 DYNA INTERN> 79.10850 110.37408 0.00000 39.13561 33.66268 DYNA EXTERN> -155.61353 -484.67815 0.00000 -264.28631 0.00000 DYNA PRESS> 0.00000 -72.47801 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 -397.89838 248.97620 -646.87458 301.54157 DYNA PROP> 20.64259 -395.31422 255.73385 2.58416 275.95622 DYNA INTERN> 76.25578 104.50888 0.00000 40.44039 43.77120 DYNA EXTERN> -174.62030 -468.94145 0.00000 -268.28908 0.00000 DYNA PRESS> 0.00000 -183.97082 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 -397.31379 249.57275 -646.88654 302.26407 DYNA PROP> 20.47989 -395.16247 256.50638 2.15132 91.86648 DYNA INTERN> 70.44421 98.68230 0.00000 45.22298 45.68643 DYNA EXTERN> -163.75809 -481.28843 0.00000 -261.87596 0.00000 DYNA PRESS> 0.00000 -61.24432 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -397.31379 249.57275 -646.88654 302.26407 DYNA PROP> 20.47989 -397.85020 256.50638 -0.53641 91.86648 DYNA INTERN> 70.44421 98.68230 0.00000 45.22298 45.68643 DYNA EXTERN> -163.75809 -481.28843 0.00000 -261.87596 0.00000 DYNA PRESS> 0.00000 -61.24432 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 -397.86234 257.14583 -655.00817 311.43602 DYNA PROP> 19.89667 -394.87291 263.37698 2.98944 81.87058 DYNA INTERN> 66.86796 121.19181 0.00000 36.20590 39.13034 DYNA EXTERN> -172.62593 -486.67808 0.00000 -259.10018 0.00000 DYNA PRESS> 0.00000 -54.58039 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 -396.85250 240.85566 -637.70816 291.70658 DYNA PROP> 21.54700 -394.99991 248.07971 1.85258 58.69657 DYNA INTERN> 86.42219 102.27714 0.00000 37.44662 33.91814 DYNA EXTERN> -161.28245 -474.57743 0.00000 -261.91237 0.00000 DYNA PRESS> 0.00000 -39.13105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98436 OLD TEMPERATURE - 291.7066 NEW TEMPERATURE - 282.6526 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5865382 VELOCITY : -1.79463195E-14 1.99833266E-14 2.65506382E-03 ANGULAR MOMENTUM : 60.699928 -104.87079 -2.67802301E-10 KINETIC ENERGY : 1.23968897E-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> 1226400 2452.80000 -404.35489 233.35327 -637.70816 282.62023 DYNA PROP> 21.54700 -401.94868 240.57482 2.40621 57.74055 DYNA INTERN> 86.42219 102.27714 0.00000 37.44662 33.91814 DYNA EXTERN> -161.28245 -474.57743 0.00000 -261.91237 0.00000 DYNA PRESS> 0.00000 -38.49370 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 -404.17338 228.68784 -632.86122 276.96981 DYNA PROP> 21.32889 -402.48647 235.81559 1.68691 -291.48927 DYNA INTERN> 76.21499 108.88469 0.00000 35.04862 48.59838 DYNA EXTERN> -162.80625 -480.20435 0.00000 -258.59729 0.00000 DYNA PRESS> 0.00000 194.32618 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 -405.32666 265.89178 -671.21844 322.02848 DYNA PROP> 19.90074 -402.52202 272.00130 2.80464 425.94711 DYNA INTERN> 71.34245 106.11394 0.00000 34.29512 32.87015 DYNA EXTERN> -169.71108 -484.51397 0.00000 -261.61504 0.00000 DYNA PRESS> 0.00000 -283.96474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.32666 265.89178 -671.21844 322.02848 DYNA PROP> 19.90074 -403.73089 272.00130 1.59577 425.94711 DYNA INTERN> 71.34245 106.11394 0.00000 34.29512 32.87015 DYNA EXTERN> -169.71108 -484.51397 0.00000 -261.61504 0.00000 DYNA PRESS> 0.00000 -283.96474 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 -404.72919 236.58304 -641.31223 286.53189 DYNA PROP> 21.15835 -403.04113 243.83871 1.68806 531.75241 DYNA INTERN> 78.56388 117.51768 0.00000 35.92981 39.75426 DYNA EXTERN> -175.15559 -467.96738 0.00000 -269.95489 0.00000 DYNA PRESS> 0.00000 -354.50161 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 -404.67784 226.72946 -631.40730 274.59796 DYNA PROP> 21.34420 -402.97106 234.03070 1.70678 470.79942 DYNA INTERN> 79.53589 118.22027 0.00000 36.11203 46.46976 DYNA EXTERN> -169.94973 -468.29627 0.00000 -273.49926 0.00000 DYNA PRESS> 0.00000 -313.86628 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -404.67784 226.72946 -631.40730 274.59796 DYNA PROP> 21.34420 -402.50308 234.03070 2.17476 470.79942 DYNA INTERN> 79.53589 118.22027 0.00000 36.11203 46.46976 DYNA EXTERN> -169.94973 -468.29627 0.00000 -273.49926 0.00000 DYNA PRESS> 0.00000 -313.86628 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 -404.90026 222.99605 -627.89631 270.07634 DYNA PROP> 20.64937 -403.10366 229.92764 1.79660 286.53503 DYNA INTERN> 78.32919 115.05021 0.00000 36.69313 42.41010 DYNA EXTERN> -158.15726 -469.77416 0.00000 -272.44752 0.00000 DYNA PRESS> 0.00000 -191.02335 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 -405.21155 225.13116 -630.34271 272.66222 DYNA PROP> 20.66636 -402.94286 231.76163 2.26869 -245.94746 DYNA INTERN> 68.79271 115.06866 0.00000 51.36144 37.65696 DYNA EXTERN> -155.77574 -476.99630 0.00000 -270.45044 0.00000 DYNA PRESS> 0.00000 163.96497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.99180 244.84800 -646.83980 296.54181 AVER PROP> 20.70994 -399.72871 251.64036 2.26309 253.07790 AVER INTERN> 77.21673 107.33784 0.00000 36.26643 39.93353 AVER EXTERN> -166.83546 -474.98119 0.00000 -265.77769 0.00000 AVER PRESS> 0.00000 -168.71860 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2454.00000 3.74268 9.66096 9.05258 11.70064 FLUC PROP> 0.60658 3.76216 9.50903 0.37460 231.65457 FLUC INTERN> 5.94444 7.23458 0.00000 4.71507 4.65706 FLUC EXTERN> 7.14270 6.22827 0.00000 4.72766 0.00000 FLUC PRESS> 0.00000 154.43638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.12075428E-02 -1.12075428E-02 E AT STEP 0 : -394.11933 -394.11933 CORR. COEFFICIENT : -0.85996790 -0.85996790 VELOCITIES HAVE BEEN SCALED - 1.04080 OLD TEMPERATURE - 272.6622 NEW TEMPERATURE - 295.3660 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5598542 VELOCITY : 1.13907247E-14 1.37497666E-15 1.33759187E-03 ANGULAR MOMENTUM : 45.850749 -31.480244 -2.97904749E-10 KINETIC ENERGY : 3.14637185E-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> 1227000 2454.00000 -386.47219 243.87053 -630.34271 295.35796 DYNA PROP> 20.66636 -384.26297 250.50809 2.20922 -243.03583 DYNA INTERN> 68.79271 115.06866 0.00000 51.36144 37.65696 DYNA EXTERN> -155.77574 -476.99630 0.00000 -270.45044 0.00000 DYNA PRESS> 0.00000 162.02389 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 -386.50931 255.52808 -642.03739 309.47672 DYNA PROP> 21.33418 -383.90377 262.48216 2.60554 241.88362 DYNA INTERN> 77.29616 115.31356 0.00000 33.70524 40.83625 DYNA EXTERN> -161.40380 -475.36307 0.00000 -272.42172 0.00000 DYNA PRESS> 0.00000 -161.25574 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 -386.79550 256.24111 -643.03662 310.34030 DYNA PROP> 20.43427 -383.94054 262.70491 2.85496 639.29722 DYNA INTERN> 79.02227 105.44450 0.00000 39.59486 38.21002 DYNA EXTERN> -156.12715 -477.71934 0.00000 -271.46178 0.00000 DYNA PRESS> 0.00000 -426.19814 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98195 OLD TEMPERATURE - 310.3403 NEW TEMPERATURE - 299.2385 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.5610550 VELOCITY : 1.07389531E-14 3.88133635E-16 -2.52595046E-04 ANGULAR MOMENTUM : 59.407935 -1.3082551 -9.09327753E-11 KINETIC ENERGY : 1.12205066E-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> 1227200 2454.40000 -395.96681 247.06981 -643.03662 299.23269 DYNA PROP> 20.43427 -393.81424 253.52923 2.15257 637.78490 DYNA INTERN> 79.02227 105.44450 0.00000 39.59486 38.21002 DYNA EXTERN> -156.12715 -477.71934 0.00000 -271.46178 0.00000 DYNA PRESS> 0.00000 -425.18994 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 -395.28313 254.75043 -650.03357 308.53490 DYNA PROP> 21.45259 -393.21394 261.71393 2.06919 431.97583 DYNA INTERN> 96.40095 100.62844 0.00000 29.18248 41.13774 DYNA EXTERN> -168.04580 -483.99541 0.00000 -265.34196 0.00000 DYNA PRESS> 0.00000 -287.98389 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 -395.66253 256.99833 -652.66087 311.25739 DYNA PROP> 20.65344 -393.03977 263.40867 2.62276 93.97262 DYNA INTERN> 73.30989 110.26731 0.00000 43.08316 37.66231 DYNA EXTERN> -166.94751 -488.51160 0.00000 -261.52444 0.00000 DYNA PRESS> 0.00000 -62.64841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.66253 256.99833 -652.66087 311.25739 DYNA PROP> 20.65344 -394.04946 263.40867 1.61307 93.97262 DYNA INTERN> 73.30989 110.26731 0.00000 43.08316 37.66231 DYNA EXTERN> -166.94751 -488.51160 0.00000 -261.52444 0.00000 DYNA PRESS> 0.00000 -62.64841 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 -395.01550 246.67884 -641.69434 298.75918 DYNA PROP> 21.52615 -393.08626 253.97418 1.92924 562.83384 DYNA INTERN> 76.40242 104.82425 0.00000 44.05499 45.20609 DYNA EXTERN> -174.33340 -472.99287 0.00000 -264.85582 0.00000 DYNA PRESS> 0.00000 -375.22256 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 -395.18015 240.40745 -635.58760 291.16374 DYNA PROP> 21.37631 -393.15096 247.51305 2.02919 69.02506 DYNA INTERN> 80.25775 111.96656 0.00000 38.76079 37.77836 DYNA EXTERN> -167.52708 -473.02650 0.00000 -263.79748 0.00000 DYNA PRESS> 0.00000 -46.01671 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.18015 240.40745 -635.58760 291.16374 DYNA PROP> 21.37631 -393.78657 247.51305 1.39358 69.02506 DYNA INTERN> 80.25775 111.96656 0.00000 38.76079 37.77836 DYNA EXTERN> -167.52708 -473.02650 0.00000 -263.79748 0.00000 DYNA PRESS> 0.00000 -46.01671 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 -394.91270 246.51834 -641.43104 298.56480 DYNA PROP> 21.52292 -393.18473 253.90217 1.72797 17.32109 DYNA INTERN> 81.43884 114.99465 0.00000 39.02106 36.24439 DYNA EXTERN> -174.60091 -473.19763 0.00000 -265.33146 0.00000 DYNA PRESS> 0.00000 -11.54740 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 -395.40579 250.60389 -646.00968 303.51292 DYNA PROP> 21.34177 -393.30760 257.72573 2.09819 489.29717 DYNA INTERN> 83.30476 107.77558 0.00000 34.19941 46.95316 DYNA EXTERN> -163.89453 -492.37200 0.00000 -261.97607 0.00000 DYNA PRESS> 0.00000 -326.19811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.40579 250.60389 -646.00968 303.51292 DYNA PROP> 21.34177 -394.26748 257.72573 1.13831 489.29717 DYNA INTERN> 83.30476 107.77558 0.00000 34.19941 46.95316 DYNA EXTERN> -163.89453 -492.37200 0.00000 -261.97607 0.00000 DYNA PRESS> 0.00000 -326.19811 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 -394.93630 244.48110 -639.41740 296.09744 DYNA PROP> 22.43009 -393.37037 252.09307 1.56592 -93.35358 DYNA INTERN> 84.71620 104.48990 0.00000 38.24661 48.89237 DYNA EXTERN> -166.66056 -483.48215 0.00000 -265.61977 0.00000 DYNA PRESS> 0.00000 62.23572 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 -396.01729 252.21159 -648.22888 305.46004 DYNA PROP> 20.28811 -393.30794 258.77988 2.70935 445.09908 DYNA INTERN> 77.98880 102.92121 0.00000 34.63005 42.78459 DYNA EXTERN> -169.79400 -465.18765 0.00000 -271.57187 0.00000 DYNA PRESS> 0.00000 -296.73272 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -393.62874 248.81424 -642.44298 301.34542 AVER PROP> 20.97699 -391.32985 255.70869 2.29889 256.55483 AVER INTERN> 79.75019 111.99175 0.00000 36.23901 39.71989 AVER EXTERN> -164.46751 -478.94747 0.00000 -266.72884 0.00000 AVER PRESS> 0.00000 -171.03655 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2456.00000 3.70662 8.63424 8.91864 10.45716 FLUC PROP> 0.65136 3.70766 8.42870 0.40648 302.53238 FLUC INTERN> 6.71360 7.69078 0.00000 4.71264 4.21461 FLUC EXTERN> 7.74408 6.26948 0.00000 3.81612 0.00000 FLUC PRESS> 0.00000 201.68825 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.97365439E-03 -8.97365439E-03 E AT STEP 0 : -386.83853 -386.83853 CORR. COEFFICIENT : -0.69867980 -0.69867980 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.01729 252.21159 -648.22888 305.46004 DYNA PROP> 20.28811 -395.62635 258.77988 0.39093 445.09908 DYNA INTERN> 77.98880 102.92121 0.00000 34.63005 42.78459 DYNA EXTERN> -169.79400 -465.18765 0.00000 -271.57187 0.00000 DYNA PRESS> 0.00000 -296.73272 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 -395.85427 243.19411 -639.04838 294.53873 DYNA PROP> 20.90593 -393.25793 249.81644 2.59634 405.05384 DYNA INTERN> 76.60334 114.86655 0.00000 35.99524 42.04160 DYNA EXTERN> -171.56463 -464.96789 0.00000 -272.02259 0.00000 DYNA PRESS> 0.00000 -270.03589 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 -395.58655 243.73346 -639.32001 295.19195 DYNA PROP> 20.82171 -393.14731 250.51393 2.43924 774.71568 DYNA INTERN> 89.05602 103.48604 0.00000 23.45302 46.04932 DYNA EXTERN> -164.95738 -471.21012 0.00000 -265.19691 0.00000 DYNA PRESS> 0.00000 -516.47712 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.58655 243.73346 -639.32001 295.19195 DYNA PROP> 20.82171 -395.15143 250.51393 0.43512 774.71568 DYNA INTERN> 89.05602 103.48604 0.00000 23.45302 46.04932 DYNA EXTERN> -164.95738 -471.21012 0.00000 -265.19691 0.00000 DYNA PRESS> 0.00000 -516.47712 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 -395.05379 243.08125 -638.13505 294.40205 DYNA PROP> 22.24786 -393.06145 250.35118 1.99234 385.03424 DYNA INTERN> 83.28701 110.27944 0.00000 32.40793 38.54109 DYNA EXTERN> -165.01426 -470.73454 0.00000 -266.90173 0.00000 DYNA PRESS> 0.00000 -256.68949 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 -395.84466 246.29161 -642.13627 298.29020 DYNA PROP> 20.35714 -393.12536 253.15847 2.71930 429.75866 DYNA INTERN> 69.73246 123.21423 0.00000 29.26149 35.88843 DYNA EXTERN> -155.33321 -476.71646 0.00000 -268.18321 0.00000 DYNA PRESS> 0.00000 -286.50578 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> 1228400 2456.80000 -395.84466 246.29161 -642.13627 298.29020 DYNA PROP> 20.35714 -393.49141 253.15847 2.35325 429.75866 DYNA INTERN> 69.73246 123.21423 0.00000 29.26149 35.88843 DYNA EXTERN> -155.33321 -476.71646 0.00000 -268.18321 0.00000 DYNA PRESS> 0.00000 -286.50578 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 -394.82314 247.71753 -642.54067 300.01717 DYNA PROP> 22.41744 -393.26197 255.66806 1.56117 240.51689 DYNA INTERN> 80.65418 114.52849 0.00000 36.85414 41.61185 DYNA EXTERN> -170.96976 -479.12115 0.00000 -266.09841 0.00000 DYNA PRESS> 0.00000 -160.34460 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 -396.19756 246.44417 -642.64174 298.47497 DYNA PROP> 20.93246 -393.11371 253.06829 3.08385 579.59652 DYNA INTERN> 76.71414 117.26426 0.00000 32.69851 36.84544 DYNA EXTERN> -179.03887 -461.31735 0.00000 -265.80787 0.00000 DYNA PRESS> 0.00000 -386.39768 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -396.19756 246.44417 -642.64174 298.47497 DYNA PROP> 20.93246 -393.12228 253.06829 3.07528 579.59652 DYNA INTERN> 76.71414 117.26426 0.00000 32.69851 36.84544 DYNA EXTERN> -179.03887 -461.31735 0.00000 -265.80787 0.00000 DYNA PRESS> 0.00000 -386.39768 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 -395.13891 242.89765 -638.03657 294.17969 DYNA PROP> 21.87022 -393.29156 250.37476 1.84735 120.29146 DYNA INTERN> 83.03848 112.87005 0.00000 29.60004 41.51616 DYNA EXTERN> -166.14742 -474.66722 0.00000 -264.24667 0.00000 DYNA PRESS> 0.00000 -80.19431 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 -395.68269 258.92599 -654.60869 313.59203 DYNA PROP> 20.84448 -393.09140 265.68304 2.59129 535.20031 DYNA INTERN> 77.89557 112.08499 0.00000 33.97316 39.37711 DYNA EXTERN> -176.61936 -477.28099 0.00000 -264.03915 0.00000 DYNA PRESS> 0.00000 -356.80021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.68269 258.92599 -654.60869 313.59203 DYNA PROP> 20.84448 -392.84052 265.68304 2.84217 535.20031 DYNA INTERN> 77.89557 112.08499 0.00000 33.97316 39.37711 DYNA EXTERN> -176.61936 -477.28099 0.00000 -264.03915 0.00000 DYNA PRESS> 0.00000 -356.80021 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 -395.53412 253.70085 -649.23497 307.26372 DYNA PROP> 20.90127 -392.89716 260.49737 2.63696 774.41706 DYNA INTERN> 87.81027 96.55234 0.00000 35.33711 38.31682 DYNA EXTERN> -166.64473 -478.69736 0.00000 -261.90942 0.00000 DYNA PRESS> 0.00000 -516.27804 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 -394.74033 233.06438 -627.80471 282.27035 DYNA PROP> 21.47628 -393.20326 240.72164 1.53706 -2.08619 DYNA INTERN> 84.76273 116.82818 0.00000 40.36907 42.23640 DYNA EXTERN> -172.03283 -475.26043 0.00000 -264.70782 0.00000 DYNA PRESS> 0.00000 1.39079 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -395.46460 244.84770 -640.31230 296.54144 AVER PROP> 21.18655 -393.12154 251.87975 2.34306 256.20834 AVER INTERN> 79.61110 111.69982 0.00000 34.44942 38.84803 AVER EXTERN> -165.32721 -474.21873 0.00000 -265.37473 0.00000 AVER PRESS> 0.00000 -170.80556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2458.00000 0.40931 8.21322 8.45748 9.94725 FLUC PROP> 0.66606 0.12677 7.96888 0.42509 289.18103 FLUC INTERN> 6.16294 6.47648 0.00000 4.64632 4.41443 FLUC EXTERN> 7.29728 6.57411 0.00000 3.33129 0.00000 FLUC PRESS> 0.00000 192.78735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.24769602E-04 2.24769602E-04 E AT STEP 0 : -393.23404 -393.23404 CORR. COEFFICIENT : 0.51181646 0.51181646 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.74033 233.06438 -627.80471 282.27035 DYNA PROP> 21.47628 -394.49643 240.72164 0.24390 -2.08619 DYNA INTERN> 84.76273 116.82818 0.00000 40.36907 42.23640 DYNA EXTERN> -172.03283 -475.26043 0.00000 -264.70782 0.00000 DYNA PRESS> 0.00000 1.39079 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 -395.77700 259.62063 -655.39764 314.43332 DYNA PROP> 20.48562 -392.97797 266.29086 2.79904 270.66253 DYNA INTERN> 81.08331 102.84831 0.00000 40.39035 33.29906 DYNA EXTERN> -175.48708 -475.12433 0.00000 -262.40726 0.00000 DYNA PRESS> 0.00000 -180.44169 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 -394.90654 238.01604 -632.92259 288.26744 DYNA PROP> 22.36142 -393.10191 245.48474 1.80464 39.96857 DYNA INTERN> 83.92484 107.90072 0.00000 34.50641 40.70562 DYNA EXTERN> -157.26477 -484.30065 0.00000 -258.39475 0.00000 DYNA PRESS> 0.00000 -26.64571 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.90654 238.01604 -632.92259 288.26744 DYNA PROP> 22.36142 -393.21498 245.48474 1.69156 39.96857 DYNA INTERN> 83.92484 107.90072 0.00000 34.50641 40.70562 DYNA EXTERN> -157.26477 -484.30065 0.00000 -258.39475 0.00000 DYNA PRESS> 0.00000 -26.64571 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 -395.19176 239.82746 -635.01922 290.46129 DYNA PROP> 21.41630 -393.05853 247.04445 2.13324 87.76584 DYNA INTERN> 90.97430 111.52259 0.00000 42.60268 37.23025 DYNA EXTERN> -175.60956 -479.81364 0.00000 -261.92584 0.00000 DYNA PRESS> 0.00000 -58.51056 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 -394.84628 242.23225 -637.07853 293.37380 DYNA PROP> 22.61605 -393.04519 250.01384 1.80109 186.69544 DYNA INTERN> 92.82539 113.34229 0.00000 35.78351 31.16358 DYNA EXTERN> -170.27021 -479.50231 0.00000 -260.42079 0.00000 DYNA PRESS> 0.00000 -124.46363 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -394.84628 242.23225 -637.07853 293.37380 DYNA PROP> 22.61605 -392.63561 250.01384 2.21067 186.69544 DYNA INTERN> 92.82539 113.34229 0.00000 35.78351 31.16358 DYNA EXTERN> -170.27021 -479.50231 0.00000 -260.42079 0.00000 DYNA PRESS> 0.00000 -124.46363 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 -395.04658 243.62886 -638.67543 295.06526 DYNA PROP> 21.77640 -393.03135 251.03820 2.01523 -294.95683 DYNA INTERN> 82.96667 111.69807 0.00000 35.20220 37.34621 DYNA EXTERN> -166.33029 -475.48196 0.00000 -264.07634 0.00000 DYNA PRESS> 0.00000 196.63788 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 -395.29353 251.13831 -646.43183 304.16016 DYNA PROP> 21.27147 -393.16015 258.46233 2.13337 306.25578 DYNA INTERN> 78.16928 106.85258 0.00000 41.15060 39.13677 DYNA EXTERN> -172.51801 -472.21098 0.00000 -267.01206 0.00000 DYNA PRESS> 0.00000 -204.17052 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -395.29353 251.13831 -646.43183 304.16016 DYNA PROP> 21.27147 -391.56117 258.46233 3.73236 306.25578 DYNA INTERN> 78.16928 106.85258 0.00000 41.15060 39.13677 DYNA EXTERN> -172.51801 -472.21098 0.00000 -267.01206 0.00000 DYNA PRESS> 0.00000 -204.17052 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 -395.78497 257.65119 -653.43616 312.04808 DYNA PROP> 21.07824 -392.89254 264.34031 2.89243 38.00442 DYNA INTERN> 74.51178 104.06188 0.00000 38.61521 37.32169 DYNA EXTERN> -165.16550 -479.27350 0.00000 -263.50772 0.00000 DYNA PRESS> 0.00000 -25.33628 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 -395.74454 248.51005 -644.25459 300.97701 DYNA PROP> 20.63493 -393.02148 255.46694 2.72306 -148.54608 DYNA INTERN> 81.12829 111.86598 0.00000 42.14663 37.46894 DYNA EXTERN> -163.32949 -489.09312 0.00000 -264.44182 0.00000 DYNA PRESS> 0.00000 99.03072 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98702 OLD TEMPERATURE - 300.9770 NEW TEMPERATURE - 293.2166 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.0727529 VELOCITY : -2.22587979E-14 1.32457863E-14 -9.73733365E-03 ANGULAR MOMENTUM : 124.96168 41.002063 1.94294738E-10 KINETIC ENERGY : 0.16674120 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.34304 241.91155 -644.25459 292.98539 DYNA PROP> 20.63493 -400.02466 248.86630 2.31838 -149.47319 DYNA INTERN> 81.12829 111.86598 0.00000 42.14663 37.46894 DYNA EXTERN> -163.32949 -489.09312 0.00000 -264.44182 0.00000 DYNA PRESS> 0.00000 99.64879 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 -402.11679 252.78930 -654.90609 306.15972 DYNA PROP> 21.49740 -399.97041 259.96394 2.14638 406.53338 DYNA INTERN> 90.13812 101.68586 0.00000 34.84271 34.99175 DYNA EXTERN> -169.40422 -480.54967 0.00000 -266.61065 0.00000 DYNA PRESS> 0.00000 -271.02225 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 -402.05321 234.17339 -636.22660 283.61350 DYNA PROP> 22.02566 -399.89538 241.38362 2.15783 -0.69688 DYNA INTERN> 75.94045 108.02486 0.00000 35.60210 46.56814 DYNA EXTERN> -160.40113 -470.52488 0.00000 -271.43614 0.00000 DYNA PRESS> 0.00000 0.46459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -396.78692 247.61550 -644.40243 299.89360 AVER PROP> 21.29543 -394.42324 254.69999 2.36368 250.26168 AVER INTERN> 81.31382 110.54813 0.00000 37.06070 36.99054 AVER EXTERN> -166.74482 -479.88752 0.00000 -263.68327 0.00000 AVER PRESS> 0.00000 -166.84112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2460.00000 2.77562 8.71251 8.60422 10.55194 FLUC PROP> 0.67166 2.76383 8.52111 0.42857 247.35471 FLUC INTERN> 6.27983 6.78387 0.00000 4.00899 4.49717 FLUC EXTERN> 5.27945 6.90888 0.00000 3.28290 0.00000 FLUC PRESS> 0.00000 164.90314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -6.60192556E-03 -6.60192556E-03 E AT STEP 0 : -391.11897 -391.11897 CORR. COEFFICIENT : -0.68955367 -0.68955367 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05321 234.17339 -636.22660 283.61350 DYNA PROP> 22.02566 -396.55456 241.38362 5.49866 -0.69688 DYNA INTERN> 75.94045 108.02486 0.00000 35.60210 46.56814 DYNA EXTERN> -160.40113 -470.52488 0.00000 -271.43614 0.00000 DYNA PRESS> 0.00000 0.46459 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 -402.45910 243.17151 -645.63061 294.51136 DYNA PROP> 20.84933 -399.93179 249.94478 2.52731 314.98007 DYNA INTERN> 78.11983 107.81166 0.00000 42.92971 27.60486 DYNA EXTERN> -163.97295 -464.20323 0.00000 -273.92049 0.00000 DYNA PRESS> 0.00000 -209.98671 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 -402.26578 243.48267 -645.74844 294.88821 DYNA PROP> 21.38520 -399.84970 250.36784 2.41608 475.80470 DYNA INTERN> 77.35430 108.51007 0.00000 40.60444 38.59832 DYNA EXTERN> -163.29844 -478.32544 0.00000 -269.19170 0.00000 DYNA PRESS> 0.00000 -317.20313 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> 1230200 2460.40000 -402.26578 243.48267 -645.74844 294.88821 DYNA PROP> 21.38520 -398.37243 250.36784 3.89335 475.80470 DYNA INTERN> 77.35430 108.51007 0.00000 40.60444 38.59832 DYNA EXTERN> -163.29844 -478.32544 0.00000 -269.19170 0.00000 DYNA PRESS> 0.00000 -317.20313 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 -401.75915 242.04979 -643.80895 293.15282 DYNA PROP> 21.73666 -399.73951 249.26456 2.01964 575.66471 DYNA INTERN> 85.84682 116.24982 0.00000 37.98779 37.36096 DYNA EXTERN> -167.03211 -483.93175 0.00000 -270.29048 0.00000 DYNA PRESS> 0.00000 -383.77647 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 -401.90252 251.67319 -653.57570 304.80797 DYNA PROP> 21.54589 -399.58564 258.54911 2.31688 5.94339 DYNA INTERN> 83.74796 108.67065 0.00000 34.95739 29.96452 DYNA EXTERN> -160.04002 -487.51027 0.00000 -263.36595 0.00000 DYNA PRESS> 0.00000 -3.96226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.90252 251.67319 -653.57570 304.80797 DYNA PROP> 21.54589 -398.96447 258.54911 2.93805 5.94339 DYNA INTERN> 83.74796 108.67065 0.00000 34.95739 29.96452 DYNA EXTERN> -160.04002 -487.51027 0.00000 -263.36595 0.00000 DYNA PRESS> 0.00000 -3.96226 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 -401.82005 252.45019 -654.27024 305.74901 DYNA PROP> 21.64057 -399.64930 259.58291 2.17076 4.17478 DYNA INTERN> 72.66289 110.47409 0.00000 39.96608 40.78499 DYNA EXTERN> -169.50089 -482.42245 0.00000 -266.23496 0.00000 DYNA PRESS> 0.00000 -2.78319 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 -402.09037 237.46583 -639.55619 287.60106 DYNA PROP> 21.05547 -399.58906 244.41360 2.50131 -79.31209 DYNA INTERN> 74.42110 119.82782 0.00000 37.41498 43.48310 DYNA EXTERN> -165.39809 -485.22646 0.00000 -264.07864 0.00000 DYNA PRESS> 0.00000 52.87473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.09037 237.46583 -639.55619 287.60106 DYNA PROP> 21.05547 -400.86023 244.41360 1.23014 -79.31209 DYNA INTERN> 74.42110 119.82782 0.00000 37.41498 43.48310 DYNA EXTERN> -165.39809 -485.22646 0.00000 -264.07864 0.00000 DYNA PRESS> 0.00000 52.87473 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 -401.71442 247.35078 -649.06520 299.57298 DYNA PROP> 22.34252 -399.70243 254.84554 2.01200 585.79148 DYNA INTERN> 84.54703 94.30241 0.00000 42.83074 37.43558 DYNA EXTERN> -157.34405 -484.39580 0.00000 -266.44112 0.00000 DYNA PRESS> 0.00000 -390.52765 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 -402.03320 241.06571 -643.09890 291.96097 DYNA PROP> 21.98674 -399.77558 248.30823 2.25762 304.91511 DYNA INTERN> 87.79638 103.31567 0.00000 31.91422 36.33938 DYNA EXTERN> -165.47996 -468.43409 0.00000 -268.55050 0.00000 DYNA PRESS> 0.00000 -203.27674 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03320 241.06571 -643.09890 291.96097 DYNA PROP> 21.98674 -398.87309 248.30823 3.16011 304.91511 DYNA INTERN> 87.79638 103.31567 0.00000 31.91422 36.33938 DYNA EXTERN> -165.47996 -468.43409 0.00000 -268.55050 0.00000 DYNA PRESS> 0.00000 -203.27674 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 -402.25173 233.58159 -635.83333 282.89676 DYNA PROP> 21.68038 -399.92586 240.65989 2.32587 21.76020 DYNA INTERN> 87.08665 107.37661 0.00000 46.15374 29.29265 DYNA EXTERN> -169.95851 -467.19754 0.00000 -268.58694 0.00000 DYNA PRESS> 0.00000 -14.50680 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 -401.61562 241.19395 -642.80957 292.11629 DYNA PROP> 21.85069 -399.78779 248.69748 1.82783 80.89471 DYNA INTERN> 79.21432 111.68972 0.00000 36.68307 38.23943 DYNA EXTERN> -166.05920 -477.88026 0.00000 -264.69666 0.00000 DYNA PRESS> 0.00000 -53.92981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.07744 245.34198 -647.41943 297.14008 AVER PROP> 21.37984 -399.73299 252.37953 2.34446 244.20038 AVER INTERN> 80.27005 108.32595 0.00000 37.45568 37.53349 AVER EXTERN> -165.47262 -477.41786 0.00000 -268.11413 0.00000 AVER PRESS> 0.00000 -162.80026 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2462.00000 0.39071 8.97625 9.18007 10.87137 FLUC PROP> 0.65366 0.12255 8.75945 0.40616 242.25845 FLUC INTERN> 6.29141 7.32161 0.00000 4.50315 4.43769 FLUC EXTERN> 5.64081 7.26298 0.00000 2.65763 0.00000 FLUC PRESS> 0.00000 161.50564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.77519522E-05 7.77519522E-05 E AT STEP 0 : -399.77190 -399.77190 CORR. COEFFICIENT : 0.18315285 0.18315285 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.61562 241.19395 -642.80957 292.11629 DYNA PROP> 21.85069 -399.46419 248.69748 2.15143 80.89471 DYNA INTERN> 79.21432 111.68972 0.00000 36.68307 38.23943 DYNA EXTERN> -166.05920 -477.88026 0.00000 -264.69666 0.00000 DYNA PRESS> 0.00000 -53.92981 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 -401.95192 231.97460 -633.92653 280.95049 DYNA PROP> 21.36487 -399.71864 239.08279 2.23328 20.58284 DYNA INTERN> 84.46400 114.59982 0.00000 25.61784 43.27399 DYNA EXTERN> -170.85090 -461.37392 0.00000 -269.65736 0.00000 DYNA PRESS> 0.00000 -13.72190 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 -401.92304 230.44821 -632.37125 279.10184 DYNA PROP> 21.96155 -399.77195 237.86301 2.15110 424.26827 DYNA INTERN> 87.49695 115.93869 0.00000 33.79894 36.48086 DYNA EXTERN> -164.66958 -474.09289 0.00000 -267.32422 0.00000 DYNA PRESS> 0.00000 -282.84551 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.92304 230.44821 -632.37125 279.10184 DYNA PROP> 21.96155 -399.59641 237.86301 2.32663 424.26827 DYNA INTERN> 87.49695 115.93869 0.00000 33.79894 36.48086 DYNA EXTERN> -164.66958 -474.09289 0.00000 -267.32422 0.00000 DYNA PRESS> 0.00000 -282.84551 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 -401.91536 240.33387 -642.24922 291.07462 DYNA PROP> 22.06217 -399.81370 247.69847 2.10166 684.60828 DYNA INTERN> 89.68031 98.13171 0.00000 26.70633 39.74040 DYNA EXTERN> -163.34564 -464.26186 0.00000 -268.90048 0.00000 DYNA PRESS> 0.00000 -456.40552 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 -402.21883 248.20887 -650.42769 300.61224 DYNA PROP> 21.52925 -399.70368 255.30215 2.51515 728.15399 DYNA INTERN> 76.80322 102.81172 0.00000 41.77530 42.31727 DYNA EXTERN> -184.68612 -460.75151 0.00000 -268.69757 0.00000 DYNA PRESS> 0.00000 -485.43599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.21883 248.20887 -650.42769 300.61224 DYNA PROP> 21.52925 -398.48830 255.30215 3.73053 728.15399 DYNA INTERN> 76.80322 102.81172 0.00000 41.77530 42.31727 DYNA EXTERN> -184.68612 -460.75151 0.00000 -268.69757 0.00000 DYNA PRESS> 0.00000 -485.43599 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 -402.93807 252.81055 -655.74861 306.18545 DYNA PROP> 20.76807 -399.62341 259.47016 3.31466 321.80634 DYNA INTERN> 71.70004 100.69886 0.00000 36.26355 43.60571 DYNA EXTERN> -168.81373 -471.51516 0.00000 -267.68788 0.00000 DYNA PRESS> 0.00000 -214.53756 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 -401.91873 236.78549 -638.70422 286.77708 DYNA PROP> 22.01570 -399.66777 244.37804 2.25095 45.65694 DYNA INTERN> 82.99488 113.74140 0.00000 33.26032 37.43221 DYNA EXTERN> -168.00294 -472.36649 0.00000 -265.76360 0.00000 DYNA PRESS> 0.00000 -30.43796 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.91873 236.78549 -638.70422 286.77708 DYNA PROP> 22.01570 -400.65296 244.37804 1.26576 45.65694 DYNA INTERN> 82.99488 113.74140 0.00000 33.26032 37.43221 DYNA EXTERN> -168.00294 -472.36649 0.00000 -265.76360 0.00000 DYNA PRESS> 0.00000 -30.43796 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 -401.34512 230.26826 -631.61338 278.88390 DYNA PROP> 22.85463 -399.82430 238.59099 1.52082 94.01353 DYNA INTERN> 92.15777 104.88334 0.00000 38.45787 39.39819 DYNA EXTERN> -168.91198 -469.32252 0.00000 -268.27604 0.00000 DYNA PRESS> 0.00000 -62.67569 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 -402.07652 255.15517 -657.23168 309.02508 DYNA PROP> 21.67558 -399.43153 262.52731 2.64499 -205.65046 DYNA INTERN> 81.95957 103.57818 0.00000 38.00992 29.00305 DYNA EXTERN> -162.43577 -484.45264 0.00000 -262.89399 0.00000 DYNA PRESS> 0.00000 137.10030 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07652 255.15517 -657.23168 309.02508 DYNA PROP> 21.67558 -396.96639 262.52731 5.11012 -205.65046 DYNA INTERN> 81.95957 103.57818 0.00000 38.00992 29.00305 DYNA EXTERN> -162.43577 -484.45264 0.00000 -262.89399 0.00000 DYNA PRESS> 0.00000 137.10030 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 -402.99680 257.85923 -660.85603 312.30004 DYNA PROP> 20.00402 -399.64532 264.30202 3.35148 725.46259 DYNA INTERN> 74.10014 107.37927 0.00000 31.70155 39.74908 DYNA EXTERN> -174.39487 -468.93147 0.00000 -270.45973 0.00000 DYNA PRESS> 0.00000 -483.64173 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 -402.51481 233.47743 -635.99224 282.77061 DYNA PROP> 20.86746 -399.61202 240.51945 2.90279 102.16627 DYNA INTERN> 79.40280 111.20379 0.00000 34.26092 38.11733 DYNA EXTERN> -164.81644 -465.63725 0.00000 -268.52339 0.00000 DYNA PRESS> 0.00000 -68.11085 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.12636 242.36222 -644.48858 293.53121 AVER PROP> 21.62676 -399.70090 249.63724 2.42546 243.05495 AVER INTERN> 83.20415 108.17980 0.00000 33.86568 37.55132 AVER EXTERN> -167.57402 -472.24535 0.00000 -267.47015 0.00000 AVER PRESS> 0.00000 -162.03663 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2464.00000 0.40159 8.89787 9.15623 10.77644 FLUC PROP> 0.71529 0.09406 8.64578 0.43301 278.04961 FLUC INTERN> 6.33941 7.71416 0.00000 4.43447 4.23866 FLUC EXTERN> 6.66274 6.68283 0.00000 1.95287 0.00000 FLUC PRESS> 0.00000 185.36640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.98846720E-04 1.98846720E-04 E AT STEP 0 : -399.80042 -399.80042 CORR. COEFFICIENT : 0.61028328 0.61028328 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.51481 233.47743 -635.99224 282.77061 DYNA PROP> 20.86746 -400.51980 240.51945 1.99500 102.16627 DYNA INTERN> 79.40280 111.20379 0.00000 34.26092 38.11733 DYNA EXTERN> -164.81644 -465.63725 0.00000 -268.52339 0.00000 DYNA PRESS> 0.00000 -68.11085 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 -402.09594 236.27995 -638.37589 286.16481 DYNA PROP> 21.60498 -399.66237 243.68308 2.43357 485.85411 DYNA INTERN> 86.66480 106.86735 0.00000 39.69608 38.67330 DYNA EXTERN> -168.11230 -473.07426 0.00000 -269.09086 0.00000 DYNA PRESS> 0.00000 -323.90274 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 -402.02029 230.22053 -632.24082 278.82609 DYNA PROP> 21.24613 -399.73148 237.52065 2.28880 460.95146 DYNA INTERN> 93.01638 114.63817 0.00000 29.88765 33.18723 DYNA EXTERN> -169.46824 -460.93212 0.00000 -272.56990 0.00000 DYNA PRESS> 0.00000 -307.30097 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.02029 230.22053 -632.24082 278.82609 DYNA PROP> 21.24613 -399.90077 237.52065 2.11951 460.95146 DYNA INTERN> 93.01638 114.63817 0.00000 29.88765 33.18723 DYNA EXTERN> -169.46824 -460.93212 0.00000 -272.56990 0.00000 DYNA PRESS> 0.00000 -307.30097 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 -402.56299 243.91828 -646.48126 295.41579 DYNA PROP> 21.30779 -399.74277 250.85509 2.82022 377.03363 DYNA INTERN> 81.37966 109.75272 0.00000 37.42130 41.35911 DYNA EXTERN> -170.62504 -476.86081 0.00000 -268.90819 0.00000 DYNA PRESS> 0.00000 -251.35575 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 -401.81992 252.09731 -653.91723 305.32163 DYNA PROP> 22.08244 -399.66541 259.63724 2.15451 22.73861 DYNA INTERN> 87.90597 102.62454 0.00000 30.20729 35.54246 DYNA EXTERN> -166.48058 -475.53469 0.00000 -268.18221 0.00000 DYNA PRESS> 0.00000 -15.15908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.81992 252.09731 -653.91723 305.32163 DYNA PROP> 22.08244 -399.94694 259.63724 1.87298 22.73861 DYNA INTERN> 87.90597 102.62454 0.00000 30.20729 35.54246 DYNA EXTERN> -166.48058 -475.53469 0.00000 -268.18221 0.00000 DYNA PRESS> 0.00000 -15.15908 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 -402.11049 248.57978 -650.69027 301.06146 DYNA PROP> 21.95928 -399.66760 256.03399 2.44289 126.31694 DYNA INTERN> 84.38620 104.54885 0.00000 37.49603 36.83917 DYNA EXTERN> -162.85582 -485.68431 0.00000 -265.42038 0.00000 DYNA PRESS> 0.00000 -84.21129 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 -401.40963 241.87548 -643.28511 292.94170 DYNA PROP> 22.64559 -399.65735 249.81131 1.75228 285.03529 DYNA INTERN> 99.19111 105.35308 0.00000 35.51462 31.97815 DYNA EXTERN> -170.05720 -481.02742 0.00000 -264.23745 0.00000 DYNA PRESS> 0.00000 -190.02353 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.40963 241.87548 -643.28511 292.94170 DYNA PROP> 22.64559 -399.30325 249.81131 2.10638 285.03529 DYNA INTERN> 99.19111 105.35308 0.00000 35.51462 31.97815 DYNA EXTERN> -170.05720 -481.02742 0.00000 -264.23745 0.00000 DYNA PRESS> 0.00000 -190.02353 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 -402.52780 274.62719 -677.15499 332.60816 DYNA PROP> 21.21606 -399.55327 281.45678 2.97453 -58.03647 DYNA INTERN> 76.79033 99.66033 0.00000 34.93986 30.70792 DYNA EXTERN> -176.36850 -481.65474 0.00000 -261.23019 0.00000 DYNA PRESS> 0.00000 38.69098 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 -402.36820 247.25741 -649.62561 299.45991 DYNA PROP> 21.81541 -399.76839 254.34180 2.59980 423.11269 DYNA INTERN> 86.98140 111.75444 0.00000 38.42909 38.25684 DYNA EXTERN> -175.92474 -483.57593 0.00000 -265.54671 0.00000 DYNA PRESS> 0.00000 -282.07513 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.36820 247.25741 -649.62561 299.45991 DYNA PROP> 21.81541 -398.13952 254.34180 4.22868 423.11269 DYNA INTERN> 86.98140 111.75444 0.00000 38.42909 38.25684 DYNA EXTERN> -175.92474 -483.57593 0.00000 -265.54671 0.00000 DYNA PRESS> 0.00000 -282.07513 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 -402.75688 247.96249 -650.71937 300.31384 DYNA PROP> 21.20550 -399.75794 254.72721 2.99894 74.91715 DYNA INTERN> 77.80899 100.75278 0.00000 31.86659 43.73328 DYNA EXTERN> -165.61542 -471.21931 0.00000 -268.04629 0.00000 DYNA PRESS> 0.00000 -49.94477 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 -402.15203 240.47160 -642.62363 291.24142 DYNA PROP> 21.58258 -399.75146 247.44622 2.40057 389.18650 DYNA INTERN> 86.59671 105.73568 0.00000 43.96466 34.14544 DYNA EXTERN> -169.48479 -475.16913 0.00000 -268.41220 0.00000 DYNA PRESS> 0.00000 -259.45767 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.12264 243.87399 -645.99662 295.36215 AVER PROP> 21.64238 -399.69919 251.14520 2.42345 257.36446 AVER INTERN> 83.41013 107.12460 0.00000 37.97027 35.87232 AVER EXTERN> -167.34098 -475.69895 0.00000 -267.33402 0.00000 AVER PRESS> 0.00000 -171.57631 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2466.00000 0.32220 8.17059 8.35443 9.89562 FLUC PROP> 0.53644 0.08813 8.00562 0.34334 252.80252 FLUC INTERN> 5.97466 7.38127 0.00000 4.24520 4.33391 FLUC EXTERN> 5.94987 7.89343 0.00000 3.31912 0.00000 FLUC PRESS> 0.00000 168.53501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.68176103E-05 -2.68176103E-05 E AT STEP 0 : -399.68577 -399.68577 CORR. COEFFICIENT : -8.78386957E-02 -8.78386957E-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> 1233000 2466.00000 -402.15203 240.47160 -642.62363 291.24142 DYNA PROP> 21.58258 -400.75821 247.44622 1.39383 389.18650 DYNA INTERN> 86.59671 105.73568 0.00000 43.96466 34.14544 DYNA EXTERN> -169.48479 -475.16913 0.00000 -268.41220 0.00000 DYNA PRESS> 0.00000 -259.45767 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 -401.41273 233.56644 -634.97917 282.87841 DYNA PROP> 22.66584 -399.81767 241.33491 1.59507 667.22077 DYNA INTERN> 99.41184 95.39049 0.00000 38.19197 42.00265 DYNA EXTERN> -165.82230 -473.69497 0.00000 -270.45885 0.00000 DYNA PRESS> 0.00000 -444.81385 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 -402.11675 232.98350 -635.10025 282.17240 DYNA PROP> 20.95279 -399.66100 239.78390 2.45574 71.91446 DYNA INTERN> 79.77009 109.60468 0.00000 36.76011 40.74969 DYNA EXTERN> -163.14402 -469.60986 0.00000 -269.23094 0.00000 DYNA PRESS> 0.00000 -47.94298 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.11675 232.98350 -635.10025 282.17240 DYNA PROP> 20.95279 -400.44692 239.78390 1.66983 71.91446 DYNA INTERN> 79.77009 109.60468 0.00000 36.76011 40.74969 DYNA EXTERN> -163.14402 -469.60986 0.00000 -269.23094 0.00000 DYNA PRESS> 0.00000 -47.94298 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 -402.06987 237.56535 -639.63522 287.72160 DYNA PROP> 21.20586 -399.70072 244.38750 2.36915 491.93337 DYNA INTERN> 86.72949 103.18879 0.00000 43.62938 30.88741 DYNA EXTERN> -169.16405 -462.79352 0.00000 -272.11274 0.00000 DYNA PRESS> 0.00000 -327.95558 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 -402.01094 242.96626 -644.97720 294.26278 DYNA PROP> 21.00834 -399.59372 249.81855 2.41722 338.25248 DYNA INTERN> 69.21948 105.76508 0.00000 43.44087 40.49246 DYNA EXTERN> -164.61479 -469.10955 0.00000 -270.17075 0.00000 DYNA PRESS> 0.00000 -225.50166 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.01094 242.96626 -644.97720 294.26278 DYNA PROP> 21.00834 -401.42916 249.81855 0.58178 338.25248 DYNA INTERN> 69.21948 105.76508 0.00000 43.44087 40.49246 DYNA EXTERN> -164.61479 -469.10955 0.00000 -270.17075 0.00000 DYNA PRESS> 0.00000 -225.50166 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 -402.25522 249.63345 -651.88866 302.33758 DYNA PROP> 20.80651 -399.69534 256.56700 2.55988 -284.96512 DYNA INTERN> 75.50032 100.45470 0.00000 32.84228 36.50631 DYNA EXTERN> -151.56833 -478.09651 0.00000 -267.52744 0.00000 DYNA PRESS> 0.00000 189.97674 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 -402.63642 237.53792 -640.17434 287.68837 DYNA PROP> 20.39631 -399.86109 244.13761 2.77533 -222.26288 DYNA INTERN> 79.40648 113.06238 0.00000 37.91044 43.73864 DYNA EXTERN> -158.94095 -486.06933 0.00000 -269.28200 0.00000 DYNA PRESS> 0.00000 148.17525 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.63642 237.53792 -640.17434 287.68837 DYNA PROP> 20.39631 -401.00940 244.13761 1.62702 -222.26288 DYNA INTERN> 79.40648 113.06238 0.00000 37.91044 43.73864 DYNA EXTERN> -158.94095 -486.06933 0.00000 -269.28200 0.00000 DYNA PRESS> 0.00000 148.17525 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 -402.47842 253.23500 -655.71342 306.69952 DYNA PROP> 20.97066 -399.83769 259.91954 2.64073 122.69432 DYNA INTERN> 73.59407 104.83217 0.00000 30.62686 46.33558 DYNA EXTERN> -158.38066 -486.96905 0.00000 -265.75239 0.00000 DYNA PRESS> 0.00000 -81.79621 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 -401.58990 240.54553 -642.13543 291.33097 DYNA PROP> 21.63128 -399.58217 247.66991 2.00773 437.83979 DYNA INTERN> 90.00915 103.59013 0.00000 36.95114 33.09478 DYNA EXTERN> -166.83331 -473.90149 0.00000 -265.04583 0.00000 DYNA PRESS> 0.00000 -291.89319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.58990 240.54553 -642.13543 291.33097 DYNA PROP> 21.63128 -399.41357 247.66991 2.17633 437.83979 DYNA INTERN> 90.00915 103.59013 0.00000 36.95114 33.09478 DYNA EXTERN> -166.83331 -473.90149 0.00000 -265.04583 0.00000 DYNA PRESS> 0.00000 -291.89319 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 -402.02485 237.46837 -639.49323 287.60414 DYNA PROP> 20.96764 -399.56605 244.15639 2.45880 246.68209 DYNA INTERN> 76.05839 106.96801 0.00000 40.67004 39.54670 DYNA EXTERN> -166.98722 -470.14406 0.00000 -265.60509 0.00000 DYNA PRESS> 0.00000 -164.45473 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 -402.56335 260.82581 -663.38915 315.89294 DYNA PROP> 20.03211 -399.69421 267.00898 2.86914 -81.18692 DYNA INTERN> 74.09568 105.10694 0.00000 32.67682 36.12573 DYNA EXTERN> -169.71471 -474.65754 0.00000 -267.02208 0.00000 DYNA PRESS> 0.00000 54.12462 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.02594 243.72442 -645.75036 295.18100 AVER PROP> 21.23349 -399.71129 250.66878 2.31465 256.01136 AVER INTERN> 81.21945 106.41625 0.00000 37.35391 37.60096 AVER EXTERN> -163.08676 -476.59046 0.00000 -268.66371 0.00000 AVER PRESS> 0.00000 -170.67424 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2468.00000 0.39764 8.43835 8.70525 10.21991 FLUC PROP> 0.65015 0.11387 8.19634 0.41273 310.63362 FLUC INTERN> 6.58158 6.50809 0.00000 4.25638 4.24925 FLUC EXTERN> 6.17257 7.00676 0.00000 2.11253 0.00000 FLUC PRESS> 0.00000 207.08908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.63481149E-05 -1.63481149E-05 E AT STEP 0 : -399.70311 -399.70311 CORR. COEFFICIENT : -4.14447590E-02 -4.14447590E-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> 1234000 2468.00000 -402.56335 260.82581 -663.38915 315.89294 DYNA PROP> 20.03211 -403.03804 267.00898 -0.47469 -81.18692 DYNA INTERN> 74.09568 105.10694 0.00000 32.67682 36.12573 DYNA EXTERN> -169.71471 -474.65754 0.00000 -267.02208 0.00000 DYNA PRESS> 0.00000 54.12462 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 -401.54923 238.70637 -640.25560 289.10351 DYNA PROP> 21.33788 -399.63735 245.99108 1.91188 574.99891 DYNA INTERN> 88.37294 117.91388 0.00000 31.85756 36.80760 DYNA EXTERN> -168.80680 -480.09945 0.00000 -266.30134 0.00000 DYNA PRESS> 0.00000 -383.33261 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 -401.04085 231.95634 -632.99719 280.92838 DYNA PROP> 22.26958 -399.56777 239.79899 1.47308 154.19151 DYNA INTERN> 90.76666 114.75766 0.00000 31.38075 32.03737 DYNA EXTERN> -155.85016 -484.64600 0.00000 -261.44348 0.00000 DYNA PRESS> 0.00000 -102.79434 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.04085 231.95634 -632.99719 280.92838 DYNA PROP> 22.26958 -398.13877 239.79899 2.90208 154.19151 DYNA INTERN> 90.76666 114.75766 0.00000 31.38075 32.03737 DYNA EXTERN> -155.85016 -484.64600 0.00000 -261.44348 0.00000 DYNA PRESS> 0.00000 -102.79434 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 -401.64663 239.90790 -641.55452 290.55872 DYNA PROP> 21.72258 -399.57297 247.26171 2.07365 127.96129 DYNA INTERN> 80.83146 116.66272 0.00000 33.98202 35.25022 DYNA EXTERN> -165.19625 -479.75794 0.00000 -263.32675 0.00000 DYNA PRESS> 0.00000 -85.30753 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 -402.05542 242.15607 -644.21149 293.28154 DYNA PROP> 20.66352 -399.24962 249.05870 2.80580 353.47401 DYNA INTERN> 84.12986 113.02566 0.00000 34.68547 33.74089 DYNA EXTERN> -166.67751 -481.26393 0.00000 -261.85193 0.00000 DYNA PRESS> 0.00000 -235.64934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05542 242.15607 -644.21149 293.28154 DYNA PROP> 20.66352 -398.97445 249.05870 3.08097 353.47401 DYNA INTERN> 84.12986 113.02566 0.00000 34.68547 33.74089 DYNA EXTERN> -166.67751 -481.26393 0.00000 -261.85193 0.00000 DYNA PRESS> 0.00000 -235.64934 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 -402.07444 252.39878 -654.47323 305.68675 DYNA PROP> 21.25085 -399.25658 259.17118 2.81786 116.88928 DYNA INTERN> 72.79534 114.01174 0.00000 37.25247 28.67939 DYNA EXTERN> -162.34322 -485.86368 0.00000 -259.00526 0.00000 DYNA PRESS> 0.00000 -77.92618 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 -401.34300 237.85273 -639.19573 288.06965 DYNA PROP> 21.91806 -399.41991 245.30473 1.92309 141.60168 DYNA INTERN> 74.03553 113.30870 0.00000 33.45396 52.51624 DYNA EXTERN> -167.81243 -484.26312 0.00000 -260.43461 0.00000 DYNA PRESS> 0.00000 -94.40112 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.34300 237.85273 -639.19573 288.06965 DYNA PROP> 21.91806 -400.21921 245.30473 1.12379 141.60168 DYNA INTERN> 74.03553 113.30870 0.00000 33.45396 52.51624 DYNA EXTERN> -167.81243 -484.26312 0.00000 -260.43461 0.00000 DYNA PRESS> 0.00000 -94.40112 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 -401.79056 239.28340 -641.07396 289.80236 DYNA PROP> 20.99011 -399.41665 246.18839 2.37391 298.81326 DYNA INTERN> 83.91381 112.42151 0.00000 31.65500 44.81804 DYNA EXTERN> -176.37072 -474.34199 0.00000 -263.16961 0.00000 DYNA PRESS> 0.00000 -199.20884 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 -401.72006 246.63142 -648.35148 298.70175 DYNA PROP> 21.48800 -399.57968 253.81033 2.14038 528.92740 DYNA INTERN> 89.55755 100.39829 0.00000 37.23142 41.48950 DYNA EXTERN> -168.95826 -482.33503 0.00000 -265.73495 0.00000 DYNA PRESS> 0.00000 -352.61827 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.72006 246.63142 -648.35148 298.70175 DYNA PROP> 21.48800 -399.91868 253.81033 1.80138 528.92740 DYNA INTERN> 89.55755 100.39829 0.00000 37.23142 41.48950 DYNA EXTERN> -168.95826 -482.33503 0.00000 -265.73495 0.00000 DYNA PRESS> 0.00000 -352.61827 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 -402.09744 241.93646 -644.03390 293.01556 DYNA PROP> 20.83383 -399.73995 248.72471 2.35749 158.06061 DYNA INTERN> 89.77732 113.96242 0.00000 31.74909 34.51588 DYNA EXTERN> -160.07480 -488.01531 0.00000 -265.94850 0.00000 DYNA PRESS> 0.00000 -105.37374 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 -401.69687 242.47193 -644.16879 293.66408 DYNA PROP> 21.64399 -399.53195 249.63779 2.16492 475.09388 DYNA INTERN> 87.09637 116.32553 0.00000 37.49151 33.67691 DYNA EXTERN> -162.73401 -493.17763 0.00000 -262.84748 0.00000 DYNA PRESS> 0.00000 -316.72926 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.83026 243.33118 -645.16144 294.70474 AVER PROP> 21.36843 -399.49361 250.34229 2.33665 247.47066 AVER INTERN> 83.87296 108.58381 0.00000 35.26329 37.83022 AVER EXTERN> -166.42491 -480.87896 0.00000 -263.40786 0.00000 AVER PRESS> 0.00000 -164.98044 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2470.00000 0.38262 8.38986 8.62477 10.16118 FLUC PROP> 0.63439 0.14785 8.16772 0.39730 244.43024 FLUC INTERN> 6.30687 6.78061 0.00000 4.07865 4.41919 FLUC EXTERN> 6.42544 5.79936 0.00000 2.18086 0.00000 FLUC PRESS> 0.00000 162.95349 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -8.52813951E-05 -8.52813951E-05 E AT STEP 0 : -399.45092 -399.45092 CORR. COEFFICIENT : -0.16651560 -0.16651560 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.69687 242.47193 -644.16879 293.66408 DYNA PROP> 21.64399 -401.14344 249.63779 0.55343 475.09388 DYNA INTERN> 87.09637 116.32553 0.00000 37.49151 33.67691 DYNA EXTERN> -162.73401 -493.17763 0.00000 -262.84748 0.00000 DYNA PRESS> 0.00000 -316.72926 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 -401.97178 245.41195 -647.38373 297.22482 DYNA PROP> 21.35253 -399.53976 252.40357 2.43202 402.60034 DYNA INTERN> 86.19872 113.74624 0.00000 35.42430 40.22048 DYNA EXTERN> -171.82545 -485.10161 0.00000 -266.04642 0.00000 DYNA PRESS> 0.00000 -268.40023 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 -402.04191 240.51397 -642.55588 291.29275 DYNA PROP> 21.24089 -399.58394 247.48337 2.45796 325.18763 DYNA INTERN> 79.38853 111.75615 0.00000 31.07704 49.13394 DYNA EXTERN> -159.81715 -489.53328 0.00000 -264.56112 0.00000 DYNA PRESS> 0.00000 -216.79175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04191 240.51397 -642.55588 291.29275 DYNA PROP> 21.24089 -400.97905 247.48337 1.06286 325.18763 DYNA INTERN> 79.38853 111.75615 0.00000 31.07704 49.13394 DYNA EXTERN> -159.81715 -489.53328 0.00000 -264.56112 0.00000 DYNA PRESS> 0.00000 -216.79175 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 -402.26382 241.89429 -644.15812 292.96449 DYNA PROP> 21.57719 -399.62404 248.87215 2.63979 536.91091 DYNA INTERN> 83.24947 103.57748 0.00000 33.60232 44.89630 DYNA EXTERN> -162.70045 -479.40041 0.00000 -267.38282 0.00000 DYNA PRESS> 0.00000 -357.94061 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 -401.94589 248.74676 -650.69265 301.26369 DYNA PROP> 21.21031 -399.57454 255.69117 2.37134 29.91284 DYNA INTERN> 76.18109 112.57028 0.00000 31.01417 42.50098 DYNA EXTERN> -171.09065 -473.91841 0.00000 -267.95013 0.00000 DYNA PRESS> 0.00000 -19.94190 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.94589 248.74676 -650.69265 301.26369 DYNA PROP> 21.21031 -403.36838 255.69117 -1.42250 29.91284 DYNA INTERN> 76.18109 112.57028 0.00000 31.01417 42.50098 DYNA EXTERN> -171.09065 -473.91841 0.00000 -267.95013 0.00000 DYNA PRESS> 0.00000 -19.94190 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 -402.38970 247.48925 -649.87895 299.74069 DYNA PROP> 20.93171 -399.57078 254.07004 2.81891 430.78718 DYNA INTERN> 81.15771 108.15265 0.00000 39.34096 34.33963 DYNA EXTERN> -165.71989 -478.08514 0.00000 -269.06486 0.00000 DYNA PRESS> 0.00000 -287.19145 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 -401.62210 242.07952 -643.70162 293.18883 DYNA PROP> 22.03137 -399.58604 249.42394 2.03605 87.15756 DYNA INTERN> 83.38345 102.38074 0.00000 35.41814 42.36498 DYNA EXTERN> -154.11239 -488.17110 0.00000 -264.96544 0.00000 DYNA PRESS> 0.00000 -58.10504 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> 1235600 2471.20000 -401.62210 242.07952 -643.70162 293.18883 DYNA PROP> 22.03137 -398.48757 249.42394 3.13453 87.15756 DYNA INTERN> 83.38345 102.38074 0.00000 35.41814 42.36498 DYNA EXTERN> -154.11239 -488.17110 0.00000 -264.96544 0.00000 DYNA PRESS> 0.00000 -58.10504 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 -402.29418 248.64652 -650.94070 301.14228 DYNA PROP> 20.66975 -399.42882 255.21036 2.86536 203.66952 DYNA INTERN> 75.22589 103.90178 0.00000 33.94268 38.99470 DYNA EXTERN> -159.32097 -477.57039 0.00000 -266.11439 0.00000 DYNA PRESS> 0.00000 -135.77968 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 -402.19445 248.16223 -650.35668 300.55575 DYNA PROP> 20.97577 -399.62812 254.80934 2.56633 591.27570 DYNA INTERN> 81.76092 98.01398 0.00000 39.57357 39.90481 DYNA EXTERN> -155.34335 -487.97170 0.00000 -266.29492 0.00000 DYNA PRESS> 0.00000 -394.18380 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.19445 248.16223 -650.35668 300.55575 DYNA PROP> 20.97577 -398.70648 254.80934 3.48797 591.27570 DYNA INTERN> 81.76092 98.01398 0.00000 39.57357 39.90481 DYNA EXTERN> -155.34335 -487.97170 0.00000 -266.29492 0.00000 DYNA PRESS> 0.00000 -394.18380 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 -401.62025 238.37962 -639.99987 288.70777 DYNA PROP> 21.28181 -399.26067 245.40569 2.35958 668.92840 DYNA INTERN> 80.84355 117.35137 0.00000 33.39908 49.10699 DYNA EXTERN> -167.02284 -491.17816 0.00000 -262.49985 0.00000 DYNA PRESS> 0.00000 -445.95227 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 -402.04088 256.16888 -658.20976 310.25281 DYNA PROP> 21.17852 -399.26470 262.83500 2.77619 583.61172 DYNA INTERN> 79.87488 105.51360 0.00000 40.67413 35.30429 DYNA EXTERN> -168.38454 -488.17525 0.00000 -263.01686 0.00000 DYNA PRESS> 0.00000 -389.07448 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.86434 244.58379 -646.44814 296.22182 AVER PROP> 21.30504 -399.52159 251.60961 2.34276 243.17318 AVER INTERN> 81.16169 108.82305 0.00000 35.60000 39.70367 AVER EXTERN> -164.69120 -481.40242 0.00000 -265.64294 0.00000 AVER PRESS> 0.00000 -162.11545 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2472.00000 0.39489 8.33297 8.56338 10.09228 FLUC PROP> 0.64014 0.12023 8.09589 0.41330 231.39360 FLUC INTERN> 6.32979 7.00083 0.00000 4.12084 4.33941 FLUC EXTERN> 5.57036 6.39026 0.00000 2.52342 0.00000 FLUC PRESS> 0.00000 154.26240 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.41812694E-04 1.41812694E-04 E AT STEP 0 : -399.59256 -399.59256 CORR. COEFFICIENT : 0.34048144 0.34048144 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04088 256.16888 -658.20976 310.25281 DYNA PROP> 21.17852 -400.03294 262.83500 2.00794 583.61172 DYNA INTERN> 79.87488 105.51360 0.00000 40.67413 35.30429 DYNA EXTERN> -168.38454 -488.17525 0.00000 -263.01686 0.00000 DYNA PRESS> 0.00000 -389.07448 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 -401.75882 242.01870 -643.77751 293.11516 DYNA PROP> 21.32201 -399.36329 249.13402 2.39553 -157.20183 DYNA INTERN> 79.26031 115.97279 0.00000 32.16552 38.80592 DYNA EXTERN> -155.33701 -491.15586 0.00000 -263.48918 0.00000 DYNA PRESS> 0.00000 104.80122 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 -402.05642 256.84436 -658.90077 311.07090 DYNA PROP> 21.88350 -399.41190 263.90093 2.64451 90.10502 DYNA INTERN> 88.04128 103.38773 0.00000 23.74005 36.10834 DYNA EXTERN> -154.35623 -487.90752 0.00000 -267.91442 0.00000 DYNA PRESS> 0.00000 -60.07001 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.05642 256.84436 -658.90077 311.07090 DYNA PROP> 21.88350 -400.33425 263.90093 1.72216 90.10502 DYNA INTERN> 88.04128 103.38773 0.00000 23.74005 36.10834 DYNA EXTERN> -154.35623 -487.90752 0.00000 -267.91442 0.00000 DYNA PRESS> 0.00000 -60.07001 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 -401.69866 241.14958 -642.84824 292.06255 DYNA PROP> 22.83797 -399.58424 248.93652 2.11442 393.78555 DYNA INTERN> 90.15061 104.34849 0.00000 35.66641 37.11033 DYNA EXTERN> -167.04166 -469.07585 0.00000 -274.00657 0.00000 DYNA PRESS> 0.00000 -262.52370 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 -402.26497 257.32456 -659.58953 311.65248 DYNA PROP> 21.61863 -399.51762 264.63152 2.74735 202.12266 DYNA INTERN> 76.59469 107.84023 0.00000 28.91426 31.09914 DYNA EXTERN> -156.37184 -476.14790 0.00000 -271.51812 0.00000 DYNA PRESS> 0.00000 -134.74844 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.26497 257.32456 -659.58953 311.65248 DYNA PROP> 21.61863 -398.34552 264.63152 3.91945 202.12266 DYNA INTERN> 76.59469 107.84023 0.00000 28.91426 31.09914 DYNA EXTERN> -156.37184 -476.14790 0.00000 -271.51812 0.00000 DYNA PRESS> 0.00000 -134.74844 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 -402.51152 244.01184 -646.52336 295.52911 DYNA PROP> 21.55913 -399.52035 251.00700 2.99116 662.01111 DYNA INTERN> 94.88031 102.93042 0.00000 33.48359 34.71676 DYNA EXTERN> -173.50957 -466.52943 0.00000 -272.49542 0.00000 DYNA PRESS> 0.00000 -441.34074 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 -403.30362 268.15862 -671.46225 324.77390 DYNA PROP> 20.37132 -399.48665 274.47918 3.81697 221.59931 DYNA INTERN> 76.38905 96.90037 0.00000 31.94674 36.95066 DYNA EXTERN> -166.21879 -477.75582 0.00000 -269.67445 0.00000 DYNA PRESS> 0.00000 -147.73287 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.30362 268.15862 -671.46225 324.77390 DYNA PROP> 20.37132 -402.95338 274.47918 0.35024 221.59931 DYNA INTERN> 76.38905 96.90037 0.00000 31.94674 36.95066 DYNA EXTERN> -166.21879 -477.75582 0.00000 -269.67445 0.00000 DYNA PRESS> 0.00000 -147.73287 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 -402.15793 244.49880 -646.65674 296.11888 DYNA PROP> 21.42143 -399.50234 251.84575 2.65559 375.23089 DYNA INTERN> 83.47826 104.34972 0.00000 33.53008 46.27244 DYNA EXTERN> -173.71682 -472.21190 0.00000 -268.35852 0.00000 DYNA PRESS> 0.00000 -250.15393 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 -402.52856 244.50455 -647.03311 296.12584 DYNA PROP> 20.33357 -399.53262 251.44922 2.99594 228.50340 DYNA INTERN> 82.78081 105.31254 0.00000 33.10071 36.72053 DYNA EXTERN> -160.03565 -482.96686 0.00000 -261.94520 0.00000 DYNA PRESS> 0.00000 -152.33560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52856 244.50455 -647.03311 296.12584 DYNA PROP> 20.33357 -401.68348 251.44922 0.84508 228.50340 DYNA INTERN> 82.78081 105.31254 0.00000 33.10071 36.72053 DYNA EXTERN> -160.03565 -482.96686 0.00000 -261.94520 0.00000 DYNA PRESS> 0.00000 -152.33560 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 -402.09338 248.89612 -650.98950 301.44458 DYNA PROP> 21.82670 -399.45887 256.13708 2.63451 282.04101 DYNA INTERN> 85.59211 110.61039 0.00000 30.52774 35.45458 DYNA EXTERN> -160.31828 -491.52662 0.00000 -261.32942 0.00000 DYNA PRESS> 0.00000 -188.02734 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 -402.04436 252.34138 -654.38574 305.61723 DYNA PROP> 21.42266 -399.20807 259.33482 2.83628 649.41846 DYNA INTERN> 85.99630 115.12565 0.00000 26.39949 40.19827 DYNA EXTERN> -174.56681 -483.36827 0.00000 -264.17037 0.00000 DYNA PRESS> 0.00000 -432.94564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.91283 245.03309 -646.94592 296.76596 AVER PROP> 21.79880 -399.45820 252.39736 2.45463 265.55295 AVER INTERN> 84.40124 109.23152 0.00000 32.92475 38.86482 AVER EXTERN> -165.86018 -479.38116 0.00000 -267.12690 0.00000 AVER PRESS> 0.00000 -177.03530 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2474.00000 0.38188 7.95642 8.16286 9.63623 FLUC PROP> 0.60704 0.11491 7.69932 0.38630 240.86496 FLUC INTERN> 6.32937 7.33012 0.00000 4.09739 4.08497 FLUC EXTERN> 7.00597 7.42439 0.00000 3.98549 0.00000 FLUC PRESS> 0.00000 160.57664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.14894509E-04 -1.14894509E-04 E AT STEP 0 : -399.40069 -399.40069 CORR. COEFFICIENT : -0.28863088 -0.28863088 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.04436 252.34138 -654.38574 305.61723 DYNA PROP> 21.42266 -399.98839 259.33482 2.05597 649.41846 DYNA INTERN> 85.99630 115.12565 0.00000 26.39949 40.19827 DYNA EXTERN> -174.56681 -483.36827 0.00000 -264.17037 0.00000 DYNA PRESS> 0.00000 -432.94564 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 -401.56981 240.96032 -642.53013 291.83333 DYNA PROP> 22.22596 -399.23535 248.41531 2.33446 221.69354 DYNA INTERN> 93.30701 111.03785 0.00000 32.20469 38.87524 DYNA EXTERN> -171.43802 -481.05658 0.00000 -265.46031 0.00000 DYNA PRESS> 0.00000 -147.79569 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 -401.97768 248.99800 -650.97568 301.56797 DYNA PROP> 21.41519 -399.18164 255.98239 2.79604 -307.26753 DYNA INTERN> 81.56953 112.30077 0.00000 38.10121 37.67623 DYNA EXTERN> -175.03852 -483.06299 0.00000 -262.52190 0.00000 DYNA PRESS> 0.00000 204.84502 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.97768 248.99800 -650.97568 301.56797 DYNA PROP> 21.41519 -397.42910 255.98239 4.54858 -307.26753 DYNA INTERN> 81.56953 112.30077 0.00000 38.10121 37.67623 DYNA EXTERN> -175.03852 -483.06299 0.00000 -262.52190 0.00000 DYNA PRESS> 0.00000 204.84502 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 -401.90639 244.64380 -646.55019 296.29449 DYNA PROP> 21.91122 -399.41985 251.87983 2.48654 372.01594 DYNA INTERN> 94.86596 102.19035 0.00000 33.66878 39.46993 DYNA EXTERN> -161.08786 -492.05482 0.00000 -263.60256 0.00000 DYNA PRESS> 0.00000 -248.01062 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 -401.22663 233.93891 -635.16554 283.32952 DYNA PROP> 22.87656 -399.37432 241.84503 1.85231 193.14552 DYNA INTERN> 93.25093 117.43634 0.00000 41.83251 32.29628 DYNA EXTERN> -172.13611 -481.57716 0.00000 -266.26833 0.00000 DYNA PRESS> 0.00000 -128.76368 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.22663 233.93891 -635.16554 283.32952 DYNA PROP> 22.87656 -394.84543 241.84503 6.38121 193.14552 DYNA INTERN> 93.25093 117.43634 0.00000 41.83251 32.29628 DYNA EXTERN> -172.13611 -481.57716 0.00000 -266.26833 0.00000 DYNA PRESS> 0.00000 -128.76368 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 -402.42068 249.49047 -651.91115 302.16442 DYNA PROP> 21.06429 -399.36939 256.18742 3.05129 526.95809 DYNA INTERN> 79.54678 97.30413 0.00000 42.76842 39.06149 DYNA EXTERN> -169.89015 -477.05310 0.00000 -263.64873 0.00000 DYNA PRESS> 0.00000 -351.30539 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 -401.68662 242.83823 -644.52485 294.10772 DYNA PROP> 22.38055 -399.37659 250.22236 2.31002 749.87662 DYNA INTERN> 93.30115 96.13756 0.00000 38.35727 37.78092 DYNA EXTERN> -169.39233 -475.46502 0.00000 -265.24438 0.00000 DYNA PRESS> 0.00000 -499.91775 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.68662 242.83823 -644.52485 294.10772 DYNA PROP> 22.38055 -397.98138 250.22236 3.70523 749.87662 DYNA INTERN> 93.30115 96.13756 0.00000 38.35727 37.78092 DYNA EXTERN> -169.39233 -475.46502 0.00000 -265.24438 0.00000 DYNA PRESS> 0.00000 -499.91775 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 -402.03090 257.95902 -659.98992 312.42090 DYNA PROP> 22.25975 -399.55866 265.20901 2.47224 693.04359 DYNA INTERN> 98.22365 94.54059 0.00000 30.43732 38.37428 DYNA EXTERN> -167.75470 -488.45777 0.00000 -265.35329 0.00000 DYNA PRESS> 0.00000 -462.02906 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 -401.92105 229.15504 -631.07609 277.53565 DYNA PROP> 21.98858 -399.49623 236.57401 2.42482 668.94964 DYNA INTERN> 85.71330 123.86393 0.00000 32.10722 38.01889 DYNA EXTERN> -163.62077 -478.41415 0.00000 -268.74452 0.00000 DYNA PRESS> 0.00000 -445.96643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.92105 229.15504 -631.07609 277.53565 DYNA PROP> 21.98858 -398.57927 236.57401 3.34177 668.94964 DYNA INTERN> 85.71330 123.86393 0.00000 32.10722 38.01889 DYNA EXTERN> -163.62077 -478.41415 0.00000 -268.74452 0.00000 DYNA PRESS> 0.00000 -445.96643 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 -402.14486 251.01662 -653.16149 304.01278 DYNA PROP> 21.89314 -399.36395 258.06970 2.78092 -45.67755 DYNA INTERN> 73.72460 100.81096 0.00000 38.68611 41.05110 DYNA EXTERN> -163.17491 -479.96237 0.00000 -264.29698 0.00000 DYNA PRESS> 0.00000 30.45170 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 -401.84525 241.66732 -643.51257 292.68960 DYNA PROP> 22.11860 -399.34032 248.99644 2.50492 387.75193 DYNA INTERN> 89.07136 108.32222 0.00000 30.70263 45.49591 DYNA EXTERN> -169.95642 -482.28840 0.00000 -264.85987 0.00000 DYNA PRESS> 0.00000 -258.50129 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.82339 245.81542 -647.63881 297.71347 AVER PROP> 21.83331 -399.39227 253.10780 2.43112 250.88653 AVER INTERN> 85.46974 107.35442 0.00000 36.76542 38.95177 AVER EXTERN> -169.69928 -481.42956 0.00000 -265.05132 0.00000 AVER PRESS> 0.00000 -167.25769 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2476.00000 0.39570 8.35253 8.60289 10.11597 FLUC PROP> 0.64055 0.09177 8.10634 0.42109 271.11709 FLUC INTERN> 6.39027 7.24750 0.00000 4.35959 4.35027 FLUC EXTERN> 5.62200 5.39671 0.00000 1.54631 0.00000 FLUC PRESS> 0.00000 180.74473 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -1.45402723E-04 -1.45402723E-04 E AT STEP 0 : -399.31949 -399.31949 CORR. COEFFICIENT : -0.45738294 -0.45738294 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.84525 241.66732 -643.51257 292.68960 DYNA PROP> 22.11860 -398.14570 248.99644 3.69954 387.75193 DYNA INTERN> 89.07136 108.32222 0.00000 30.70263 45.49591 DYNA EXTERN> -169.95642 -482.28840 0.00000 -264.85987 0.00000 DYNA PRESS> 0.00000 -258.50129 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 -401.37349 237.96161 -639.33509 288.20151 DYNA PROP> 22.77746 -399.30230 245.73426 2.07119 217.47599 DYNA INTERN> 102.38784 101.30733 0.00000 32.11289 36.75981 DYNA EXTERN> -157.95544 -486.19189 0.00000 -267.75563 0.00000 DYNA PRESS> 0.00000 -144.98399 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 -402.37950 239.55652 -641.93602 290.13315 DYNA PROP> 21.35527 -399.26290 246.47628 3.11659 205.20267 DYNA INTERN> 74.51705 119.23307 0.00000 34.64688 36.85153 DYNA EXTERN> -165.14594 -473.67236 0.00000 -268.36625 0.00000 DYNA PRESS> 0.00000 -136.80178 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.37950 239.55652 -641.93602 290.13315 DYNA PROP> 21.35527 -397.99324 246.47628 4.38626 205.20267 DYNA INTERN> 74.51705 119.23307 0.00000 34.64688 36.85153 DYNA EXTERN> -165.14594 -473.67236 0.00000 -268.36625 0.00000 DYNA PRESS> 0.00000 -136.80178 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 -401.56038 236.51295 -638.07333 286.44700 DYNA PROP> 22.43866 -399.35172 244.36472 2.20866 444.71682 DYNA INTERN> 89.99913 107.59632 0.00000 36.71821 41.49805 DYNA EXTERN> -153.59614 -492.40156 0.00000 -267.88734 0.00000 DYNA PRESS> 0.00000 -296.47788 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 -402.15923 238.95346 -641.11269 289.40276 DYNA PROP> 21.24800 -399.31743 246.09220 2.84180 200.32039 DYNA INTERN> 73.92902 118.38768 0.00000 36.71681 40.38939 DYNA EXTERN> -172.56954 -471.09522 0.00000 -266.87084 0.00000 DYNA PRESS> 0.00000 -133.54693 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.15923 238.95346 -641.11269 289.40276 DYNA PROP> 21.24800 -402.46645 246.09220 -0.30722 200.32039 DYNA INTERN> 73.92902 118.38768 0.00000 36.71681 40.38939 DYNA EXTERN> -172.56954 -471.09522 0.00000 -266.87084 0.00000 DYNA PRESS> 0.00000 -133.54693 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 -402.05884 241.81595 -643.87479 292.86961 DYNA PROP> 21.17776 -399.30023 248.98364 2.75861 369.59995 DYNA INTERN> 85.31111 104.69791 0.00000 49.00904 36.89575 DYNA EXTERN> -176.20645 -474.08797 0.00000 -269.49418 0.00000 DYNA PRESS> 0.00000 -246.39996 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 -401.50913 243.14682 -644.65594 294.48145 DYNA PROP> 22.52216 -399.25072 250.93340 2.25840 549.94657 DYNA INTERN> 84.74747 107.29344 0.00000 36.81922 45.24537 DYNA EXTERN> -172.26956 -476.46942 0.00000 -270.02246 0.00000 DYNA PRESS> 0.00000 -366.63105 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.50913 243.14682 -644.65594 294.48145 DYNA PROP> 22.52216 -397.93680 250.93340 3.57233 549.94657 DYNA INTERN> 84.74747 107.29344 0.00000 36.81922 45.24537 DYNA EXTERN> -172.26956 -476.46942 0.00000 -270.02246 0.00000 DYNA PRESS> 0.00000 -366.63105 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 -402.20859 243.82180 -646.03039 295.29894 DYNA PROP> 21.38652 -399.36313 251.03529 2.84546 258.65856 DYNA INTERN> 87.29603 106.57084 0.00000 40.35161 32.91316 DYNA EXTERN> -177.74614 -462.33881 0.00000 -273.07707 0.00000 DYNA PRESS> 0.00000 -172.43904 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 -402.48859 243.37861 -645.86720 294.76219 DYNA PROP> 21.20560 -399.42001 250.62077 3.06857 448.72835 DYNA INTERN> 82.95199 116.91031 0.00000 32.39517 30.64733 DYNA EXTERN> -176.92423 -455.89968 0.00000 -275.94810 0.00000 DYNA PRESS> 0.00000 -299.15223 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.48859 243.37861 -645.86720 294.76219 DYNA PROP> 21.20560 -399.13622 250.62077 3.35237 448.72835 DYNA INTERN> 82.95199 116.91031 0.00000 32.39517 30.64733 DYNA EXTERN> -176.92423 -455.89968 0.00000 -275.94810 0.00000 DYNA PRESS> 0.00000 -299.15223 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 -401.17299 236.58194 -637.75493 286.53056 DYNA PROP> 23.63409 -399.48021 245.10474 1.69278 298.76881 DYNA INTERN> 92.97801 113.90863 0.00000 34.86336 36.12853 DYNA EXTERN> -168.83849 -476.23487 0.00000 -270.56012 0.00000 DYNA PRESS> 0.00000 -199.17921 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 -402.07855 248.99418 -651.07273 301.56335 DYNA PROP> 22.14514 -399.40766 256.52566 2.67089 825.13530 DYNA INTERN> 93.30561 100.39518 0.00000 35.48168 33.51250 DYNA EXTERN> -172.51884 -471.29599 0.00000 -269.95286 0.00000 DYNA PRESS> 0.00000 -550.09020 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.85638 244.09999 -645.95637 295.63587 AVER PROP> 22.12407 -399.35331 251.61207 2.50307 271.31668 AVER INTERN> 86.76316 108.36369 0.00000 34.67820 36.88758 AVER EXTERN> -169.18194 -473.96375 0.00000 -269.50330 0.00000 AVER PRESS> 0.00000 -180.87778 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2478.00000 0.39013 8.16521 8.38987 9.88910 FLUC PROP> 0.67721 0.08834 7.93593 0.41513 274.43843 FLUC INTERN> 6.48965 6.51758 0.00000 3.78577 4.18891 FLUC EXTERN> 6.73027 8.58093 0.00000 2.68246 0.00000 FLUC PRESS> 0.00000 182.95895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -5.12438769E-05 -5.12438769E-05 E AT STEP 0 : -399.32766 -399.32766 CORR. COEFFICIENT : -0.16744569 -0.16744569 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.07855 248.99418 -651.07273 301.56335 DYNA PROP> 22.14514 -401.21961 256.52566 0.85894 825.13530 DYNA INTERN> 93.30561 100.39518 0.00000 35.48168 33.51250 DYNA EXTERN> -172.51884 -471.29599 0.00000 -269.95286 0.00000 DYNA PRESS> 0.00000 -550.09020 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 -402.19113 259.37259 -661.56372 314.13291 DYNA PROP> 22.46525 -399.33727 267.04042 2.85386 496.38645 DYNA INTERN> 82.62405 109.16326 0.00000 31.82949 32.36984 DYNA EXTERN> -166.01488 -487.37950 0.00000 -264.15599 0.00000 DYNA PRESS> 0.00000 -330.92430 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 -401.95465 238.43216 -640.38681 288.77141 DYNA PROP> 22.07529 -399.25530 246.00046 2.69935 -93.40745 DYNA INTERN> 83.83363 109.97380 0.00000 33.02377 37.86738 DYNA EXTERN> -161.98671 -482.71305 0.00000 -260.38564 0.00000 DYNA PRESS> 0.00000 62.27163 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.95465 238.43216 -640.38681 288.77141 DYNA PROP> 22.07529 -399.81743 246.00046 2.13722 -93.40745 DYNA INTERN> 83.83363 109.97380 0.00000 33.02377 37.86738 DYNA EXTERN> -161.98671 -482.71305 0.00000 -260.38564 0.00000 DYNA PRESS> 0.00000 62.27163 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 -401.36699 246.82533 -648.19232 298.93660 DYNA PROP> 22.57265 -399.34949 254.85750 2.01750 306.57822 DYNA INTERN> 89.71345 110.89089 0.00000 30.79949 31.14200 DYNA EXTERN> -177.35903 -472.61192 0.00000 -260.76722 0.00000 DYNA PRESS> 0.00000 -204.38548 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 -401.83783 253.92777 -655.76559 307.53854 DYNA PROP> 22.79856 -399.63299 261.87586 2.20484 302.41316 DYNA INTERN> 95.49483 117.07238 0.00000 26.40635 33.22696 DYNA EXTERN> -179.63921 -483.54059 0.00000 -264.78631 0.00000 DYNA PRESS> 0.00000 -201.60877 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> 1239400 2478.80000 -401.83783 253.92777 -655.76559 307.53854 DYNA PROP> 22.79856 -396.79980 261.87586 5.03802 302.41316 DYNA INTERN> 95.49483 117.07238 0.00000 26.40635 33.22696 DYNA EXTERN> -179.63921 -483.54059 0.00000 -264.78631 0.00000 DYNA PRESS> 0.00000 -201.60877 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 -402.31454 244.65150 -646.96603 296.30381 DYNA PROP> 22.05138 -399.69855 252.04890 2.61598 107.36618 DYNA INTERN> 85.39583 102.65392 0.00000 36.70984 38.71261 DYNA EXTERN> -161.12993 -482.07089 0.00000 -267.23742 0.00000 DYNA PRESS> 0.00000 -71.57745 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 -402.36784 245.02948 -647.39732 296.76160 DYNA PROP> 22.07990 -399.79977 252.45737 2.56807 559.80384 DYNA INTERN> 89.11354 106.12450 0.00000 29.26667 32.31572 DYNA EXTERN> -162.14752 -469.32839 0.00000 -272.74184 0.00000 DYNA PRESS> 0.00000 -373.20256 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.36784 245.02948 -647.39732 296.76160 DYNA PROP> 22.07990 -399.51288 252.45737 2.85495 559.80384 DYNA INTERN> 89.11354 106.12450 0.00000 29.26667 32.31572 DYNA EXTERN> -162.14752 -469.32839 0.00000 -272.74184 0.00000 DYNA PRESS> 0.00000 -373.20256 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 -402.21833 235.50687 -637.72520 285.22852 DYNA PROP> 22.08793 -399.74815 242.77574 2.47018 453.88821 DYNA INTERN> 93.39866 104.88994 0.00000 38.16699 31.69962 DYNA EXTERN> -159.43279 -474.80196 0.00000 -271.64565 0.00000 DYNA PRESS> 0.00000 -302.59214 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 -403.33003 264.58255 -667.91258 320.44283 DYNA PROP> 20.19330 -399.61432 270.62057 3.71571 213.43112 DYNA INTERN> 71.30915 97.99184 0.00000 35.30709 35.95366 DYNA EXTERN> -173.66961 -465.99128 0.00000 -268.81343 0.00000 DYNA PRESS> 0.00000 -142.28742 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -403.33003 264.58255 -667.91258 320.44283 DYNA PROP> 20.19330 -401.55968 270.62057 1.77035 213.43112 DYNA INTERN> 71.30915 97.99184 0.00000 35.30709 35.95366 DYNA EXTERN> -173.66961 -465.99128 0.00000 -268.81343 0.00000 DYNA PRESS> 0.00000 -142.28742 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 -402.38907 254.37232 -656.76139 308.07695 DYNA PROP> 20.82146 -399.54708 261.14139 2.84200 -125.98411 DYNA INTERN> 78.36083 105.61685 0.00000 31.68994 34.30414 DYNA EXTERN> -158.61164 -481.00135 0.00000 -267.12016 0.00000 DYNA PRESS> 0.00000 83.98941 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 -401.73879 233.98334 -635.72213 283.38333 DYNA PROP> 21.92868 -399.33070 241.44350 2.40809 15.15843 DYNA INTERN> 98.57997 100.61440 0.00000 34.02758 33.58086 DYNA EXTERN> -163.19789 -477.84772 0.00000 -261.47933 0.00000 DYNA PRESS> 0.00000 -10.10562 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -402.04371 245.19366 -647.23737 296.96043 AVER PROP> 22.00709 -399.53630 252.71508 2.50741 245.72971 AVER INTERN> 86.64027 111.18894 0.00000 31.53971 34.27651 AVER EXTERN> -167.58957 -476.78078 0.00000 -266.51245 0.00000 AVER PRESS> 0.00000 -163.81981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2480.00000 0.41609 8.90645 9.14318 10.78684 FLUC PROP> 0.67224 0.19712 8.69460 0.42281 288.55701 FLUC INTERN> 6.67307 6.83600 0.00000 4.45173 4.31445 FLUC EXTERN> 7.14195 6.69264 0.00000 4.07269 0.00000 FLUC PRESS> 0.00000 192.37134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -4.05460843E-04 -4.05460843E-04 E AT STEP 0 : -399.33337 -399.33337 CORR. COEFFICIENT : -0.59377271 -0.59377271 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.73879 233.98334 -635.72213 283.38333 DYNA PROP> 21.92868 -399.83308 241.44350 1.90571 15.15843 DYNA INTERN> 98.57997 100.61440 0.00000 34.02758 33.58086 DYNA EXTERN> -163.19789 -477.84772 0.00000 -261.47933 0.00000 DYNA PRESS> 0.00000 -10.10562 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 -401.69839 257.97780 -659.67619 312.44365 DYNA PROP> 21.36957 -399.27073 265.22986 2.42765 -37.91683 DYNA INTERN> 74.91492 111.12580 0.00000 30.27382 34.35666 DYNA EXTERN> -165.47517 -481.41767 0.00000 -263.45455 0.00000 DYNA PRESS> 0.00000 25.27789 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 -402.52050 235.72372 -638.24422 285.49115 DYNA PROP> 21.13081 -399.41427 242.38352 3.10623 103.34557 DYNA INTERN> 91.74619 107.69264 0.00000 31.34678 42.39238 DYNA EXTERN> -172.78838 -474.85575 0.00000 -263.77808 0.00000 DYNA PRESS> 0.00000 -68.89705 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.52050 235.72372 -638.24422 285.49115 DYNA PROP> 21.13081 -399.85326 242.38352 2.66724 103.34557 DYNA INTERN> 91.74619 107.69264 0.00000 31.34678 42.39238 DYNA EXTERN> -172.78838 -474.85575 0.00000 -263.77808 0.00000 DYNA PRESS> 0.00000 -68.89705 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 -401.81053 243.16800 -644.97853 294.50711 DYNA PROP> 21.15837 -399.55119 250.21248 2.25934 -15.76197 DYNA INTERN> 77.91023 118.60880 0.00000 30.57255 37.72191 DYNA EXTERN> -172.35399 -471.96126 0.00000 -265.47679 0.00000 DYNA PRESS> 0.00000 10.50798 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 -401.67826 233.35156 -635.02982 282.61816 DYNA PROP> 22.21105 -399.60094 240.80493 2.07733 348.92628 DYNA INTERN> 90.17821 114.90515 0.00000 41.06080 36.95152 DYNA EXTERN> -167.22118 -486.48978 0.00000 -264.41455 0.00000 DYNA PRESS> 0.00000 -232.61752 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> 1240400 2480.80000 -401.67826 233.35156 -635.02982 282.61816 DYNA PROP> 22.21105 -396.26234 240.80493 5.41593 348.92628 DYNA INTERN> 90.17821 114.90515 0.00000 41.06080 36.95152 DYNA EXTERN> -167.22118 -486.48978 0.00000 -264.41455 0.00000 DYNA PRESS> 0.00000 -232.61752 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 -402.50054 263.38626 -665.88680 318.99397 DYNA PROP> 20.71265 -399.62953 270.23001 2.87101 583.19940 DYNA INTERN> 77.27559 105.15160 0.00000 26.72469 42.91156 DYNA EXTERN> -170.49022 -481.32980 0.00000 -266.13021 0.00000 DYNA PRESS> 0.00000 -388.79960 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 -401.89873 241.18340 -643.08213 292.10351 DYNA PROP> 21.59414 -399.57291 248.41535 2.32581 164.05967 DYNA INTERN> 83.50449 118.41031 0.00000 28.58755 34.95847 DYNA EXTERN> -165.43843 -477.99818 0.00000 -265.10635 0.00000 DYNA PRESS> 0.00000 -109.37312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.89873 241.18340 -643.08213 292.10351 DYNA PROP> 21.59414 -399.51255 248.41535 2.38618 164.05967 DYNA INTERN> 83.50449 118.41031 0.00000 28.58755 34.95847 DYNA EXTERN> -165.43843 -477.99818 0.00000 -265.10635 0.00000 DYNA PRESS> 0.00000 -109.37312 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 -401.99594 254.21516 -656.21109 307.88661 DYNA PROP> 21.20945 -399.29006 261.15775 2.70587 65.66568 DYNA INTERN> 80.86834 106.92416 0.00000 34.02869 41.75721 DYNA EXTERN> -175.48408 -479.61845 0.00000 -264.68698 0.00000 DYNA PRESS> 0.00000 -43.77712 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 -401.31079 249.81964 -651.13044 302.56309 DYNA PROP> 22.09739 -399.28167 257.21290 2.02912 235.66120 DYNA INTERN> 92.41850 90.78850 0.00000 28.68809 42.69763 DYNA EXTERN> -165.96586 -482.96335 0.00000 -256.79395 0.00000 DYNA PRESS> 0.00000 -157.10747 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.31079 249.81964 -651.13044 302.56309 DYNA PROP> 22.09739 -401.50527 257.21290 -0.19448 235.66120 DYNA INTERN> 92.41850 90.78850 0.00000 28.68809 42.69763 DYNA EXTERN> -165.96586 -482.96335 0.00000 -256.79395 0.00000 DYNA PRESS> 0.00000 -157.10747 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 -400.83909 232.96520 -633.80429 282.15023 DYNA PROP> 22.92829 -399.27085 241.10974 1.56824 488.66181 DYNA INTERN> 94.97330 107.37357 0.00000 36.80699 34.73775 DYNA EXTERN> -160.55566 -488.38229 0.00000 -258.75796 0.00000 DYNA PRESS> 0.00000 -325.77454 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 -401.11858 236.25142 -637.37001 286.13026 DYNA PROP> 22.83971 -399.39413 244.02190 1.72446 -3.34227 DYNA INTERN> 88.29646 115.24081 0.00000 33.29333 38.80076 DYNA EXTERN> -173.38740 -480.29377 0.00000 -259.32019 0.00000 DYNA PRESS> 0.00000 2.22818 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 2482.00000 -401.83323 245.97657 -647.80980 297.90865 AVER PROP> 21.50068 -399.43421 253.17510 2.39902 235.93798 AVER INTERN> 83.83832 110.94482 0.00000 32.47685 38.14366 AVER EXTERN> -169.55896 -480.53562 0.00000 -263.11887 0.00000 AVER PRESS> 0.00000 -157.29199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2482.00000 0.41048 8.47176 8.72072 10.26038 FLUC PROP> 0.65168 0.16777 8.22592 0.41314 299.10326 FLUC INTERN> 6.62933 7.02963 0.00000 3.42294 4.14794 FLUC EXTERN> 6.34629 5.84742 0.00000 2.76545 0.00000 FLUC PRESS> 0.00000 199.40217 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.03464990E-04 2.03464990E-04 E AT STEP 0 : -399.53604 -399.53604 CORR. COEFFICIENT : 0.35008567 0.35008567 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.11858 236.25142 -637.37001 286.13026 DYNA PROP> 22.83971 -399.63649 244.02190 1.48209 -3.34227 DYNA INTERN> 88.29646 115.24081 0.00000 33.29333 38.80076 DYNA EXTERN> -173.38740 -480.29377 0.00000 -259.32019 0.00000 DYNA PRESS> 0.00000 2.22818 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 -401.85863 238.01098 -639.86962 288.26131 DYNA PROP> 21.76186 -399.43957 245.28504 2.41907 524.73017 DYNA INTERN> 80.02909 109.09657 0.00000 39.54618 45.24230 DYNA EXTERN> -175.85719 -477.01440 0.00000 -260.91217 0.00000 DYNA PRESS> 0.00000 -349.82011 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 -401.91213 248.74814 -650.66027 301.26536 DYNA PROP> 21.30094 -399.50754 256.00319 2.40459 479.70009 DYNA INTERN> 81.99099 108.37375 0.00000 32.21462 32.43096 DYNA EXTERN> -154.82664 -488.55287 0.00000 -262.29108 0.00000 DYNA PRESS> 0.00000 -319.80006 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> 1241200 2482.40000 -401.91213 248.74814 -650.66027 301.26536 DYNA PROP> 21.30094 -399.79830 256.00319 2.11383 479.70009 DYNA INTERN> 81.99099 108.37375 0.00000 32.21462 32.43096 DYNA EXTERN> -154.82664 -488.55287 0.00000 -262.29108 0.00000 DYNA PRESS> 0.00000 -319.80006 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 -400.95915 224.13966 -625.09881 271.46139 DYNA PROP> 23.06086 -399.41679 232.15118 1.54236 -126.69653 DYNA INTERN> 102.17758 102.55574 0.00000 37.54253 38.49258 DYNA EXTERN> -170.35455 -475.85286 0.00000 -259.65983 0.00000 DYNA PRESS> 0.00000 84.46435 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 -402.44824 246.13385 -648.58209 298.09913 DYNA PROP> 20.17100 -399.37271 252.63474 3.07553 86.88977 DYNA INTERN> 71.91380 116.23477 0.00000 30.12023 41.95816 DYNA EXTERN> -167.86289 -478.24847 0.00000 -262.69769 0.00000 DYNA PRESS> 0.00000 -57.92651 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.44824 246.13385 -648.58209 298.09913 DYNA PROP> 20.17100 -401.80686 252.63474 0.64138 86.88977 DYNA INTERN> 71.91380 116.23477 0.00000 30.12023 41.95816 DYNA EXTERN> -167.86289 -478.24847 0.00000 -262.69769 0.00000 DYNA PRESS> 0.00000 -57.92651 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 -401.51246 236.85429 -638.36675 286.86041 DYNA PROP> 21.57540 -399.49597 244.11976 2.01649 -257.93483 DYNA INTERN> 77.59687 122.03400 0.00000 34.47355 34.74567 DYNA EXTERN> -170.90186 -475.30798 0.00000 -261.00701 0.00000 DYNA PRESS> 0.00000 171.95656 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 -401.92627 242.63145 -644.55772 293.85729 DYNA PROP> 21.01417 -399.35141 249.61929 2.57486 -203.35982 DYNA INTERN> 72.42551 110.04983 0.00000 30.20403 39.03010 DYNA EXTERN> -171.95871 -462.36924 0.00000 -261.93925 0.00000 DYNA PRESS> 0.00000 135.57321 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.92627 242.63145 -644.55772 293.85729 DYNA PROP> 21.01417 -399.23725 249.61929 2.68901 -203.35982 DYNA INTERN> 72.42551 110.04983 0.00000 30.20403 39.03010 DYNA EXTERN> -171.95871 -462.36924 0.00000 -261.93925 0.00000 DYNA PRESS> 0.00000 135.57321 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 -401.62018 240.50845 -642.12863 291.28606 DYNA PROP> 22.40896 -399.45122 248.04388 2.16896 81.26587 DYNA INTERN> 83.90870 104.46096 0.00000 31.46045 38.31902 DYNA EXTERN> -162.15529 -473.99634 0.00000 -264.12612 0.00000 DYNA PRESS> 0.00000 -54.17725 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 -401.97620 250.62596 -652.60215 303.53964 DYNA PROP> 21.51209 -399.37812 257.69750 2.59808 552.70734 DYNA INTERN> 86.74069 107.16106 0.00000 25.49531 32.04198 DYNA EXTERN> -174.78682 -463.51650 0.00000 -265.73788 0.00000 DYNA PRESS> 0.00000 -368.47156 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.97620 250.62596 -652.60215 303.53964 DYNA PROP> 21.51209 -400.16594 257.69750 1.81026 552.70734 DYNA INTERN> 86.74069 107.16106 0.00000 25.49531 32.04198 DYNA EXTERN> -174.78682 -463.51650 0.00000 -265.73788 0.00000 DYNA PRESS> 0.00000 -368.47156 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 -401.27968 232.02686 -633.30654 281.01379 DYNA PROP> 22.41156 -399.38388 239.81215 1.89580 262.11914 DYNA INTERN> 94.23947 107.22225 0.00000 31.80887 37.54666 DYNA EXTERN> -162.78953 -481.16651 0.00000 -260.16775 0.00000 DYNA PRESS> 0.00000 -174.74609 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 -401.08244 233.77977 -634.86221 283.13677 DYNA PROP> 22.52636 -399.56483 241.72642 1.51761 317.60818 DYNA INTERN> 87.83218 111.68956 0.00000 30.76898 41.61371 DYNA EXTERN> -174.77653 -466.09474 0.00000 -265.89537 0.00000 DYNA PRESS> 0.00000 -211.73879 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.81877 244.64704 -646.46582 296.29842 AVER PROP> 21.50339 -399.42187 251.83992 2.39691 265.42842 AVER INTERN> 82.68098 109.95841 0.00000 33.31167 37.19179 AVER EXTERN> -172.06452 -475.27399 0.00000 -262.27017 0.00000 AVER PRESS> 0.00000 -176.95228 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2484.00000 0.37208 8.20129 8.44941 9.93279 FLUC PROP> 0.63467 0.07175 7.98251 0.40006 228.50346 FLUC INTERN> 6.02012 6.49552 0.00000 4.50519 4.32735 FLUC EXTERN> 5.73575 7.21996 0.00000 2.09580 0.00000 FLUC PRESS> 0.00000 152.33564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.74818818E-05 3.74818818E-05 E AT STEP 0 : -399.44063 -399.44063 CORR. COEFFICIENT : 0.15079283 0.15079283 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.08244 233.77977 -634.86221 283.13677 DYNA PROP> 22.52636 -401.48482 241.72642 -0.40238 317.60818 DYNA INTERN> 87.83218 111.68956 0.00000 30.76898 41.61371 DYNA EXTERN> -174.77653 -466.09474 0.00000 -265.89537 0.00000 DYNA PRESS> 0.00000 -211.73879 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 -401.87950 258.58443 -660.46394 313.17835 DYNA PROP> 21.29094 -399.35008 265.79550 2.52942 409.74778 DYNA INTERN> 86.57421 100.93374 0.00000 22.93459 33.74224 DYNA EXTERN> -168.21570 -474.59632 0.00000 -261.83671 0.00000 DYNA PRESS> 0.00000 -273.16519 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 -401.78863 237.93804 -639.72667 288.17297 DYNA PROP> 21.21700 -399.54643 245.28373 2.24220 363.83226 DYNA INTERN> 73.83086 117.98749 0.00000 42.21812 36.39048 DYNA EXTERN> -175.34156 -469.00215 0.00000 -265.80992 0.00000 DYNA PRESS> 0.00000 -242.55484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.78863 237.93804 -639.72667 288.17297 DYNA PROP> 21.21700 -398.84242 245.28373 2.94621 363.83226 DYNA INTERN> 73.83086 117.98749 0.00000 42.21812 36.39048 DYNA EXTERN> -175.34156 -469.00215 0.00000 -265.80992 0.00000 DYNA PRESS> 0.00000 -242.55484 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 -401.99162 240.73588 -642.72751 291.56151 DYNA PROP> 21.23714 -399.55350 247.99296 2.43813 63.94903 DYNA INTERN> 77.42341 116.22252 0.00000 29.33115 37.29937 DYNA EXTERN> -145.10995 -494.89886 0.00000 -262.99515 0.00000 DYNA PRESS> 0.00000 -42.63269 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 -401.99300 252.90278 -654.89577 306.29715 DYNA PROP> 21.27327 -399.46180 260.00993 2.53119 448.24405 DYNA INTERN> 77.97806 103.14803 0.00000 32.68332 39.74447 DYNA EXTERN> -171.65284 -468.99340 0.00000 -267.80342 0.00000 DYNA PRESS> 0.00000 -298.82937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.99300 252.90278 -654.89577 306.29715 DYNA PROP> 21.27327 -400.79355 260.00993 1.19945 448.24405 DYNA INTERN> 77.97806 103.14803 0.00000 32.68332 39.74447 DYNA EXTERN> -171.65284 -468.99340 0.00000 -267.80342 0.00000 DYNA PRESS> 0.00000 -298.82937 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 -402.19705 248.09149 -650.28853 300.47007 DYNA PROP> 21.06120 -399.32299 254.86680 2.87406 314.70267 DYNA INTERN> 80.60365 92.59146 0.00000 38.98143 44.23510 DYNA EXTERN> -161.82021 -476.68523 0.00000 -268.19474 0.00000 DYNA PRESS> 0.00000 -209.80178 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 -401.92720 251.59078 -653.51797 304.70815 DYNA PROP> 21.11706 -399.30127 258.48775 2.62592 -113.10416 DYNA INTERN> 76.83547 103.57401 0.00000 25.95162 33.89484 DYNA EXTERN> -157.86353 -466.49654 0.00000 -269.41383 0.00000 DYNA PRESS> 0.00000 75.40278 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.92720 251.59078 -653.51797 304.70815 DYNA PROP> 21.11706 -399.84988 258.48775 2.07731 -113.10416 DYNA INTERN> 76.83547 103.57401 0.00000 25.95162 33.89484 DYNA EXTERN> -157.86353 -466.49654 0.00000 -269.41383 0.00000 DYNA PRESS> 0.00000 75.40278 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 -401.36294 242.48721 -643.85015 293.68258 DYNA PROP> 21.98659 -399.48319 250.11731 1.87975 378.03522 DYNA INTERN> 83.24696 106.17550 0.00000 30.68907 43.66387 DYNA EXTERN> -159.54558 -478.22351 0.00000 -269.85645 0.00000 DYNA PRESS> 0.00000 -252.02348 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 -401.53446 241.70344 -643.23790 292.73334 DYNA PROP> 21.27256 -399.09905 248.86947 2.43541 220.64456 DYNA INTERN> 85.25298 109.29825 0.00000 30.94850 30.00809 DYNA EXTERN> -171.01040 -460.29002 0.00000 -267.44529 0.00000 DYNA PRESS> 0.00000 -147.09638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.53446 241.70344 -643.23790 292.73334 DYNA PROP> 21.27256 -395.58844 248.86947 5.94601 220.64456 DYNA INTERN> 85.25298 109.29825 0.00000 30.94850 30.00809 DYNA EXTERN> -171.01040 -460.29002 0.00000 -267.44529 0.00000 DYNA PRESS> 0.00000 -147.09638 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 -401.91851 248.33474 -650.25324 300.76468 DYNA PROP> 21.02657 -399.18559 255.18004 2.73291 558.82561 DYNA INTERN> 78.96428 101.13076 0.00000 29.24395 39.10453 DYNA EXTERN> -170.83435 -458.41607 0.00000 -269.44635 0.00000 DYNA PRESS> 0.00000 -372.55041 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 -402.03563 245.57309 -647.60873 297.41998 DYNA PROP> 20.58790 -399.18344 252.19354 2.85219 -86.98467 DYNA INTERN> 70.74483 111.36272 0.00000 28.41343 37.76856 DYNA EXTERN> -154.54390 -472.13199 0.00000 -269.22238 0.00000 DYNA PRESS> 0.00000 57.98978 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.76459 243.04314 -644.80774 294.35589 AVER PROP> 21.50627 -399.36555 250.23416 2.39905 238.18892 AVER INTERN> 82.03239 106.62551 0.00000 30.88019 38.24180 AVER EXTERN> -164.38002 -471.44843 0.00000 -266.75917 0.00000 AVER PRESS> 0.00000 -158.79262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2486.00000 0.42068 9.08329 9.36601 11.00102 FLUC PROP> 0.65389 0.13890 8.86299 0.43134 263.22349 FLUC INTERN> 6.37644 7.01951 0.00000 4.22893 4.27724 FLUC EXTERN> 7.98750 9.37724 0.00000 2.92534 0.00000 FLUC PRESS> 0.00000 175.48233 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 3.22442131E-04 3.22442131E-04 E AT STEP 0 : -399.52693 -399.52693 CORR. COEFFICIENT : 0.67012035 0.67012035 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -402.03563 245.57309 -647.60873 297.41998 DYNA PROP> 20.58790 -399.02835 252.19354 3.00728 -86.98467 DYNA INTERN> 70.74483 111.36272 0.00000 28.41343 37.76856 DYNA EXTERN> -154.54390 -472.13199 0.00000 -269.22238 0.00000 DYNA PRESS> 0.00000 57.98978 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 -402.45177 247.42600 -649.87777 299.66409 DYNA PROP> 20.38339 -399.44291 253.73312 3.00886 296.39329 DYNA INTERN> 79.00606 103.23369 0.00000 36.23256 34.93805 DYNA EXTERN> -172.77140 -458.22377 0.00000 -272.29297 0.00000 DYNA PRESS> 0.00000 -197.59553 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 -401.45727 233.24625 -634.70353 282.49062 DYNA PROP> 21.54220 -399.38595 240.44345 2.07133 19.88493 DYNA INTERN> 80.22245 97.13842 0.00000 42.99419 46.34180 DYNA EXTERN> -160.13399 -472.38378 0.00000 -268.88261 0.00000 DYNA PRESS> 0.00000 -13.25662 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.45727 233.24625 -634.70353 282.49062 DYNA PROP> 21.54220 -399.26223 240.44345 2.19505 19.88493 DYNA INTERN> 80.22245 97.13842 0.00000 42.99419 46.34180 DYNA EXTERN> -160.13399 -472.38378 0.00000 -268.88261 0.00000 DYNA PRESS> 0.00000 -13.25662 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 -401.88796 244.56170 -646.44966 296.19506 DYNA PROP> 21.29760 -399.32818 251.63400 2.55979 707.79658 DYNA INTERN> 85.92075 110.59291 0.00000 38.49949 32.75938 DYNA EXTERN> -176.88290 -467.71529 0.00000 -269.62402 0.00000 DYNA PRESS> 0.00000 -471.86439 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 -401.69588 236.15534 -637.85122 286.01389 DYNA PROP> 21.71097 -399.15994 243.23875 2.53594 -265.00362 DYNA INTERN> 79.73621 111.56481 0.00000 36.94834 37.56350 DYNA EXTERN> -167.36193 -468.97258 0.00000 -267.32956 0.00000 DYNA PRESS> 0.00000 176.66908 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> 1243400 2486.80000 -401.69588 236.15534 -637.85122 286.01389 DYNA PROP> 21.71097 -398.63882 243.23875 3.05706 -265.00362 DYNA INTERN> 79.73621 111.56481 0.00000 36.94834 37.56350 DYNA EXTERN> -167.36193 -468.97258 0.00000 -267.32956 0.00000 DYNA PRESS> 0.00000 176.66908 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 -401.31432 244.70652 -646.02084 296.37045 DYNA PROP> 21.83396 -399.16778 252.11300 2.14654 21.01580 DYNA INTERN> 78.50264 103.43628 0.00000 34.52886 41.87928 DYNA EXTERN> -160.70706 -481.64690 0.00000 -262.01394 0.00000 DYNA PRESS> 0.00000 -14.01053 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 -401.76145 265.02945 -666.79090 320.98409 DYNA PROP> 21.12484 -399.19937 272.02376 2.56208 451.68201 DYNA INTERN> 84.14315 112.09818 0.00000 29.10371 32.49323 DYNA EXTERN> -175.72446 -484.67863 0.00000 -264.22609 0.00000 DYNA PRESS> 0.00000 -301.12134 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.76145 265.02945 -666.79090 320.98409 DYNA PROP> 21.12484 -396.76782 272.02376 4.99363 451.68201 DYNA INTERN> 84.14315 112.09818 0.00000 29.10371 32.49323 DYNA EXTERN> -175.72446 -484.67863 0.00000 -264.22609 0.00000 DYNA PRESS> 0.00000 -301.12134 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 -401.14156 230.94122 -632.08278 279.69894 DYNA PROP> 21.68420 -399.28167 238.49381 1.85989 -161.43066 DYNA INTERN> 81.51368 121.58114 0.00000 38.77322 34.09955 DYNA EXTERN> -168.22638 -476.73036 0.00000 -263.09363 0.00000 DYNA PRESS> 0.00000 107.62044 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 -401.82807 242.50528 -644.33335 293.70447 DYNA PROP> 20.96975 -399.31305 249.56406 2.51502 454.30712 DYNA INTERN> 86.90133 115.07780 0.00000 26.85600 44.26530 DYNA EXTERN> -177.80465 -475.25847 0.00000 -264.37066 0.00000 DYNA PRESS> 0.00000 -302.87141 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> 1243800 2487.60000 -401.82807 242.50528 -644.33335 293.70447 DYNA PROP> 20.96975 -398.46833 249.56406 3.35974 454.30712 DYNA INTERN> 86.90133 115.07780 0.00000 26.85600 44.26530 DYNA EXTERN> -177.80465 -475.25847 0.00000 -264.37066 0.00000 DYNA PRESS> 0.00000 -302.87141 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 -402.11315 275.83054 -677.94368 334.06556 DYNA PROP> 19.81432 -399.23432 282.28982 2.87883 105.55038 DYNA INTERN> 75.78686 105.54572 0.00000 22.04623 35.14967 DYNA EXTERN> -168.35473 -489.64278 0.00000 -258.47467 0.00000 DYNA PRESS> 0.00000 -70.36692 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 -402.22953 261.56824 -663.79777 316.79212 DYNA PROP> 20.63305 -399.31541 268.34190 2.91412 -80.58839 DYNA INTERN> 69.44516 101.79769 0.00000 33.16499 41.66776 DYNA EXTERN> -172.17031 -473.41037 0.00000 -264.29269 0.00000 DYNA PRESS> 0.00000 53.72560 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -401.65019 245.82552 -647.47571 297.72571 AVER PROP> 21.40482 -399.27894 252.94162 2.37125 246.51130 AVER INTERN> 82.16826 107.54922 0.00000 34.15608 37.51387 AVER EXTERN> -168.19993 -474.66716 0.00000 -265.99606 0.00000 AVER PRESS> 0.00000 -164.34087 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2488.00000 0.40945 9.26436 9.51352 11.22031 FLUC PROP> 0.67183 0.11572 9.01947 0.43286 247.74220 FLUC INTERN> 6.41688 6.96256 0.00000 4.82502 4.58524 FLUC EXTERN> 6.45704 6.82794 0.00000 3.97085 0.00000 FLUC PRESS> 0.00000 165.16146 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.42674366E-04 1.42674366E-04 E AT STEP 0 : -399.35035 -399.35035 CORR. COEFFICIENT : 0.35592112 0.35592112 VELOCITIES HAVE BEEN SCALED - 0.99179 OLD TEMPERATURE - 316.7921 NEW TEMPERATURE - 311.6108 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -8.8974535 VELOCITY : 1.10047376E-14 1.56548285E-14 -7.01185691E-03 ANGULAR MOMENTUM : 423.10263 291.15977 8.29112714E-10 KINETIC ENERGY : 8.64627209E-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> 1244000 2488.00000 -406.87708 256.92069 -663.79777 311.16335 DYNA PROP> 20.63305 -404.61919 263.69286 2.25788 -81.20229 DYNA INTERN> 69.44516 101.79769 0.00000 33.16499 41.66776 DYNA EXTERN> -172.17031 -473.41037 0.00000 -264.29269 0.00000 DYNA PRESS> 0.00000 54.13486 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 -407.10058 239.27120 -646.37178 289.78760 DYNA PROP> 20.23212 -404.18141 245.75013 2.91917 110.36796 DYNA INTERN> 83.82060 106.24357 0.00000 26.05569 36.68306 DYNA EXTERN> -155.52747 -477.14513 0.00000 -266.50209 0.00000 DYNA PRESS> 0.00000 -73.57864 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 -407.08868 252.28575 -659.37443 305.54986 DYNA PROP> 20.99687 -404.34647 258.97446 2.74221 72.98519 DYNA INTERN> 74.40718 100.37219 0.00000 37.18771 39.51956 DYNA EXTERN> -166.28222 -473.07244 0.00000 -271.50640 0.00000 DYNA PRESS> 0.00000 -48.65679 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.08868 252.28575 -659.37443 305.54986 DYNA PROP> 20.99687 -404.91759 258.97446 2.17109 72.98519 DYNA INTERN> 74.40718 100.37219 0.00000 37.18771 39.51956 DYNA EXTERN> -166.28222 -473.07244 0.00000 -271.50640 0.00000 DYNA PRESS> 0.00000 -48.65679 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 -406.11600 230.55368 -636.66968 279.22957 DYNA PROP> 22.28320 -404.37803 238.17100 1.73797 -60.53563 DYNA INTERN> 78.25702 116.28994 0.00000 39.36446 37.46389 DYNA EXTERN> -161.64464 -473.96375 0.00000 -272.43660 0.00000 DYNA PRESS> 0.00000 40.35709 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 -407.31534 255.43649 -662.75183 309.36580 DYNA PROP> 19.97544 -404.28053 261.81008 3.03481 411.08424 DYNA INTERN> 76.97417 106.67765 0.00000 32.59738 29.21178 DYNA EXTERN> -168.53345 -470.07746 0.00000 -269.60190 0.00000 DYNA PRESS> 0.00000 -274.05616 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -407.31534 255.43649 -662.75183 309.36580 DYNA PROP> 19.97544 -404.44118 261.81008 2.87417 411.08424 DYNA INTERN> 76.97417 106.67765 0.00000 32.59738 29.21178 DYNA EXTERN> -168.53345 -470.07746 0.00000 -269.60190 0.00000 DYNA PRESS> 0.00000 -274.05616 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 -406.38347 239.18418 -645.56765 289.68220 DYNA PROP> 22.14923 -404.33503 246.59413 2.04844 251.50982 DYNA INTERN> 87.45140 97.93492 0.00000 31.68780 45.75386 DYNA EXTERN> -166.54388 -469.63879 0.00000 -272.21297 0.00000 DYNA PRESS> 0.00000 -167.67321 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 -406.77235 247.81314 -654.58549 300.13296 DYNA PROP> 21.14498 -404.12122 254.55698 2.65113 -68.53893 DYNA INTERN> 72.61493 107.81078 0.00000 30.63520 47.85193 DYNA EXTERN> -162.04545 -485.12015 0.00000 -266.33273 0.00000 DYNA PRESS> 0.00000 45.69262 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.77235 247.81314 -654.58549 300.13296 DYNA PROP> 21.14498 -404.56775 254.55698 2.20461 -68.53893 DYNA INTERN> 72.61493 107.81078 0.00000 30.63520 47.85193 DYNA EXTERN> -162.04545 -485.12015 0.00000 -266.33273 0.00000 DYNA PRESS> 0.00000 45.69262 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 -406.69648 248.96184 -655.65832 301.52417 DYNA PROP> 21.18582 -404.14954 255.75633 2.54694 -48.98545 DYNA INTERN> 73.09824 115.28428 0.00000 32.91714 36.32863 DYNA EXTERN> -161.44369 -485.02064 0.00000 -266.82227 0.00000 DYNA PRESS> 0.00000 32.65697 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 -406.33136 239.52561 -645.85696 290.09571 DYNA PROP> 21.69202 -404.04462 246.58252 2.28674 84.84682 DYNA INTERN> 88.38720 111.15301 0.00000 27.45796 37.38001 DYNA EXTERN> -172.12064 -472.65924 0.00000 -265.45525 0.00000 DYNA PRESS> 0.00000 -56.56455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.33136 239.52561 -645.85696 290.09571 DYNA PROP> 21.69202 -403.62983 246.58252 2.70152 84.84682 DYNA INTERN> 88.38720 111.15301 0.00000 27.45796 37.38001 DYNA EXTERN> -172.12064 -472.65924 0.00000 -265.45525 0.00000 DYNA PRESS> 0.00000 -56.56455 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 -406.52755 241.85012 -648.37766 292.91098 DYNA PROP> 21.90961 -404.17609 248.82887 2.35146 374.43707 DYNA INTERN> 87.15550 109.10876 0.00000 34.24620 29.91358 DYNA EXTERN> -168.58706 -473.30827 0.00000 -266.90637 0.00000 DYNA PRESS> 0.00000 -249.62471 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 -405.87900 240.88930 -646.76830 291.74732 DYNA PROP> 21.82863 -404.20506 248.47709 1.67394 1167.81305 DYNA INTERN> 85.09989 114.80549 0.00000 33.02315 38.72020 DYNA EXTERN> -172.11633 -478.88290 0.00000 -267.41779 0.00000 DYNA PRESS> 0.00000 -778.54204 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.58540 242.02708 -648.61249 293.12531 AVER PROP> 21.31305 -404.23529 249.07860 2.35012 243.05497 AVER INTERN> 81.53661 108.36048 0.00000 32.73395 37.22145 AVER EXTERN> -165.09527 -475.22519 0.00000 -268.14452 0.00000 AVER PRESS> 0.00000 -162.03665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2490.00000 0.40868 8.63428 8.88171 10.45720 FLUC PROP> 0.66982 0.11656 8.38844 0.42736 253.55117 FLUC INTERN> 6.41902 6.69035 0.00000 4.19237 4.65662 FLUC EXTERN> 6.53581 7.14099 0.00000 3.04319 0.00000 FLUC PRESS> 0.00000 169.03411 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.62324168E-04 1.62324168E-04 E AT STEP 0 : -404.31653 -404.31653 CORR. COEFFICIENT : 0.40202906 0.40202906 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.87900 240.88930 -646.76830 291.74732 DYNA PROP> 21.82863 -404.29677 248.47709 1.58222 1167.81305 DYNA INTERN> 85.09989 114.80549 0.00000 33.02315 38.72020 DYNA EXTERN> -172.11633 -478.88290 0.00000 -267.41779 0.00000 DYNA PRESS> 0.00000 -778.54204 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 -406.70579 244.26624 -650.97202 295.83721 DYNA PROP> 20.88242 -404.07509 251.09432 2.63070 13.34140 DYNA INTERN> 79.69279 93.09735 0.00000 38.85408 37.87517 DYNA EXTERN> -159.35170 -476.84468 0.00000 -264.29502 0.00000 DYNA PRESS> 0.00000 -8.89427 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 -406.40014 238.10642 -644.50656 288.37690 DYNA PROP> 20.53007 -404.24395 245.22248 2.15619 601.49675 DYNA INTERN> 72.76506 122.22472 0.00000 36.42709 37.77126 DYNA EXTERN> -169.96068 -473.06958 0.00000 -270.66443 0.00000 DYNA PRESS> 0.00000 -400.99783 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.40014 238.10642 -644.50656 288.37690 DYNA PROP> 20.53007 -404.03748 245.22248 2.36266 601.49675 DYNA INTERN> 72.76506 122.22472 0.00000 36.42709 37.77126 DYNA EXTERN> -169.96068 -473.06958 0.00000 -270.66443 0.00000 DYNA PRESS> 0.00000 -400.99783 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 -406.04683 234.02052 -640.06735 283.42836 DYNA PROP> 20.92537 -404.11173 241.25740 1.93511 528.47774 DYNA INTERN> 78.66281 109.84571 0.00000 39.49189 40.39976 DYNA EXTERN> -155.41092 -483.01085 0.00000 -270.04576 0.00000 DYNA PRESS> 0.00000 -352.31849 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 -406.79252 259.72572 -666.51824 314.56059 DYNA PROP> 20.23211 -403.78175 265.92710 3.01077 -37.12975 DYNA INTERN> 68.58967 105.43417 0.00000 29.40200 36.44092 DYNA EXTERN> -169.98141 -466.25715 0.00000 -270.14644 0.00000 DYNA PRESS> 0.00000 24.75317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.79252 259.72572 -666.51824 314.56059 DYNA PROP> 20.23211 -406.31870 265.92710 0.47383 -37.12975 DYNA INTERN> 68.58967 105.43417 0.00000 29.40200 36.44092 DYNA EXTERN> -169.98141 -466.25715 0.00000 -270.14644 0.00000 DYNA PRESS> 0.00000 24.75317 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 -405.97701 239.42947 -645.40649 289.97928 DYNA PROP> 21.77464 -403.83242 246.65453 2.14459 -95.13054 DYNA INTERN> 78.80763 110.14123 0.00000 32.04297 42.96411 DYNA EXTERN> -172.74026 -469.28785 0.00000 -267.33432 0.00000 DYNA PRESS> 0.00000 63.42036 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 -406.20537 240.98356 -647.18893 291.86148 DYNA PROP> 21.53209 -404.09517 248.31667 2.11020 596.61348 DYNA INTERN> 81.46907 107.01089 0.00000 34.35733 35.80636 DYNA EXTERN> -176.41339 -459.96810 0.00000 -269.45110 0.00000 DYNA PRESS> 0.00000 -397.74232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.20537 240.98356 -647.18893 291.86148 DYNA PROP> 21.53209 -405.50921 248.31667 0.69616 596.61348 DYNA INTERN> 81.46907 107.01089 0.00000 34.35733 35.80636 DYNA EXTERN> -176.41339 -459.96810 0.00000 -269.45110 0.00000 DYNA PRESS> 0.00000 -397.74232 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 -406.95233 257.36533 -664.31766 311.70187 DYNA PROP> 20.74849 -404.00109 264.09906 2.95124 803.19913 DYNA INTERN> 83.41351 107.84343 0.00000 30.17009 29.81026 DYNA EXTERN> -169.56569 -478.44799 0.00000 -267.54128 0.00000 DYNA PRESS> 0.00000 -535.46609 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 -405.93908 239.58836 -645.52745 290.17172 DYNA PROP> 22.42798 -404.21016 247.23017 1.72892 302.49224 DYNA INTERN> 86.51013 107.97578 0.00000 35.43899 39.96675 DYNA EXTERN> -168.18292 -478.65722 0.00000 -268.57896 0.00000 DYNA PRESS> 0.00000 -201.66149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -405.93908 239.58836 -645.52745 290.17172 DYNA PROP> 22.42798 -403.28581 247.23017 2.65327 302.49224 DYNA INTERN> 86.51013 107.97578 0.00000 35.43899 39.96675 DYNA EXTERN> -168.18292 -478.65722 0.00000 -268.57896 0.00000 DYNA PRESS> 0.00000 -201.66149 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 -407.07760 240.84486 -647.92246 291.69350 DYNA PROP> 20.25160 -404.01527 247.26629 3.06233 -16.15095 DYNA INTERN> 74.14242 120.35983 0.00000 29.67512 40.35238 DYNA EXTERN> -162.06261 -483.00232 0.00000 -267.38729 0.00000 DYNA PRESS> 0.00000 10.76730 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 -406.78433 255.27523 -662.05957 309.17049 DYNA PROP> 20.21174 -404.08187 261.99991 2.70247 310.21848 DYNA INTERN> 77.01109 110.38120 0.00000 32.09667 33.19322 DYNA EXTERN> -171.49167 -473.64504 0.00000 -269.60504 0.00000 DYNA PRESS> 0.00000 -206.81232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -406.40689 243.24441 -649.65130 294.59965 AVER PROP> 21.22918 -404.06081 250.27965 2.34608 259.39217 AVER INTERN> 80.63346 107.73576 0.00000 33.29403 36.77865 AVER EXTERN> -165.94197 -473.84974 0.00000 -268.30150 0.00000 AVER PRESS> 0.00000 -172.92811 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2492.00000 0.40580 8.09870 8.36827 9.80854 FLUC PROP> 0.64360 0.15797 7.87980 0.40794 285.13995 FLUC INTERN> 6.35565 7.37392 0.00000 3.68767 4.11527 FLUC EXTERN> 6.88878 7.13745 0.00000 1.89880 0.00000 FLUC PRESS> 0.00000 190.09330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 7.44707590E-05 7.44707590E-05 E AT STEP 0 : -404.09808 -404.09808 CORR. COEFFICIENT : 0.13609177 0.13609177 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.78433 255.27523 -662.05957 309.17049 DYNA PROP> 20.21174 -404.25480 261.99991 2.52953 310.21848 DYNA INTERN> 77.01109 110.38120 0.00000 32.09667 33.19322 DYNA EXTERN> -171.49167 -473.64504 0.00000 -269.60504 0.00000 DYNA PRESS> 0.00000 -206.81232 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 -406.61551 244.06216 -650.67767 295.59005 DYNA PROP> 20.75886 -404.01425 251.08787 2.60126 292.62480 DYNA INTERN> 83.94308 108.54858 0.00000 25.18259 40.02807 DYNA EXTERN> -164.39066 -477.98677 0.00000 -266.00256 0.00000 DYNA PRESS> 0.00000 -195.08320 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 -406.41184 233.28934 -639.70118 282.54281 DYNA PROP> 21.42052 -404.20612 240.85326 2.20571 589.73246 DYNA INTERN> 80.70327 113.11783 0.00000 36.05208 35.29516 DYNA EXTERN> -169.84226 -464.02872 0.00000 -270.99854 0.00000 DYNA PRESS> 0.00000 -393.15497 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -406.41184 233.28934 -639.70118 282.54281 DYNA PROP> 21.42052 -404.67088 240.85326 1.74095 589.73246 DYNA INTERN> 80.70327 113.11783 0.00000 36.05208 35.29516 DYNA EXTERN> -169.84226 -464.02872 0.00000 -270.99854 0.00000 DYNA PRESS> 0.00000 -393.15497 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 -406.58153 246.94917 -653.53069 299.08658 DYNA PROP> 21.34042 -404.26872 254.47426 2.31281 87.40482 DYNA INTERN> 73.96728 104.96624 0.00000 37.43675 35.38711 DYNA EXTERN> -161.69797 -472.23746 0.00000 -271.35265 0.00000 DYNA PRESS> 0.00000 -58.26988 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 -407.56931 248.92426 -656.49357 301.47867 DYNA PROP> 20.38041 -404.22023 255.39484 3.34908 63.25181 DYNA INTERN> 74.22009 110.89317 0.00000 28.82704 36.76312 DYNA EXTERN> -166.69240 -466.86243 0.00000 -273.64216 0.00000 DYNA PRESS> 0.00000 -42.16788 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 1.03823 OLD TEMPERATURE - 301.4787 NEW TEMPERATURE - 324.9701 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3248946 VELOCITY : 7.75687248E-15 -1.37988199E-14 -3.68572803E-03 ANGULAR MOMENTUM : -182.62472 536.92908 -2.98704029E-10 KINETIC ENERGY : 2.38896276E-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> 1246400 2492.80000 -388.49592 267.99765 -656.49357 324.57895 DYNA PROP> 20.38041 -386.33456 274.47553 2.16136 66.40575 DYNA INTERN> 74.22009 110.89317 0.00000 28.82704 36.76312 DYNA EXTERN> -166.69240 -466.86243 0.00000 -273.64216 0.00000 DYNA PRESS> 0.00000 -44.27050 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 -386.96011 243.62111 -630.58122 295.05588 DYNA PROP> 22.57808 -384.66307 251.30220 2.29704 231.01451 DYNA INTERN> 94.08453 105.63342 0.00000 33.70398 38.79773 DYNA EXTERN> -164.07627 -465.65082 0.00000 -273.07379 0.00000 DYNA PRESS> 0.00000 -154.00967 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 -387.32159 261.31188 -648.63348 316.48164 DYNA PROP> 22.05719 -384.71432 268.79912 2.60727 41.59136 DYNA INTERN> 77.86382 104.35319 0.00000 31.69887 37.54035 DYNA EXTERN> -166.52577 -463.75714 0.00000 -269.80680 0.00000 DYNA PRESS> 0.00000 -27.72758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.99123 OLD TEMPERATURE - 316.4816 NEW TEMPERATURE - 310.9541 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3288120 VELOCITY : -6.56822111E-15 5.06164644E-15 -4.71583871E-04 ANGULAR MOMENTUM : 4.7416422 15.502044 -2.85555322E-11 KINETIC ENERGY : 3.91093587E-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> 1246600 2493.20000 -391.88625 256.74723 -648.63348 310.95327 DYNA PROP> 22.05719 -389.38857 264.23349 2.49768 41.05420 DYNA INTERN> 77.86382 104.35319 0.00000 31.69887 37.54035 DYNA EXTERN> -166.52577 -463.75714 0.00000 -269.80680 0.00000 DYNA PRESS> 0.00000 -27.36947 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 -392.70869 269.34345 -662.05214 326.20888 DYNA PROP> 20.48159 -389.17450 275.91823 3.53419 -62.82903 DYNA INTERN> 70.36461 100.53314 0.00000 39.32687 38.87266 DYNA EXTERN> -170.44898 -471.81374 0.00000 -268.88670 0.00000 DYNA PRESS> 0.00000 41.88602 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 -391.71071 250.08399 -641.79470 302.88325 DYNA PROP> 21.78838 -389.22530 257.51164 2.48541 430.12696 DYNA INTERN> 86.85246 108.69493 0.00000 36.75336 35.87330 DYNA EXTERN> -173.42964 -469.79869 0.00000 -266.74041 0.00000 DYNA PRESS> 0.00000 -286.75131 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- VELOCITIES HAVE BEEN SCALED - 0.98969 OLD TEMPERATURE - 302.8832 NEW TEMPERATURE - 296.6719 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3247676 VELOCITY : -8.52530353E-16 8.56823308E-16 4.83462847E-04 ANGULAR MOMENTUM : 33.558498 -13.573700 -1.52181555E-12 KINETIC ENERGY : 4.11044669E-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> 1246800 2493.60000 -396.84111 244.95359 -641.79470 296.66969 DYNA PROP> 21.78838 -394.36359 252.38019 2.47752 429.51245 DYNA INTERN> 86.85246 108.69493 0.00000 36.75336 35.87330 DYNA EXTERN> -173.42964 -469.79869 0.00000 -266.74041 0.00000 DYNA PRESS> 0.00000 -286.34163 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 -396.54292 254.18368 -650.72659 307.84848 DYNA PROP> 22.08921 -394.53006 261.94244 2.01285 809.06900 DYNA INTERN> 87.25573 98.24884 0.00000 36.41210 39.68809 DYNA EXTERN> -174.76739 -469.68000 0.00000 -267.88396 0.00000 DYNA PRESS> 0.00000 -539.37934 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 -396.62960 235.61749 -632.24709 285.36249 DYNA PROP> 21.74367 -394.50155 243.14277 2.12805 -42.66940 DYNA INTERN> 82.70113 114.38032 0.00000 37.67803 38.36080 DYNA EXTERN> -160.99470 -482.51214 0.00000 -261.86053 0.00000 DYNA PRESS> 0.00000 28.44627 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -397.83468 246.24914 -644.08383 298.23876 AVER PROP> 21.66425 -395.37806 253.61910 2.45663 259.23519 AVER INTERN> 83.26289 107.86589 0.00000 33.57251 36.90405 AVER EXTERN> -167.86231 -468.20889 0.00000 -269.61796 0.00000 AVER PRESS> 0.00000 -172.82346 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2494.00000 7.80370 9.39371 9.35218 11.37697 FLUC PROP> 0.71051 7.82811 9.20776 0.44782 247.44812 FLUC INTERN> 6.60601 6.77285 0.00000 4.01215 4.40819 FLUC EXTERN> 6.08289 5.87590 0.00000 3.24805 0.00000 FLUC PRESS> 0.00000 164.96541 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 1.64155564E-02 1.64155564E-02 E AT STEP 0 : -403.59404 -403.59404 CORR. COEFFICIENT : 0.60535192 0.60535192 VELOCITIES HAVE BEEN SCALED - 0.99155 OLD TEMPERATURE - 285.3625 NEW TEMPERATURE - 280.5582 DETAILS ABOUT CENTRE OF MASS POSITION : 1.42400406E-02 2.75756885E-02 -9.3303115 VELOCITY : -5.52856843E-15 -1.29243197E-15 -1.08008773E-03 ANGULAR MOMENTUM : 23.357852 6.8772436 -9.48049053E-11 KINETIC ENERGY : 2.05154419E-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> 1247000 2494.00000 -400.59919 231.64790 -632.24709 280.55482 DYNA PROP> 21.74367 -398.08474 239.17234 2.51445 -43.14398 DYNA INTERN> 82.70113 114.38032 0.00000 37.67803 38.36080 DYNA EXTERN> -160.99470 -482.51214 0.00000 -261.86053 0.00000 DYNA PRESS> 0.00000 28.76265 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 -400.99300 250.07891 -651.07191 302.87709 DYNA PROP> 21.17016 -398.46923 256.96188 2.52377 131.75936 DYNA INTERN> 86.03152 102.18759 0.00000 28.27514 38.81285 DYNA EXTERN> -167.19719 -475.21456 0.00000 -263.96726 0.00000 DYNA PRESS> 0.00000 -87.83957 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 -400.67498 243.27885 -643.95383 294.64137 DYNA PROP> 21.00616 -398.40085 250.16516 2.27413 62.31129 DYNA INTERN> 76.34001 122.88112 0.00000 33.68425 36.08210 DYNA EXTERN> -173.73949 -475.76423 0.00000 -263.43758 0.00000 DYNA PRESS> 0.00000 -41.54086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.67498 243.27885 -643.95383 294.64137 DYNA PROP> 21.00616 -399.18461 250.16516 1.49036 62.31129 DYNA INTERN> 76.34001 122.88112 0.00000 33.68425 36.08210 DYNA EXTERN> -173.73949 -475.76423 0.00000 -263.43758 0.00000 DYNA PRESS> 0.00000 -41.54086 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 -400.79701 252.64316 -653.44018 305.98273 DYNA PROP> 20.61360 -398.36797 259.59430 2.42904 82.15002 DYNA INTERN> 77.75901 108.54898 0.00000 29.03695 43.63743 DYNA EXTERN> -179.23319 -472.82481 0.00000 -260.36454 0.00000 DYNA PRESS> 0.00000 -54.76668 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 -400.88789 265.43025 -666.31815 321.46951 DYNA PROP> 21.60724 -398.47000 272.49240 2.41789 450.46979 DYNA INTERN> 90.54581 83.19647 0.00000 34.31320 34.36125 DYNA EXTERN> -165.25999 -483.09926 0.00000 -260.37563 0.00000 DYNA PRESS> 0.00000 -300.31319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.88789 265.43025 -666.31815 321.46951 DYNA PROP> 21.60724 -398.14916 272.49240 2.73873 450.46979 DYNA INTERN> 90.54581 83.19647 0.00000 34.31320 34.36125 DYNA EXTERN> -165.25999 -483.09926 0.00000 -260.37563 0.00000 DYNA PRESS> 0.00000 -300.31319 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 -400.60523 247.82294 -648.42817 300.14483 DYNA PROP> 21.17303 -398.40596 255.12209 2.19928 197.37577 DYNA INTERN> 77.46022 109.49387 0.00000 35.05846 37.44581 DYNA EXTERN> -164.29437 -483.94219 0.00000 -259.64997 0.00000 DYNA PRESS> 0.00000 -131.58385 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 -400.76735 243.52847 -644.29582 294.94369 DYNA PROP> 20.95742 -398.48060 250.71194 2.28675 162.52459 DYNA INTERN> 78.51618 107.23642 0.00000 37.45404 36.72190 DYNA EXTERN> -173.46077 -463.46729 0.00000 -267.29630 0.00000 DYNA PRESS> 0.00000 -108.34973 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.76735 243.52847 -644.29582 294.94369 DYNA PROP> 20.95742 -399.72889 250.71194 1.03846 162.52459 DYNA INTERN> 78.51618 107.23642 0.00000 37.45404 36.72190 DYNA EXTERN> -173.46077 -463.46729 0.00000 -267.29630 0.00000 DYNA PRESS> 0.00000 -108.34973 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 -400.97194 255.16533 -656.13727 309.03739 DYNA PROP> 20.62521 -398.58656 262.08687 2.38538 428.87959 DYNA INTERN> 80.87538 106.51058 0.00000 32.71917 37.04696 DYNA EXTERN> -171.95417 -472.90571 0.00000 -268.42947 0.00000 DYNA PRESS> 0.00000 -285.91972 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 -400.44811 239.94134 -640.38945 290.59922 DYNA PROP> 21.28739 -398.74056 247.41894 1.70756 553.21401 DYNA INTERN> 81.53292 112.73857 0.00000 40.94765 35.51322 DYNA EXTERN> -175.63960 -466.32976 0.00000 -269.15245 0.00000 DYNA PRESS> 0.00000 -368.80934 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.44811 239.94134 -640.38945 290.59922 DYNA PROP> 21.28739 -399.62435 247.41894 0.82376 553.21401 DYNA INTERN> 81.53292 112.73857 0.00000 40.94765 35.51322 DYNA EXTERN> -175.63960 -466.32976 0.00000 -269.15245 0.00000 DYNA PRESS> 0.00000 -368.80934 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 -400.22497 230.48642 -630.71139 279.14812 DYNA PROP> 22.33162 -398.66181 238.19236 1.56316 167.84739 DYNA INTERN> 90.74618 106.47827 0.00000 38.42700 35.01323 DYNA EXTERN> -169.25089 -463.34667 0.00000 -268.77849 0.00000 DYNA PRESS> 0.00000 -111.89826 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 -400.97496 249.95049 -650.92545 302.72156 DYNA PROP> 21.22776 -398.63862 256.82595 2.33634 589.79059 DYNA INTERN> 87.13986 115.79970 0.00000 33.82279 32.49672 DYNA EXTERN> -181.20445 -471.77808 0.00000 -267.20198 0.00000 DYNA PRESS> 0.00000 -393.19372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.84582 246.55597 -647.40179 298.61037 AVER PROP> 21.13721 -398.50568 253.57863 2.34014 263.53183 AVER INTERN> 80.77490 109.33834 0.00000 33.08115 38.13436 AVER EXTERN> -170.29623 -473.73056 0.00000 -264.70376 0.00000 AVER PRESS> 0.00000 -175.68789 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2496.00000 0.39205 8.18962 8.42708 9.91867 FLUC PROP> 0.65151 0.10412 7.95953 0.41542 239.83429 FLUC INTERN> 6.32187 6.83512 0.00000 3.52336 4.73161 FLUC EXTERN> 6.40837 7.12419 0.00000 3.40707 0.00000 FLUC PRESS> 0.00000 159.88953 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): -2.09742931E-04 -2.09742931E-04 E AT STEP 0 : -398.40071 -398.40071 CORR. COEFFICIENT : -0.58149287 -0.58149287 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.97496 249.95049 -650.92545 302.72156 DYNA PROP> 21.22776 -400.16912 256.82595 0.80584 589.79059 DYNA INTERN> 87.13986 115.79970 0.00000 33.82279 32.49672 DYNA EXTERN> -181.20445 -471.77808 0.00000 -267.20198 0.00000 DYNA PRESS> 0.00000 -393.19372 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 -400.62435 238.57024 -639.19459 288.93864 DYNA PROP> 21.33016 -398.70418 245.67672 1.92017 371.89368 DYNA INTERN> 81.28763 105.04187 0.00000 41.76713 41.75360 DYNA EXTERN> -164.87388 -474.99843 0.00000 -269.17250 0.00000 DYNA PRESS> 0.00000 -247.92912 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 -400.69540 240.14877 -640.84416 290.85044 DYNA PROP> 21.16269 -398.47909 247.03977 2.21630 -101.74309 DYNA INTERN> 79.15558 98.44935 0.00000 43.70521 41.19908 DYNA EXTERN> -166.85460 -471.14269 0.00000 -265.35610 0.00000 DYNA PRESS> 0.00000 67.82872 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.69540 240.14877 -640.84416 290.85044 DYNA PROP> 21.16269 -397.60603 247.03977 3.08937 -101.74309 DYNA INTERN> 79.15558 98.44935 0.00000 43.70521 41.19908 DYNA EXTERN> -166.85460 -471.14269 0.00000 -265.35610 0.00000 DYNA PRESS> 0.00000 67.82872 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 -401.15947 247.48012 -648.63959 299.72963 DYNA PROP> 20.82576 -398.70248 254.25991 2.45699 86.43821 DYNA INTERN> 74.73899 114.92539 0.00000 36.69538 39.09359 DYNA EXTERN> -172.16489 -473.84165 0.00000 -268.08640 0.00000 DYNA PRESS> 0.00000 -57.62547 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 -400.68350 239.82428 -640.50779 290.45744 DYNA PROP> 21.61289 -398.73368 246.95222 1.94983 325.65079 DYNA INTERN> 83.42320 117.57720 0.00000 38.69965 39.09198 DYNA EXTERN> -165.35411 -486.36161 0.00000 -267.58409 0.00000 DYNA PRESS> 0.00000 -217.10053 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.68350 239.82428 -640.50779 290.45744 DYNA PROP> 21.61289 -398.56736 246.95222 2.11614 325.65079 DYNA INTERN> 83.42320 117.57720 0.00000 38.69965 39.09198 DYNA EXTERN> -165.35411 -486.36161 0.00000 -267.58409 0.00000 DYNA PRESS> 0.00000 -217.10053 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 -401.31059 250.25463 -651.56522 303.08991 DYNA PROP> 20.71506 -398.43489 256.56036 2.87570 651.24619 DYNA INTERN> 86.84604 110.20568 0.00000 37.30427 31.74367 DYNA EXTERN> -173.50127 -478.67219 0.00000 -265.49142 0.00000 DYNA PRESS> 0.00000 -434.16412 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 -400.94410 244.62201 -645.56611 296.26810 DYNA PROP> 21.06366 -398.40016 251.42494 2.54395 322.79405 DYNA INTERN> 89.23638 100.52518 0.00000 32.45826 35.57528 DYNA EXTERN> -161.69892 -477.25826 0.00000 -264.40404 0.00000 DYNA PRESS> 0.00000 -215.19603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.94410 244.62201 -645.56611 296.26810 DYNA PROP> 21.06366 -397.47231 251.42494 3.47179 322.79405 DYNA INTERN> 89.23638 100.52518 0.00000 32.45826 35.57528 DYNA EXTERN> -161.69892 -477.25826 0.00000 -264.40404 0.00000 DYNA PRESS> 0.00000 -215.19603 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 -400.18753 238.56140 -638.74894 288.92794 DYNA PROP> 22.08596 -398.46737 245.88906 1.72017 277.51764 DYNA INTERN> 96.75441 103.11857 0.00000 25.91045 34.94064 DYNA EXTERN> -159.93789 -472.62989 0.00000 -266.90523 0.00000 DYNA PRESS> 0.00000 -185.01176 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 -400.86197 253.21741 -654.07938 306.67821 DYNA PROP> 20.48789 -398.33137 259.73194 2.53060 -82.06930 DYNA INTERN> 76.64496 101.26804 0.00000 37.97734 36.27161 DYNA EXTERN> -161.36249 -477.52339 0.00000 -267.35546 0.00000 DYNA PRESS> 0.00000 54.71286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.86197 253.21741 -654.07938 306.67821 DYNA PROP> 20.48789 -398.59472 259.73194 2.26725 -82.06930 DYNA INTERN> 76.64496 101.26804 0.00000 37.97734 36.27161 DYNA EXTERN> -161.36249 -477.52339 0.00000 -267.35546 0.00000 DYNA PRESS> 0.00000 54.71286 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 -400.44167 244.25548 -644.69716 295.82419 DYNA PROP> 21.62862 -398.49760 251.30757 1.94407 -219.64724 DYNA INTERN> 86.21775 97.56690 0.00000 37.97048 32.22480 DYNA EXTERN> -163.20012 -467.74316 0.00000 -267.73382 0.00000 DYNA PRESS> 0.00000 146.43149 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 -401.30018 246.75653 -648.05671 298.85327 DYNA PROP> 20.23893 -398.50556 253.07890 2.79462 -4.54260 DYNA INTERN> 68.57227 114.48659 0.00000 38.20528 33.39113 DYNA EXTERN> -170.97402 -464.28767 0.00000 -267.45029 0.00000 DYNA PRESS> 0.00000 3.02840 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.79866 246.24476 -647.04342 298.23345 AVER PROP> 21.02289 -398.51512 253.09376 2.28354 236.72321 AVER INTERN> 80.97448 109.07047 0.00000 35.84132 35.17155 AVER EXTERN> -166.48537 -474.75242 0.00000 -266.86344 0.00000 AVER PRESS> 0.00000 -157.81547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2498.00000 0.37496 8.82334 9.05461 10.68617 FLUC PROP> 0.60685 0.11884 8.62012 0.38930 268.90736 FLUC INTERN> 6.23909 7.47637 0.00000 4.46469 4.04987 FLUC EXTERN> 6.88820 6.67012 0.00000 2.06783 0.00000 FLUC PRESS> 0.00000 179.27158 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.33280795E-04 2.33280795E-04 E AT STEP 0 : -398.63187 -398.63187 CORR. COEFFICIENT : 0.56664902 0.56664902 DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -401.30018 246.75653 -648.05671 298.85327 DYNA PROP> 20.23893 -399.93831 253.07890 1.36187 -4.54260 DYNA INTERN> 68.57227 114.48659 0.00000 38.20528 33.39113 DYNA EXTERN> -170.97402 -464.28767 0.00000 -267.45029 0.00000 DYNA PRESS> 0.00000 3.02840 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 -400.87999 240.63644 -641.51643 291.44108 DYNA PROP> 20.97361 -398.27614 247.19277 2.60385 -99.02703 DYNA INTERN> 73.35281 106.22232 0.00000 37.91251 33.64129 DYNA EXTERN> -151.22675 -478.82842 0.00000 -262.59019 0.00000 DYNA PRESS> 0.00000 66.01802 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 -400.95271 245.69445 -646.64716 297.56696 DYNA PROP> 20.17706 -398.36865 252.02062 2.58406 363.15641 DYNA INTERN> 82.45147 105.86556 0.00000 39.09774 35.98439 DYNA EXTERN> -174.06533 -469.85405 0.00000 -266.12696 0.00000 DYNA PRESS> 0.00000 -242.10427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.95271 245.69445 -646.64716 297.56696 DYNA PROP> 20.17706 -400.74604 252.02062 0.20667 363.15641 DYNA INTERN> 82.45147 105.86556 0.00000 39.09774 35.98439 DYNA EXTERN> -174.06533 -469.85405 0.00000 -266.12696 0.00000 DYNA PRESS> 0.00000 -242.10427 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 -400.23190 229.13502 -629.36691 277.51140 DYNA PROP> 21.26792 -398.32191 236.10857 1.90998 127.49289 DYNA INTERN> 82.21453 112.55077 0.00000 39.53856 34.63863 DYNA EXTERN> -161.38141 -471.55368 0.00000 -265.37431 0.00000 DYNA PRESS> 0.00000 -84.99526 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 -400.17806 238.90294 -639.08100 289.34158 DYNA PROP> 21.34925 -398.34323 245.81526 1.83484 -355.33531 DYNA INTERN> 74.34705 101.44871 0.00000 30.55274 47.40487 DYNA EXTERN> -144.06903 -485.15982 0.00000 -263.60552 0.00000 DYNA PRESS> 0.00000 236.89021 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.17806 238.90294 -639.08100 289.34158 DYNA PROP> 21.34925 -398.65768 245.81526 1.52039 -355.33531 DYNA INTERN> 74.34705 101.44871 0.00000 30.55274 47.40487 DYNA EXTERN> -144.06903 -485.15982 0.00000 -263.60552 0.00000 DYNA PRESS> 0.00000 236.89021 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 -400.49208 249.54028 -650.03236 302.22474 DYNA PROP> 20.82650 -398.26444 256.14922 2.22764 90.90041 DYNA INTERN> 78.79304 99.45202 0.00000 34.66795 35.22619 DYNA EXTERN> -163.73887 -468.25842 0.00000 -266.17428 0.00000 DYNA PRESS> 0.00000 -60.60027 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 -400.61064 238.18261 -638.79325 288.46918 DYNA PROP> 20.82111 -398.29407 244.87888 2.31657 228.08324 DYNA INTERN> 86.26541 107.16158 0.00000 37.17955 33.20077 DYNA EXTERN> -167.37558 -468.11045 0.00000 -267.11454 0.00000 DYNA PRESS> 0.00000 -152.05549 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.61064 238.18261 -638.79325 288.46918 DYNA PROP> 20.82111 -399.26967 244.87888 1.34097 228.08324 DYNA INTERN> 86.26541 107.16158 0.00000 37.17955 33.20077 DYNA EXTERN> -167.37558 -468.11045 0.00000 -267.11454 0.00000 DYNA PRESS> 0.00000 -152.05549 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 -399.87089 233.01773 -632.88862 282.21385 DYNA PROP> 21.60160 -398.27989 240.25684 1.59100 -95.28228 DYNA INTERN> 83.53881 115.80319 0.00000 33.65689 30.20605 DYNA EXTERN> -165.65279 -468.81283 0.00000 -261.62793 0.00000 DYNA PRESS> 0.00000 63.52152 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 -400.57789 243.05579 -643.63368 294.37121 DYNA PROP> 20.77074 -398.33187 249.61657 2.24602 -117.24086 DYNA INTERN> 83.88789 110.38518 0.00000 27.08280 36.29346 DYNA EXTERN> -171.82981 -460.63967 0.00000 -268.81354 0.00000 DYNA PRESS> 0.00000 78.16057 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.57789 243.05579 -643.63368 294.37121 DYNA PROP> 20.77074 -396.20852 249.61657 4.36936 -117.24086 DYNA INTERN> 83.88789 110.38518 0.00000 27.08280 36.29346 DYNA EXTERN> -171.82981 -460.63967 0.00000 -268.81354 0.00000 DYNA PRESS> 0.00000 78.16057 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 -400.59408 228.55791 -629.15199 276.81245 DYNA PROP> 20.66263 -398.34415 235.08157 2.24993 172.43523 DYNA INTERN> 85.13771 103.71462 0.00000 30.51158 38.74440 DYNA EXTERN> -146.63470 -469.27741 0.00000 -271.34820 0.00000 DYNA PRESS> 0.00000 -114.95682 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 -400.43698 233.59126 -634.02824 282.90847 DYNA PROP> 20.37952 -398.52320 240.42144 1.91378 -196.29019 DYNA INTERN> 72.81485 115.23863 0.00000 39.42861 38.87475 DYNA EXTERN> -146.21349 -484.29191 0.00000 -269.87969 0.00000 DYNA PRESS> 0.00000 130.86013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> Averages for the last 1000 steps: AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe 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 -400.58214 241.09794 -641.68008 292.00000 AVER PROP> 20.80452 -398.35025 247.79541 2.23189 253.19457 AVER INTERN> 80.80846 109.08274 0.00000 35.40797 35.05244 AVER EXTERN> -163.58675 -471.24162 0.00000 -267.20331 0.00000 AVER PRESS> 0.00000 -168.79638 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNAMC> RMS fluctuations for the last 1000 steps: FLUC> 1000 2500.00000 0.35721 8.17985 8.40772 9.90683 FLUC PROP> 0.59993 0.08545 7.95528 0.37810 260.76573 FLUC INTERN> 6.18735 7.07809 0.00000 4.88349 4.26937 FLUC EXTERN> 7.47356 6.39603 0.00000 2.66696 0.00000 FLUC PRESS> 0.00000 173.84382 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DRIFT/STEP (LAST-TOTAL): 2.11419321E-05 2.11419321E-05 E AT STEP 0 : -398.36083 -398.36083 CORR. COEFFICIENT : 7.14262690E-02 7.14262690E-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> 1250000 2500.00000 -400.43698 233.59126 -634.02824 282.90847 DYNA PROP> 20.37952 -399.33559 240.42144 1.10139 -196.29019 DYNA INTERN> 72.81485 115.23863 0.00000 39.42861 38.87475 DYNA EXTERN> -146.21349 -484.29191 0.00000 -269.87969 0.00000 DYNA PRESS> 0.00000 130.86013 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 -400.89409 239.91453 -640.80862 290.56675 DYNA PROP> 20.95331 -398.47674 246.41015 2.41734 103.55836 DYNA INTERN> 79.50909 109.59446 0.00000 28.46450 37.89798 DYNA EXTERN> -163.37099 -461.48531 0.00000 -271.41835 0.00000 DYNA PRESS> 0.00000 -69.03890 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 -400.11443 231.40771 -631.52213 280.26391 DYNA PROP> 21.51769 -398.36037 238.54858 1.75406 900.43066 DYNA INTERN> 89.64266 115.18769 0.00000 35.41175 39.95039 DYNA EXTERN> -180.21011 -459.98946 0.00000 -271.51506 0.00000 DYNA PRESS> 0.00000 -600.28711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.11443 231.40771 -631.52213 280.26391 DYNA PROP> 21.51769 -398.96164 238.54858 1.15279 900.43066 DYNA INTERN> 89.64266 115.18769 0.00000 35.41175 39.95039 DYNA EXTERN> -180.21011 -459.98946 0.00000 -271.51506 0.00000 DYNA PRESS> 0.00000 -600.28711 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 -400.10681 233.54841 -633.65522 282.85657 DYNA PROP> 21.26018 -398.36453 240.60818 1.74229 195.25966 DYNA INTERN> 82.55373 113.27820 0.00000 46.29263 34.00490 DYNA EXTERN> -162.25602 -482.19762 0.00000 -265.33105 0.00000 DYNA PRESS> 0.00000 -130.17311 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 -400.39773 245.70523 -646.10296 297.58001 DYNA PROP> 20.94462 -398.24584 252.45208 2.15189 151.33307 DYNA INTERN> 81.06276 113.15333 0.00000 38.78273 34.57599 DYNA EXTERN> -170.69242 -475.73074 0.00000 -267.25461 0.00000 DYNA PRESS> 0.00000 -100.88871 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature DYNA PROP: GRMS HFCTote HFCKe EHFCor 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 -400.39773 245.70523 -646.10296 297.58001 DYNA PROP> 20.94462 -398.46108 252.45208 1.93665 151.33307 DYNA INTERN> 81.06276 113.15333 0.00000 38.78273 34.57599 DYNA EXTERN> -170.69242 -475.73074 0.00000 -267.25461 0.00000 DYNA PRESS> 0.00000 -100.88871 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